#METABOLOMICS WORKBENCH ythzhang_20201105_104615 DATATRACK_ID:2231 STUDY_ID:ST001613 ANALYSIS_ID:AN002648 PROJECT_ID:000000 VERSION 1 CREATED_ON December 1, 2020, 1:39 pm #PROJECT PR:PROJECT_TITLE Comparing gas chromatography with time-of-flight, quadrupole time-of-light and PR:PROJECT_TITLE quadrupole mass spectrometry for stable isotope tracing PR:PROJECT_SUMMARY Stable isotope tracers are applied in vivo and in vitro studies to reveal the PR:PROJECT_SUMMARY activity of enzymes and intracellular metabolic pathways. Most often, such PR:PROJECT_SUMMARY tracers are used with gas chromatography coupled to mass spectrometry (GC-MS) PR:PROJECT_SUMMARY due to its ease of operation and reproducible mass spectral databases. PR:PROJECT_SUMMARY Differences in isotope tracer performance of classic GC-quadrupole MS instrument PR:PROJECT_SUMMARY and newer time-of-flight instruments are not well-studied. Here, we used three PR:PROJECT_SUMMARY commercially available instruments for the analysis of identical samples from a PR:PROJECT_SUMMARY stable isotope labeling study that used [U-13C6] d-glucose to investigate the PR:PROJECT_SUMMARY metabolism of Rothia mucilaginosa with respect to 29 amino acids and hydroxyl PR:PROJECT_SUMMARY acids involved in primary metabolism. Overall, all three GC-MS instruments PR:PROJECT_SUMMARY (low-resolution GC-SQ-MS, low-resolution GC-TOF-MS, and high-resolution PR:PROJECT_SUMMARY GC-Q-TOF-MS) can be used to perform stable isotope tracing studies for PR:PROJECT_SUMMARY glycolytic intermediates, TCA metabolites and amino acids, yielding similar PR:PROJECT_SUMMARY biological results, with high-resolution GC-Q-TOF-MS offering additional PR:PROJECT_SUMMARY capabilities to identify chemical structures of unknown compounds that might PR:PROJECT_SUMMARY show significant isotope enrichments in biological studies. PR:INSTITUTE UC Davis PR:LAST_NAME Zhang PR:FIRST_NAME Ying PR:ADDRESS 451 East Health Science Drive, Davis, CA, 95616, USA PR:EMAIL ythzhang@ucdavis.edu PR:PHONE 1-530-752-8129 #STUDY ST:STUDY_TITLE Comparing gas chromatography with time-of-flight, quadrupole time-of-light and ST:STUDY_TITLE quadrupole mass spectrometry for stable isotope tracing ST:STUDY_SUMMARY Stable isotope tracers are applied in vivo and in vitro studies to reveal the ST:STUDY_SUMMARY activity of enzymes and intracellular metabolic pathways. Most often, such ST:STUDY_SUMMARY tracers are used with gas chromatography coupled to mass spectrometry (GC-MS) ST:STUDY_SUMMARY due to its ease of operation and reproducible mass spectral databases. ST:STUDY_SUMMARY Differences in isotope tracer performance of classic GC-quadrupole MS instrument ST:STUDY_SUMMARY and newer time-of-flight instruments are not well-studied. Here, we used three ST:STUDY_SUMMARY commercially available instruments for the analysis of identical samples from a ST:STUDY_SUMMARY stable isotope labeling study that used [U-13C6] d-glucose to investigate the ST:STUDY_SUMMARY metabolism of Rothia mucilaginosa with respect to 29 amino acids and hydroxyl ST:STUDY_SUMMARY acids involved in primary metabolism. Overall, all three GC-MS instruments ST:STUDY_SUMMARY (low-resolution GC-SQ-MS, low-resolution GC-TOF-MS, and high-resolution ST:STUDY_SUMMARY GC-Q-TOF-MS) can be used to perform stable isotope tracing studies for ST:STUDY_SUMMARY glycolytic intermediates, TCA metabolites and amino acids, yielding similar ST:STUDY_SUMMARY biological results, with high-resolution GC-Q-TOF-MS offering additional ST:STUDY_SUMMARY capabilities to identify chemical structures of unknown compounds that might ST:STUDY_SUMMARY show significant isotope enrichments in biological studies. ST:INSTITUTE University of California, Davis ST:LAST_NAME Zhang ST:FIRST_NAME Ying ST:ADDRESS 451 East Health Science Drive, Davis, CA, 95616, USA ST:EMAIL ythzhang@ucdavis.edu ST:PHONE 1-530-752-8129 #SUBJECT SU:SUBJECT_TYPE Bacteria SU:SUBJECT_SPECIES Rothia mucilaginosa SU:TAXONOMY_ID 43675 SU:GENOTYPE_STRAIN RmFLR01 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 171009bBG_1_001_1 Condition:Anaerobic | Collection Time:4h Replicates=Rothia1; RAW_FILE_NAME=171009bBG_1_001_1.D SUBJECT_SAMPLE_FACTORS - 171009bBG_1_002_1 Condition:Anaerobic | Collection Time:4h Replicates=Rothia1; RAW_FILE_NAME=171009bBG_1_002_1.D SUBJECT_SAMPLE_FACTORS - 171009bBG_1_003_1 Condition:Anaerobic | Collection Time:4h Replicates=Rothia1; RAW_FILE_NAME=171009bBG_1_003_1.D SUBJECT_SAMPLE_FACTORS - 171009bBG_1_004_1 Condition:Anaerobic | Collection Time:4h Replicates=Rothia1; RAW_FILE_NAME=171009bBG_1_004_1.D SUBJECT_SAMPLE_FACTORS - 171009bBG_1_005_1 Condition:Anaerobic | Collection Time:4h Replicates=Rothia1; 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RAW_FILE_NAME=171012bBG_11_001_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_11_002_1 Condition:Anaerobic | Collection Time:12h Replicates=Rothia11; RAW_FILE_NAME=171012bBG_11_002_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_11_003_1 Condition:Anaerobic | Collection Time:12h Replicates=Rothia11; RAW_FILE_NAME=171012bBG_11_003_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_11_004_1 Condition:Anaerobic | Collection Time:12h Replicates=Rothia11; RAW_FILE_NAME=171012bBG_11_004_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_11_005_1 Condition:Anaerobic | Collection Time:12h Replicates=Rothia11; RAW_FILE_NAME=171012bBG_11_005_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_11_006_1 Condition:Anaerobic | Collection Time:12h Replicates=Rothia11; RAW_FILE_NAME=171012bBG_11_006_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_11_007_1 Condition:Anaerobic | Collection Time:12h Replicates=Rothia11; RAW_FILE_NAME=171012bBG_11_007_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_11_008_1 Condition:Anaerobic | Collection Time:12h Replicates=Rothia11; RAW_FILE_NAME=171012bBG_11_008_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_11_009_1 Condition:Anaerobic | Collection Time:12h Replicates=Rothia11; RAW_FILE_NAME=171012bBG_11_009_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_11_010_1 Condition:Anaerobic | Collection Time:12h Replicates=Rothia11; RAW_FILE_NAME=171012bBG_11_010_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_12_001_1 Condition:Anaerobic | Collection Time:12h Replicates=Rothia12; RAW_FILE_NAME=171012bBG_12_001_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_12_002_1 Condition:Anaerobic | Collection Time:12h Replicates=Rothia12; RAW_FILE_NAME=171012bBG_12_002_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_12_003_1 Condition:Anaerobic | Collection Time:12h Replicates=Rothia12; RAW_FILE_NAME=171012bBG_12_003_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_12_004_1 Condition:Anaerobic | Collection Time:12h Replicates=Rothia12; RAW_FILE_NAME=171012bBG_12_004_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_12_005_1 Condition:Anaerobic | Collection Time:12h Replicates=Rothia12; RAW_FILE_NAME=171012bBG_12_005_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_12_006_1 Condition:Anaerobic | Collection Time:12h Replicates=Rothia12; RAW_FILE_NAME=171012bBG_12_006_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_12_007_1 Condition:Anaerobic | Collection Time:12h Replicates=Rothia12; RAW_FILE_NAME=171012bBG_12_007_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_12_008_1 Condition:Anaerobic | Collection Time:12h Replicates=Rothia12; RAW_FILE_NAME=171012bBG_12_008_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_12_009_1 Condition:Anaerobic | Collection Time:12h Replicates=Rothia12; RAW_FILE_NAME=171012bBG_12_009_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_12_010_1 Condition:Anaerobic | Collection Time:12h Replicates=Rothia12; RAW_FILE_NAME=171012bBG_12_010_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_34_001_1 Condition:Ambient | Collection Time:4h Replicates=Rothia34; RAW_FILE_NAME=171012bBG_34_001_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_34_002_1 Condition:Ambient | Collection Time:4h Replicates=Rothia34; RAW_FILE_NAME=171012bBG_34_002_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_34_003_1 Condition:Ambient | Collection Time:4h Replicates=Rothia34; RAW_FILE_NAME=171012bBG_34_003_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_34_004_1 Condition:Ambient | Collection Time:4h Replicates=Rothia34; RAW_FILE_NAME=171012bBG_34_004_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_34_005_1 Condition:Ambient | Collection Time:4h Replicates=Rothia34; RAW_FILE_NAME=171012bBG_34_005_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_34_006_1 Condition:Ambient | Collection Time:4h Replicates=Rothia34; RAW_FILE_NAME=171012bBG_34_006_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_34_007_1 Condition:Ambient | Collection Time:4h Replicates=Rothia34; RAW_FILE_NAME=171012bBG_34_007_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_34_008_1 Condition:Ambient | Collection Time:4h Replicates=Rothia34; RAW_FILE_NAME=171012bBG_34_008_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_34_009_1 Condition:Ambient | Collection Time:4h Replicates=Rothia34; RAW_FILE_NAME=171012bBG_34_009_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_34_010_1 Condition:Ambient | Collection Time:4h Replicates=Rothia34; RAW_FILE_NAME=171012bBG_34_010_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_35_001_1 Condition:Ambient | Collection Time:4h Replicates=Rothia35; RAW_FILE_NAME=171012bBG_35_001_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_35_002_1 Condition:Ambient | Collection Time:4h Replicates=Rothia35; RAW_FILE_NAME=171012bBG_35_002_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_35_003_1 Condition:Ambient | Collection Time:4h Replicates=Rothia35; RAW_FILE_NAME=171012bBG_35_003_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_35_004_1 Condition:Ambient | Collection Time:4h Replicates=Rothia35; RAW_FILE_NAME=171012bBG_35_004_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_35_005_1 Condition:Ambient | Collection Time:4h Replicates=Rothia35; RAW_FILE_NAME=171012bBG_35_005_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_35_006_1 Condition:Ambient | Collection Time:4h Replicates=Rothia35; RAW_FILE_NAME=171012bBG_35_006_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_35_007_1 Condition:Ambient | Collection Time:4h Replicates=Rothia35; RAW_FILE_NAME=171012bBG_35_007_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_35_008_1 Condition:Ambient | Collection Time:4h Replicates=Rothia35; RAW_FILE_NAME=171012bBG_35_008_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_35_009_1 Condition:Ambient | Collection Time:4h Replicates=Rothia35; RAW_FILE_NAME=171012bBG_35_009_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_35_010_1 Condition:Ambient | Collection Time:4h Replicates=Rothia35; RAW_FILE_NAME=171012bBG_35_010_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_36_010_1 Condition:Ambient | Collection Time:4h Replicates=Rothia36; RAW_FILE_NAME=171012bBG_36_010_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_36_009_1 Condition:Ambient | Collection Time:4h Replicates=Rothia36; RAW_FILE_NAME=171012bBG_36_009_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_36_008_1 Condition:Ambient | Collection Time:4h Replicates=Rothia36; RAW_FILE_NAME=171012bBG_36_008_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_36_007_1 Condition:Ambient | Collection Time:4h Replicates=Rothia36; RAW_FILE_NAME=171012bBG_36_007_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_36_006_1 Condition:Ambient | Collection Time:4h Replicates=Rothia36; RAW_FILE_NAME=171012bBG_36_006_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_36_005_1 Condition:Ambient | Collection Time:4h Replicates=Rothia36; RAW_FILE_NAME=171012bBG_36_005_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_36_004_1 Condition:Ambient | Collection Time:4h Replicates=Rothia36; RAW_FILE_NAME=171012bBG_36_004_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_36_003_1 Condition:Ambient | Collection Time:4h Replicates=Rothia36; RAW_FILE_NAME=171012bBG_36_003_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_36_002_1 Condition:Ambient | Collection Time:4h Replicates=Rothia36; RAW_FILE_NAME=171012bBG_36_002_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_36_001_1 Condition:Ambient | Collection Time:4h Replicates=Rothia36; RAW_FILE_NAME=171012bBG_36_001_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_37_001_1 Condition:Ambient | Collection Time:8h Replicates=Rothia37; RAW_FILE_NAME=171012bBG_37_001_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_37_002_1 Condition:Ambient | Collection Time:8h Replicates=Rothia37; RAW_FILE_NAME=171012bBG_37_002_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_37_003_1 Condition:Ambient | Collection Time:8h Replicates=Rothia37; RAW_FILE_NAME=171012bBG_37_003_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_37_004_1 Condition:Ambient | Collection Time:8h Replicates=Rothia37; RAW_FILE_NAME=171012bBG_37_004_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_37_005_1 Condition:Ambient | Collection Time:8h Replicates=Rothia37; RAW_FILE_NAME=171012bBG_37_005_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_37_006_1 Condition:Ambient | Collection Time:8h Replicates=Rothia37; RAW_FILE_NAME=171012bBG_37_006_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_37_007_1 Condition:Ambient | Collection Time:8h Replicates=Rothia37; RAW_FILE_NAME=171012bBG_37_007_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_37_008_1 Condition:Ambient | Collection Time:8h Replicates=Rothia37; RAW_FILE_NAME=171012bBG_37_008_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_37_009_1 Condition:Ambient | Collection Time:8h Replicates=Rothia37; RAW_FILE_NAME=171012bBG_37_009_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_37_010_1 Condition:Ambient | Collection Time:8h Replicates=Rothia37; RAW_FILE_NAME=171012bBG_37_010_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_38_001_1 Condition:Ambient | Collection Time:8h Replicates=Rothia38; RAW_FILE_NAME=171012bBG_38_001_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_38_002_1 Condition:Ambient | Collection Time:8h Replicates=Rothia38; RAW_FILE_NAME=171012bBG_38_002_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_38_003_1 Condition:Ambient | Collection Time:8h Replicates=Rothia38; RAW_FILE_NAME=171012bBG_38_003_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_38_004_1 Condition:Ambient | Collection Time:8h Replicates=Rothia38; RAW_FILE_NAME=171012bBG_38_004_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_38_005_1 Condition:Ambient | Collection Time:8h Replicates=Rothia38; RAW_FILE_NAME=171012bBG_38_005_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_38_006_1 Condition:Ambient | Collection Time:8h Replicates=Rothia38; RAW_FILE_NAME=171012bBG_38_006_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_38_007_1 Condition:Ambient | Collection Time:8h Replicates=Rothia38; RAW_FILE_NAME=171012bBG_38_007_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_38_008_1 Condition:Ambient | Collection Time:8h Replicates=Rothia38; RAW_FILE_NAME=171012bBG_38_008_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_38_009_1 Condition:Ambient | Collection Time:8h Replicates=Rothia38; RAW_FILE_NAME=171012bBG_38_009_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_38_010_1 Condition:Ambient | Collection Time:8h Replicates=Rothia38; RAW_FILE_NAME=171012bBG_38_010_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_39_001_1 Condition:Ambient | Collection Time:8h Replicates=Rothia39; RAW_FILE_NAME=171012bBG_39_001_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_39_002_1 Condition:Ambient | Collection Time:8h Replicates=Rothia39; RAW_FILE_NAME=171012bBG_39_002_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_39_003_1 Condition:Ambient | Collection Time:8h Replicates=Rothia39; RAW_FILE_NAME=171012bBG_39_003_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_39_004_1 Condition:Ambient | Collection Time:8h Replicates=Rothia39; RAW_FILE_NAME=171012bBG_39_004_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_39_005_1 Condition:Ambient | Collection Time:8h Replicates=Rothia39; RAW_FILE_NAME=171012bBG_39_005_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_39_006_1 Condition:Ambient | Collection Time:8h Replicates=Rothia39; RAW_FILE_NAME=171012bBG_39_006_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_39_007_1 Condition:Ambient | Collection Time:8h Replicates=Rothia39; RAW_FILE_NAME=171012bBG_39_007_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_39_008_1 Condition:Ambient | Collection Time:8h Replicates=Rothia39; RAW_FILE_NAME=171012bBG_39_008_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_39_009_1 Condition:Ambient | Collection Time:8h Replicates=Rothia39; RAW_FILE_NAME=171012bBG_39_009_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_39_010_1 Condition:Ambient | Collection Time:8h Replicates=Rothia39; RAW_FILE_NAME=171012bBG_39_010_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_40_010_1 Condition:Ambient | Collection Time:12h Replicates=Rothia40; RAW_FILE_NAME=171015bBG_40_010_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_40_009_1 Condition:Ambient | Collection Time:12h Replicates=Rothia40; RAW_FILE_NAME=171015bBG_40_009_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_40_008_1 Condition:Ambient | Collection Time:12h Replicates=Rothia40; RAW_FILE_NAME=171015bBG_40_008_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_40_007_1 Condition:Ambient | Collection Time:12h Replicates=Rothia40; RAW_FILE_NAME=171015bBG_40_007_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_40_006_1 Condition:Ambient | Collection Time:12h Replicates=Rothia40; RAW_FILE_NAME=171015bBG_40_006_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_40_005_1 Condition:Ambient | Collection Time:12h Replicates=Rothia40; RAW_FILE_NAME=171015bBG_40_005_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_40_004_1 Condition:Ambient | Collection Time:12h Replicates=Rothia40; RAW_FILE_NAME=171015bBG_40_004_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_40_003_1 Condition:Ambient | Collection Time:12h Replicates=Rothia40; RAW_FILE_NAME=171015bBG_40_003_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_40_002_1 Condition:Ambient | Collection Time:12h Replicates=Rothia40; RAW_FILE_NAME=171015bBG_40_002_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_40_001_1 Condition:Ambient | Collection Time:12h Replicates=Rothia40; RAW_FILE_NAME=171015bBG_40_001_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_41_001_1 Condition:Ambient | Collection Time:12h Replicates=Rothia41; RAW_FILE_NAME=171015bBG_41_001_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_41_002_1 Condition:Ambient | Collection Time:12h Replicates=Rothia41; RAW_FILE_NAME=171015bBG_41_002_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_41_003_1 Condition:Ambient | Collection Time:12h Replicates=Rothia41; RAW_FILE_NAME=171015bBG_41_003_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_41_004_1 Condition:Ambient | Collection Time:12h Replicates=Rothia41; RAW_FILE_NAME=171015bBG_41_004_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_41_005_1 Condition:Ambient | Collection Time:12h Replicates=Rothia41; RAW_FILE_NAME=171015bBG_41_005_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_41_006_1 Condition:Ambient | Collection Time:12h Replicates=Rothia41; RAW_FILE_NAME=171015bBG_41_006_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_41_007_1 Condition:Ambient | Collection Time:12h Replicates=Rothia41; RAW_FILE_NAME=171015bBG_41_007_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_41_008_1 Condition:Ambient | Collection Time:12h Replicates=Rothia41; RAW_FILE_NAME=171015bBG_41_008_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_41_009_1 Condition:Ambient | Collection Time:12h Replicates=Rothia41; RAW_FILE_NAME=171015bBG_41_009_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_41_010_1 Condition:Ambient | Collection Time:12h Replicates=Rothia41; RAW_FILE_NAME=171015bBG_41_010_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_42_010_1 Condition:Ambient | Collection Time:12h Replicates=Rothia42; RAW_FILE_NAME=171015bBG_42_010_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_42_009_1 Condition:Ambient | Collection Time:12h Replicates=Rothia42; RAW_FILE_NAME=171015bBG_42_009_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_42_008_1 Condition:Ambient | Collection Time:12h Replicates=Rothia42; RAW_FILE_NAME=171015bBG_42_008_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_42_007_1 Condition:Ambient | Collection Time:12h Replicates=Rothia42; RAW_FILE_NAME=171015bBG_42_007_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_42_006_1 Condition:Ambient | Collection Time:12h Replicates=Rothia42; RAW_FILE_NAME=171015bBG_42_006_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_42_005_1 Condition:Ambient | Collection Time:12h Replicates=Rothia42; RAW_FILE_NAME=171015bBG_42_005_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_42_004_1 Condition:Ambient | Collection Time:12h Replicates=Rothia42; RAW_FILE_NAME=171015bBG_42_004_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_42_003_1 Condition:Ambient | Collection Time:12h Replicates=Rothia42; RAW_FILE_NAME=171015bBG_42_003_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_42_002_1 Condition:Ambient | Collection Time:12h Replicates=Rothia42; RAW_FILE_NAME=171015bBG_42_002_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_42_001_1 Condition:Ambient | Collection Time:12h Replicates=Rothia42; RAW_FILE_NAME=171015bBG_42_001_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_43_010_1 Condition:Ambient | Collection Time:24h Replicates=Rothia43; RAW_FILE_NAME=171015bBG_43_010_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_43_009_1 Condition:Ambient | Collection Time:24h Replicates=Rothia43; RAW_FILE_NAME=171015bBG_43_009_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_43_008_1 Condition:Ambient | Collection Time:24h Replicates=Rothia43; RAW_FILE_NAME=171015bBG_43_008_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_43_007_1 Condition:Ambient | Collection Time:24h Replicates=Rothia43; RAW_FILE_NAME=171015bBG_43_007_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_43_006_1 Condition:Ambient | Collection Time:24h Replicates=Rothia43; RAW_FILE_NAME=171015bBG_43_006_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_43_005_1 Condition:Ambient | Collection Time:24h Replicates=Rothia43; RAW_FILE_NAME=171015bBG_43_005_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_43_004_1 Condition:Ambient | Collection Time:24h Replicates=Rothia43; RAW_FILE_NAME=171015bBG_43_004_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_43_003_1 Condition:Ambient | Collection Time:24h Replicates=Rothia43; RAW_FILE_NAME=171015bBG_43_003_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_43_002_1 Condition:Ambient | Collection Time:24h Replicates=Rothia43; RAW_FILE_NAME=171015bBG_43_002_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_43_001_1 Condition:Ambient | Collection Time:24h Replicates=Rothia43; RAW_FILE_NAME=171015bBG_43_001_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_44_010_1 Condition:Ambient | Collection Time:24h Replicates=Rothia44; RAW_FILE_NAME=171015bBG_44_010_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_44_009_1 Condition:Ambient | Collection Time:24h Replicates=Rothia44; RAW_FILE_NAME=171015bBG_44_009_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_44_008_1 Condition:Ambient | Collection Time:24h Replicates=Rothia44; RAW_FILE_NAME=171015bBG_44_008_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_44_007_1 Condition:Ambient | Collection Time:24h Replicates=Rothia44; RAW_FILE_NAME=171015bBG_44_007_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_44_006_1 Condition:Ambient | Collection Time:24h Replicates=Rothia44; RAW_FILE_NAME=171015bBG_44_006_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_44_005_1 Condition:Ambient | Collection Time:24h Replicates=Rothia44; RAW_FILE_NAME=171015bBG_44_005_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_44_004_1 Condition:Ambient | Collection Time:24h Replicates=Rothia44; RAW_FILE_NAME=171015bBG_44_004_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_44_003_1 Condition:Ambient | Collection Time:24h Replicates=Rothia44; RAW_FILE_NAME=171015bBG_44_003_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_44_002_1 Condition:Ambient | Collection Time:24h Replicates=Rothia44; RAW_FILE_NAME=171015bBG_44_002_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_44_001_1 Condition:Ambient | Collection Time:24h Replicates=Rothia44; RAW_FILE_NAME=171015bBG_44_001_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_45_001_1 Condition:Ambient | Collection Time:24h Replicates=Rothia45; RAW_FILE_NAME=171015bBG_45_001_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_45_002_1 Condition:Ambient | Collection Time:24h Replicates=Rothia45; RAW_FILE_NAME=171015bBG_45_002_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_45_003_1 Condition:Ambient | Collection Time:24h Replicates=Rothia45; RAW_FILE_NAME=171015bBG_45_003_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_45_004_1 Condition:Ambient | Collection Time:24h Replicates=Rothia45; RAW_FILE_NAME=171015bBG_45_004_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_45_005_1 Condition:Ambient | Collection Time:24h Replicates=Rothia45; RAW_FILE_NAME=171015bBG_45_005_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_45_006_1 Condition:Ambient | Collection Time:24h Replicates=Rothia45; RAW_FILE_NAME=171015bBG_45_006_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_45_007_1 Condition:Ambient | Collection Time:24h Replicates=Rothia45; RAW_FILE_NAME=171015bBG_45_007_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_45_008_1 Condition:Ambient | Collection Time:24h Replicates=Rothia45; RAW_FILE_NAME=171015bBG_45_008_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_45_009_1 Condition:Ambient | Collection Time:24h Replicates=Rothia45; RAW_FILE_NAME=171015bBG_45_009_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_45_010_1 Condition:Ambient | Collection Time:24h Replicates=Rothia45; RAW_FILE_NAME=171015bBG_45_010_1.D SUBJECT_SAMPLE_FACTORS - 171009bBG_29mix_001_5 Condition:- | Collection Time:day1 Replicates=standards_01; RAW_FILE_NAME=171009bBG_29mix_001_5.D SUBJECT_SAMPLE_FACTORS - 171009bBG_29mix_006_1 Condition:- | Collection Time:day1 Replicates=standards_02; RAW_FILE_NAME=171009bBG_29mix_006_1.D SUBJECT_SAMPLE_FACTORS - 171009bBG_29mix_002_1 Condition:- | Collection Time:day1 Replicates=standards_03; RAW_FILE_NAME=171009bBG_29mix_002_1.D SUBJECT_SAMPLE_FACTORS - 171009bBG_29mix_004_1 Condition:- | Collection Time:day1 Replicates=standards_04; RAW_FILE_NAME=171009bBG_29mix_004_1.D SUBJECT_SAMPLE_FACTORS - 171009bBG_29mix_003_1 Condition:- | Collection Time:day1 Replicates=standards_05; RAW_FILE_NAME=171009bBG_29mix_003_1.D SUBJECT_SAMPLE_FACTORS - 171009bBG_29mix_005_1 Condition:- | Collection Time:day1 Replicates=standards_06; RAW_FILE_NAME=171009bBG_29mix_005_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_29mix_001_1 Condition:- | Collection Time:day2 Replicates=standards_07; RAW_FILE_NAME=171012bBG_29mix_001_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_29mix_006_1 Condition:- | Collection Time:day2 Replicates=standards_08; RAW_FILE_NAME=171012bBG_29mix_006_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_29mix_002_1 Condition:- | Collection Time:day2 Replicates=standards_09; RAW_FILE_NAME=171012bBG_29mix_002_1.D SUBJECT_SAMPLE_FACTORS - 171012bBG_29mix_004_2 Condition:- | Collection Time:day2 Replicates=standards_10; RAW_FILE_NAME=171012bBG_29mix_004_2.D SUBJECT_SAMPLE_FACTORS - 171012bBG_29mix_003_2 Condition:- | Collection Time:day2 Replicates=standards_11; RAW_FILE_NAME=171012bBG_29mix_003_2.D SUBJECT_SAMPLE_FACTORS - 171012bBG_29mix_005_2 Condition:- | Collection Time:day2 Replicates=standards_12; RAW_FILE_NAME=171012bBG_29mix_005_2.D SUBJECT_SAMPLE_FACTORS - 171015bBG_29mix_001_1 Condition:- | Collection Time:day3 Replicates=standards_13; RAW_FILE_NAME=171015bBG_29mix_001_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_29mix_003_1 Condition:- | Collection Time:day3 Replicates=standards_14; RAW_FILE_NAME=171015bBG_29mix_003_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_29mix_002_1 Condition:- | Collection Time:day3 Replicates=standards_15; RAW_FILE_NAME=171015bBG_29mix_002_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_29mix_006_1 Condition:- | Collection Time:day3 Replicates=standards_16; RAW_FILE_NAME=171015bBG_29mix_006_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_29mix_004_1 Condition:- | Collection Time:day3 Replicates=standards_17; RAW_FILE_NAME=171015bBG_29mix_004_1.D SUBJECT_SAMPLE_FACTORS - 171015bBG_29mix_005_1 Condition:- | Collection Time:day3 Replicates=standards_18; RAW_FILE_NAME=171015bBG_29mix_005_1.D SUBJECT_SAMPLE_FACTORS - 171009bBG_MediaBlk_001_1 Condition:- | Collection Time:- Replicates=Method blank_01; RAW_FILE_NAME=171009bBG_MediaBlk_001_1.D SUBJECT_SAMPLE_FACTORS - 171009bBG_MediaBlk_002_1 Condition:- | Collection Time:- Replicates=Method blank_02; RAW_FILE_NAME=171009bBG_MediaBlk_002_1.D SUBJECT_SAMPLE_FACTORS - 171009bBG_MediaBlk_003_1 Condition:- | Collection Time:- Replicates=Method blank_03; RAW_FILE_NAME=171009bBG_MediaBlk_003_1.D SUBJECT_SAMPLE_FACTORS - 171009bBG_MediaBlk_004_1 Condition:- | Collection Time:- Replicates=Method blank_04; RAW_FILE_NAME=171009bBG_MediaBlk_004_1.D SUBJECT_SAMPLE_FACTORS - 171009bBG_MediaBlk_005_1 Condition:- | Collection Time:- Replicates=Method blank_05; RAW_FILE_NAME=171009bBG_MediaBlk_005_1.D SUBJECT_SAMPLE_FACTORS - 171009bBG_MediaBlk_006_1 Condition:- | Collection Time:- Replicates=Method blank_06; RAW_FILE_NAME=171009bBG_MediaBlk_006_1.D SUBJECT_SAMPLE_FACTORS - 171009bBG_MediaBlk_007_1 Condition:- | Collection Time:- Replicates=Method blank_07; RAW_FILE_NAME=171009bBG_MediaBlk_007_1.D SUBJECT_SAMPLE_FACTORS - 171009bBG_MediaBlk_008_1 Condition:- | Collection Time:- Replicates=Method blank_08; RAW_FILE_NAME=171009bBG_MediaBlk_008_1.D SUBJECT_SAMPLE_FACTORS - 171009bBG_MediaBlk_009_1 Condition:- | Collection Time:- Replicates=Method blank_09; RAW_FILE_NAME=171009bBG_MediaBlk_009_1.D SUBJECT_SAMPLE_FACTORS - 171009bBG_MediaBlk_010_1 Condition:- | Collection Time:- Replicates=Method blank_10; RAW_FILE_NAME=171009bBG_MediaBlk_010_1.D #COLLECTION CO:COLLECTION_SUMMARY A quality control mixture of 29 unlabeled metabolite standards (Supporting CO:COLLECTION_SUMMARY information Table SI 1) was prepared to reach a final concentration of 1 mg/mL CO:COLLECTION_SUMMARY as stock solution. 50 µL aliquot from each stock solution was combined into a CO:COLLECTION_SUMMARY new tube and dried down. Then, the mixture was diluted to reach a final CO:COLLECTION_SUMMARY concentration of 50 µg/mL working solution. Rothia mucilaginosa strain RmFLR01 CO:COLLECTION_SUMMARY was isolated from a cystic fibrosis (CF) patient at the UC San Diego Adult CF CO:COLLECTION_SUMMARY Clinic [19, 32]. R. mucilaginosa cultures were grown in triplicates in CO:COLLECTION_SUMMARY artificial-sputum medium [33] spiked with 100 mM [U-13C6] d-glucose (Cambridge CO:COLLECTION_SUMMARY Isotope Laboratory, Tewksbury, MA, USA) under anaerobic and aerobic conditions CO:COLLECTION_SUMMARY (5% CO2) at 37°C and harvested at 4, 8, 12 and 24 h for isotope tracer CO:COLLECTION_SUMMARY analyses. CO:SAMPLE_TYPE Bacterial cells #TREATMENT TR:TREATMENT_SUMMARY under anaerobic and aerobic conditions (5% CO2) at 37°C and harvested at 4, 8, TR:TREATMENT_SUMMARY 12 and 24 h for isotope tracer analyses #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For the 29 unlabeled standards mixture, 10 µL of the final solution was dried SP:SAMPLEPREP_SUMMARY down for GC-MS measurement. Derivatization and data acquisition of mixture SP:SAMPLEPREP_SUMMARY aliquots by GC-MS were reproduced on three days for inter-day precision. Dried SP:SAMPLEPREP_SUMMARY mixtures were derivatized by adding 10 µL of 40 mg/mL methoxyamine SP:SAMPLEPREP_SUMMARY hydrochloride (Sigma-Aldrich, St. Louis, MO, USA) in pyridine (Sigma-Aldrich, SP:SAMPLEPREP_SUMMARY St. Louis, MO, USA) and shaking at 30°C for 1.5 h. Subsequently, 90 µL MTBSTFA SP:SAMPLEPREP_SUMMARY (Sigma-Aldrich, St. Louis, MO, USA) was added with 13 fatty acid methyl esters SP:SAMPLEPREP_SUMMARY (FAMEs) as retention index markers and shaken at 80°C for 30 min. Samples were SP:SAMPLEPREP_SUMMARY immediately transferred to crimp top vials and injected onto each GC-MS SP:SAMPLEPREP_SUMMARY instrument. Same samples of R. mucilaginosa cultures were extracted using SP:SAMPLEPREP_SUMMARY published methods [19]. Samples were added 1 mL pre-chilled, degassed SP:SAMPLEPREP_SUMMARY acetonitrile: isopropanol: water (v/v/v 3:3:2, Fisher Scientific) followed by SP:SAMPLEPREP_SUMMARY vortexing 30 s and shaking at 4°C for 5 min. Samples were centrifuged for 2 min SP:SAMPLEPREP_SUMMARY at 12,210 × g to precipitate debris from extracts. Supernatants were collected SP:SAMPLEPREP_SUMMARY and split into two equal portions. One aliquot was dried to completeness in a SP:SAMPLEPREP_SUMMARY Labconco cold trap centrifuge evaporator and then resuspended in 0.5 mL degassed SP:SAMPLEPREP_SUMMARY acetonitrile: water (v/v 1:1, Fisher Scientific) to remove triacylglycerides. SP:SAMPLEPREP_SUMMARY Resuspension solutions were vortexed for 30s and centrifuged for 2 min. SP:SAMPLEPREP_SUMMARY Supernatants were transferred into clean Eppendorf tubes and dried down SP:SAMPLEPREP_SUMMARY completely. Dried extracts were derivatized as given above. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY untargeted metabolomics metadata CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Leco Pegasus IV GC CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Leco Pegasus IV TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS LECO TOF-MS raw data files (.CDF format) were converted to MassHunter formats MS:MS_COMMENTS (.D format) using Agilent GCMS translator software. MassHunter Quantitative MS:MS_COMMENTS Analysis B.07.00 version was used to process the data #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak height MS_METABOLITE_DATA_START Samples 171009bBG_29mix_001_5 171009bBG_29mix_006_1 171009bBG_29mix_002_1 171009bBG_29mix_004_1 171009bBG_29mix_003_1 171009bBG_29mix_005_1 171012bBG_29mix_001_1 171012bBG_29mix_006_1 171012bBG_29mix_002_1 171012bBG_29mix_004_2 171012bBG_29mix_003_2 171012bBG_29mix_005_2 171015bBG_29mix_001_1 171015bBG_29mix_003_1 171015bBG_29mix_002_1 171015bBG_29mix_006_1 171015bBG_29mix_004_1 171015bBG_29mix_005_1 171009bBG_MediaBlk_001_1 171009bBG_MediaBlk_002_1 171009bBG_MediaBlk_003_1 171009bBG_MediaBlk_004_1 171009bBG_MediaBlk_005_1 171009bBG_MediaBlk_006_1 171009bBG_MediaBlk_007_1 171009bBG_MediaBlk_008_1 171009bBG_MediaBlk_009_1 171009bBG_MediaBlk_010_1 171009bBG_1_001_1 171009bBG_1_002_1 171009bBG_1_003_1 171009bBG_1_004_1 171009bBG_1_005_1 171009bBG_1_006_1 171009bBG_1_007_1 171009bBG_1_008_1 171009bBG_1_009_1 171009bBG_1_010_1 171009bBG_2_001_1 171009bBG_2_002_1 171009bBG_2_003_1 171009bBG_2_004_1 171009bBG_2_005_1 171009bBG_2_006_1 171009bBG_2_007_1 171009bBG_2_008_1 171009bBG_2_009_1 171009bBG_2_010_1 171009bBG_3_001_1 171009bBG_3_002_1 171009bBG_3_003_1 171009bBG_3_004_1 171009bBG_3_005_1 171009bBG_3_006_1 171009bBG_3_007_1 171009bBG_3_008_1 171009bBG_3_009_1 171009bBG_3_010_1 171009bBG_4_001_1 171009bBG_4_002_1 171009bBG_4_003_1 171009bBG_4_004_1 171009bBG_4_005_1 171009bBG_4_006_1 171009bBG_4_007_1 171009bBG_4_008_1 171009bBG_4_009_1 171009bBG_4_010_1 171009bBG_5_001_1 171009bBG_5_002_1 171009bBG_5_003_1 171009bBG_5_004_1 171009bBG_5_005_1 171009bBG_5_006_1 171009bBG_5_007_1 171009bBG_5_008_1 171009bBG_5_009_1 171009bBG_5_010_1 171009bBG_6_001_1 171009bBG_6_002_1 171009bBG_6_003_1 171009bBG_6_004_1 171009bBG_6_005_1 171009bBG_6_006_1 171009bBG_6_007_1 171009bBG_6_008_1 171009bBG_6_009_1 171009bBG_6_010_1 171009bBG_7_001_1 171009bBG_7_002_1 171009bBG_7_003_1 171009bBG_7_004_1 171009bBG_7_005_1 171009bBG_7_006_1 171009bBG_7_007_1 171009bBG_7_008_1 171009bBG_7_009_1 171009bBG_7_010_1 171009bBG_8_001_1 171009bBG_8_002_1 171009bBG_8_003_1 171009bBG_8_004_1 171009bBG_8_005_1 171009bBG_8_006_1 171009bBG_8_007_1 171009bBG_8_008_1 171009bBG_8_009_1 171009bBG_8_010_1 171009bBG_9_001_1 171009bBG_9_002_1 171009bBG_9_003_1 171009bBG_9_004_1 171009bBG_9_005_1 171009bBG_9_006_1 171009bBG_9_007_1 171009bBG_9_008_1 171009bBG_9_009_1 171009bBG_9_010_1 171012bBG_10_001_1 171012bBG_10_002_1 171012bBG_10_003_1 171012bBG_10_004_1 171012bBG_10_005_1 171012bBG_10_006_1 171012bBG_10_007_1 171012bBG_10_008_1 171012bBG_10_009_1 171012bBG_10_010_1 171012bBG_11_001_1 171012bBG_11_002_1 171012bBG_11_003_1 171012bBG_11_004_1 171012bBG_11_005_1 171012bBG_11_006_1 171012bBG_11_007_1 171012bBG_11_008_1 171012bBG_11_009_1 171012bBG_11_010_1 171012bBG_12_001_1 171012bBG_12_002_1 171012bBG_12_003_1 171012bBG_12_004_1 171012bBG_12_005_1 171012bBG_12_006_1 171012bBG_12_007_1 171012bBG_12_008_1 171012bBG_12_009_1 171012bBG_12_010_1 171012bBG_34_001_1 171012bBG_34_002_1 171012bBG_34_003_1 171012bBG_34_004_1 171012bBG_34_005_1 171012bBG_34_006_1 171012bBG_34_007_1 171012bBG_34_008_1 171012bBG_34_009_1 171012bBG_34_010_1 171012bBG_35_001_1 171012bBG_35_002_1 171012bBG_35_003_1 171012bBG_35_004_1 171012bBG_35_005_1 171012bBG_35_006_1 171012bBG_35_007_1 171012bBG_35_008_1 171012bBG_35_009_1 171012bBG_35_010_1 171012bBG_36_010_1 171012bBG_36_009_1 171012bBG_36_008_1 171012bBG_36_007_1 171012bBG_36_006_1 171012bBG_36_005_1 171012bBG_36_004_1 171012bBG_36_003_1 171012bBG_36_002_1 171012bBG_36_001_1 171012bBG_37_001_1 171012bBG_37_002_1 171012bBG_37_003_1 171012bBG_37_004_1 171012bBG_37_005_1 171012bBG_37_006_1 171012bBG_37_007_1 171012bBG_37_008_1 171012bBG_37_009_1 171012bBG_37_010_1 171012bBG_38_001_1 171012bBG_38_002_1 171012bBG_38_003_1 171012bBG_38_004_1 171012bBG_38_005_1 171012bBG_38_006_1 171012bBG_38_007_1 171012bBG_38_008_1 171012bBG_38_009_1 171012bBG_38_010_1 171012bBG_39_001_1 171012bBG_39_002_1 171012bBG_39_003_1 171012bBG_39_004_1 171012bBG_39_005_1 171012bBG_39_006_1 171012bBG_39_007_1 171012bBG_39_008_1 171012bBG_39_009_1 171012bBG_39_010_1 171015bBG_40_010_1 171015bBG_40_009_1 171015bBG_40_008_1 171015bBG_40_007_1 171015bBG_40_006_1 171015bBG_40_005_1 171015bBG_40_004_1 171015bBG_40_003_1 171015bBG_40_002_1 171015bBG_40_001_1 171015bBG_41_001_1 171015bBG_41_002_1 171015bBG_41_003_1 171015bBG_41_004_1 171015bBG_41_005_1 171015bBG_41_006_1 171015bBG_41_007_1 171015bBG_41_008_1 171015bBG_41_009_1 171015bBG_41_010_1 171015bBG_42_010_1 171015bBG_42_009_1 171015bBG_42_008_1 171015bBG_42_007_1 171015bBG_42_006_1 171015bBG_42_005_1 171015bBG_42_004_1 171015bBG_42_003_1 171015bBG_42_002_1 171015bBG_42_001_1 171015bBG_43_010_1 171015bBG_43_009_1 171015bBG_43_008_1 171015bBG_43_007_1 171015bBG_43_006_1 171015bBG_43_005_1 171015bBG_43_004_1 171015bBG_43_003_1 171015bBG_43_002_1 171015bBG_43_001_1 171015bBG_44_010_1 171015bBG_44_009_1 171015bBG_44_008_1 171015bBG_44_007_1 171015bBG_44_006_1 171015bBG_44_005_1 171015bBG_44_004_1 171015bBG_44_003_1 171015bBG_44_002_1 171015bBG_44_001_1 171015bBG_45_001_1 171015bBG_45_002_1 171015bBG_45_003_1 171015bBG_45_004_1 171015bBG_45_005_1 171015bBG_45_006_1 171015bBG_45_007_1 171015bBG_45_008_1 171015bBG_45_009_1 171015bBG_45_010_1 Factors Condition:- | Collection Time:day1 Condition:- | Collection Time:day1 Condition:- | Collection Time:day1 Condition:- | Collection Time:day1 Condition:- | Collection Time:day1 Condition:- | Collection Time:day1 Condition:- | Collection Time:day2 Condition:- | Collection Time:day2 Condition:- | Collection Time:day2 Condition:- | Collection Time:day2 Condition:- | Collection Time:day2 Condition:- | Collection Time:day2 Condition:- | Collection Time:day3 Condition:- | Collection Time:day3 Condition:- | Collection Time:day3 Condition:- | Collection Time:day3 Condition:- | Collection Time:day3 Condition:- | Collection Time:day3 Condition:- | Collection Time:- Condition:- | Collection Time:- Condition:- | Collection Time:- Condition:- | Collection Time:- Condition:- | Collection Time:- Condition:- | Collection Time:- Condition:- | Collection Time:- Condition:- | Collection Time:- Condition:- | Collection Time:- Condition:- | Collection Time:- Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:4h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:8h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Anaerobic | Collection Time:12h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:4h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:8h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:12h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h Condition:Ambient | Collection Time:24h pyruvic acid_M+00 595193 675883.4 571492 711854.4 702162.9 492915.8 647127 709951.9 768419.5 878442.3 763467.5 758390.8 629750.3 459811 650155 675062 670923.8 696127.2 2008 1958 1980.2 2094 1862.2 2018 1784.8 1848 1925.6 1776 4103.1 4374 4193.8 4379.3 4205 4232.5 4260.5 4353 4118 3825 5088.5 4772.2 3426.8 4401.4 4273.5 4845.1 3720 3795 4028.1 3996.1 75027 35894 19874.1 11779 10911.3 9140.9 9186.1 8564 153 8157.2 6553.4 6369.9 6353 6794.8 7803.7 7887.1 7626 7830.1 7169 6819.6 62068 14036 17023.4 11842.9 9865.6 8292.6 6609.1 6139.1 5704 5432 4071 4428.3 4235.9 4412.7 3822 3751 3767.5 3835.1 3720.6 3713 5275.1 5490 5024 5232 5260 5150 5118.3 5055.4 5435.1 5459.6 23763 24747 24274.2 24024.7 23702.4 23299.6 22580 23293.6 22921.2 22826.6 4262.7 4294.1 4277.4 4210.5 4025.9 4231.1 4118.7 4045.5 4310.6 4253.1 4374 4310 4373 4321 4202 4079 4309.7 4534.3 4241.8 4261.9 9025.6 9253.2 9257.1 9221 9248 9121 9030 9430 8974 9003.8 9788 9717.6 9660.7 9097 9488.2 8925 9557.9 9500.9 9288.4 8763.1 5392.5 4855.5 5208.6 4872.9 5302.6 4550.3 4610 4330.1 4715 4783.3 7578.9 6556 6439.3 6835.1 6318.4 6272 6282 6502.5 6470 6309 7755 8258 8085 9629.6 7958 7936 8750.2 8776 9002 9955.1 6552 5856 5909 5653 5803 5281.6 5641.5 5721.1 5914.5 5805 2738.8 2689 2689.6 2588 2843.4 2510 2863 2838 2755 2867 3465 3432 3490 3586 3189.2 3285.6 3359.1 3353.1 3436.7 3371 17405 16875 17681.2 17064 17833.8 16830 15415 17501 17485.9 17817.3 16758 17152.1 13409 16234 15774.5 11937 12474 17283 15857 16162 15557.6 15467.2 15701 15060.6 16278.9 16231 16592 17346 16006 18741.7 13184.1 13553.6 14796.6 12908.6 13866.4 15154.8 13613 14491 16003 15447.6 26001.4 24715.6 25656.3 25292.3 24360.8 25917.8 24500.3 24457.2 23461.4 25883.2 9348.6 8905 9506.5 8816.2 8918.9 8761.4 8259.7 9213.3 7840.5 8969 pyruvic acid_M+01 71415 81343 68789 85388 84191.1 58592.5 77380.6 86319.3 91987 105503.5 91519.9 91794.1 75692.4 54491 78039.8 81261.8 80758 84140 273.5 287 271 257.9 241.4 265.9 197 253.7 233.7 214 510.2 530.4 484.6 554.8 507.9 452 499.9 540.9 485.8 491.3 636 590.1 387.9 518 536.3 587 487.5 425.5 507.2 559.1 8795.3 4131 2285.6 1349 1249.1 1093 1042.9 932.8 51.4 975 848.9 850.5 855.7 859 1025 1034.6 939 1023.9 943 922 7354.5 1614 2020 1408.6 1234.9 1080.7 870.3 770.3 787 716.9 584.5 594.1 575 586.7 515 522.9 482 482.2 510.3 482.6 843.2 874 805.3 832.4 854.8 816 845 842.3 900 914 6562 7072.4 7171 7242 7133.2 6772 6831 6870.3 6750.2 6787.5 722.5 736 709 714.1 664 658.9 672 659 650.2 706.8 776.9 801.5 801.5 748.7 734.8 760.1 836 832 730 780.8 1658 1714.3 1675.9 1599.1 1662.2 1668.4 1643.6 1718 1641 1668 1720.7 1719.9 1697.8 1612 1676 1604 1766.4 1686 1639.7 1530.4 589.1 612.9 636.2 583.6 610 584 520 526.6 571.5 548.9 872.5 708 717.2 775 754 744.2 683.3 721.8 734.7 771 923 961 916.6 1120 890.8 899 970.6 1036 997.5 1086 796 701.8 762 668.2 665.4 726.7 681.8 698.3 724.5 682.3 347 346 343.2 314 315 348.2 393.4 370.6 341 336.5 422.4 511 493.7 467.6 421.8 437.2 419 446 492.5 433.2 2609 2667 2664.9 2602.8 2685 2579.6 2298.5 2660.7 2698.6 2715 2549 2559.8 2037 2495 2381.2 1843 1925 2600 2416 2477.3 2400.3 2248.9 2453.1 2286.9 2496.7 2442.9 2537.9 2561.8 2420.6 2843 1957.1 2052 2192.6 1847 2067.9 2294.5 2128.7 2174 2374.4 2328.9 4271 3887 4155.7 3971.8 3968.6 4121 3925.8 3933.7 3795.3 4114.5 1547.6 1530.3 1610.6 1535 1481.1 1478.2 1442 1595.5 1291.5 1526 pyruvic acid_M+02 27038.6 30399.2 25693.9 31857.1 31436.5 21858 28644.1 32827.9 34370.9 39005.9 33913.3 34620.4 28522 24896 28877 30482 29948.3 31134.7 20 1372.4 38.6 52.4 88.2 25 311 16 150 233 173 270 112.7 274 296 142.2 148 131.7 51 224.3 263 249.7 57.5 252 242.1 327.9 175 126.9 48 212.8 3366.3 1515.3 897.9 516.3 68 68 342 369 72 61 604 525 575.8 565 564.7 630.8 604 698.7 609 573.5 3050 708.2 1067 637.8 651.8 547 578.8 441.1 422 374.7 338.8 331 380 269 256.8 280.5 372 310.6 238 361 796.1 988 898.3 840 769 877 1068 861 999 778 1813 2620 3059 3143.6 2655.2 2449 1927.7 1232 2215 2140 661 693.8 623.7 645 638.8 597 659.2 664 654 600.4 821 863.4 880.6 880.6 774.5 867.5 873 882.7 892 856.7 2027.4 2039 2103.9 2107.8 2095 2045.6 2287 2167 2039.4 2146.4 2164 2236 2141 2033.9 2228.1 2155 2239 2243 2023 1911 55 255.6 213.9 237 277 186 249.6 235.6 308.2 229 32 254 351 351 275 304 252 343.4 332 318 293.5 237 162 514 242.8 457.4 436 160.1 399 670.8 487 466 486.4 410 378.9 436 65 419 464 31 175.7 157.9 115.2 130.8 106 147 195.2 214.3 208.6 152.5 228 298 223 270.3 260 245 304 219.8 256 263 1980 190 2149 2093 2141 2047 91.8 2043 2063.6 2183 1782.7 2125 1421.9 1618 1868 1430.5 1427.9 1968 1935 2030 1877.9 1790.4 1795 1877.3 2077 1966.2 1985 1964 1959.4 2366 1587 1673 1645.1 1199 1589 1802 1594 1635 1935 1768 3594 3499 3682 3203 3372 3561.6 3351.3 3360.4 3296 3633.6 1501.4 1443 1477 1420.2 1402 1344.5 1267 1452 1264 1363 pyruvic acid_M+03 1614 1982.6 1576 2010.5 2342 1519 1746.5 2104.2 2127 2499.8 2013.2 2289 1846 1579 1900 1981.9 1926.4 1863 2580 2588 2639 2604 2492 2527 2361 42.8 2615 2379 1904.6 1918 1830.9 2014 1975 1925.6 1938 1947.7 1838.3 1777 1696.5 1651 1178 1528.7 1498 1611 1286 1346.6 1417.1 1442.6 2392 4532 2530 4473 2615.9 2609.9 2666.9 2563 112.7 2521 18947.3 18654 18161.4 19336 20367 20850.3 20317.8 20986.4 19756.7 18976.8 11740 7968 12895.8 13617 14786.3 14552.5 12930.7 12420.8 12126 11265.5 11884.9 12789.5 12317 13142.3 11447 10898 11302.3 11603.6 11178.8 10828 30332 31268.2 29093 29843.7 30724.8 30258.2 30040 29984.8 31725.4 31903 2190.5 2549.5 2695 2785.5 2367.5 2424.3 2268 2256.4 2225.3 2012.5 21397.9 22023.7 21857.9 21604.6 21127 21899 21258 20521.9 22268.9 21743.2 27607.4 28072 27910 27595 27342.8 26600.1 27686.7 28034.4 27555.2 27991 72689.3 74512.2 74234.6 73783 74510 72226.5 72666.3 74944.6 70870.3 71456.7 81617.1 81418 81833.4 75488.5 81531 75009.2 80032.4 80038 80083 75637.9 1545.4 1402.1 1554 1415.7 1584.9 1401 1340 1344.3 1383 1439.4 2281 2142.2 2043.4 2150.1 1929 1926 1957 2042.3 1985.5 2004 3041 3204 3099.5 3703 2968.1 3017.6 3338 3423 3397.8 3635 4063.1 13120.5 13362 12701.3 13087.3 11890.4 12739 12553.2 13309.8 13004.5 4109.6 4203 4105 3997 4261 3953 4329 4148.2 4315.7 4246.7 8015.6 8049 8013.2 8206 7262.5 7523 7705 7749.3 8087.9 7885.2 96780.6 92763.5 97980 94092 98173 93989 84927.3 96911.6 97139 98733 98393 98788 78696 95538 93642 70112 75096 100513 93649 93356.1 91948.4 90826.4 93528 89540.2 95276.6 94980.4 98145 101940 93010.5 107993.5 48601.6 49845 54195.3 47671.2 51115.2 55569.2 50445.1 53724.5 57821 56619.7 121925.8 115505.5 120434.9 118628.9 114834.2 121673.7 115056.9 115258.4 111809 121675.6 58120.5 56324.7 59439.9 55549.7 55079 55646.5 52948 57396.9 49693.6 56124 pyruvic acid_M+04 47 114.3 50 53 92 17 56 74 120 92 87.7 69 38 120 81.1 70 74.4 83.4 429 67 15.6 49.9 45.9 30 329 40.7 393 37.9 201.5 185 185.9 205.5 144 197.2 209 205 106 167 172 167 95.8 146 178 161 108 134.1 118 140.1 222 714 219 726 221 268 220 206.8 18 210 1587 1595 1545.1 1654.2 1708 1783.4 1678.5 1786.2 1690 1575 1019 651 1066 1152.6 1260.7 1253 1100.9 1019 1011 975.9 1054.3 1099 1075 1114.3 914 924 992.4 928.7 942 884.9 2652.4 2790 2662 2690 2709.8 2619.6 2639 2617.2 2756.6 2819 1812.3 1839.3 1894 1979 1880 1728.1 1848 1829 1835 1770.7 1836 1826.2 1912 1777.2 1773 1862.6 1811.8 1798 1874.2 1918.5 2362.9 2349.3 2320.6 2299.8 2307.3 2283.2 2437.6 2428 2334 2261.8 6395.7 6546.8 6515 6537.4 6495 6409.5 6542 6603.1 6362.2 6272.8 7339.8 7424.2 7244 6649.8 7296 6636.7 7329 7037.4 7078.6 6485 126 154 121 146 134 140.3 106.4 124.9 181 165.6 227.3 161 208 182.9 238 165 147 200 249.1 220 246 254 267 298.3 224.5 266 331.2 275.9 340 361.9 680.3 1141.8 1137 1087 1098 1043.3 1068.7 1075.3 1146.4 1081 360.8 352.1 369 335 355.3 350 444 362 351.1 380 657.7 715.4 690.1 715 630 677.8 634 659 727 666 8600.9 8268.1 8734.1 8540 8753 8336.1 7438 8570 8667 8722 8803 8823 7131.8 8687 8187 6147 6634 9022.2 8196 8349 8201.7 8079 8292.5 7838.7 8591 8453.4 8665.6 9051.7 8194.4 9660 4228.6 4343 4721 4224.1 4365 4926 4586 4745 5171.5 5029 11026.3 10366 10844.3 10793.6 10345 10963.5 10322.3 10525.8 10268.7 11040 5130.6 4946 5173 4888.6 4893 4811.6 4693 5105 4241 4827.4 pyruvic acid_M+05 17 58 40 26 49 23.8 49.2 36 26 245.1 21 37 15 55 18.8 4 21.3 18 225 51 54 9.3 22.4 11.9 27.7 15.8 12.5 24 92.8 130 101 138 116.8 104.4 90.8 88.5 89 65.7 89 67.9 31 88 62 102.2 98.2 83.2 66 96.4 105.6 324 139.8 293 147.9 24 119 22.9 29.5 11.7 695.6 687.7 743.6 729.1 798.5 798.4 767.8 831.6 807 721.4 433.4 323.2 499.9 491.7 563 524 495 486.3 440.4 428.7 536.6 524.4 504.8 553.9 456.8 464.8 447.6 439.5 405.8 411.8 1223.8 1270.5 1134 1223 1227.5 1200 1194.9 1182.1 1277.1 1284.7 347.3 354.5 352.3 388 328.6 293.3 366.3 319.8 361.6 319.4 873.4 898.6 833 865.5 766.3 845 831.1 814.2 811.7 883.8 1045 1022.7 1022 1047.4 1003.7 1004.9 1048.5 1070 1003.1 1058.8 2787 2965 2871 2852 2879 2917.2 2852.3 2913.8 2799.6 2781.3 3187 3298 3176 2931.3 3142.7 2958.4 3243.7 3112.5 3121.8 2903.1 55 65.3 80 31 98.1 119.4 57 94.6 91 27.8 78 69.8 89 92.5 134.3 116.1 38.8 128 122 105.6 125.6 113.8 130.8 164.4 148 109 143.8 171 154.5 146.6 322.8 545 546 465.1 502.8 506.4 510.3 523 525.5 535.5 179.2 159.7 128 165 161.9 190.1 184 175 168 189.8 289.4 325 366 329.9 293.8 305 293 309 313 248 3819 3744.6 3876 3817 3910 3742.9 3318 3812.3 3830.8 3941.8 3896 3981 3161.2 3823.3 3644 2732 2954 4042.1 3652 3698.9 3689.8 3524.7 3637.9 3478.2 3880.1 3769.2 3793.1 3982.4 3625 4339 1874 1978.9 2092.2 1858.4 1944 2220 1964.4 2074.9 2262 2159.2 4934.4 4621.5 4880 4818.6 4778 4863 4530.3 4671.9 4547 4958 2204.9 2210.8 2274.6 2133.1 2171.3 2157.9 2037 2243.4 1883.9 2221.9 pyruvic acid_M+06 28 22 17 11 25 59.7 13.4 13 36 38 18 33 49 23 36 28 10 17.2 14 45.1 29.2 31.6 38.9 23 19.4 44 21.1 49 34.1 26.9 31.7 39.5 17.3 26.8 28.7 24 48 33.3 56 46.7 11 29.6 42.1 17 35 32 39.1 51 27 33 36 23.4 20 30 20.5 21.4 54.7 57 15.4 56.9 49.7 16.7 86 47 30.6 39.8 21 31 54 64 58.9 56.5 50.5 53.6 57.6 70 61.8 35.1 19 44 48 24 20.6 50 17 37.8 93 63.1 68 94.1 91.8 48.5 69.9 111 111 1461 2015.2 2144 2001 2431.7 1917.8 1805 2197 1936.8 2064.5 12.9 77.5 19 21 49 40 54.9 72.8 20 31 62.8 72.7 41 39 23 98 58 81.3 89.5 60.7 134.4 16.2 139 175 107 168 149.7 144.9 153 128.6 158 181 173.8 190 153.6 200.1 164.5 187 148 139.6 18.5 32.9 26 22 29 51.8 22.2 21.9 31.7 22 12.2 74.7 36 23 47.5 48.5 41 44 53.8 63.2 47 32 47.5 27.2 44.7 23.5 42.5 33.3 44.8 31.7 15.4 27.8 23 27.4 27.2 38.6 6.7 26.9 29.9 8.3 19.5 24 48 39.3 40.3 50.8 56 71 38.3 24.7 17 76 51 42 31 31 39.1 30 53.1 42.8 175.4 205 144.1 184 147.8 194.2 12 187.1 156.3 212 141.4 154.5 177.4 157 160 164.2 134.9 203 151.9 162 156 136.6 168 164 179 139 147.3 181 195 177.9 104.2 101.7 151 96 104.4 129 145 86.8 105 97.1 188.3 215 207 190 215.6 208.5 206 216.9 241.8 203.7 106 94.7 122 94.6 119 106 91.8 118.4 78.7 109.5 lactate_M+00 105386.7 120580 102704.7 127270.3 125184 91276 99220 121435 125756 150420 134618.4 143523.6 116014.7 106092.3 114443.3 125320 126711.3 124086.3 8734 9647 9539 9537.7 8825 9355.5 9232 20797 9001 9212.7 6170 6468.6 6322 6711 6482 6586 6371.2 6837.5 6454.3 5943.6 6054.4 5441.5 4014 5193 4876.9 5953.3 4635 4667.7 5028.3 5217 18661.7 13531.3 10628 10058 10907.7 9005 9122 8584.6 3073 8492 3646 3516.6 3407.3 3767 4342.5 4565 4604 5149 4537.4 7987 13614 4419.3 5667.5 4950.8 4621 4244.2 3791.4 3427 3395.9 3272 2390.8 2540.9 2387 2535 2256.6 2095 2198 2258 2174 2126 2851 2969 2735 2842 2830 2780 2930 2792 3008 3101.8 5846.3 6469 6915.7 6572 8946 6714 6390.3 7147 6776 6665.5 2539.8 2687.7 2587.6 2555.3 2494 2491 2504 2447 2542.7 2612 2607.3 2583 2684.7 2611 2561 2423 2603 2715.4 2578.8 2748.5 3853 3909 3925 4039 3980 4062.7 3983 4185 4017 4049 3461.6 3408.8 3321.5 3116.4 3403.7 3014.5 3484.5 3227 3265.8 3074 8404 7706 8057.3 7414.3 8337 7286.7 7638.8 6774.8 7362 7711 14242 12412.8 12221 13305.7 12256.5 12076 12255 12370 12232.9 12206 11973.3 12724.7 12136 14385 11730 11613 12836.5 12715.3 13129.3 14633 4628 4178 4216.2 4179.7 4262.3 4019 4104 4147.8 4340.5 4162.4 2806 2620 2605 2712 2876.1 2722.8 2952 2967 2964.8 2886.7 2291 2153.8 2178.4 2363 2283.3 6128 2322 2173 2309.3 2294 12395.5 12132 12500 12056 12739 11525.4 11072.5 12261 12479 12475 17713.2 17110.3 14412 17272 16418 12246.2 13564.7 18484 15945 16775.8 19711 19410.8 20192.3 18945 20596 20299 20557.4 22220 19975 23112 10461 10535.1 11418 10452 10571 11680 11319 12036 12499 12862 32443.3 30523.5 32202.8 33255 31399 32138 30151.4 31485 30283 32845 78226.3 77150 81325.1 75459 72934.8 71619 72356.2 75001.4 64999.7 73956.8 lactate_M+01 24187 27836 23455.3 29306.7 28547 20936.5 22651 27637.3 28679 34564 31110.8 33035.7 26700.3 24442.7 26333.8 28873 29268.7 28477 1910 2010.9 2033.1 2063 1897.3 2043.7 1993.9 4698.3 1938.6 1980 1337.7 1413.4 1394 1482.3 1444 1471 1326 1524 1399 1315.3 1305.7 1184.1 872.5 1112 1040.1 1334 1035 1012.8 1083.5 1114.9 4179.3 2898.2 2329.7 2177 2391 1919.6 1993 1878.7 710 1804 795 747 789.2 839 986 994 1010 1123.7 989.2 1711 2920 972 1257 1109 1008.1 887.8 862.1 734 722.7 740.7 513.2 561 537 579.1 519 472.2 480 531.1 465.8 490 658.3 624.2 573 633 669.1 622.4 657.1 586.2 643 724.4 1299 1349 1555 1511 1970 1463 1399 1621 1496 1471 563.4 613.2 559.4 552.3 573 573.6 561 553 561 600 622 616.4 661.6 600 621.6 591 588 642.7 609 654.2 929 936 868.2 918 945 920.9 952 979.9 918.4 898.1 831 835.6 774.4 803.1 815 725 809.8 773.5 796.5 778.2 1834.1 1647.8 1709.1 1604.5 1859.3 1527 1585.4 1454 1561.9 1642 3161 2686 2639 2852 2654.2 2586 2684 2715 2648.4 2573 2577.2 2776 2617.5 3121 2631.5 2468.5 2786 2824 2789.9 3262.6 1031.7 924.5 879.8 941.1 925.9 899.4 928 936.2 984.7 895 679.9 623 605.2 623 622.8 647 672 678.3 686 658.1 524 492 520.4 504.6 536.5 1359 519.2 518 506 507.4 3363 3337 3468.3 3378 3588 3171 3128.5 3373.9 3544.3 3483 5105.3 4881 4191.4 5039 4616.3 3501 3863.5 5353.3 4499 4873.5 5758.5 5539.8 5834 5456 5842 5839 5883.3 6420 5653 6636 2905 3057.3 3260.1 3005 3058 3418 3251 3479 3568.5 3645 9889.7 9158.2 9680.3 10167 9540 9716 9071 9630 9281 9994 26175.3 25703 26902 25217.8 24242.3 23805.2 24112.2 24911 21676.7 24702.3 lactate_M+02 10060 11541.3 9820 12294.7 12006.7 8683.4 9499.9 11529.9 12096.4 14448 12908.9 13670.6 11136 10209 10908 12075 12149 11895 749.3 854 763.2 875 752.6 854 813 1854 784.2 823 569 586 569.2 615 603.8 600 571 588.4 553 567 568 506 373 448.4 451 503 454 398.9 423.5 453 1709.8 1153 952 903 1013 842 765.7 735.1 266.8 762 342 306 349.6 395 442 468.6 432.2 514.4 452 740 1227 391.1 533.5 481 416.2 430 331 328.4 316 299 244.5 237.9 247 241 251.3 240 184.8 256 233 257 307 319 248.9 312.6 331 301.8 299 253 317 367.4 577 606 709 675 867 732 633.5 705.4 712 668.5 238 262 259 233.4 278 299 301 265 252.6 316 292.7 349 293.4 356.5 344.1 318 343.8 346 324 345 480 522 483 509 529.3 505 477 520 512.9 495.1 473.8 470.9 440 455.2 465 424.5 457.8 449 462 449.4 701 701 683 653 718.6 644 653 621.3 652.8 672 1276 1047.3 1085 1192.3 1044 1024 1095 1100 1092.2 1037 984 1155 1006.8 1281 1088 1034 1066.5 1118.5 1134 1266.1 458 417 402 392.1 388.6 434 418 409 449.1 361 285.6 307.6 282.3 260 266.7 285.2 314.4 326.6 298.7 300.6 173.5 206 222.6 194 204 573 271 202.9 219.9 211 2634 2434.3 2475.4 2593.4 2601 2351.7 2361.8 2509.2 2563 2559 3832 3609 3109.2 3672 3473.7 2528 2809.1 3845 3274 3508.5 4295.3 4081 4288 3974 4260 4243 4359.7 4687 4143 4818.2 2315 2449 2553.4 2423 2397 2662 2598 2769 2781.4 2909 8032.8 7593.2 7945.7 8263.2 7804 8039 7442.6 7921.3 7558 8224.7 23122.2 22800 23935 22261.9 21628.3 21108.5 21135.8 22084.7 19219.3 21795.3 lactate_M+03 1497 1706 1469 1780.8 1765.3 1263.8 1362 1669.6 1740 2077 1852.8 2006.4 1682.2 1427 1568.8 1782 1774.8 1715 106 147.3 93.5 150 133 152.3 115.1 289.2 128.2 170 199 193 176 190.9 195.6 188.3 190.8 205.5 197.6 197 176.8 177 115 172.9 141.8 164.5 174.7 136.4 178.7 144.9 345.9 269.9 349 294.8 304.8 287 253 253 83.9 257 89.5 74 84.2 120 140.4 138 101.5 184 155.8 187 207 90 116.3 130 123.4 90.1 121 64 80.5 97 40.9 72 83 85.8 63.3 98.7 33.5 58.3 60.9 60 316 322 290 293 310.7 308 270.1 291 323 324.2 382.6 421.6 456.7 458 514 477 443.9 518.7 475 414.6 207 238.5 236 211.9 200 178.5 241.4 233 259.9 241.1 3528.3 3614 3707 3663.3 3535 3394.7 3562 3745 3591.5 3718.3 4840 4957 5005 5117 5193 4978.3 5170 5313.5 5030.7 5140 5959 6018.3 5918 5370 5966 5269 5730 5668.3 5699.5 5262 190.3 207 173 168.7 157.2 168.7 172 179.3 189.1 175 332 308 286 297.9 304.2 256.7 243 320 301.8 308.3 275 367 324 383 279 291.5 315 329 326.6 398.6 2068.9 1842.7 1920.3 1840 1773.3 1781 1864 1794.3 1967.3 1822.5 2300 2267.8 2303.2 2297 2366.4 2223 2391 2364 2416 2427 1270 1258.7 1285 1251 1140 1260 1246 1205 1195.5 1232 81810.5 79992.5 83264.5 80514.5 84401 77714.5 73818 81654 82314 81255 121102 117492 99395 118942 114319 84165.5 93947 125665.5 110705.5 113037 132194 129607 135472.7 128357.3 137621 135363.7 136772 148566 133789 152470 59553 59783 64947 60256 61107 67069 64324 68342 60750 72189 200204.2 189770 197914.3 206016.2 193333 197678 186136 195235 186775 202564 683793 673145.8 710172.3 660320 635279.7 625153.7 627884 652269 563812.3 643486.7 lactate_M+04 330.3 313.2 266 338 382.4 238 235 323 325.9 393.2 311.8 318 291 225.5 266.3 310.8 305 332.2 53 63 70.7 96.9 63.3 64.6 17 21.9 50.1 119.8 111.4 87.2 143 22.2 117 101.3 86 14.6 87 68 61 31.9 88 72 114.3 82 20.6 87 18.9 171 194 190 252.1 266 173.3 304 233 29.1 200 134 147 111 134.3 151 187.2 287 376 344 396 161 23 11 218 155 240 183 19 32.2 139 142 126 74.4 115 115.9 112 90.1 112 29 97.5 149 114.3 71.5 126 132 128 86 78 136 120 144 143 121.8 141 189.5 159 146 196 161 161.2 51 131 105 90 37 81.1 109 139 119 138 715 698 691 731.2 700 665 714.4 704.4 750 741 960 1010 1012 996.5 1050 1040.7 1025 1065 1020.5 1040.8 1138.1 1223.3 1164 1050 1220 1024.9 1109 1156 1117 997.8 18 72 56.9 28.1 78.8 95 44.4 111 72 62 122.4 93 58 132.4 92 86.2 116 117.3 64.5 89 22 111 26.7 104.8 53 27.8 91 71 106.3 54.5 437 334 380 360 390 397 369 336 433 337 431 518.5 481.2 487.5 449.3 452 491 452.7 487 497.5 264 297 248.7 218 255 232 218.2 227 208.6 269 16867 16318 16896.5 16389 17159.5 15749.5 14881 16530.5 16723 16503.3 24497.3 23752 20161.3 24165.8 23158.5 17153 19164.3 25537.9 22321 23050.5 26939.3 26239.7 27563.7 25985 27754 27577.7 27807 30162 27131.3 30727.7 12074 12251.4 13248 12221 12269.5 13578 13222 13913 14254 14578 40744.7 38342 40173 41944 39339 39917 37806 39696 37964.3 40987 135515 133432 140806 131073 126323 124399.7 124972 129737 112607.7 128409.7 lactate_M+05 63 32 26 38.2 96 22 32 26.5 55.5 20.9 58.6 48 32.5 29 24.3 26.1 40 81 47.1 31.8 26.7 29 30.7 21.4 11 21.8 21 58.2 57.2 24 38 28 17 30 43.6 18.4 33.5 37 16.2 35 24.3 31 61 68 27 25.2 39 63 65 68.8 64 40.4 92.2 69.2 57 57 41.2 19.2 59 42.3 39.6 85.2 107 87.2 116 45 36 52.5 104 20 81.1 20.2 43 64 21.1 29 40.2 36.9 44 20.4 17 30.7 40.3 64 45 21 51 96 39.6 31 29.1 8 50 24.5 37.6 33 26.2 47.3 27 47 36 25.8 33.5 21.5 31 63 30.5 31 18.2 42 46.8 41.4 294.8 292.4 275 292 313.1 293.9 310 325 322 312.6 402 448 419.7 396.2 439.4 411 384 464 422.3 408 500 543 488 445.5 514 405 512 444.9 480 439 28.6 35.6 21.6 22.3 38 60 35.1 67 58 19 21 67 74.1 35 33.7 27.9 26 38 61 35.2 21.6 42.2 49 10.9 47.5 42 49 214 156.3 159 152.7 87.6 151.5 135.8 166 185 110 224.3 195 218.6 186.4 182.3 201 199.6 183 214.1 194 107 99.2 86.8 58.6 79.4 73.5 108 91 87.3 95 7376 7124 7251 7250.6 7601.5 6858 6475 7224.5 7431 7256.3 10881 10494 8856.3 10717.8 10046.8 7489 8446.3 11384 9714 10140 12027 11746.4 12168 11416 12375 12204 12317.7 13403.3 11919 13630 5232 5256 5757 5269.3 5298 5842 5689.6 5913.5 6168 6349.3 18105 16954 17943 18707.9 17532 17806.2 16688 17708.7 16904 18292 61883 60741 63932.7 59890.3 57669 56588 56824.7 59084.3 50953 58529.7 lactate_M+06 47 46.8 15 43.7 74 32 37.9 15.9 56.8 30 22.4 36 15.5 37.2 35 26.9 22 28 14 18 16 16.5 18.2 26 21.1 15 42.9 17.9 50 68.1 26 32 22 28.1 51.9 32.2 26 16 38.8 19.2 21.2 53.3 35.6 27 21 11 47.5 29.6 45 34 30.3 42 31 30.9 31 32 19.2 57 24 16.8 48 21.1 57.4 23 39 48.9 30 19 36.6 37.2 24 20 22 16.2 26.6 13 21.5 20 11 55 34 17 22.2 34 32.5 35 48.3 15.5 49 17 17 71.3 55.3 31 58 48 22 18 14.3 39.3 38 29 17.3 48.7 20 46 15 43 29.1 6.2 27.5 84 54.1 23 47.3 51.7 54.6 47.1 51 48.9 33.2 84 91 45 89 33.4 77.3 65 60.9 85.3 66.1 133.1 61.7 30 57.6 72.8 63.4 62.4 65.2 35 20.9 53 26.8 36.3 24.4 41 35 38 20 45 42 32 27.4 74 27.3 40.7 44 23 33 25 13.9 16.5 38.4 31.9 14.3 53.8 17 16.3 44.4 40 19.9 21.1 49.7 44.5 40.8 52 40 28.4 35.8 43 19.3 35.6 40 34.3 53.2 47 21 50.1 49.3 30.2 28.8 34 35 44 37.9 30 26 28.6 30 951 927 945.3 943.5 1017 852 867.7 974 1020 981 1448.4 1347 1191 1336.8 1274.5 1023 1150.8 1522 1218 1314.1 1586 1499 1630 1436.3 1533.2 1592.1 1633 1744 1541 1734 694 754 768.3 708 717.4 740 754 799 803 851 2384 2173 2310 2368 2265.9 2367 2169 2332 2191 2422 7965 7781 8221.5 7703 7364 7355 7297 7603 6619 7576.3 alanine_M+00 127110.3 147002.3 126634 156958.7 154439.7 106032.5 122727 144474.3 150496 181023 163214 170386.1 142821.3 129330 144196.7 151816 155664.3 151608 15606 16420 16436 15601.5 15383 16131 15824 15298 15180.4 15924 18011.3 18718 17979.7 18717 18394 18962.3 18088.7 19053 17101.7 16707 19412 17716 13286 16676 15995.7 18757 14533.7 14825.7 15890 16320.4 35476 33507.3 28037 28889 27636.3 26076 27676 25608 8840 25657 25713.5 24615 23965.9 25942.3 28497 29970 29343.7 30263 28509 27805 29593 14521 22145.5 23066 22828.7 22078 20672.3 19429.7 18124.5 18170.8 19726 20944.3 19841 21350 18672 17659 18053.5 18877 17881 17105.8 19071 19684.7 18338.3 19252 19227.3 19128 19319.7 18995 20051 20382.7 26951.3 31161.7 31750.3 30568 34318 30316.3 29176.3 31142 30153.3 30146 16148.3 16854 16860.8 16086 15937.3 16307.3 15768 14971.8 16498 16552 22532 22551.7 22912.7 23074 22441 21197 22513 22863.3 22676.7 23653.7 24655 25336.7 25840 25575.5 25849 25844 26004 26796 25404 26009 24825 24904 24655.7 22223.7 24412 22365 24053 23756.3 23930.7 22685 25569.8 23717 25546 23226.8 25766.5 22323.2 23265 21480 23232.8 23997.8 29739 26264.7 25772 27105.7 24817.3 24573 24964.3 24739 25072.7 24797.7 26014 27685.3 26576 31423 25835 26147 29028 28395 29326.3 32102.3 34434 30632.3 31427.7 30860.7 31172.7 28326 30416.3 30281.3 31816.7 31020 20518.7 20339 20582.3 20348.3 20772.3 19563.3 21172 20990 21302.3 21075.8 21920.7 21603 21977 22236 20782 21370.3 21840.3 21126.3 22039.7 21612.2 28673.3 27294.6 28832.4 28113 29303.2 27522 25479.3 28151.4 28933.8 28167 25838 25343 21228 25130.7 24066.8 17752 19852.8 26776 24057 24269 26738 26935.7 27101.3 25875.5 28569.7 27705 28216.7 29860.7 27419.5 30960 30940.7 30964 33651 31571.3 31810 34929.3 33268.3 35153.7 36310.7 36728 30369 28464 30888 31518 29980.7 30857.7 29393.7 30501 29606.5 31554 29694.3 29129.3 31343 28812.7 28812.7 27961.7 28056.3 29079 25606.8 28975.8 alanine_M+01 30430.8 34961.7 30112.3 37086 36703.7 25107 29040 34293 35711 42215.1 38504 40317 34010 30828 34383 35871.5 37105 36006 3645.7 3797 3789 3575.6 3596 3795.3 3581.7 3568 3455.2 3648 4121 4382.6 4062.1 4355 4218.8 4306.3 4198.3 4393 3868.2 3793.3 4367.5 4039.7 3045 3783.3 3607.7 4344.7 3219 3352.3 3624 3722 8357.7 7864.8 6551.8 6657.5 6565.3 6140.7 6408.6 5914.8 1924 5956 5981.7 5608.7 5633 6064.7 6690.8 7089.7 6824.5 7184 6790.5 6589.8 6844 3277.5 5012 5333 5074.2 5137 4738 4301.7 4179 4058.7 4506 4845.5 4623.8 4957 4357 4100 4056 4290 4042 3903 4484.5 4637.7 4302.8 4631 4475.9 4522 4555.7 4464.2 4701 4770.7 6541.9 7389.7 7733.3 7330.3 8334 7355.3 7120 7459.4 7361 7307.9 3739 3992 3904 3749 3700 3800 3687.8 3558 3901 3928 5259.4 5330 5534 5552.6 5337.3 5079 5364.3 5480.3 5444 5641 5783 6048 6093 6127.6 6140.7 6144.7 6367 6427.7 6140 6141.1 6010 6073 5907.3 5396 5920 5438.7 5794.8 5751 5838.7 5460.7 5779 5319 5825 5297 5925 5010 5323 4822 5174 5467 6797 6031 5966 6290.2 5641 5728 5785 5782 5802.3 5716.3 6134 6433.8 6110.8 7296.3 5942.3 5957 6773.8 6542.3 6834 7473.5 7987.7 6992.3 7184.3 7100 7291 6612 7102 7110 7442 7254 4717.7 4639 4760.3 4686.1 4835 4357.9 4871.4 4782.4 4892.2 4828.8 4980 4913 4938.3 5129 4754 4893 4991.3 4824 5071 4940.7 6667 6367 6665 6571.7 6685 6407 5846 6490 6780.7 6546 5848 5740 4864 5830.3 5392 4058 4519 6083.7 5423 5600 6298.2 6220.7 6343 5959.8 6564.5 6452.2 6533.4 6868 6267 7281 7455 7447 8171 7711 7563 8373 8094.3 8563.3 8846 8880 7384 6871.5 7519 7696 7322 7440 7094.7 7376 7189.5 7489.5 6991 6948 7338.4 6695 6770.2 6562 6727.7 6807.7 6008.8 6794 alanine_M+02 12233 14103 11971 14871.7 14591 9901.3 11680 13647 14281 17129.4 15523.5 16375.8 13742 12333.7 13685 14230 14864 14320.7 1356 1453 1441 1065.7 1012.3 1438 1016.9 1003.6 1372 1186.8 1243.3 1677 1525.4 1701 1586 1590 1543 1678.9 1192.2 1089 1318.5 1512 1185 1473 1360 1282 1228 951.6 1439.4 1095.3 2516.2 2361.8 1926.3 1943.1 1927.7 1933.5 2483.3 1771.3 733 1771.9 1823.9 2200 2184 2320 2579 2184.4 2110.4 2209.1 2013.3 2010.8 2072.8 1229 1540.5 1529.8 1535.8 1515.8 1410.1 1602 1572.3 1556 1414.7 1555.3 1791.9 1387 1382.3 1616 1587 1303 1609 1525 1833 1894 1361 1891 1439.1 1854 1820.3 1519.6 1994.5 1942 2705 2182 3166.5 3113.9 3380 3090 2118 2298.6 2997 3035 1154.3 1282.5 1312.5 1189.3 1186 1203.9 1519 1447 1572 1287.6 2292 2316 2055 2392 1972.7 2177 2397 2447 2384 2034.9 2565 2153.3 2689 2674.5 2154.8 2140.9 2233.5 2431.1 2241.7 2275 2274.7 2215.9 2123.6 2385 2136.6 1972.4 2053.1 2547 2492 2412 1801.5 2030 1826.1 1657.6 1893.6 1900 2024 1474 1975 2050 2606.6 1937.3 2277.8 2427.5 2181 2137 1652.3 2141 2223 2127 1911.3 2088.2 1838 2803 2278 1889.8 2585 2505 2090.8 2829.1 2506.3 2690 2211.1 2146.3 2202.9 1963.2 2730 2738 2268.1 2217 1456.3 1443.2 1869 1448.5 1831 1340.6 1481.6 1829 1930 1557.6 1878 1840 1910 1998.9 1793 1434 1516 1786 1491 1855.5 2550.7 2479 2547.3 2526.3 2609 2459 1874.9 2464 2604.3 2494 1809 1752.5 1850 2223 2009 1476 1661 1930.2 2051 2091 2442 2420 2049.9 1822.7 2063.1 2548 2514 2644 2429 2796 3072 3157.5 3478 3232.5 3092 3506.4 3395 2983 3055 3663 3130 2310 3128.3 3218 2640.4 3156 2962 2688.6 3044 2596 2421.4 2226 2409 2388.1 2716.7 2173 2654 2743.4 2440 2449.8 alanine_M+03 1658.5 1803.9 1870 1884 2240 1206 1644 2093 2131 2606 2321 2516.3 2034 1854.3 2042.2 2042 2250 2105.7 272 223.7 222.2 218 226 271 167 192.2 263.8 196 244.7 315 295 257.9 290 310.1 266.7 318 241.6 235.1 354 282.7 263 204.6 259 249.7 235.3 205.9 244 261 490 604 488.6 491 508 476 496 321.7 137 324.9 1610.5 1435.5 1761.2 1960 1755.6 1829.8 1787 2208 1720.2 1728.1 1283.2 1003 1325.3 1768 1789.3 1730 1663 1218.8 1448 1400 1472.7 1872 1484.8 1543.1 1630 1530 1568 1595.3 1282 1449 7003 7304 6909.3 7072 6995 7086 7036.3 6953.5 7354 7364 10532.8 11887.7 12337.2 11917 13331 11775 11467.3 12018.7 11627.7 11715 5642 5984 5905 5612 5672 5750 5542 5341 5886 6008 15051 14932 15310 15433 14919 14061.3 14995 15264.7 15153 15861.7 17489 18188.7 18258.7 18055.7 18453.7 18307.7 18427 19191.7 18065.7 18547.3 18014.7 18130.7 18127 16153.3 18082 16281.3 17532.7 17340 17534 16570.7 355 335 380 332 351 233.8 318.4 221.9 321 329 444 363 366 341.9 375 309 334 338 412.3 310.6 331.7 435.1 306 487 395.4 387 415 416 425 428.3 939.3 828.4 854.1 817.4 958.2 779.8 1034 892.6 1086 854.4 683 637 698.9 650 646 617 694 531.9 728 665.4 745.5 725.4 727 873 743 648.5 786 739 759 780.2 2503.3 2230 2364 2395 2475.3 2389 2146.3 2372 2490 2403 2016 1925 1611 1904 1826 1270.8 1496 2050 1739 1816 2046 2077 2057 1900.3 2083.8 2070 2085 2207 2066 2350.2 15370 15495 16799.7 15698 15832.7 17254 16564 17526.7 18081 18215.9 15899 15051.7 16332 16677 15934 16217.4 15453.3 15991 15694 16693 9849 9695.3 10342.3 9450 9585.4 9276 9356 9545.2 8450 9639.3 alanine_M+04 386 402 298.7 356.3 323.7 265.6 315 413 283 484 406.8 457 347.5 268.9 391 340 367.1 323.8 93 64 69 70.6 59 106 53.5 39 82 46 87.7 90.1 90 66.8 50.5 67.7 72.8 103 65 92 95.1 60 63.4 61.3 66 88.7 46 67.1 104 36.6 123.8 107.2 133 81 127 84.7 148 83.1 15 103.2 428 394 294.1 441 463 531 486 452.5 435 486 325 212.3 333 387 327 342 364.8 346 313 313 363 411.2 331.1 392 367 323 333 342.3 318 274.1 1346.4 1440.9 1353.7 1429 1369 1370 1379 1350.3 1445 1441.7 2078 2356 2417.9 2364.9 2586.3 2353 2275.5 2376.3 2344 2372.4 1083.7 1074.5 1157 1084 1121 1133 1098 1062 1173 1181 2864.4 2909.3 3003 2937.2 2853 2685 2890 2965 2963 3059.7 3319 3489 3476 3550 3533.3 3561 3653 3770.3 3541 3581 3524.3 3565 3516 3197.7 3447 3148 3474 3297.8 3409 3192.3 56.3 74 82 65.4 97 71 98 23.6 67.9 53.1 76.1 97 75 105 82 71.9 75 44.4 82.1 46.6 99 100.7 34.6 131 84.3 62.3 67.7 71.8 97 79.9 235 198.4 196.7 188.1 177 181 196 240 222 231.1 144 110.1 161 117 135 134 145 155 149.5 134.3 154 124 147 211 159 123.3 160.4 138.8 155.4 173 470 470.7 456.3 447.5 434.3 487.2 384 423 486.8 442 382.3 390 346 397.3 342 247.7 246.5 414 345.7 354.5 407.5 446 406 312.6 381.4 398.3 398 434 407 484 2972 3012 3288.5 3108.6 3004.6 3352.3 3251 3454 3500 3469.1 3120 2896.3 3029.6 3245 3156.2 3068.8 3017.7 3106 3065 3203.5 1868.6 1862 1976 1756 1733.4 1782.4 1689.5 1870 1611 1826.8 alanine_M+05 95 70 48 78 75.3 46.3 48 75.4 65 27.2 84.2 44.3 53 23.9 64 4.4 79.2 14.5 35.1 41 61.8 22.4 42 11.6 16.2 19.6 31.1 28.1 55.2 62 55.8 33 22 30.4 26 46.9 38.7 35.8 28 27.7 45 35 37.9 34.1 46.5 14.8 36 12 42.7 33.3 85 50 79.3 42.8 77 56 22 27 121.4 164 140.1 198.5 211 187.9 146 212 146.2 192.4 126.9 98.4 113 156 152.6 159 179.5 140 166 114.4 128.8 189.8 168.8 156 146.8 103.3 122 128 131 109 569 602 536.9 622 547 592.5 579 548.2 507.6 590.9 860 954.3 1042 943.7 1110.3 1010 901.1 1016.3 963.9 1006 454.3 521 491 463 476 461 476.5 454 477.3 504 1202 1184.8 1268 1246 1169 1143 1179.3 1265.5 1253 1193.9 1326 1412.8 1373.3 1447 1464 1466 1508 1545.3 1424 1531 1479.3 1472.7 1482 1319 1415 1290.5 1404.5 1426 1398 1304.3 6.6 42.1 36 28.3 21.4 25.7 23.3 16.4 31.7 38 41.3 66.9 65.7 16 42 20.3 24 37 50 40 30.2 11 53 16 40.6 25.2 14.8 29.7 22 85 77.5 57.5 62 83 70 60 51.5 78.3 101.1 21.5 12.6 74 35 29.6 20.6 31.7 57 69 71.9 44.1 48.5 44.6 88 70.4 51.7 86 44 61 75.4 162.8 169.2 187 191 160.2 198 167 135.4 152.4 129 140 125 140.6 170.8 149 67.2 87.6 171 167 167 138.8 196.5 162 112 148 163.5 132 165 182.7 199.9 1232 1233.1 1351 1270.1 1222 1361 1332 1384.3 1391.7 1393 1311.1 1133 1316 1371.3 1280 1337 1236.8 1288 1333 1278.4 739.4 773 787 747 750.1 704 726 731.7 637 752 alanine_M+06 62.8 22 39 29 31 6.5 39.9 40.1 19.2 11.1 47.6 24 32 26 19.5 21 41.5 64 40 13.6 45.9 45 40 31.3 15.7 36 24.4 25.9 35 40.6 13.8 18.5 24.5 26 45 45.1 34.7 31.1 18.7 41.6 11.2 21.7 55 14 20.5 34 20.7 33 27 43 40 66 37 61 20 15.9 30.9 55.2 12 90 69.8 88.4 69 81.8 38.5 40 31 34.8 56.8 46 42 54 53 67 63.5 81.7 44 11 63.6 75.1 58.4 39.3 21.2 22.9 31 22 32.5 101 63 60 107.1 83.4 116.1 95.5 93.4 79 84.5 181 172.8 161 154 164.4 159.9 166.5 177.3 132 154.5 43 80 81.9 90 84 97 115.4 86 95 132 162 174 161.9 196.1 168.8 149.2 185.2 184.2 175.7 143 181 175 197.1 197 159.4 195 219 203 203.9 198.6 219 220.6 222 201.8 176 190.8 178 196 208.4 197.8 9 9.5 29.9 20.4 11 27.2 8.1 22.9 14 6 51 33 23 58 46 26.5 22 19.5 22.6 40.9 28 7.5 10.2 24 50.4 13 27 11.9 19.4 36.1 10 12 11 8.1 21.6 28.2 51 37 28.1 33 40 56.9 13 19.7 22 30 27.5 27 20 16.3 21.3 50.5 14 24.3 48.6 27 47 41 26 23 54.2 17 26.8 84 21.9 19.1 32.8 5.9 38.5 14 21.8 11 6.7 23 14 5.5 13.2 70 36.8 15 20.3 51.9 29.4 36.8 69 35.2 143.8 192 206 191.1 161 200.6 209.5 156.3 195.4 182 160 137 189.4 174.9 195 179 225 174 201.8 163 96.7 80.7 50.1 116 118 149 119 92 121.3 121.2 glycine_M+00 144019 168792 143218 180111.3 182361 120219.5 134406.6 156492 172643.1 206318.3 185533 184472 146949.8 132658.3 148930 160605 160554.3 162771 17115.7 18050 18016.7 17957 17612 18332 17202 16793 17113 17263.3 19169 20146 19970.3 20345 19539.3 20186.3 19383 20674 18452.7 18368.3 21815 19733 14504 18677 17832 20694 15992.3 16541 17875 18314 40118 37273 31829 32702 30678 28612 30322 28362 9301 28297 20513.5 20691.5 20179 22145 24379.5 26469 25762 26992 24997.7 24389 26886.5 11389 17473.5 17816.3 17950 17095 15559.8 15085.5 13846.3 13766 14774 15844 14966 15783.7 14056 13560.7 13925 14216 13787.4 13228 8698 9085 8496.3 8812 8890.3 8951.3 9011.7 8562 9301 9591 11152 12547.5 13449.5 12856 14573 12632 12153 13115.7 12719.7 12901 6993 7271.8 7195 6908 6666 7079.3 6813 6472.5 7029.5 6926.8 4124 4134.7 4321 4094 4195 3902.6 4107 4264 4228 4408 4111.3 4134.3 4281.9 4365 4348 4198 4231.3 4378 4330.2 4347.7 4170 4086 4185 3874.5 4107.7 3752.6 3937.8 4135 4119.7 3779.7 26222 23987 25633 24050 26325 22725.9 23880 22089.5 23861 24826 32649 27534.4 28067 29854 27064 26920.3 27035.4 27497 28117 27105 26401 28055 27209 32613.7 26454.7 27856.7 30271 29050 30417.3 32979 30303 27375 27245 26837 27294 25182 26697.5 26027 28242 27359 17881.4 17722 17873 17653.3 18099 16775.3 18361 18133 18437 18478.8 19678 18966.4 19411 19998.3 18025 18684 19192 18708 19390.1 19020 8506.8 8174.5 8586 8160 8457 8033.5 7383 8314.3 8412 8146 6654.3 6724.5 5456 6558 6369 4596.3 5095 6947 6112.3 6497 8270 8220 8342 7862.3 8675 8507.2 8705 9035 8261 9575 1004 1018 1113.4 916 980.6 1137 1011 1080.9 1164.9 1152 1149 999 1136 1129 1065 1137 1066.8 1078 1071 1188 1191.7 1180.6 1261 1133 1160 1123 1066 1165 1004.5 1144 glycine_M+01 32146.5 37528.7 31892 40036.3 40477.3 26724 29919 34835 38313 45822.8 41016 40719.3 32900 29601.3 33308.3 35891 35510.3 35794 3653 3861 3924 3785 3809 4005 3713 3622 3643.3 3770 4082 4359.3 4174 4336 4184.3 4277 4102.1 4397.5 3915 3944.3 4625 4273 3068.5 3981.3 3756 4432.4 3407.5 3495.7 3843.7 3928.7 8770.7 8236 6943.5 7064.5 6780 6288 6585.5 6157 1967.3 6069 4661 4707.6 4606 5129 5735 6205 5993 6357.1 5835 5649 6046 2512.6 4003 4161 4072 4047 3573 3533.5 3268.3 3248.5 3521.9 3788 3601.8 3719 3284.3 3150.3 3283.7 3318 3264.7 3083 3709 3871.5 3653 3786.2 3872 3792 3945 3739 3990.3 4093.3 5144 5909.6 6442.7 6075 6814.8 5955.6 5680 6159.3 6015.3 6088 3305.2 3491.5 3349.7 3226 3140 3329 3134 3094.8 3352 3269.8 1708.3 1711.5 1820 1685 1714 1644.4 1735 1778 1692.2 1800.8 1955 1973.4 2021 2060 2016 1978.3 1992.9 2063 2057.1 2040 1907.9 1936.9 1983.3 1840 1921.3 1748.5 1886 1934 1956 1738 5562.5 5159.3 5597 5030 5560 4815.6 5202.5 4706.9 5077.3 5295.8 7045 5970.5 6191 6434 5770 5760 5904 5902 6072 5825.5 5736 6157 5850 7145 5767 5988 6554 6338 6567 7189.6 6750 5988.5 6072.5 5915.9 6083.9 5632 5882.5 5789.8 6259.1 6059.3 3883 3823.7 3952 3928 4023 3684 4016 4020 4111 4062.3 4239 4082 4238.6 4388 3910 4065.7 4227 4093 4326.4 4070.7 2321 2204.3 2273 2225.3 2266 2199.5 2065 2262 2342 2217 1835 1883 1522.7 1825 1704 1332.3 1414 1930.4 1679 1807 2314 2223.6 2308.8 2108.8 2397 2364 2412.4 2498 2198.4 2699 472.3 489.9 533 505.7 461 490.3 476 495 549 566 477 438.9 516 467.3 479 495.1 494 472 462 532 565 599 620.8 524 554.8 590.7 538 576 511 591 glycine_M+02 13419.5 15635 13190 16727.3 16801 11100.5 12439 14520.8 15878.7 19083.9 17039.2 16926.1 13713.3 12168 13647 14933.3 14859.7 14855 1476.5 1592.4 1665.3 1570 1611 1657.5 1558 1541.4 1564 1603 1742 1780.3 1665.3 1769 1680.6 1753 1702.3 1824.8 1606 1624.5 1880.8 1747.2 1202.5 1603.6 1508 1779.8 1395 1458.1 1539.7 1606 3578.8 3467.3 2827 2926.1 2802 2693 2795 2572 836 2532 1921 1932.8 1917.7 1994.9 2312 2546 2414 2688 2511 2347.8 2385.6 1038 1606 1689 1677.8 1608 1469 1434.7 1326 1355 1357.9 1522 1394 1478 1295 1221.5 1269 1316 1280.3 1230 1106 1224.6 1130 1181.2 1242.7 1128.9 1185.8 1155.2 1262 1329 1545 1818.3 1894.3 1814.1 2049.6 1850.7 1743.8 1896 1851 1900.5 996.9 1044 1036.7 994.4 974 1031 963 898 1032 1015.2 549 527.3 646 547 544.8 535.1 541 583.9 509.8 574 617 593 646 684.7 630 602.8 580.7 666.6 643.5 633 672 613 632.4 628.7 536 557.5 548.7 606.4 632.8 544.5 2237.3 2011 2249.8 2086 2244.5 1947.3 2010 1855.3 1977 2133 2856 2417.7 2555 2617.7 2380 2387.4 2328 2393 2455 2314 2334 2428 2336 2846 2395 2387 2660.7 2564 2629 2940 2695.4 2457.3 2413 2370.5 2413 2246 2339 2409 2516 2439.3 1620 1537.7 1632 1569 1615 1462.7 1591.8 1597.1 1629.3 1661 1748.4 1686.2 1687 1710.1 1579.7 1605 1701.8 1688 1756 1597 898 838 889.1 852 847 815 775.7 836 898.5 849.4 701 728 582.3 697.9 559.5 498 512 750 602 709 854 861.2 917 789.7 920 902.8 936.4 914 846 1027 208 191 214 172 184 206 161 177.7 254 239 208 201.7 249 201 213.6 216 191 177.7 173 222 193.4 223 236 211 192.9 257 200 265 215 256 glycine_M+03 1917 2231.1 1845.8 2375.7 2335.9 1587 1736.6 2057.1 2254.5 2687.7 2425.9 2363.1 1942 1733 1951.3 2067 2043 2014 216.2 240 259.3 241.6 280.8 287.3 249.5 215 263.2 277.1 276.1 266.1 286 293.9 283 291 238 285 242.1 242.2 301 308.9 167.9 268 237.9 279 223 225.7 273.7 237 539 535.2 393.1 440 435.9 421.1 459 447 126 425.3 321.5 354.2 336 300 425 445.4 440.6 475 404.3 422 373 178 282 297.8 286.2 273 274 242 234 258 224.3 279 272.2 264.1 240 203.6 213 202 243 197.6 303.6 285 282 270.1 290 281.9 280.9 271.9 327.2 336 374 468 515 501 517 492.3 480 472 468.9 488 246 290.3 263 243.7 267 290 252.8 213 273 256.6 96 104 168.5 119 140.6 111.1 144.5 104 113.2 150 128 166.1 166 196.5 144.8 124 154 176.5 156 133.1 148.1 151.6 178 172 119 146 110.7 171 161.4 151.7 360.8 309.1 362 288 326 306 289 277 280 374 464.2 392.5 392.3 426 346.3 340.2 387 370 353 385 353 395.5 335 442 396 405 426 414.1 411 478 450 387 336 380.6 343.9 378.8 360.3 371.9 394.1 387.8 286.7 256 255 257.9 271 215.8 266.7 257.9 288 278 294.3 236.9 290.4 245.5 256 258 285 316 275 246 180 178.3 143.9 149.8 163.8 139.5 148 170 171.4 138 136 180 118 138 56.8 101.7 102 138.4 106.9 149.1 140 166.5 188.9 168 185.8 219 168.2 170.6 183.4 203.8 31.8 17 95 89 55.3 56 23 63 81.4 29 59 43 61 44.5 24 47 63.9 26 19.1 64 46 30 51.3 38.4 9 90 37.5 85 36.8 72.6 glycine_M+04 376.8 386.7 331.3 444.6 379 304 300.7 375.7 384.5 484 440.9 383.9 330 291 329.5 357 358 299 82 60.9 65 74.1 60.5 73 92.7 78.9 68 93 68.5 52.3 56 46 72.8 62.6 69.5 60.1 52 48 65.9 82 39.6 64.1 37 11 41.3 54.6 34.5 47 124.8 166.9 91.6 107.1 128.8 129.9 137 126.2 15 100.8 46.3 91 64.9 79.3 139.9 177.1 129.4 167.4 147 95 64 49.5 73 120 79.7 98.7 82.6 93.4 63 94 51.8 93 75 63.2 41.7 28.5 22 44.9 23.6 44.2 34.6 71.2 65.4 63 88.5 22 58.6 24 64.1 62 52 84.5 99.8 93 102.6 93.4 86 120 97.6 71.6 51 62.3 58 49.6 65 47.4 83.6 27 67.1 33 26.5 29 25 47.1 41 44 33.7 47.4 29.8 33.2 23 51.4 73.2 15 20.2 26.1 26.2 32.5 39 53.6 45.5 54.8 21.1 60 21.2 20.3 34.9 42.2 42 54.9 38.7 45 41 63 81.1 27 50 59.2 103 108 91 102 80 89.7 50 67.6 83.1 128 94 69.9 25.8 50.4 95.2 81.7 100 88.7 41 73.3 97 107 83.9 83.3 97 79 79 51 45.4 76.5 75.3 69 59.3 61.1 50.3 22.4 43 60.2 74.9 52.4 75 63.7 56.1 87 29.7 68.4 27 41 24.6 93 47 42 22 29.2 16.1 43 41 35 45.5 19 16.6 20 63 32.2 27 23 23.1 25.4 27.9 27 19.3 37 41 46 77.5 44.3 61 49 29.6 31 92 22 24.6 45 20 18.7 20 27 15.2 35.3 28 32.3 36.9 18 22.2 13.6 37.3 19 28 21.5 29 31.1 42 38 30.5 25 49 36.4 15 43.9 glycine_M+05 94.4 102.7 112 90 83 46 33.1 35.7 65.2 59 39 62 43.3 50.7 31 20 18.8 39 27 38 35.4 40.7 18 45 19.4 18.2 17.5 58 37 30.3 42 28 23.9 19.9 25.9 26 27.4 16 65.4 16.5 29 43 30.2 26.9 34.9 18 37.5 87.1 28.6 22 86.3 76.9 46 47.5 51.8 27.9 36.9 21 20 45 54.1 37 68.6 48 44 23.4 17 50.3 32.5 21 46 58 33.1 39.5 18.3 26 25 18 27 31.9 30.9 21.5 17.4 22 21 19 42 21.9 21.6 28 14.4 30 23.4 48.3 34.9 14 28.3 18.2 52 36 31 27 41.4 15.9 21.3 28.4 9.9 12 25.7 37 12 43.6 28.6 20 44.3 39.8 19.3 11.4 64 26 41 46.6 13.7 45 23 31.3 26.7 42 18.7 52 45.6 23 41.3 62.9 24 15.5 52.1 28 31.6 21.7 24 44 26.6 17.3 41 19 21 50 17 23 63 84 53.5 23 38 24 48.3 44.9 14.5 36.3 19 28 43.7 28.6 29 21 67.2 83 60.4 62.3 25.6 17 59 52.4 23.2 31.8 29.6 23.5 28 38.5 32 43.5 69 23 25.7 17 45.6 23.7 75.7 41.6 47 30.4 27 31.5 34.5 29.2 17.1 15.5 11 33.8 12.7 20 20.2 19 25 20 37.4 29.8 45 28.1 26.6 26.3 12 14.4 48 30 32 20 27.3 36.8 53 39.4 22.8 39.6 45 19 38.8 44.7 15.1 40 28.1 19 18 24.7 50.2 34 19 13 23 51.6 32.4 15 28.3 25 22.8 18 19 28 24 19.8 64.1 17.1 43 26.8 34 valine_M+00 56836.7 65761 56681 69179.3 69754 50867.5 52691 65916 70479 83673.7 79737 82973.5 55630.8 66351 68669.3 77228 76916.7 75672 16251.3 18793.3 18820 18604 18069 18257 18735.7 17543 17387 18265 20793.7 21652 20988.7 21910 21302.5 22395.7 21465.3 22561 20537 20038 22840 20685.3 15995 19651 19073 21679.3 17827 18381.7 19312 20368.7 30509 33644 30236 31884 30147 29339 30132 28133 9935.5 28419 27035.7 26524.3 25871.7 28004.3 29121.7 30261.3 29530 32426 30785 30515 25451.5 14360.3 22858.5 24205.5 25060.5 24053.5 22642 21738.5 20159.8 20200.3 22456 24151.7 22834.3 24467.3 21708 21098.3 21509 21866 21242 20627.7 21218 21816.3 21021 21196 21716 21451 22146.3 21355.7 22811.3 23242.3 28184.7 30892 33377.3 32162.3 36082 31077 30414.7 33391.3 32207.3 31955 16935.5 19798 19733 19130.7 18894 19240 18632.5 17984.5 19484 18915 25009.3 24850.3 25415.7 25282.3 24687 23950 25084 25895 25065.7 26595.3 28271.7 28921.7 29036.7 29493.3 29719 29294 29784 29986 29411 29583 27229.7 27836.3 27834 25337 27689.3 25179 26893 26759 27123.3 25253 30021 28459.5 29073 27789 29887.5 26316.5 27751 26166 28262 28360 37216.8 33377 32871 34091.3 31428.7 31095.3 31677.4 31565 31886.2 31430 33714 34955 34579 39481 32767 33694 37641.7 36745.3 38070 40127.7 38399 35005.4 35975 34831.5 35516.4 32962 34671.4 34661 36851.5 35249 23753.7 23912.5 24048.8 23819 24550.7 23511 25111.3 24638.7 25201.7 24413.7 26068 25227 25825 26213.3 24480 25497 25631.6 25416.3 26294.7 25982.4 32843.5 31259.5 33026.5 31935 33157 31341 29243 32145 32651 32632 28876 28173 24445 27990.5 27749.5 20376.5 22296.3 29754.5 26842.5 27399.5 30584 30128.7 31084.7 29871 31630.7 31165.7 31166 33957 30844 34328 39580 39863 43156 39736.5 40402.5 44161.5 42376 45286 46532 47415 37222.3 34921.3 37542 38620.7 36520 37301.8 36027 37143 35783.7 38159 37780.3 36768.3 39661 36118.7 36022 35397 35818 37041 32287 37023.3 valine_M+01 15810.3 18303.7 15592 19012 19277 14132.5 14550.4 18160.3 19365.1 23181.9 22086.5 22715.3 15408.5 18202 19006.3 21250 21113 20884 4566 5214.3 5257.5 5145.7 5078 5178 5217 4999 4909 5005 5577.3 6075 5721 6094 5733 5936.2 5848 6266 5476 5419.7 6276 5562 4336 5293 5109 5941 4880 4927 5158 5417.3 8394 9294 8178 8777.3 8442 8025 8286.3 7687 2619.2 7893 7318 7175 7037 7674 7934.5 8400.7 8081 8926.5 8524.2 8285.5 6866.5 3808 6087.5 6523 6874 6545.3 6058 5813 5410 5438.8 6038 6677 6213 6711.7 5965 5789 5749.5 5894 5641.8 5545.7 5808 5930 5740 5791.3 5906 5802 5951.7 5716.7 6209 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1643 1563 1655 1550 1636 1574 1681 1300.6 1240 1371 1245 1184 1176.7 1204.8 1288 1111 1247 valine_M+04 204.2 220.3 216 214.4 226.6 167 179.3 229.2 263 273.5 290.4 299.5 177 202.8 257.4 261.7 252.5 257 67 49 67.8 91 76.8 78 71 94.3 110 68.8 75 96.6 106 116 89.3 114.3 113.6 97 71.4 73 69 77.9 75.6 85.9 82 97.8 60.2 48 63.3 57.4 141 117 95.4 126 106 109 120.5 100 58.6 109.7 164 172 193 182 217.2 232.5 196.1 245 222.5 210.5 190 110 208 180.5 203.8 196.3 161.8 163.8 124 108.4 161.5 160.4 184.9 179.9 156.8 189 147.1 153.9 169 162.4 303.2 334.5 273.4 310 280.8 307.6 272 287 311.6 321 422.9 455.4 472.4 491.3 518 469 470.8 470.6 464 484 226.7 275.9 304 264 243.4 291 282.4 261 243.6 243.8 491.5 454 489.6 526.8 430.7 450 496.3 484 472 536 505 512.9 516 549.2 516.9 535.6 542.6 553 524.8 504 446 477 506.7 439.1 484 432.4 462.7 451.3 450.6 418 118 117.8 97.6 135 109.4 79 103 93 100.3 96 146 133 115 109 113 128.5 109.6 133.9 122.8 111.4 116.4 131.7 122.1 170 134.5 111 144 104 133 151 164.2 184.3 159 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2090.1 2118.7 2232 2226.3 4829 4752.3 4932 4955.5 4705.5 4606.3 4786 4902.3 4751.7 5112.1 4729 4916.7 4946.5 5066.3 5048.5 4954.8 5116 5222.8 5056.3 4989 4423.3 4484.7 4491.9 4102.5 4426.7 3925.3 4347.5 4372.7 4353 3943 11.3 67 22 19.8 38.4 31.1 40.2 39 41 62 56 37 26.9 13.6 32 50.1 18 23 22.6 18.5 44.6 14.3 18.2 29.2 32 34 33.7 19.7 72 50.1 318 294.2 252.4 284 315 277.6 292 315 313.2 295 229.7 151.5 223 166.2 207 182.4 205.1 173 190.6 169.9 236 190.9 243 268.9 183.4 245.7 256 235.8 244.9 243.2 656.6 680.8 687.8 664 665.1 594 600.1 669.5 675.5 684 528.4 558 483 534.6 452 424 407.7 531 491 535.4 528.5 501.5 553 501.7 549.3 577 543.8 562.9 514.2 604 4901.5 5038 5350.7 4935.5 4872 5472.7 5251.3 5524.2 5708 5892.2 4016 3755.3 4122.3 4211.5 3986.5 4020.5 3876.8 4010.3 4006.5 4149.3 2915.3 2822 3123.7 2836.8 2847.5 2690.7 2758 2843.5 2470.8 2772 valine_M+06 16.5 30.9 22 30 42 41.7 35 15 43.3 15 33.8 16 24 45.2 40 9.6 9 16.2 47.6 14.4 18.2 35.1 33 31.4 26 27.3 18 11 39 43 47.7 17 37 31.1 24.4 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17.9 14 16 21.4 28.6 14.9 28.7 49 12 19.7 42 22 21 20 21 33.7 21.9 19 17 14.2 18.3 19.1 21.3 38 24.7 20.5 21.6 28 12 35 40 24 27 23 19 39.6 18.9 28.1 19.6 16.3 61.4 82.7 96.8 76.4 92.6 64.7 77 86.8 105 48 65.8 54 67.9 42.4 35.5 68.7 83.7 98 79 63.2 28.4 54 47.5 57 68.7 52 35.3 59.1 31.8 60.4 leucine_M+00 259726.5 299363 267018.7 323780.7 320993 237455 261275.6 313790 327737 403088.9 375751.8 394017.2 299242 321251 342568 375485 376141 372161 70158 84955.3 86490.7 84366 82738.3 82411 83858 80731 78282 83221 99239 100782 99696.7 103622.3 102038.3 104293.7 100949.7 106428.3 98593.7 95769 109735.7 98554 78143 93871 90808 103964 87089.7 89095.7 91034.3 99477 141872 157499 142649 148960 144234 139167 142874 134093 49310 135436 120478.3 117287.7 114856.7 124944 131041 132471 130383 138911 132886 130852 117682.5 66400 103297.9 112636.5 113396.5 109885.5 100601.5 97156.5 90925 91468 99378.3 104099.7 100214 108282.7 95575 92342.7 94054.7 98271.7 94144.7 90972 83151 84857 81797 84141 83670 84040 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3269.5 3692 3646.7 3576 667.8 767.2 810.3 832 740.4 790 804 821 745.6 768.6 908 1008 994.9 1015.8 976 1046 940.2 1031.8 927 913 1035.3 906 768.8 937.7 865 978.9 822 863.8 907.8 916 1387 1509.5 1447 1435 1438.5 1372 1377.9 1290 454.6 1297.5 1176.9 1103.3 1157 1267.8 1289 1266.8 1273.3 1377 1329 1254 1073.3 593 947 1048.9 1073 1023.5 970 918.8 846.1 839 959.9 1015 941.5 1066 962 930 925.7 985 918.6 885.6 834 856.4 815.1 885 807.2 813.3 807.5 880 833 911.2 1017 1138.2 1215.6 1167.3 1306 1173.3 1184 1269.3 1197.5 1154 602.1 725.7 727.7 725 698 741 657.4 696 706 730 1032.2 1062 1042.9 1011 994 983.4 1042 1098.9 989 1081 1097.6 1167 1125 1201.5 1236.7 1188 1211.2 1208 1179 1220 1119.8 1180 1114 1074 1049.4 1008 1106 1100.8 1045.7 994.2 1296 1261 1372.8 1299.7 1352 1187 1235 1238 1294.5 1306.6 1720.7 1516 1532 1592.3 1487 1520 1540.9 1488.6 1481.7 1482 1606 1677 1635 1913 1521.2 1549 1766.3 1788.1 1749 1874.5 1744 1633 1555 1533.4 1589.6 1461.8 1553.4 1479 1604.9 1629 1094.7 1052 1061 1105 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2085.3 2111.3 2243 2125 2076 2353 2234.4 2293 2428 2329 1866 1693.9 1847 1852.4 1762 1854 1724 1800 1716 1853 1624.3 1600.4 1720.3 1623 1615.6 1560 1627.5 1605.8 1482.4 1621.8 isoleucine_M+04 335 412.7 380.5 410.1 405.1 318.2 298 408.3 444.5 567 533 497 292 395 425.8 490 451.2 453.9 183 202 183.8 194.1 194 206.4 181 198 177.2 169.1 24.3 34.5 39.9 36 28.4 22.2 33 194.6 204.6 150.1 29 23 180.9 190.9 196.2 222.9 152.9 171.5 59 190.4 313 458.1 358.5 426.5 438 393 417.5 362.7 123.5 410 23.3 270 237.4 29.7 387.4 488.7 44.7 527.5 507 492.2 224.6 178.4 290.3 342.2 346.4 322.2 332 317.5 330.5 311 35.4 28 38 41 42 27.2 54 246.1 260.7 26.5 55 40 231 71 38.9 20 242.7 266.2 265.3 69.4 361 373.8 374 410.9 376 362 314.8 377 376.7 419.1 149 241.2 241.2 231.1 257 216.8 277.5 190 267 226.5 286 280 311 308 300.8 315 310.6 297 286 337 310.4 344.9 330 327 358.9 334 286.2 362.6 384.8 366.5 337 348 328.2 311.7 302.8 296 327 318 290 254.4 206 178 162.4 169 177.4 198 205.1 190.8 184 149.2 270.2 193.5 268.9 235.6 235.5 198.9 245.8 233 239.9 188.4 207.2 245.8 267 257.2 236 191.7 249 282 277 266.3 307.5 233.6 219.5 264.5 259 237.8 228 253 283 241 177.1 177.7 185 151 187 237 194 190.1 176 169.1 177 202 244 211.8 209 193 184 221.9 159.1 189.8 271.9 267.4 243.8 275.8 265 233.2 242.2 232 258.4 270 194 231 215.3 233.8 230 160 199.8 219 244.6 183.9 227.5 263 243.8 241 254 234.5 249.5 237 229.5 287.4 507 541 558 509.9 483 602 558 579 619 531.6 420 419 478 429 420 418 427 464 413 435.3 356 359.5 380 335 324.4 325.5 374.2 353 332 366 isoleucine_M+05 87 68 56.5 47 147 134 84 52 62 92.2 40 68 30.6 21.7 80 33 50.4 52.8 75.9 74.5 31.9 108 119 43 92.4 55 22 69.1 42.6 40 44.6 86.7 48.7 43.5 90 64 55 78 114.1 15 87.4 70.6 45.7 77.1 65.4 81.3 28.6 67.1 119.9 230 194.4 185 236.8 216.6 144 169 46 242 86.4 81.1 71.2 86 165 249 247 367.4 340.4 276 124 72.2 112.6 150 172.7 141.6 127.2 93.3 147 118 26 91 31.7 113.6 91.7 20.2 58 84.4 82.7 61 62 56 94.7 50.2 71.9 85.2 74.9 56 89.8 29.3 125 87.4 115.4 128.9 85 127.2 108.6 139.5 114 140.4 43 85 93 25.6 58.7 79 111 89 98 70.3 39 53.1 121 41 119 107 99.3 73.1 84 69 7 75.9 75 122.5 128.8 108 81.5 115 107 90 123.1 127 95 80.9 10 21 113 75 126 18 41 88 26.8 42.4 49.3 46.5 38 84 65 46.2 66 21 127 47 100 92 97 93 51 56 62.1 70.2 99.6 55 112 61.8 58 16.7 48.8 109 58 71 72 20 29.4 46.8 23 40 57 82 57 68 68 40 23 47.4 52 75 47 47.8 70 95 56.1 52 46.5 101.9 72 27.2 40.7 64.3 20 64.5 76 78 36.1 76.9 57 94 11 46 18 74.8 17 28.9 27.2 88 46 76 25.9 43.4 44 111.5 45 76.5 24.9 88 54.6 17 59.7 97 87.8 141 125 78 145 136 87 121 93 113 88 28 65 130 70.4 141 114.3 63.8 116.9 53.3 88.7 52.1 52.1 96.1 64 105.1 83.2 89.3 75 isoleucine_M+06 48.6 65.5 37.6 51 96 36.6 39.5 67.3 58 91.8 52.6 106.7 36.1 45 66.9 48.8 26.6 97 62 55 48.8 64.5 45.2 62 61.5 47.4 43 39.9 20 23.2 17.2 21.6 35 73 29.3 19 97.3 80.4 71.5 73 24.3 80.9 79 73 28.4 16 31 50 49 124 72.7 38.8 14.6 108.2 88.8 21.4 26.9 20.8 61.3 28 13.5 21 105.6 122.8 29.3 165 134.2 23 57.5 43.8 54.5 54.6 68 28.5 28 35 49 57.9 23.5 84 39 23 60.4 37.1 16.6 16.3 27.2 16.8 37 20 21.9 45 67.8 56 17 66.1 12 46.2 116.3 104.6 96.8 167 108 148.4 89 116.2 148.7 153.4 58.9 59.7 61 79.8 101 67.5 92.9 25 101 51.5 97.8 85.9 78 96.1 106.2 132 112 114.4 99 112.2 118.4 119 92.8 114 160 121 101.7 127.3 108.5 132.9 116 139.4 73.8 55.5 109 43.7 80.1 131 114 107.5 34.9 106 82.6 87.3 84 86 88.5 99 85.5 79.7 169 76 69 100.2 106 108.5 98 104.2 108.2 101.6 109.4 106.4 107.4 131.7 115.8 56 93.3 131.6 67 157.9 112.5 75 100.4 91.4 91 108 56.7 126.1 106.5 130.9 89.2 70 99 78.7 101.1 77.4 87.8 103 122.5 88 40.4 67.5 96.6 78.1 93.3 93.6 45.9 91 78.6 71 78 19.8 80.9 94.3 73 30 102.6 90.2 88 69.9 53 77.4 104 43 99 71 120 109 97 65.8 70.5 144 137 94.3 128 89.5 125.6 140 85 116.3 99 71 116 111.6 78 94 61 105 87.6 90 116 90.7 103.6 62 114 97.5 131.2 108 89.8 122 71.8 76.2 44.6 92.7 84.7 41.8 115.8 86 101.2 94 isoleucine_M+07 1760 1881.3 1442 1952 6048 3839 2690 1403 1506 2025.9 1880.8 1849 1682 1416 1767 1738 1665 1612 870 1025 1069 1062 1169 1135 1023.3 1097 1044 1074 1468 1520.3 1583 1541.5 1645.5 1576.2 1558.3 1600 1434 1524 1923 1618 1374 1567 1569 1794 1424 1562 1608 1513 4349 5436 4497 4207 4401 4142 4324.3 4147 1278 4337 2280 1813.1 2170 2372 2461.8 3400.2 5298 7082 8077 8591 3099.8 1643 3199 3582 3812 3823 3449 3308 3016 2569 1879 2071 1744.1 1944 1776 1740 1833 1825.8 1864 1704 1631 1646.8 1477 1454.5 1720 1571.7 1481 1581 1567 1673 2390.1 2739 2216.9 2564 2291.2 2154.5 2383 2658 2623 2006.8 1231 1190.3 1636 1702.6 1672 1364.7 1657 1610 1281.2 1558 1683 1575 1657 1581 1606.5 1488 1554 1674 1432.9 1401.1 1902.9 1940 2009 2040 2118 2111 2008.4 2070 2037 1735.8 1541 1672.9 1624 1543.3 1361.6 1513 1626 1636 1759 1586 1176 1158 1167 1198 1219.5 1106 1247.8 1052 1029.6 1197 1806.8 1649.9 1791.3 1744.9 1805.8 1706 1686.5 1625 1656.1 1709 1762 1945 1775 1985 1409.8 1843 1784 1780 1961.8 1972 1899 1693 1695 1034.1 1654.7 1604 1541 1727.5 1835 1650.2 1742 1716.2 1750 1812 1869.6 1799.9 1916 1856 1957 1809 1439.6 1477 1509.4 1619 1656 1406 1508 1517.3 1609 1604.5 1625 1478 132 1158.8 1396.5 117 1448 1442.6 1432.5 1363 1454.2 1580 1314.2 1558 1575.5 1039.8 170 138.9 1303 1622.7 1412.8 1658 1830 1555.2 1891 1730 1700.7 1685.3 1678.5 1746.7 1380 1552.4 1504.3 1653 1183.9 1800 1480.4 1706.1 1684 1672 1601 1672 1757 1808 1549 1729 1624 1579 1664 1583 1397 1506.8 1510.8 1313 1566 1478 1387.6 1643.8 1340 1594 succinate_M+00 141245 169191 140269.7 172624.7 166407 123836.5 143053.7 163136 181622 211190 199075 204191 169611.7 152908.7 169245 176955.5 177122.7 176562 47350.7 56243 58663.7 58190 58659.3 57699 57713.7 54803.3 55848.3 57386.3 67126 69108 69056.7 70530 68587 70970 68666 71880.7 65858 65145 74923.3 66768 51274.7 62665.3 60468.3 70318 57989.3 59347.3 62386 66866.7 88305 102970 93283 103652 96686 91897 96199 89394 30830 89832.5 88176.7 85701 83930.3 91325.7 92431.3 96807.7 95251 101263 98040 93831 76450 44152 70552 75329.5 80084.5 77070.5 70455.5 66709.9 64165.5 63650.5 73686.3 79652.7 74061 77941.7 70541.3 68502 68612 71551.3 68751 67556 77620 79467 75886 78115 79106 79412 80852 77038.7 81445 85266 100297.7 110472 119042 113092.7 132281 110791 106523 118969 114783 113867 59244 66812 72948 72586 70830 71425 70172 65980 71397 69346 88454.3 88408 90557 88902.3 88382 85162 88759 91790.7 89592 94710.7 100001 102136 103108 104827 105059 102607 102735 106715 103036 104913 94024.7 94577 95044.3 88346 95700.7 87244.3 91010.7 92982.3 94427 88552 84920 79570 82919 79038 84984 75175.5 78659 73749 80035.5 79228 107155.3 93276 93343 98189 88942 88976 89775.7 91112 91480.3 89688 94646 99119 98109 110933 92836 96137 104551 102510 106734.3 115608.3 108525.1 96865 99285 95427.5 97145.5 90937 94901.5 93675.9 100653.5 98108.5 67632.3 67623 68146.7 67505.7 70386.3 66839.3 71127.7 70417 70644.3 70954.3 72491 71165 71422 73666 69454 71894.3 73275 71096 73787 72469 89815.5 87745.5 93756 88182 93026 87913 80762 91607 91805 89944 77241.5 77856.9 66172.5 75242 74346 56971 60288 78193.5 71712 74366.5 83552.3 81835 83374.3 80071.7 86852 83567.7 85353.7 91415.3 83836.3 92084 97831 96177 105672.3 98557 100362 110239 102486.9 110817 115259.4 114135 98750.7 93663.7 100136 101170 96588 100248.8 96562 97525 93371 100185 95021 93979 101724.7 91920.3 91988.7 90438 90597 91542.7 82534.7 93020 succinate_M+01 34641.7 41373.8 34587.5 42391.8 41182 30790 35052.3 39952 44301.5 51582.9 48264.1 49903 41111 37510.8 41064.8 43396 43205.3 43025 11979 14139 14699 14702.5 14686 14461 14440.3 13771 13991 14445 16627.3 17166 17074 17439 16770 17600 16882.7 17678 16210.3 15963 18386.7 16504.7 12576 15424 14867 17381 14291 14736.3 15358 16398 21734.5 25457.5 22786.4 25526.5 23921.5 22651.2 23940 22148 7464 22086.6 21680 21149 20708 22720 22860.5 23859 23649 25237.5 24427.5 23247 18753 10811.7 17476 18348.5 19711.5 19074 17271 16433.5 15962.8 15811.5 18193 19560 18294 19396 17563 16842 16932 17639.7 16881 16435 19075.7 19842.3 18853.7 19356.3 19608 19872 20045 18864.3 19981.3 21196 25164 27756 29731 28434 33125.5 27763 26717 29856 28777 28461 14691 16594 18030 17906.3 17430.5 17721.5 17374.5 16517 17641 17226 21563.3 21570 22331 21746 21522 21046 21851.5 22680 21827.8 23323.8 24512 24945 25220 25608 25854 25186.5 25258.8 26321 25327.5 25684.3 23198 23443.7 23362.8 21625 23533 21378 22316.7 22894 23278 21758 20766 19416 20494.4 19437 20834 18579 19356 18155.5 19643.3 19572 26153.7 22833 23154 24198 21976.3 22024.7 22091 22309 22443 22117 23488 24598 24203 27482.5 23062.8 23459 25644 25368 26179.5 28499.5 26792.2 24098.5 24403.9 23579 24126 22388.7 23323 23337 24886 24221.7 16567.3 16666 16681 16612 17263.3 16546 17635 17301 17332 17404.7 17738 17468.7 17675 18054.3 17001 17374 17908 17421 18036 17751.7 22039.3 21664 23195.7 21733 22979.5 21666 19784.5 22536.6 22444 21982 18994.6 18988 16220 18563 18342 14010.4 14800 19146 17536 18403 20662 20048 20568 19391.8 21331 20591 20878.5 22370.8 20489.2 22620 24011 23635.8 26092 24294 24549 27085.3 25595 27303 28428.2 28032 24172.7 22959 24822 24782.2 23733 24731.7 23702.3 23864.7 23114.3 24516 23357 23124 24868.8 22464 22609.3 22187 22320.7 22390 20126 22765 succinate_M+02 14302.3 17434 14277.3 17586.3 17089 12907.5 14534.6 16544.7 18321.6 21388 20177 20588.2 17152 15449 17019.7 17895.5 17974.5 17665 6299.7 7414 7706 7508 7682 7601.4 7562.8 7326 7446.7 7729 7891 8143 8048 8080.3 7845 8059.2 7672.3 8285 7433 7468.2 9196 7937.1 5936 7209 6950.6 8338 6779 7037.5 7401 8100 11155.2 13223.8 11859.5 13424.3 12800 12374 12792 11796.8 4084 12237 10457 9836.8 9723.9 10588.7 12079 13483.9 13555 14445 13626.3 12571 9331 5308.6 8811.2 9567 10090.5 9948 9085 8841.6 8436.8 8351 8652 9164 8363.7 8816.8 7845.5 7766.3 7748.4 8076.1 7778.3 7579 8916.3 9079 8665 8782.3 8758 8785 8866 8485.2 9002 9561 11531 12784.8 13671.2 13029.3 15312 13317.9 12654.3 14101 13419 13466.6 6938 7817 8350 8364.7 8043.4 8119.5 8024 7594 8214 7998.5 9868.6 9691 10125 9691 9528.1 9421 9811 10219.2 9701.7 10345 10632.2 10839.2 10909 11094 11244 10899 11027.3 11453 11125 11308 10342.3 10292 10319.2 9442.5 10316 9367.7 9797.3 10115 10249 9488 9441 8753 9196.2 8681 9333 8309.5 8745.3 8101 8763 8873.3 11518 10085.7 10193.3 10773 9624.5 9628 9696.7 9997 9916.8 9748 10311.6 10919 10559 12066 10265 10391.3 11144 11042 11473.7 12634 12116 10745.7 10816 10430.5 10572.9 10084 10245.8 10297.3 11022 10722.7 7203.3 7390.8 7399.7 7275.6 7576.7 7302.4 7826.3 7691.3 7772 7770.5 7862.5 7847 7886 8082 7535 7812 7873 7710.5 8038 7857.3 10034 9854 10430.4 9814 10373.8 9665.3 8964 10105.5 10186.7 10055.7 8614 8568 7318.6 8332 8112.4 6436 6561.6 8757.4 7818 8439.5 9362.7 9101.7 9138 8680 9740.7 9206 9415.2 10071.5 9305 10314.3 10799 10668.9 11607.3 10798.7 10869.1 12075.7 11540.8 12323 12842 12719.3 11077.7 10424 11167.8 11139 10609 11067 10609.3 10782 10329.6 11096 10487 10360 11367.5 10175 10252.7 10087 10059 10169 9145.3 10370 succinate_M+03 2194 2682.8 2179.1 2748.7 2662 1998 2261.2 2561.4 2914 3332 3124.1 3112.4 2686.3 2361.2 2601.9 2802.3 2678.8 2677 1139.5 1329.3 1355.7 1303.7 1311.1 1282.2 1270 1291 1294.6 1369 1299 1301 1314 1272 1260.4 1336 1215 1368.3 1214 1214.1 1504 1302.5 1041 1190.9 1145.3 1412 1156.4 1179 1226 1331.9 1874.3 2239 1937 2223 2195 2084 2274 2027 730 2080 1711 1533 1566.5 1783.3 2077 2338 2292.8 2531.3 2376.3 2157 1592 900 1477 1567 1681 1713 1529 1433 1449 1414 1426 1540 1369 1463.4 1262 1217 1320.5 1324 1261 1203.4 1476.4 1488 1416 1418 1432.1 1495 1433.8 1373 1471 1616 1947.8 2099 2256.6 2157 2563 2215 2115.2 2371.8 2275 2291 1117 1337 1365.6 1370 1318 1390 1324 1281 1411 1324 1579.8 1540.2 1636 1573 1513 1540.4 1569 1687.7 1508 1679 1654 1672.2 1712.1 1802.2 1788 1708.7 1788 1889.9 1749.8 1796 1659.6 1676.9 1702 1498.9 1616 1494.9 1594 1684 1634 1475 1499 1435 1496 1401 1497 1359 1401 1285 1414 1493 1840.7 1633.6 1618.3 1735.9 1535.9 1533.5 1540.9 1672.4 1588.4 1605 1731 1768 1727.6 1922.4 1669 1667 1800 1817 1810 2070 1987 1788 1724 1660 1692.4 1641 1630 1721.7 1743 1757 1183.3 1210.9 1192.6 1210.9 1218 1197 1319.4 1197.2 1242 1258.6 1240.5 1232 1264.1 1316.1 1218 1262.5 1284.1 1231.6 1295 1275 1654 1617 1702 1593 1681.6 1588 1415 1670 1631.4 1596 1360 1389 1219 1319 1253 1042.9 1056 1392 1213 1350 1469 1497 1493.4 1375 1549 1487.5 1542.8 1586.2 1573 1652.5 1747 1718.7 1920.2 1777.3 1792 1952.6 1885 2012 2081 2038 1813 1648.8 1804.5 1831 1701 1832.3 1710 1734.8 1684.6 1813 1707.9 1649.1 1794 1637.5 1639.3 1604.7 1652 1665 1446.6 1658.5 succinate_M+04 410.4 461 421 543 520.2 398 419.6 425.7 529.2 614 527.4 564.3 482 416 488 530 471 493 312.7 350.8 388 329.8 368 332 320.4 361 321.4 396.3 333.3 296 351.7 303.3 309.8 315 306.1 339 302.9 316.8 360 335 255 301 265 348.9 332 287 323 340.4 480.3 560 502.5 583.4 545.5 555 544.6 528 240 540 361 375 360 460 567.8 618 622 699 587.2 563 420 267 391 408 423 428.7 399.3 374 399.6 408 322 345 307 304 297 314.1 311 318.6 289 278.4 335.4 333 340.8 321.3 353.9 344 348 316 314.9 388 457 463.5 506.2 437 602.6 540.8 512.4 577 530 519 287 355 290 304 326 299.2 302 309 344.5 310.4 349 360.7 383.2 348 318.3 377 321.8 398 324 370.8 375.1 343 367.5 396 352.5 397.7 404 372.8 378 413 364 423.3 352 320 328 326.5 345 374.3 362 365 393 296 379 340 274 314 312 299 313 356 400 386.6 340 390 325.6 308 314 389.9 356.7 335.4 350 386 380 409 363.7 377.5 400 387 394.8 405 426 401.2 409 363 387 372 358 391 348 383 256 256.5 293.5 267 263.5 301 297 265.5 297 264.5 303 287 276 273.8 274.8 299 294 293 308.4 291 391.8 378.1 346.4 332 398 331.9 297.5 390 372 347.1 311 331 276 323 342 269.8 234 294.2 236 301 354 338 320 320.5 364.5 370 366 331.9 363.8 334 351.1 382.5 423 392 376.6 449.3 421 443.8 460 441 419 377 422 415 305 447 401.9 425 368.1 391.8 370 378.7 419 352.3 407 338 353 361.1 347.4 373.6 succinate_M+05 49 51 66.1 66.1 69.5 54 63 24.8 86.4 80 16 18 35.7 43.1 40 61 49.7 52.2 55 33 93 51 47 52.4 57 31 21.8 82.3 66 26 66.6 38 25.1 58 45 48 74 83 28.3 23 38 83 31.2 70 51 23.9 10 46 73.9 79 65 60 112.6 61 70.4 106.1 42 78 89 49.4 55.1 95 90.2 87.8 81 101.3 111.7 77 82.5 84 62.3 102 18 79.9 34.3 57 78 110 15 71.3 17 46.8 29 64 47 56.4 6.3 18 69 97.5 47 57 27 71.8 52.4 56.5 70 67 62 49.1 83.8 44.6 114 108 65.9 82 87 78 48 79 48.1 43.7 39 45 52 43.6 60.8 72 53.2 38 54 60 38 54 29 70 16 53 66.2 47 32 52 63.2 86 45 20.9 53 78.3 78.4 60 44.4 58 47.7 72 28 76.3 71 52 91.7 62 99 53 20 44.3 52 48 11 125 26 20 54 65 44 45 23 79.7 78.5 62.2 115 63.3 9 67 44.2 55.6 56 58.8 16.3 24 87.4 74.2 88.2 75 49 13 8 41 32 23 47 26.4 44 37.7 37.6 69.7 65 18 49.6 40 22 24 28 56.8 37 22 87.9 20 48.1 71 68.3 69.2 41 26 90.1 62 56 75 12 19 44 45 62 56 63.6 62 32.9 18 68 22.6 73.6 33 16 28.3 52.9 32 47.9 63 83.9 58.3 40.7 90 54 93.8 68.1 28 20 89.5 34.9 59 20 40 92 37 25.2 24.9 85 58.3 39.4 58 53 51.4 35 26.6 67.3 42 52 54 69 44 succinate_M+06 27 27 21.2 17.3 17 29 36 12 30.9 20.3 39.5 21.3 43 25 19 30 26 38 30 18 38 27 25.6 57 30 17 16.8 19 44.1 32.6 28 16.5 19.9 25.3 34 34 54 26.3 26.9 40 52 35.2 44 21 20 23.2 80 37.1 22 23.3 35.2 40 34 9 47.8 44 42 37 53 29 62 39.3 73 34.5 50.6 15 45 45.3 45.6 55.9 48.5 27 15.2 26.9 70 70 21 30.3 23.5 34.1 14 22.8 48 22.3 28 27.6 38 48.1 43 47 24.1 36.7 50 36.5 39 57 28 21.3 40.3 16 59 38 15.8 50 44 22.3 12 62 51 50 18 19.6 35.1 22.3 24 33 12 18 21.7 28.1 27 36.8 43.2 26 28 20.8 35 24 8 44 37 15.4 33.6 34 24 62 44.5 45 31 13 20.5 21.7 17.1 55.5 35.4 39 27 18 20.1 10 18 23.4 44.1 31.4 53.4 41.3 29.3 56 13.7 33.2 31 27 38 35 22 66.8 35 16 84 50 11.3 28.3 17.4 23.7 18.4 28 26 28.6 13 23 21 15 20.2 41.1 17 26.1 32 26.5 34 32.6 37.9 18.9 12 14 39.1 42 18.9 41 24.9 30.5 21 42 51 44 30.4 31 21 26 33 31 29.6 29.9 20.3 21 16 39.7 14 35.4 19.5 34 16 24.2 23.4 32.4 27 18 18 32.3 42 35 16.3 30 21 24 47 17 68.5 32 12.9 33.2 46.2 28.4 20.4 12 20.5 31 34 18 15.7 88.2 27 11 22 38.7 30 19.9 47.1 29.9 36.6 21 24.9 38.8 24.5 succinate_M+07 17 25 20.4 25.9 58.3 33 26 30 37.7 44 28.3 21 82 77 66 50 69.3 10 32.8 36.8 17.3 12 13.4 41.2 12 43 46.9 27 37 22.5 14.8 24 20 25.2 14 29 16 21 27 17 37 30.4 35 44 24 26 28.9 36 19.6 24 25.1 12 21.1 62 31.9 45 47.5 22 18 33 38 25.6 31 52 29 8.4 30.4 16 24.5 36.1 38 13 28 21 17 15.1 18 16 52.9 14.1 28 25 23.3 27.6 11 20 31 35.7 22 42 14 23.2 33.8 5 18 52.6 21 19 33 27.3 44 13 9 12 39.4 13 21.5 21.4 12.6 29 19 24 10 25 12 10 19 8 22.8 32 29.9 29 41.8 28 15 17.2 62.8 43 31 49 36 27.5 18 37.5 28.3 27.8 10 27 22 33.6 24.4 13 25 34 18.1 24.8 51.3 66.9 18.2 45.7 24 22 32 24.4 39 46 59.8 30 57 35.4 35 29 46.1 31.5 32.4 28 33 42.7 23 32.8 12 48.9 9 13 24 19 12 17 16 46.6 29.8 53 20.2 24.3 34 11 21 39.2 18.7 47 19 36 20 20 22.2 28.9 57 22.9 40 17.1 40 28.7 13.7 15.5 48.4 65.2 27.1 25.4 33 36 16 23.8 17.4 45 35 45 30 14 41 26 22 47 33 43 21 58 41 25 20.5 10 25.9 17 36 25 43 45.4 20 50.5 19 23.9 39.8 34 23 39.7 76 24.9 22.7 24.5 37 17 30 18 30.4 18 13 23 24.6 25.6 proline_M+00 24313 28876 24199 29533.3 28836 21882 21643 25390 27262 32206.2 30574.5 31862.6 30726 28992 31693 33010.5 33287 33373 948 1112.4 1159 1138 1118.9 1260 1184.2 1076.7 1184 1184.3 5052.5 5437.3 5268.5 5429 5181.3 5364.8 5132.8 5432 4790.3 4735 5665 5002 4020.3 4797.3 4491.1 5352.8 4495.7 4634 4780 5099.3 9103.5 9284 8033.4 8699 8300 7915.3 8219 7707.5 2438 7718 5294 5127.9 5303 5896.1 6463.3 6624 6333.9 6936 6465 6379.6 5344 2443.8 3729.5 3866 3988.8 3811 3450.8 3204 3128 3045.3 3100.8 3311.8 2928.1 3123.7 2856.4 2744.8 2722.3 2848.5 2730 2685.6 146 100.3 88 163.3 86 98.8 132.3 100 153.1 108.3 333.3 381 393 353.3 407.3 347.4 341 421.2 385.1 397.4 53 59.9 25.8 32 57 25.1 41 43 72.7 240.9 269.2 273.7 276.9 284.2 263.6 260 312 279.1 257.4 162.5 183 158 183.1 165.1 141 138 163 203 178.2 242 229.8 158.9 169 197.6 194.3 204.8 186 229.6 195.9 5225 4920 5251 4910.5 5286 4620.5 5006.3 4566 4923 4994.4 6476 5785.7 5933.2 6035.7 5472.4 5510 5550 5568.3 5568.8 5550.7 6140.3 6404.4 6238.7 7169.7 5985 6161.5 6814 6576.7 6749 7497.5 7858.3 6900.7 6896.2 6754 6947.6 6459.3 6768 6790.5 7398 6961.3 3264.3 3369 3317.7 3336.3 3324 3230.3 3490 3421 3445.7 3431.5 3490.7 3368 3405 3523.7 3488 3440 3489 3410.5 3539.8 3547 10488 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40.6 28 12.1 47.7 33 51 72.2 18 41 17.2 54 21 34.4 21 12 18.9 37.9 46 31.8 44.3 11 60 26.1 25 64.7 57.3 32 53 35 54 36 46 23 14 41 67.7 27 55.8 38 51.8 28 77 50 53.2 11 37 51 32 45.1 70.5 35.2 78 13 57.6 43.8 42 65 43 57 20 30.6 85 51.4 61.4 52 37.3 31 25 50.8 51 50.4 16 54 59.1 75 oxoproline_M+08 18 28.9 27 15 15.6 18 32 44 24 17.9 14 26 32 20.7 33.3 36.6 40 3506 4892 4926.8 4952.7 4585.3 5410.7 4877.3 4821 4990.3 4881 16.3 19.8 32.6 47.9 26 28.6 34.8 38 15 27 24.5 17 35.7 22 16.9 16 28 34.6 16.8 21 39.9 33 30 17 48.4 28.3 41 28.3 22.6 36.5 15.1 16 19 34.4 17 20 18 24.1 18 8.4 36.9 23 41 26 16 57 40.6 26 43.6 13 30 43 51.8 24.7 20.2 39.2 31 19.6 36.3 24 24 33.3 33 16.2 16.9 18 22.5 45.5 11204.3 11550 11365 11128 13643 11413 10746 11930 11452 11941.5 5462 5738 6373 6193 6115 6380.5 6290 7039 7341.5 6986 17 8 26.3 54 54 14 18 18 16.6 20.7 16 50.7 24.4 42 22 77 19.5 31 23.4 53 19 19 36 18 21 23 14 12 36 38 30 21 21.3 62 35.6 24 23 47 52 47.8 19 58 46 16.2 71 29 39.7 31 37.9 25.4 43 13.3 43.9 42.5 31.4 36.9 26 7.4 25 49.5 33.2 34.1 37.3 20.9 53 25.5 27.3 36 28.6 38 14.6 37.3 32.1 18 39.2 32 9 33.9 25.8 13 35.3 32 16.5 20.8 41 29 21.5 22 34 23 40 13 39.9 32 29 16.8 35 15.5 18 15 50.6 32.8 25 22.8 13 20.2 53 47 18 66 24.7 33.4 27 42 33.4 25 64.3 43.7 44 47 29.2 37.8 11 18 37 35.9 44.6 24.4 27 51 38.9 23 14.7 36 54.6 36 23.6 36 18.5 26 20 41.8 methionine_M+00 43054.5 50851.7 42438.3 51931.7 51397 37766 43005.3 48144 55028 63301 60923.1 60947.2 49297.4 48778.3 53522 56414.5 56882 57220 445 520.8 530.8 503.5 540.4 540 522.7 488.9 556 493.8 2311.7 2459 2351 2470.3 2375 2514.7 2346 2453.5 2164 2096.5 2597 2445 1929 2262.4 2188.8 2637 2201 2241 2305.5 2485 7597 5357.5 3979.7 3684.7 3520 3407 3473 3266 1010.9 3221.3 2204.5 2200 2208.7 2492 2500.5 2681.8 2535.5 2787 2695.3 2507 5593.7 1725 2633.7 2395 2405.3 2240.5 1962 1838 1749 1664.3 1676 1805 1706.8 1729.6 1559 1540.3 1485.6 1599.6 1547.8 1500 1392 1358 1318 1335 1350 1272.7 1390 1284 1378.5 1456 508 526.6 544.5 511 669.3 526 518 593 490.7 578 282 313 324 350 299.1 358 306 308.8 372.3 319.8 1242.5 1238.2 1285.8 1251.8 1232.2 1209 1286.4 1348 1297.7 1400.9 1473 1564.7 1618 1611 1610.6 1613 1634.3 1642.8 1634 1615.4 1485.5 1481.3 1528.7 1412 1499.4 1430 1537 1568 1535 1428 3381.7 3246 3436.8 3241.7 3523 3122.6 3292.8 2969 3329.5 3329 4269.3 3802 3893.7 4047 3535 3687 3739.4 3736.5 3827 3749 4068 4311.3 4227 4768.8 4039 4107 4405 4438 4386.3 4805.3 4113.4 3780.3 3847 3644.6 3809.2 3528.5 3690 3636.6 3958.3 3820 2210.5 2305 2273.7 2193.7 2259 2256 2345 2361 2288.3 2360.5 2693 2653 2727 2749 2558 2668 2720 2640 2680.9 2761 4244 3945 4406 4180 4322.2 4216.7 3650.3 4257.4 4211.3 4136.7 3275.8 3385 2897 3255.5 3086.4 2458.6 2648 3563 2964 3028.3 3834.8 3634 3769 3563.5 3901 3736 3730 3960.7 3638.1 4127.8 2489.3 2426 2773 2647 2470 3037 2711.2 2877.8 3048 3038 2533.8 2377 2671.7 2533.3 2494.4 2686 2255 2555 2345.7 2554.6 3338 3306 3613 3303.3 3237 3108 3034.3 3253 2660 3266.3 methionine_M+01 12677.3 15027.3 12414.7 15224.7 15068 11072 12471 14195 16105 18637.3 17877 17779.4 14371.8 14239.7 15699 16510.8 16480 16540 50 26 19.6 28 14 10.4 24.6 15 15.1 40.1 695.7 719 670.8 768 690.5 782 704.1 688.8 654 616.8 790 693.9 529.7 638.8 645.1 779 645 674 684 727 2144.2 1533.3 1110 1068 1051 975.1 974.3 924.5 283.1 936.2 668.5 637 634 758 719 759 732.7 814 789 696.5 1545.3 507 780.4 687.6 720.5 676 504 534 517.8 501.4 527.9 536.6 470.9 473 422 433.5 435.7 509 458 448 364.4 378 363.7 382.2 369.2 387.8 426 403 401 418.3 8 26.1 17 19.6 47 17.8 40 28 19 47.3 12 15 17 62 19.9 21 25 8.7 13.4 41 349 372 391 371.3 375.2 374.6 398 409.5 361.7 411.5 443.2 472 445.3 444.1 487 440 508.6 471.7 460.7 471.5 470.2 412 444.3 423 451.3 432.7 419 458 448.3 383 955 932.8 984 919.6 994 892.2 903 823.6 880.6 928 1155.2 1107.8 1129 1140.7 1024.7 1020 1056.4 1049 1099 1068 1124 1267.7 1168.5 1331 1134 1206 1215.2 1298 1214 1355 1136 1083 1072 1067.4 1096.2 1039.3 1074 1039.3 1141 1049 667 635 648.6 646.9 632.8 658 717 665.6 672.1 661.1 752 754.9 766.9 776.5 719 734.4 779.7 761.2 777 798 1246 1137 1243.2 1171 1192 1182 1039 1192 1205.2 1156.5 916 927.4 825.2 899 858 656 741 968 874.5 866.2 1127 974 1110.5 1012 1089.5 1052 1081.3 1160 1020.3 1157.2 678.3 681.3 809.4 798.5 723.1 850 767 826 886.5 841.1 767.2 701 773.3 710.8 723 735.9 647.9 789 702 745 954 959 985.5 949 941 905.9 878 894 767 928.6 methionine_M+02 6593 7769.3 6396.7 7927 7835.2 5779 6514.1 7266.2 8412 9672.2 9379.5 9270.3 7462 7454.3 8144.3 8669 8627 8621 235 268 289 270.7 265 264 263 245 289.4 294 373.9 378 342.5 380 362.2 411.6 337.6 372 314.3 309.9 411.8 355 270.2 345.1 324.4 413.6 320.3 320 359 367 1119 783 560.6 551 530 498.8 548 513.4 126 467.5 366.8 359 321.5 401 397 395 364.4 418 436 363 815 264.2 400.5 371.8 376.5 353 270 273 285 252.2 294 283.6 254.6 276.4 250.4 254.4 229 280.6 251.3 215 203 195 200 205 217.1 196 211 219 208.8 208.9 274.9 246.5 299.2 281.8 340.9 254 305 290 256.6 278.5 160.5 171 177 154 171.4 163.8 132.7 153 188.2 184.1 189.2 209.8 196 193.4 222.3 181 219 208.6 162 217 226.1 236.7 284 213.4 246.5 243.9 258.6 205 247.5 238 270 221 242.4 203.9 203 220 233 251.4 247 196.4 517 485.7 517 438 540.2 452 477.4 439 480.4 482 628 539 576.4 610.4 531 532.8 560.2 532.9 574 538 597 640 596.7 705 620 598 618.9 665.9 628 737 608 572 557 584.5 544.3 534.8 529 555 595 556 338 359.1 322.6 329.4 347 325 420 366.6 344 347 409 400 406.4 367.1 352 389.9 437 405.4 406.8 451.8 635 581 627.4 637 599.2 626 561 597 646 577 495 456.1 445 479.4 442 345 380.4 526.4 432 450.6 608 541.5 555.5 550 537.2 540 548 620 510.1 619 390 341.4 412 429 379.8 445.9 396 453 467 470 381.5 389 432.3 353 378 366 331.9 376.9 336 366 497.9 518.4 530 506.5 483.1 461 458 448 400 469.8 methionine_M+03 1421 1588 1371.8 1664.3 1643.5 1170 1324.3 1534.2 1721.4 2027.6 1885.9 1894 1527 1540.4 1638 1743.2 1728 1697 80.5 85.1 90.4 67 17 49.9 65.1 69.8 62.3 69 130 97 75.2 111 101 110 72.9 42 88 84.8 101 85.3 44.9 73.9 86 100.5 101 94.6 97.1 94.3 264 189 103 131 164.9 91 127 114 35.8 107 83.6 90.5 72.6 72 81.2 87 83 48 79 61.2 159 40 109 29 90.5 64.1 75 61 34 46 79 89.1 86.8 47.2 28 47 68 62 72 35.8 70.2 25.1 39.9 18 70.4 45.5 78.6 49.7 36 57.2 45.1 53.7 56 65.8 60.4 55 69 67 57.4 65.6 19 63 62.1 62.1 15 42.9 43 42.8 60 69 39 23 25 29.4 49.8 36.8 40 75.4 37.8 74.5 25 22.9 62.5 37.7 51.3 37 69.5 28.1 64.4 25.1 66.5 39.7 69.8 63.4 34.6 49.8 57.3 66 76.1 63.9 75.3 148 126 78 126 106.1 114 78 62 151.8 160.4 132 111 154.6 104.7 76 147.7 135.6 118 127 132 157 112 195.4 162.4 163 152.9 182.2 116.2 133 115 133 130 151.9 137.6 132 123 110.1 146.8 136 102.2 46.2 65.7 62 35.3 32 122 85 84.6 83.5 113 129 89.6 96 51 82.9 106 101.6 88.4 88 168 135 132.3 117.5 142 147.7 117 88.7 163.1 131 150 128 124.3 67.9 95.8 83 90.5 140 95.9 94 144.1 128 134 139 136.5 82 158 165 135.7 153 94.9 90 93.5 109 81.9 76 87.5 79 134.4 143.7 137 71 45.7 41 98 109 39 102 58.9 71.8 125 90.6 122.5 105.7 102.1 107 91.5 102 97 127.1 methionine_M+04 370 399.9 353.8 425.6 422.4 312.4 366.6 401 456 543 463.8 471 379 415 394 454.7 452 404.1 27.8 31.3 23 23 25 24.1 18 33 35.7 54.3 34 26.7 20.9 30.2 41 42.9 46 38 39.9 8.5 34.8 31 30.5 19 35 50 43.1 47.7 43.6 21 62.6 72 43.8 41 18.9 9 39 41 16.1 19.4 33.2 20 27 33.4 30.7 37.9 36 19 46 21 50.9 34.4 45 29 13.1 28 25.1 16 37 34.7 27.9 56.5 41.1 23 33 39.1 15 34.6 42 20 14.7 36 12 8 43.7 12.3 35.2 6.3 28 24.5 39 36 40.9 35 41 36.1 27.3 31.7 23 33.4 15.1 51 20.7 46 22.1 23.1 21.7 17.3 20.9 18.1 30.1 16.9 10.5 21 64 18.1 16.3 27.3 9.8 48.7 21.5 27.4 50.9 17.8 31.6 22 20 11 41 34.2 49.8 18 24.6 27.2 31.6 9 23 24 35.9 23.8 39.7 61.5 57.4 28 31 45 35.9 41.3 32 38.6 47.4 62.6 54 41 41.2 27.4 23 41.1 47 22.3 22 48.4 28 49 73 22 31.5 52.6 16 35 54.1 18.2 36 27.8 33.2 27 34.4 32 54 43.9 24 41.6 28 26.2 26 40 35 23 46 14 29 37 40.4 53.2 41.6 15.2 34.2 22 55.5 33 16 17 56.9 58.1 49 36 17 49 30 20 49 40.4 38 51 40 41 47.5 23 25.4 30.2 23 61.1 46.9 24 22.6 45.1 69.1 54 57.2 33 32.1 16 32 41.6 26 30.2 19.5 61 57 69.6 45 36.8 21.1 16 18 33.8 47.2 36.6 32.8 61.3 49.3 44 42.2 53 41 15 18 25 40 methionine_M+05 79 85 92 84.9 118.2 60 30 70.1 96.9 118 67 27 47 77 84.9 94.5 66.1 54.9 20.4 19 31 17 22 22 24.5 19 39 65 20 25 24 26.4 35.9 61.2 26 11 41 16.9 24 19.5 23.5 34 51.9 33 40.1 20 35.6 29.5 25.9 59.5 47 52 34.3 51.9 36 28 41 41 28.2 43 27.7 20 46.7 14 19 23 10.8 12.1 61.3 10 40.6 34 13 33.1 10 36.9 24.5 16 15.2 19.6 18 8 36 26 31 19 30.5 24.6 36 22 15.6 34 24.8 29.6 21 14 14.8 28 29 20 39 12 29 23 58.5 20 24.1 28 11 8 23.8 31.4 28.5 18 71.8 18 47 23 27 45 25.7 16.8 28.3 50.4 31 14 44 17.7 40.9 11.1 30.1 31 16.6 40.9 24 25 17 24 13 23.7 31 17 74.7 22 11 17 21.2 40.1 38 21.1 45.1 35 24 45.2 17 19 58.9 17 36 44.7 26 22 34 60 33 34.9 38 27 18.3 17.6 41 27 18 18.5 12 42 26.9 17.3 45.6 40.8 17 17 33 13.7 27.5 33.1 40 13 26 44.9 26 17.6 30 47 47 13 37 14.1 34 23.5 30 34.5 42.4 31 13 25.6 32.2 17.4 34.6 28 15 21.7 16 34 46.7 26.4 20.7 11 9 18.8 17.8 15.4 18 26.3 38 23.3 15.8 14.4 24.3 11 36.1 19 37.3 21.9 39.6 43.4 26.1 31 16.8 11 24.6 29.1 23.5 42 54 42 21.4 38 34.1 23.5 18.4 38 28.1 49 methionine_M+06 42.6 17 50.8 11 13 42.3 15.5 55.4 30.7 20 33.1 42.5 23.9 25 34 22 33 26 27.7 9.7 38 11.2 18 23.9 28.3 22.6 35 28 26 23 44.1 45 44.1 20 54 29.2 21 29.4 23 22.7 24 14.8 10 24 30 14 39.8 36 39.7 22.6 26 61 20.2 17 31 14.4 29 29.9 19.8 36.8 47 18.7 23.9 35.8 9.1 31 23 26.7 35.7 24 36 25 40.9 7 17.8 31 22 14.9 30 35.7 21.7 21.7 34 14.3 38.2 11 23 42.3 16.6 6 11 61 25.1 24 47.7 20.4 27 34.6 34.8 17.4 8.8 35.2 23 25.7 12.6 43 31.9 13.4 15.1 22 31.9 27.9 29 23.1 22.5 8.2 17 28.4 14.4 16 25.1 23.2 10 23.1 42.6 14.5 31.1 13.1 17 16.4 37.2 25.3 18 24.4 25 18.2 27 36.6 18 19.7 42.8 43 17.8 19 23.6 48 43 10 18 38.1 39.4 18 37 34 29.2 18.5 49 26 56 28 22 49.1 37 26.1 36 19.3 31 21 29.4 53.5 12 21.3 10 29 42 37.9 9.5 22 13 15 37 19 36 22.9 38 27.6 16 26 33 15.4 23 29.9 20 16.2 20 10.6 25.5 38 28 44.4 44.4 25.3 14 11 37 30.3 27.2 54 24.5 24.2 12.2 19.2 54 12.6 48 13 34 25 32.8 18 24.1 19.6 44.5 20 19 21 28.1 33.3 28.8 12 14 26 15.2 27 12.4 15.5 18.9 18.5 36.6 30.7 53 33.3 46 32.8 22 23 24 53 39 42.9 12 44 18.4 30.6 37.4 28 20 14 37.3 24 methionine_M+07 30.9 30.3 10.9 16.3 25 14.9 27.2 42.4 23.6 40.9 37 35.9 13 54 50.6 22 35 53 27.2 26 17 12 44 19.7 14.4 13 40.8 30 60.5 26.4 22 22.3 36.4 42 20 64 25 10 19.8 10.9 21.3 11.5 25 24.3 52 21.3 25 37 55 11.8 45.7 21 25.7 19 27.4 17 56 35 56 34.4 13 28.6 21 40.7 12.3 27 26 37 11 21 21.7 32.7 23.2 36 29.2 35.9 25 21 19 26 16 28 34.1 25 23 30 14 7.8 14 24 28.7 24 40.5 17.1 34 32 24.6 20 23.5 48.9 19 21.9 30.7 23 18.7 22.8 17 15 17 35.4 11.2 36.1 26.6 30.7 31 23 18.4 42 25 27.5 26.5 10 29 19 41.3 55 44 28 27.2 49.6 27 40 38 26.7 22.5 22.2 24.6 29.9 34 43.6 22 16.4 23 40 80 44 14 27 34 35 25.5 18 56.3 36.1 35 30 45 48 28 62 24 36 29.5 33.2 32.1 63.8 37 61 22.1 36 15.7 17 25 10 28 29.7 38 23 31.7 19 12 37.6 28.6 25 28 18.1 75.9 21.1 20.4 14 19 28 22 35 22.5 18.2 19 39.8 44 15 47 59 34.5 25.3 39 22 25 17 26 27 26 17 17.2 35.7 46 31.7 32 22.7 56.6 42.8 21 33 35.4 17 27.9 24.3 27.6 27 17.8 13.7 34 40.1 37.6 31 46.5 45.4 38.5 32.7 22.7 60 63 56 56.4 27 24 43 31.7 26.8 25 34 29 25.3 25 32 22 methionine_M+08 56.6 65 54.5 55.5 42.5 27 53 57 64.5 54.9 51.6 20.4 39.7 58.4 21 59 55 29 1277 1661 1723 1665.2 1683.8 1844 1690.8 1614.5 1722 1712.9 13 16 23.5 21.6 58 31 19 39 31 23 28.3 29.8 23 39.9 30.4 41 19.7 37 19 14 31 26 53.5 26 12 37.9 15.1 28.2 31.3 24 37 33.9 17.2 39.3 20.1 46 34.9 30.8 25.4 14 35 21 32 23.1 24.5 41 36 28 6 42 12 16 32.6 10.8 15.4 26 39.9 24 39 19 42.5 36.5 14 35.1 22 43.1 50 1649 1706.8 1858.7 1705 2067.3 1785 1698.8 1925.9 1740.5 1871 900.8 989 1014 1016.3 1035.5 1014 1031 1117 1169 1189 20.8 29.2 19 10 58.8 22 18 26 28 15.7 43.6 22.5 26 13 22 33 30 11.9 40 28 16.2 28.4 12.4 37 49 27 13.8 15 43.3 25 40.2 20 27.6 39.2 31.6 35.3 32.3 38 21.5 48 31 18.5 38 50.9 27.5 12 15.3 9 16 37 22.8 54.3 13.3 27 59.8 22 18.2 16.5 32 21.9 26.1 30 42 35 17.1 30 9 34 29.7 32 15 16 20 14 14 14.1 19 18 27 28.9 31 13.1 26.9 15 19 10 49.9 19 23 39 25.4 35.2 52 50 34 19 22.1 24 43 32.2 23.8 14.3 19.1 17 52 33.6 20 26.9 28.3 49 23 35.4 33.2 11 19 41 22 37 21 18.5 17.7 27 10 26.5 22.6 50 34 51.6 48.2 22.1 21 32 25.9 22 46 14.1 13 43.3 28.6 28 28 19 13 23.5 22 serine_M+00 72847 88963 73614 90904 87254 65534.5 65040 64814 75203 99160.6 93402.4 95302.6 60215 64897.3 68760.3 83033.6 79087.3 82958.5 3320 4317 4434.8 4354.5 4135.8 4564.6 4269.7 4072.2 4228.8 4210 5447 5802.7 5596.3 5694.7 5556 5901.7 5619.3 5906 5160 5130 5940.5 5513 4368.9 5225 4979 5906.1 5021.7 5183.3 5142 5576.3 14930 11557.5 9270.5 9176 8561 8446.7 8563 8053 2453 8173.3 6281.5 6193 6164 6806.3 7138 7465 7228.5 7775.4 7557.3 7369.9 11511 4165.3 6471 6265 6392.8 6092 5483 5056 4800 4670 5089 5654.2 5267 5470.5 5001 4691 4760.5 4869.8 4764 4731.5 9373 9379 9135.7 9354 9374 9181.3 9702.7 9182.7 9417 10007.3 14000.3 15291 16167 15443.5 18165 15221.5 14212.3 16246 15409.5 15331.5 7148.5 7627.8 8089.5 7834 7853.5 7914 7913.5 8030 8566.7 8317.5 13987.7 14055.7 14318.3 14108 14168 13460.3 14234.5 14500 14358 14897.5 16066.7 16465.5 16745 16886.8 16886.7 16424.5 16649.5 17444.5 17045.3 16828.4 16157 16199.5 16221 15458 16636 15134 15763.5 16350.3 16448 15126.5 8294.7 7665 7999.5 7857 8381.3 7285.7 7993 7239 8040 8171.3 9473.3 8353.7 8403 8762 7955 8012.7 8114 7997 8289 8207.3 8569 8844.3 8978 9823 8225.5 8618.3 9187 9296 9275 10272.7 9802 8858 8937 8665.2 8853.3 8362 8647 8585.7 9333.3 8798 5100.5 5054.5 5073 5173.3 5419.7 5065.9 5421.8 5446.3 5406.7 5336.7 5712 5501.3 5655.3 5865.7 5398 5639.3 5642.3 5542 5835.7 5659.3 5743.3 5196.2 5972 5758 5877.3 5466.3 4940 5672 5679 5384 8513 8403.7 7164.2 8248 7924.3 6137 6709 8895.4 7803.3 7393.3 5283.4 4970.4 5256.5 4904.3 5539.7 5426 5310 5618.2 5086 5676.4 1035 1085 1205 1159 1104 1314 1218.5 1315 1324 1329.4 1296 1245 1362.3 1369.3 1311 1284 1211.3 1280 1235 1350 2363.7 2368 2500.7 2206 2280 2089.3 2174 2207.1 1903.7 2284 serine_M+01 34194.7 41058.7 34481 41371 40476 30857.8 30613.7 30037.6 34665.3 45264.1 43348.5 43427.5 28310 29687 31724 38071.3 36283 37937 1888.7 2202 2272 2256.5 2214 2448 2228 2096.5 2206 2228.5 2623.7 2874 2728 2799 2683 2934 2675.3 2876.5 2537.5 2487.5 2911 2681.7 2131 2582 2444 2915 2378.1 2514.3 2528.7 2662.4 7303 5723.7 4497.3 4468 4323 4163 4205.3 3838.2 1201.3 4015 3106.5 3038 2945 3417.3 3525 3739 3554.3 3875 3698.5 3658 5694 2009.7 3123.3 3076 3108.2 3057 2631.2 2446 2423 2234.9 2598 2733.4 2606.5 2729.8 2528 2339 2336 2407.8 2406 2343.3 5967.3 5904.3 5728 5917.3 5928 5787.7 6181.6 5812.7 6028.3 6421.3 9463.5 10106.5 10809.5 10263 12140 10248 9618 10849 10391.5 10330.8 4887.5 5150.3 5491.3 5402 5206 5340.7 5338.5 5416.7 5731.4 5645.1 9174.5 9188 9387.3 9263 9120 8812 9329 9528 9391 9627.3 10885 11136.3 11352.8 11494.5 11412.3 11220 11228.5 11869 11574.7 11463 10903.5 11135 11091 10532.3 11278 10195.5 10906.3 11247.3 11227.5 10287 3868 3658 3665.9 3708 3960 3417.7 3684 3347.8 3691 3850 4617.7 3994.5 4110 4279.7 3780.9 3921.5 3979.7 3880.4 4102.6 3949.2 4081.5 4112.3 4258.3 4748.6 3856 4010.5 4384.5 4306 4431.3 4876 4717 4334 4389 4248 4426 4089.6 4165.9 4285 4658 4389 2445 2426.7 2473 2493 2545 2454 2599 2591 2558 2569 2709 2645.3 2749 2880 2650.3 2672 2692.3 2700 2841 2614.3 2772.5 2535.8 2817.5 2709 2777 2613 2294.5 2713 2673 2584 4022.3 4026 3342 3828 3714 2892.3 3198 4251.6 3579 3772.4 2568.8 2411 2530.3 2339 2616 2615 2596 2676.7 2413 2672 706 733.1 812 783 747 903 798.1 892 843.6 871 871.8 837 911 902.3 889 897.8 854 813 816 910.3 1533.5 1500.5 1685 1419 1492 1319 1422 1423 1210 1477 serine_M+02 15408.7 18445 15436 18706.3 18218.5 13881 13736.4 13364.3 15750.5 20404.2 19397.1 19513.3 12581 13352 14320.3 17126.3 16201 16976.3 791.4 963 981.4 946.5 924.2 1068 963 894.3 921 928.2 1146.3 1218 1140.3 1214.7 1142 1218.2 1216.7 1231.7 1090 1082.6 1268 1149 923 1141 1026.4 1252.8 1029 1057.8 1045.4 1111.2 3114.3 2440.8 1944 1888 1824 1758.2 1829 1632 511 1675.4 1305.6 1294.5 1256.7 1439 1525.3 1591.3 1555 1602.6 1646.5 1585.1 2357 888 1322.4 1247 1299.4 1285 1122 1100 1018 964 1117.6 1200 1082 1186 1068.3 1055.8 1006.8 1057 1010 960.1 2619 2618 2544.6 2597.7 2614.9 2491 2664.5 2519 2604.7 2818 4190.6 4544.3 4880 4542 5285.3 4605 4264 4880 4615.5 4721 2139 2244 2481 2337.8 2295 2371.3 2360.3 2338.3 2503.8 2410.3 4003 3950 4173 4052.7 4002 3935 4094.3 4202 4123.8 4197 4791 4988 4974 5032.3 5080.1 4912 4899 5251.5 5102 5081 4830.5 4884 4926 4599 4939 4581 4819.5 5113 4975.7 4548 1655 1552 1539.8 1578.8 1715 1457 1619 1440.7 1596 1657 1925.7 1662 1719 1834 1556.4 1683 1707 1642 1733.4 1700.5 1754 1796 1776 1986 1674.2 1667 1858 1894.4 1888 2072 2018 1787.2 1833 1800 1808 1767 1835 1767 1960 1736.4 1053 1036.3 1043.2 1033 1117 1069 1103 1093.5 1074 1071.7 1163 1103 1147.7 1220 1082 1102 1103.4 1152 1192.7 1144.6 1212 1098.6 1230 1162.6 1161.4 1140 1022 1122 1174.5 1097.4 1673.4 1666 1412.1 1637 1574 1254 1373.3 1790 1543.7 1599.9 1098 1034 1032 963.7 1160 1128 1121.3 1140 1020.5 1173 314 302 322.8 387.8 312.6 424 366 400.2 368.5 417 407 399.2 407.3 444.6 419 391.7 374.8 363.4 345.2 413.9 696.3 695.5 740 668 644 648 631.5 640 537 658 serine_M+03 4264 5150 4269.5 5138.5 5056 3800 3747.9 3653.4 4298.6 5592.8 5365.1 5288.4 3393 3593.3 3833.7 4623 4356 4553.4 286.4 300 296.3 292.1 318 343 289.8 280 289 298 338.1 382 357 363 368 377.5 358 356 326.6 316.6 382.7 305 320 346 339 386 340.9 296 313.7 306.2 923 700.9 539 557.7 514.2 525 558.1 463.4 156.5 514 373.9 414 372.6 396.8 454 481 516 476 452 464 673.8 242.4 399.6 386 404.3 367 355.6 298 323 307 334.1 379.2 316.5 342.4 346 302.5 306.6 327 296.5 317.6 835 867 818 839 846.5 804.8 862.5 811 832.2 884 1335.3 1465 1566 1504 1705.2 1470.3 1400.9 1623 1515 1519.4 734.6 780 797.8 773 738.7 781 774.3 790 857.5 820.1 1241.3 1245.3 1312 1343 1281 1278.3 1257.4 1295 1335 1308.9 1526.7 1642.1 1565 1670 1638 1567.6 1586.3 1757.7 1663.2 1644 1560 1554 1569.7 1499 1620 1476 1570 1627 1566 1472.1 490.4 400 443 458.8 481.8 411.6 487 397 484 491.8 547.2 494 531 528.6 429 483 525.7 441 484.6 494.5 553 485.1 539 583 449.6 449 547 518 526 605 585 509 543 556.1 510.5 490.3 528 522.7 525 545 305 298.6 309.6 316 321 332.8 333 364.2 367.7 317 330 354 368 337.5 355 333.1 313 352 321.4 304 349 309 339 347.1 336 335 286 346 329.3 296.9 524 493 408 458 441 322 384 497.1 442 439.2 278.3 300 309 292.1 357 358 303.5 308.3 284 319.1 79.5 84 110.4 143.6 114 122.3 87 150 143 138 138.7 105.1 156 157 130 134 131 120.5 124.6 153.8 240.7 240.2 269 210 233 208 215 233.5 153 214.8 serine_M+04 1090.6 1210 1016.6 1265 1193.9 918 905.2 897 1035.3 1341 1270 1247 810 895.8 967 1104.1 1078 1102 102.4 107.4 111.7 76.5 89.6 117 112.5 97.3 47.8 72 71.2 129.5 102 91 55 118.4 64 85 49.9 72.4 105 86.6 77.9 102 93.8 112.7 73 100.6 58.7 96.2 229.8 172 145 120.5 147 153.3 181 113 55.2 152.5 96 147 65 112 105.1 126.1 123 100.1 112.5 135.1 198 76.2 111 58 100.6 86 104 82 67 70 104.9 87.7 113.8 77.5 117.1 76 97.7 76.1 37.9 60 253 245.9 236 262.8 264.9 230 220 203 254.5 253.1 402 423 403 401 419.1 396.4 417 464 390.5 425 177.1 206 241.3 272 195.2 220 212 185.6 237.5 219.5 331 317.3 381.3 391.9 359 299.9 350.9 394.8 370.7 365.6 359 471.3 383 447.4 467 436 422.6 479 441 421 425.1 387.6 431 378 415.5 401.1 422.5 504.7 416.8 389.3 132.1 83.8 103.6 133 115 143 79.9 99.4 119 148 143.2 146 143.9 113 98 125 165.6 97 154 136.4 156 143.2 117 128 124.6 66 124.6 130 155 140.4 143 108.9 136 141.9 106 141 118 138 140 153 72.9 62.3 74 92 81.4 79.3 53 122 96 81.5 63.2 96 78.8 59.4 92.5 55 70.5 92.2 80.9 36 135.8 64.7 96 118.8 63.8 90.2 76 60.4 84 82 116 108 84 113 105 117 104 129 106 135 72 60 52.8 62 126 111.3 93 65 64.7 78.5 39.8 48 34 28 58 48 39.5 47.6 39.6 34 41 34 57.4 64.1 63.4 65 50.8 34 42 51.6 81.7 44 70.5 63.5 22 68 13 65 61.3 84.4 serine_M+05 263 238 231 284.5 271.1 218 188 180.9 218.3 279 21 279.3 193 222.4 182 260 198 263.2 34 32.2 37.6 32 15.5 50 31.8 22.4 20 55 32.1 26.1 21 39 45.3 43.9 40 26 25 9.3 15.4 62 26.3 28.4 59.6 43.9 30 13.6 12 48.8 67 62 26.4 46.4 25.5 35.7 13.9 26.4 18.7 19 31.3 31.4 19 20.2 80 57 12 26.2 53.1 36 27 31.8 33.9 33 28 14 15.5 35.9 35.6 36.4 44 26 37.4 46.3 47.9 21 38 13 54 58.5 85.9 62.8 76.8 92 69.3 80.3 44.4 58.5 72.9 72.8 99.7 103.8 101 76.4 106 107.1 146 114 112.6 66 56 35.7 62.5 16 39 49 61.2 39.7 49 61 87.5 112.1 122.5 88.2 86.4 73.6 99.3 116.4 113.7 89.2 135 114 124 129 126.8 97.9 122 97.4 105 121.3 108 97.8 98 101.5 115.6 72 124 74.1 93.9 54 21.3 17.4 52.6 33 28 42.4 16.9 23 63.6 52 64 47.5 61.1 23 64.5 68.1 22 46 38 74 19.7 56 38.8 31.4 35.5 36.5 65.8 37.8 35 41 37 62.2 55 26.8 28 42 33.6 38.6 39.5 41 21 35.9 16.4 14 48.3 21 74 52.1 21.8 54.4 32.2 41.9 57 28 23.5 17 29.3 24 24.7 32 32.1 48.7 26.9 23.9 22 19 26 22.5 40.8 36.8 29 19.9 33.4 46.3 29.3 51 27.5 28 32.7 18 37.9 49.8 50.4 28.4 28 23.2 39.6 11 11 12 50 14.4 39 32 27 19.3 31 37 27 28.8 12 41.2 53.4 29.1 32 53.3 32.6 28 51 28 28 27 30 35.5 serine_M+06 85 50.5 77 59 60.3 9 21 34.7 58 82 36.6 68 29.5 46.8 59 64 91 85.5 33.2 35.4 31.9 34 37 13 22.7 9.8 25 44 21 31.7 50 54 25 36 23 10 20 14.3 42 29 31.1 27 22.9 43.3 39.1 38 19.4 21 21 26.1 21 13 18 32.1 21.9 34.8 14.2 52.2 28.8 49 20 23 35 16.7 16 17.8 13 17 26 26.4 10.7 22 33 21.4 14.6 26.2 41 52.5 18.6 17 17 31.9 36 15 19 11 15 34.2 17 21 27 32.8 28.4 40.2 43.4 23 27.3 27 32.6 23.4 37.8 29 40.2 16 37.9 43.9 41.7 24 23 34.6 21.4 32.2 42.7 26 19.6 68.1 46 25 18 21.4 30.1 19.7 6 25 26.1 58 19 17.2 34.1 42 24.8 54 25 25 28.7 19 22 17 30.1 28.6 46 24.2 23.9 21.7 20.8 15 42.2 26.5 33 29 27 47.8 27 18.5 49 30.7 14.9 24 17 30.7 23 31.7 33.1 29.6 34.4 8 22 24 21.9 17.2 33 17.1 19.2 17.5 24.3 18 28 7 24.4 21 22 16 16.5 35 14 27.2 15.8 33.6 17 21 26.8 8 32 40.3 34.9 27 37 11 22.7 20 22 22.8 6 5 34 16 32 34.7 15 25 15.8 29.6 33.9 17 22.7 30.5 22 29.7 33.4 11.1 32.7 33.6 31 19.2 41 25.2 14.9 19.9 24 34 21 15 29 59 38.5 36 22 31.6 11 44.6 24 26 25.3 21 28 16.2 47 56.2 11 28.7 41.5 24 27.6 15.4 17.7 12 9 41.6 23.2 a-ketoglutarate _M+00 63608.7 77820.7 63444.7 77411 77413 58231 69632 73761 82756 99558.8 92619.2 93629.2 80235 70736.3 79529 81162 82457 84359.5 21 35 35 32 31 15 30 32.4 46 136 86.6 83.3 83 84.2 93.5 75.8 72.3 81.6 57.8 149.5 113.9 82.5 121.1 74.1 88 73 80.6 92.8 118.4 6879 2688 1323 533 504.2 373 334.6 339.7 77.8 257.8 169.4 144 147.7 156.5 173.7 218.2 189.6 186.2 182.2 176.2 5664 1086.3 1238.3 739 570 404 288.3 252.1 222 223 73 37 48.5 63 27 41.4 58.4 23 16 7 26.3 49 43.1 56.3 56.8 50 45 32.1 72.5 58 250 75.1 58.9 94 71.4 64.3 95.5 79.8 76 31 22.7 27 39 24 35.6 20 25.8 17.2 114 80 104.3 50 75 132 50 120 73 77.5 136 109.8 104 82.2 80 82.3 121.1 83.6 74.1 60.9 77 121.3 81 83 78.5 84.1 105.4 103 96 72.7 61 60.3 38.1 70.1 56 42.1 76.6 80 24 25 36.7 53 61 45.8 50 47 79 12 25.5 68 49.7 42.9 51.9 22 51 35.8 78 38.5 55.4 231.1 263.5 202.1 248.4 297 225.4 188 236.6 199 222 122.8 28.1 28 36 25.5 33 42 55.5 24.4 18 80.6 65 21 48.9 49 41.4 34 14 58.8 70 245 248.4 236.8 233.4 220.2 214 191.7 256 242.7 257 847 858 792 853.5 790.3 676 719 955 788.3 815.4 191.5 223 157.1 146 196.2 201.8 172 210.6 155 203.8 7816 7668.2 8740 8162 8086.5 9265.8 8730 9252 9524 9081.5 15337.3 14248.3 15547 15732 14719.4 15368 14098 14676 13743 15196 3519 3346 3811 3478.6 3374 3220.3 3265.1 3346 2774 3299.3 a-ketoglutarate _M+01 19165 23383.3 18959.3 23201 22986 17363 20792 21797.2 24553.9 29724 27807.5 27705.6 23953.8 20800.7 23449 23702.8 24382 24768.5 29.5 27.5 29 15 31 42 19.8 51 25 73.2 23.1 22.7 41 11 22.7 25 18 31.3 32 27.1 37 39.5 39.4 30.4 26 35 26 66 48 1950 797 380 157 154.3 122 91.5 86 15 85 61 45.1 32 45.5 44.8 58 38 90 52 1609 359 362 213.2 193 110.1 90 45.5 38 68 29 45 27 18.2 16.4 14 26 30 35 13.4 17 20 11 15.5 19 10 17 11 24 33.1 94.6 52.8 41.1 23.3 38.9 35 37.2 56.8 40.1 45 14 29.2 20 30.1 23.8 16.6 27.8 18.6 18.5 42.7 26 45.6 36 78 77 48.4 37 24.8 48.4 62 42.8 48.6 43.3 18 36 31.8 34.4 28 42 70 41.3 49 27.5 38 32.9 21 17.8 37 24.7 71 20 17.3 13 42 54.6 26 33 23.8 20 92 43 18.7 26 25 24 23 18 36.4 51.2 24 28 27 23 29 24 43 37 36 56 44 87.2 54 93 61.4 72 16.6 48.6 34.4 62.5 23 36.4 71 13 28 57 32 42.9 30.8 51 20 39.3 28 27 23 18.3 17 50 43 70.9 54.3 55.3 57.6 44 41 47.7 89 63.2 90 243.2 260 224 244 212 197 204 258.6 232 212 72.1 94.8 46.2 57.9 50.1 28 10 62.6 55.7 45 2200.7 2228 2480.3 2289.1 2293.1 2608 2487.3 2617.3 2700.2 2529 4372 4103.3 4519 4558 4234 4490.3 4011 4237 3985.6 4337 982 949 1066.7 1004.5 975 911.8 987.4 955.8 746.6 922.3 a-ketoglutarate _M+02 7463.3 9223.7 7436 9073 9034 6667.5 8164.6 8552.8 9710.2 11805 10958 10986.3 9465.4 8118.3 9320.3 9572.3 9597.9 9752.7 37.5 28.8 21.3 40.8 22 9 9 39.9 17.6 37.3 15 31.6 34.2 17.9 28.2 23 23 34 21.7 31.5 33 32 38 23 23 38 24 34 725.2 323.3 148.6 21 13.2 62 36.3 64 24.1 19 42.7 31.4 8 69 39.7 19.6 30 32 27.1 26.4 577 134.1 139.6 102 41 55.4 39.7 23.2 19.8 21.8 11.6 34 29 31.2 31 33.3 26 15.3 26 16.1 17 27 28 23 28 25 15.9 35 16 14 29.2 19.8 29 16 30.3 33.8 28.8 18 28 29.3 25 31 31 20.5 24 45.9 29 31.1 13 22.7 23 33.8 15.7 44 15.1 13 60 24.4 39.6 26.4 18.1 60.1 32 18 19 35.1 15.8 19.3 17 18 17.1 26 36.3 19.7 14.3 28.1 19 12 24 18 15.6 14.6 52 23 32 18 22 27 33 25.5 24 21 30.2 15.6 31 20.8 20 18 22.5 23.9 39.8 25 21.6 15 54.3 24.2 48 39.3 29.2 38.5 16.7 40 15.6 13 36.4 12 44 17.9 32 17 16.2 12 18 23 17 18 23.6 31 26.3 28 17.5 31.8 10 67 31 22 37.6 13 7 33 35 11.7 20.2 91 93.8 65.1 86.4 87 75.8 77 130.1 92.6 81.4 18.8 42 22.8 17 30 16 35 24 24 842 865.9 925.6 847 908 966 939 968 990.2 938.9 1660.6 1581.3 1720 1717.9 1589.7 1648.7 1522 1632 1553 1636 420.3 363 421 394 350 324 353 348.8 292.9 362 a-ketoglutarate _M+03 1444 1764.9 1435 1770 1717 1310.5 1587 1602 1833.5 2197.3 2079.7 2035.6 1710.5 1441.8 1754.6 1797 1822.6 1737 35.7 26.6 21.9 14 36 26 15.7 31 38 25 40.3 32.3 10.4 17.8 22.4 24.5 9 45.3 23.5 7 35 32.3 18.4 47.6 23.7 35.1 14.8 39.2 25 33 162.3 75.6 13 16 32.6 34 17 20.2 61 27 34 17 47 35.9 31 20.5 16 130 48.7 45 20.6 17.5 32 22.5 16.9 17.5 18.9 42.8 25.2 34.2 20 23 50.2 30 19 26.7 23 36 14 10.9 25.9 44.6 30.6 21.4 6 16 19.5 22.6 32.1 26 17.9 20 38 16 36.2 22 21 8.4 31.3 27 21.7 27.8 37 20.2 7.6 34 13.7 24.9 19 45.1 18.5 27 33.5 31 16 19 58 27 36 34 20 14.8 12.5 44 18.9 19 31.9 29 13 23 51 36.3 15 50 16.5 32 25.2 18 42.8 41.6 40 52.8 23.5 23.8 37 12 28 39.4 35 11 18 28.5 28 25 41 34 38 16.4 40.8 21 45.7 50 22.1 20.9 37.4 11 16.4 31.3 32 33.9 8 27.9 18 47.3 24.2 30 41 41.1 14.8 26 36.1 24.5 32 26.5 48.5 28.4 24 36 32 43 37 13.9 17 22 45 38 13.1 14.1 27 46.4 15.6 28.8 10 40.5 14 13.5 42 21 18 35.8 17 15.2 172 221 211 178.9 196.5 173 200.4 190.3 224 157.6 387 315.4 329.7 347 306.9 346.7 267 335 333 348 82.1 57.5 65.1 90.5 76.6 55.4 87 56.2 24.2 68 a-ketoglutarate _M+04 300.8 356.4 315 360.9 351.9 244.9 356.3 309.9 394 422.8 389 37 338.2 277 354 359 362 352.3 21.8 12.3 19 37.4 27.9 21 18 18.3 26.3 18.8 43.5 31.6 7 17 29 9.6 15.3 44.1 24 9 28 30 32.5 18 23.5 17.4 24 16.1 23 21.5 30.3 34 21 15.6 24 23.4 19 21 19 46.3 16.8 26 29 17.5 17 28 45 22.2 33 20 25 15.2 30.8 26.9 22.3 13.9 40 37.8 30.6 32 40.8 22 5 23 17 8 28.9 20 38.5 7 24 27.6 37 7 11.2 23 11 26.4 18 33.8 28 32 19.7 21 16.4 28 11 23 20.2 19.5 27.9 30.3 9.7 32.1 14.6 16 12 27.4 29 33 23 30.2 29.5 32 25.8 17 48.3 45 27 15.5 8 17 19 38.9 20.2 30 16.7 41 18.9 29 33.8 22.5 12.7 12 18 9 17 19 19 12 32.9 17 25.8 40.6 51.7 18 34 18 28.1 13.8 35.3 34.9 36 30 48 21 31 29.1 17.4 17 31.4 20.8 35.8 23.4 23 27.5 46 53 31 25.6 13 18 20.5 14.6 26 26.4 21 9 35.6 21 16.4 22 18 27 22 25.3 19.4 21.6 30 21.9 20.7 19.5 35.8 40.9 41 19 24 32 48.5 12 41 24 26 23.2 21 22 38 33 28.3 26 23 16 29.6 23 42.6 33 12.2 22.8 22 12.5 12.5 27 8 36 12.3 38.4 39 41.6 68.7 25.9 33.2 20 57.7 31.4 80.4 49.9 61 47.5 69.3 70.8 54 67.7 114.3 75.3 18 30 30.7 18.1 29.8 25.9 16.3 21 39 17.3 a-ketoglutarate _M+05 65.9 83.9 59.4 61 52.5 44.6 79.1 30.9 86 81.6 90.8 30 64.7 43 69.5 80.8 76.8 81.1 32 20.3 21.5 32 41 37.1 25.5 14.2 21 25 47.7 18 26 18 14.2 19.5 25.7 19.3 13.1 19 16.5 21.8 13 24 35.6 46 17 24.5 12.6 21.7 15.4 20 14.2 20 19.6 39 15.2 46.8 13.8 6 26.3 37 41 62 22 22.1 24 19.6 36 47.9 26.4 34.8 19.4 27.4 25.3 19.2 28 19.4 28.5 36 28 21 25.7 45 18 43 18.4 32.7 19 31 19 17.9 27.8 15 26.1 17.3 21.3 52 24 41.3 9 14.6 13.3 31 16.7 39.5 17.7 21.6 16.2 34 27.6 15.4 21.9 37 17.5 26.9 16 46 26.9 19.3 25 19 15.6 22 18.1 28 22.9 38.9 29.8 35.5 39 9 26.2 42 16.7 19 23 21.8 21.5 35 20.5 41.4 21.3 28.2 30 36.2 29 8 20.4 30 43.7 18.6 46 54.7 53 39.3 18.9 16.6 11.8 57.3 34 31 20.3 17.4 26 35 28 11 30 29.7 26 10 20.5 6.9 31.1 29.5 27.2 23.2 13 9.7 32 20.5 59 22.6 20 22.2 38 28 19.5 46.1 17 25.7 21.7 15 23 29.5 13.4 20.9 9 20.4 33.1 45 29.4 20.9 23 57.2 10.4 19 47 21.6 25.4 24 17 43.8 16 37 29 22 45 14.6 29 23 28.3 9.7 17 16.1 23 15 19.8 12.4 14 22 16 30 42 20 31.8 17 13.1 16.1 51.6 23.7 41.3 25.5 12 56 19.6 20.7 51.7 54.1 26.1 20 14 24 23.5 18.7 11 24 33.7 20.1 a-ketoglutarate _M+06 34 41 30 39.6 24 18.5 62 23 28.7 58 38.3 26.2 25.5 26.2 16.3 29.7 13.9 24.6 16.6 20 16 27 19.3 13.5 20.9 36 27.2 30.2 29.3 14 18 19 19 25.6 22 22.8 30.6 30 21 29 10.3 43 29 34 18 18.4 33.1 24.7 16.8 37.2 20 49.7 11 33.4 20.6 36 31.5 52.3 37.8 43.9 28.2 15 29 20 34.9 23 25 22 14.8 29.7 21.9 18 33 16 15.1 37.9 10 16.3 42 41 22 34.9 36 6.5 25 13.3 23.8 23 15.2 45.2 17 19.4 23.6 41 30.8 19 28 26.3 28.7 37.2 17 17.6 23 36 13 28.1 25.6 19.9 34.8 24 6 23 26.1 25.6 19.1 26 19 42.8 53.8 13 28 20.1 14.5 21 42 21.5 29.6 24 29.1 17.2 9 21 34.4 14 36.5 13.6 37.1 10.3 27 31.1 20.4 23.4 27.4 32 47 11.9 47 26.5 32 48.1 28.2 22 17.7 18.2 27 36.5 14.9 25.5 33 20 19 14 23.1 24 35.5 35.1 33.5 25 36.6 15 19 32.5 24 14.3 44 27.5 20 28 23 31.7 30 25.2 22 33.8 24.8 18.7 21 21 17 20.3 47.6 16 53.9 16.9 18.5 10.3 28.6 18 20.3 30.8 14.8 30 22.5 39.8 31 14 28.9 36 17 17.7 22 26 12 30.3 16 26 20.2 17.3 34 32 20.9 34 29.7 27 28 27 13.9 17 25.8 36.4 16 26 26 23 29.7 17 16.7 16.2 42 14 26.7 13.4 17 37 16 26 24.5 44 38.7 16.6 a-ketoglutarate _M+07 13.3 22 21 36.4 15 26 20.7 30.8 41.8 29.5 34 20.9 38 15 33 22 27 31.5 28.8 17 24 38 26 17 16.8 49 36 20.3 25 32.5 15.2 20.1 14 21 20.9 37 33 19 37.1 10 30.6 16 21.5 18.8 35 17 21 31.9 16 26 12 20 35.2 50 15 20 30.6 39.6 38.7 18 15.1 16.2 7 16 27.8 25 25.9 17 22 21 31.6 31.8 35.6 25 21 64 12 22 19.7 23 27.6 16.5 34.6 19.6 42 31 12.7 19 11 22 18.3 13 41.5 39.3 12.2 32 24.9 22.5 22 19.2 27 24 23 19 12 17.2 23 15.7 18 23 24.3 18 36.8 12 24 11 34.4 35 19 21 19.3 38 39.3 34.3 28.6 25.9 22 14.8 18.9 27.8 23 10 31.7 22 32 11 23 25 26 27.5 31 21.2 18.8 26 22 29.1 9 55.8 27.8 34.3 19.2 43 48.8 16.9 29.5 34.5 36.3 10 38 22.9 29 29.4 28.1 16.9 47 25 36 25.2 34 18 25 43 24 29.6 34 42.3 32 19.9 24.5 15.4 20.4 24 32 26.7 20.4 17.3 13.7 21 17.3 29.5 18 16.5 51.3 32.3 15 10 14.7 16 27.5 19 9 24 44 13.3 42 47 18.4 24.7 22.3 15 31.3 19 21 29.9 21.9 10 10 28 39 21.7 15 19 25.2 16 34 20 31 9 39 30.5 16 39 26.2 24.1 27 39 25 21.4 35 41 23 15 25 10 21.1 38.7 32.8 39.4 40 21.6 20.4 13.3 37.1 28.6 36.1 40 34.2 a-ketoglutarate _M+08 13.1 19.4 20.5 7 15.1 24 39 58 46 47.4 13 29 36.8 51.5 21 31 26.3 18.6 23.4 31 43.5 35 32 43.6 21.5 26 41.9 23.4 11 13 14.6 29 13.6 11.4 34.4 27 22 19.6 29.5 30.2 24 17.4 27.3 24.4 19 19 30 20.3 16.2 34 37 25.8 21.8 6 18 32.8 19 23 14 22 14.5 18 45.3 7 18.4 44.2 32 18 32 25 15.6 18 21.6 19.8 50.3 57 29.7 22.5 25 36.9 24 16 29 25.1 30 36.9 24 18 16.7 19 17.5 20.9 773 295 278 257.7 340.3 253.6 264 280 261.3 231.2 136.6 17 36 23.3 12 59.7 37 38.4 29 13 30.8 16 28 26.9 25.9 30 29 28.4 26.9 46.3 18.6 31 23 21 39.4 12 24.4 17 22.3 9 28.2 19.7 17 18.1 10 12.4 33 19 34.5 25.8 43 11 19 23.9 39 19 32.6 36 43 33.5 34 33.5 33 22.7 19 38.1 51.1 32 26.4 26 29.1 25 9 24 21 18 39 20.3 10 58 10 23 26 18.7 22 30 29 20 14.6 34.6 33.5 33.5 27 20.4 23 47.6 33 29 17 19.4 27 39 17 18.2 22.3 15.3 36.4 38 19.8 14.5 24.3 36 18.1 16 23.4 21 21.5 38.8 34 38.6 49.8 29 30 29 24.6 30 25.3 17.1 27.8 39.7 24.6 16.9 28.6 32.6 41 11.3 43 20 11 16.1 26 10 23 29 22.7 10.2 15 51 11 26 16 17 24 15.9 21 32 42.3 23 23 23.2 57 21 24 18 18.3 20.8 12 threonine_M+00 14473 17940.8 15031.7 19708.3 21571 17361.3 12717 10680.9 11799.4 15371.5 15328 16560 13876.7 15278 16323 18163.4 18102 18603 4708.3 5795 6166.7 5931.9 5668 6068.3 5879.3 5600.3 5809.7 5987 7802 8010.3 7883 8168.7 7943 8416 8074 8491.3 7375.3 7290.3 9147.3 8575.3 6735.8 8049.3 7703 9083.3 7601.8 7703 8052 8630 11981 13387.3 11885.2 12553 12050 12303 11905.3 11861 3601 11794 9621.8 9267.7 9167.4 10242 10459 11302 11142 11891 11653.5 11037 8665.7 4770.3 7879 8260 8783.3 8676 7836 7306 7062.6 6743 7058.7 7601 7387 7704.3 6737.9 6428.7 6561.3 6776 6540 6462 3944 3786.4 3711.5 3769 3804.5 3769.3 3840.2 3694 3827 4056 3936.3 4083.7 4299.5 4186 5016.5 4170 3880 4318.2 4121 4062 2788.7 2963 3049.3 2962.2 2915.1 3106.3 2997.9 3110 3278 3244.3 1954 1885 1994.7 2005.7 1906 1801 1964.7 2091 1996.5 2096.5 2123.3 2134.4 2138.5 2264 2225.4 2204 2238 2393 2253.1 2303 2419 2427.6 2442.7 2289.9 2450.2 2325.3 2493 2475.5 2426 2256.1 6951.3 6579 6838 6513 7156 6275 6761 6252 6769 6821 9711 8557 8688.3 9068 7980.3 8203 8319.4 8290.3 8472.3 8310 9169 9452.3 9412.3 10356 8913 9262 9716.5 9829 9892.5 10823.3 7434.9 6600.5 6867 6499.5 6763 6353 6722.7 6615.2 7240 6857 6059 6000 6135 6120 6311.5 5915 6289 6321.3 6526 6472 5695.3 5594.6 5672.7 5918 5638.9 5637 5806 5634 5970.3 5752 6948 6437 7113 6846 7000.3 6697 5951 6883 6887 6813.3 5222 5341.4 4604.3 5335.3 5004.3 3940.2 4282.5 5686 4750 5062.3 6314.3 5971 6246.5 5735 6351 6166 6147.2 6888.6 6150.3 6821 97.5 120 93.4 108 98.5 137 76.1 159.2 150.2 106.6 139 126.9 106 98.6 122.3 142.9 121 124 135.8 131 277.5 260 311 302.6 285 223.8 293 231.3 236 278.9 threonine_M+01 8167.3 9991.3 8343 10857 11961 9645 6863 5679.5 6475 8439.7 8374.3 8700 7246 7774.7 8500 9511 9322 9557.3 2978 3394.8 3531.4 3457 3351.2 3548 3369 3274 3373.4 3456 4243 4532 4337 4406 4426.5 4577.6 4372 4619.3 4115.7 4042 4967 4686.8 3640.5 4425.5 4168.2 4996.7 4131 4214 4438.3 4552.7 6581.3 7472.5 6618.3 7009 6742.6 6763.2 6729 6537 1951 6564 5211.3 5011 5068 5570.8 5787.3 6243.9 6092 6659.9 6412.3 6137.3 4605.5 2459.9 4220.5 4390 4726.6 4716 4270.8 3946 3897 3598 3793 4095.4 4021.8 4228.6 3719 3500.7 3661.7 3718 3577 3553.4 2182 2148.8 2036 2118 2134.7 2076.4 2130 2086 2126.5 2316.7 2272 2385 2532 2448.3 2890 2382.3 2243.8 2461 2395.5 2388.3 1582.1 1692 1728.3 1662 1663.3 1723 1779 1748 1777.1 1823.2 1060.4 1007.9 1096.8 1114.3 1004.9 1017.3 1109.5 1086.8 1048.4 1117 1163.3 1187 1096.9 1231 1209 1181.6 1207.7 1259.7 1252 1224 1299 1321 1338.8 1222.3 1298 1241 1354.3 1334.2 1356.4 1287 3650 3387.3 3583 3405 3749 3309 3523 3218 3473 3483 5179.5 4595 4754.4 5001 4354.3 4483.4 4474.2 4573 4685 4535 4770.3 4976.4 4842 5545.3 4648.5 4814 5090.3 5098.5 5171 5610.6 3990 3608 3693 3567.8 3634.3 3501 3688 3692 3969 3772.1 3278 3147 3246.5 3286 3405.5 3174 3380.5 3356 3407.7 3410 3001 3021 3027.6 3238 2970 3001 3073.7 2915.8 3143 3084 3588.5 3318.8 3729 3501.7 3657.7 3420.3 2999 3503.4 3524 3446 2616 2696 2341 2661.2 2535 1980 2120 2929.8 2485 2605 3284.1 3028 3124.3 2959.8 3280 3143 3154.8 3531 3120.8 3486.8 27 72 40.2 87.9 58.2 63.5 25.4 25 66.7 48.1 75.6 86.6 66 88.1 82.2 62 92.4 85.8 68.3 44 123 134.4 151.7 129 144.9 125.9 124.6 120 131.5 141 threonine_M+02 3413.4 4166.2 3518.3 4594 5031 4154 2871 2365.3 2708 3462.5 3491.1 3596.6 2997 3187.8 3599 3979 3926 3940 1261 1442 1507.3 1468.7 1389 1554 1422.8 1307.2 1403.6 1452 1757.7 1832.5 1847.1 1901 1796 1916 1844 1993 1671 1683.3 2052 1998 1533.3 1817.7 1703.8 2061.3 1763 1801.7 1838.7 1880.3 2741.4 3130 2771 2919 2763 2788.7 2787 2813 861 2757.8 2177 2067 2110 2430 2366.9 2603.5 2592 2813 2713 2527.1 1919.6 1067.1 1785.3 1877 1989.3 1936 1747.4 1672 1628 1525 1583.8 1713.5 1678 1800.3 1551.1 1430 1525.6 1543 1440.4 1508.9 932 894.4 835 922 925.4 863.6 920 882 935 921 1011.1 1000 1012.9 1042 1209.3 1054 938 1035.1 1024 1017 660 712.4 758.5 708.3 702.8 776 785 732 777.8 808 462.5 454.7 510 500.8 412 446.5 434 463.7 426 467.7 492 478 486 564 539.9 522 511 543.4 562.8 502.7 570 562.4 553.7 559.7 541.8 547.5 609 544.6 548 550.6 1552.3 1416.3 1499.6 1434 1508.8 1365.4 1463.3 1317 1435 1425.7 2211 1871 1957 2121 1747.3 1908 1857.9 1888 1960 1839 2026 2046 2048 2291 1975.7 2001 2152 2138 2168.3 2306.9 1711 1499 1552 1482 1593 1484 1542 1528 1641 1560 1383.8 1337 1354.3 1375 1434.8 1310 1417.3 1424.5 1451 1392.6 1274.8 1250.9 1276 1325 1250 1260.1 1290.3 1214.5 1311 1300 1522.7 1430 1520 1489 1505.7 1422.7 1246 1429 1485.8 1451 1116 1122 989 1111.6 1087.3 850 934 1245 1024 1106 1407.9 1227.6 1362 1244.6 1362.5 1354 1310.1 1438.5 1307 1441.2 49 30 15.5 22 72 54 27.7 65.4 46.9 26.7 16.9 50 37.2 23 36.2 64.7 36.3 32 19.9 26 73.1 64 75 76.6 72.6 10 63.5 62.3 65 43 threonine_M+03 1018.1 1202 1067 1349 1478 1242.2 827 682.2 825.5 1022 1013.2 1030 881.8 919.3 1027 1168 1102 1109 406 477.2 499 418 454 442 460.6 407.8 419 457.9 515 592.3 563 580.6 550.3 583.8 595 625.7 463.7 528.8 603 581 476 581 515 641.2 531.5 574.1 540 571.8 834.5 948 825 831.4 858 873.8 819.3 841 269 873.7 655 610 648 722.3 753 780 801 867.9 827.8 764.9 575 300.2 523.8 562.3 618 584.5 545 502.1 527.6 460 505 545.2 541 531 460 458 480.5 493 428 466 334 309 289 294 278.1 256.8 275 281.4 312.7 308 324.1 313.4 338.1 351 396 326 272.8 337 314 316 209.5 254.8 233 225 238 227.5 247.5 241.6 210 258 143.3 131.5 140 153.8 122 147.9 128 162 142.6 150.6 165.4 195.1 152.9 155.7 142.6 144.5 155.9 180.6 158 150.7 168.9 175.2 161.4 174.4 173.7 214.4 189 145.1 187 172 450.5 453 469 416 464 406.8 441.4 404.8 403.1 407.2 636.4 527.1 595.1 630 543.3 600 545 584 598.3 552 596 615 635.1 709 617 581.8 637 645 619.4 692.1 510 469.6 477.6 450.5 504.8 452.4 456 459 448.8 509.4 420 392 415.7 397.3 451.6 391.9 398.6 383 466.1 425 402 386.5 391.6 429.8 346 361.5 417 382.3 410.6 374 456 415 501 437.6 470 434 375 428 424 450 339 357.4 300 389 317 230.6 279.8 373 319 342 437.2 373.4 405.6 365.7 435.4 422.6 360 419.1 378.3 397 27.5 19 18.6 38.2 23 9 21 28 19.7 28.7 21 4 30 41.2 38 26.5 31 25.5 35 40 15 22.8 47.5 34 39.4 37.3 17 23 31.4 threonine_M+04 280 305.8 274 313.9 416 328 201 176.1 220.4 55.1 276.6 282.2 180 238.4 280 280 248 271 132.8 131 172 85.8 145.1 116.2 104 80.2 123 118 88.8 109 154.9 172 138 160.3 159.9 164.3 119.9 138 163 164 137 202 142.4 163.5 136 132 176 145.5 241 272.8 236 232 220 242.1 233 261.8 67 222.7 157 180.4 180.9 182.9 196.2 209.6 225 239.8 231 191.3 108 90.7 125.9 160 123.6 166 113 145.1 142 111.9 137 156 160.6 158.6 111.9 104 136.2 122 100.7 144.8 106 81.1 93 67.8 81.5 58 50.1 71.9 79.3 78.9 107.1 123.5 97.3 87.5 82 97.5 50 103 112.6 71.6 61 58.5 47 44 59.3 87.9 79 53.1 43.4 54 34.6 45 51.2 90.2 19 20 40.1 29 52.5 66.8 63.4 59.4 29.5 71.6 49 55.9 47.7 25 59.8 63.5 67.3 35.4 54 60 34.3 63.5 68 46 58 124 134.9 130 88.7 116 113 105.6 127 127 62.2 155.7 164 136.6 174 132 165.2 152.5 150 145 116.9 153.2 184 186.5 153 173 159 159.6 176 148.3 163.1 142.8 82.4 122.2 145 133.2 136.5 136 99.5 127.4 119 140.8 95.1 113.5 100 127.4 66.3 114 116.7 107.5 106 78 91.8 80.5 131 62.1 106.6 119.7 77.7 62 112.7 130 121 123.5 99.6 101.5 80.1 111.1 73 128.7 94 93.9 72 86.6 102 105.3 71.9 89 119 74 106 128.7 114.7 120 102 107 103.5 99.9 118 54.1 138.4 15.1 34 26 26.3 40.2 32.8 46 35.7 38.8 21 41 24 23.8 37.1 20 19.7 29.7 15.1 48 25.9 26.6 21 19.5 13 44 18.8 25.5 33 9.3 threonine_M+05 88.3 77.4 85.6 119 111.5 76 47 53.3 94.4 24 107 24 77 77 84.1 114 109 78.6 42 30 68 23.7 36.1 28.9 45 25 13 61.1 26.7 63 61 61.3 41.9 65 50.4 108.3 52.9 60.7 49.3 49 40 53 49.4 56.4 44.3 77 47 64.8 74 98.3 74.4 30.2 86.1 98.2 51 106.7 22 97.1 68.9 60 48 80 69.9 79.6 93 97.6 73.9 61.5 32.3 7 49.7 37.2 79.8 59.2 14 36.7 21.2 26 27 48 36.3 45.5 50 50.1 53.2 73 26.6 45.2 69.7 40.8 54 38.5 28 15.7 43.7 55.4 26 31.7 44.6 43 27.5 18 53.5 24.7 42.7 47.5 24.5 34.4 42 21 26.5 30 39 23 24 21 34.9 16 19.5 28 52.2 12.4 31.4 20.4 40 29 32.7 44.1 34 22.2 22 36.6 60 23.6 36.5 42.7 22.7 30.8 26 11.9 20 20.1 40 39 33 28.3 28 61.5 79 59.1 19.9 61 59 33.4 48.1 46 26 63 46.9 71.4 73 58 102.8 56 70 62.4 33.2 45.2 54 57.3 97 51.3 61.4 18 74.2 62.3 40 57 51.4 50 36.8 17.5 68.9 51 32.2 41.9 65 72.3 5 14 48.8 43 25.7 35 55 56.1 57.3 45.7 59 57 60.6 32.5 42.5 21.8 20 56.4 38 85 56 66.6 29 72 11 40 11 44 27.3 23.5 46.4 66 52 34 28 34 75.6 23 57 72 31 51.2 49.1 53 33 18 60.1 49.4 60.8 14 18 14 53 38 14.3 31 27.7 25.6 15.1 40 43 14 40.8 30.2 28 39 22.4 18 40 5 36 30 46 28 61 16 18.1 17 19.1 threonine_M+06 34.7 25.7 65 34 57 43.6 9 27 42 40.2 30 39.3 12 21.2 42.6 25 29 31 29.8 50.6 43.3 22.7 34 14.1 22.7 28 20.1 35 17.5 30 32.1 32.7 41 9 38.5 20 28.8 14 54.6 30 32.2 42 20 25.3 19.2 37 38.8 37 40 34.8 25 49.7 48.4 39 12.5 38.9 50 18 11 51 21.4 47 31.7 36.4 20.9 23.9 20 25 29 13.6 27.5 39 36 27 29.2 36.4 26.1 16 18.6 21 17 17.9 12 13.1 50.8 50.1 28 21 26 25 18.8 19 34 49.7 13.5 19 23 27.4 36.6 16.1 13.8 23.1 15.6 31 45 7 18 20.7 20.8 25.6 24 31 26.5 18 23 64.9 13 26 22 16 25.2 13 13.4 37 32 36.3 22.7 17 37 41 12.6 16 24 26 16.9 18 16.6 17 16.3 24.2 34 18 34.9 18.9 42.9 22 25.3 17 41.4 23 18.7 25.9 53 24 34.4 43 61.1 29.3 20 34.3 23.4 21 46 42.5 19.7 58 35 81.9 20.9 34 27.2 10.5 28.2 30.6 34.7 35.9 27.8 9 51 22.5 68.3 17.8 38 38.4 30 14.2 29.7 57.5 16.3 26 21 30.4 35 36.6 13 16 39.2 10 32.9 28.4 36 50.2 25 26.1 22 9.8 29 29 28 31.5 24 15 27 32 27 54.4 33 19 5 16 27 21 20.4 15 20.3 46.1 20 34 22 27 32.6 29.7 29 23.9 12 24.3 17.8 40 20.5 24.4 22 25.4 17 12 43 20.2 14 15 26 8 12 27.5 7 28 16.7 threonine_M+07 28 25 30 21.9 33.7 52 18 22.6 34.3 19.9 22 17 15.5 30.2 30 34 29.2 13 35 11.6 19.2 46 13.8 24.3 41.5 16 28 33 22 17 36 30.4 9.7 20 14 14.2 20.4 17.8 24 18.6 27.1 25 26.9 18 26 24 20 36.4 22 14 46 18.6 29 66 25 26.4 22.8 15.1 12 51.5 43 16 42 18.7 12 34 31 19.5 34 53.8 17.3 35 18 22.9 33.8 12 20 12.1 20.2 24.1 20 29 35.7 35.4 34.2 48.7 34.3 31.1 31 27.3 38 35 24.4 20 40.2 37 36.6 40 22 19.2 14.8 31 9 23 23 33 35.2 28 9.7 29 31.1 29.1 22 18 29 13.1 20.7 27.4 48.1 10 17 20 28.8 27 26.8 12 20 22.7 35 14 17.6 16 16 25.7 16.6 19 22 14 27.8 7 29.4 23.1 27 37.3 31 19.9 28 17 23 27 56.5 24.1 63 54.5 21 22 12.1 41 13 24 49 12 29 16.6 26.6 28.3 41.9 33.2 34.1 38.3 25.9 17 34.8 21.6 41 29.1 18 30 11.9 35.7 25 9 45 16 19 13 31 13.8 15 11 22 21 27.1 14.8 22 56.2 38.5 32.8 30.8 20.8 13.1 19.2 27 33.3 15 23.9 32 25 23.9 25.1 9 19 12 52 17.1 24 17.4 11.2 36 23.2 25 14.5 41.8 23 12 30 17 35 18.8 26 11 31 19 25 36.5 28.9 25 17 25 39.6 29.9 17 6 21.1 18 44 20 29.6 7 37.6 15 33.5 25 13.7 23.9 16 16 28 28.7 7 28.5 phenylalanine_M+00 34299 40629 34278.7 40510.7 40820 30349 33469.3 38662 41967 49647 46674.6 48150 38891 40854.7 44657 46071.5 47241.3 47900.3 4803 6259.8 6821.3 6678 6484.5 6650.3 6494.7 6056.4 6498 6515 7939 8186 8096 8287.7 8063 8569 8274.3 8570 7327 7333.3 8794.3 8125 6452.4 7725.6 7538.3 8840 7428 7710.7 7796.4 8244 13332.5 13892 12146.5 12535 11875.3 11994 11798 11445 3513 11997.4 10026 9843.3 9834.3 10851.7 11069.3 11777.3 11468 12182.3 11838.3 11352.3 10694.5 5154 8738 9164 9833 9260 8368.7 7975 7418.8 7160 8052.3 8683 8410 8833.7 7727 7277 7589 7978 7641 7402.7 6694.1 6643 6435 6562.3 6781 6664.5 6845.8 6448 6810.3 7031.7 8019 8577.3 9071.8 8728.7 10079.7 8578.7 8086.7 9022.3 8613 8477 4832 5130 5315 5298 5178 5452 5629 6058.7 6319.3 6170.3 7327 7238 7568.3 7411 7268 7035 7416 7681 7461.3 8007 8345.2 8491.3 8676.7 8887.7 8715 8676 8784 9121 8767 8880.7 7941.7 8159.5 7953 7587 8155.8 7356.3 7818 8067.5 8058.3 7467 12012 11367 11372 11354.8 12063 10637.7 11302.7 10381 11642.3 11542.3 14583.3 13057.2 13149 13563 12308 12229 12509.3 12808 12785 12470 13865 14361 14548 15885.3 13400 14196.3 14841 14683.7 14916 16345.3 14330 12979 13178 13003 12815.7 11965 12524.5 12753 13367.3 12885.7 8636 8607 8896 8735.3 9022 8676.3 9288 8980 9127 9184 9594 9487 9623.4 9975.7 9517 9859 9788 9353 9852 9663.2 12814.8 12345 13359.5 12674 13498 12562 11237 13019 13096 12623 10360 10267.3 8924.5 10521 9584 7542 8250 11255.5 9355 9656 11422 10987.7 11504 10642 11942.7 11541 11464.3 12539 11222 12358 12560 12463 14129.3 13462.8 13609 15143.7 14151 15255 15741 15540 12558 11707.3 12790.5 12982 12315.8 12903 11633 12270 11707 13031 13452 13391 14508 13298.7 12612.2 12234 12452.7 12916 10733 12740 phenylalanine_M+01 11619 13892 11600.7 13673.3 13762 10308 11302.5 12875 14172 16730.7 15850 16340 13232 13756 15150 15480 15890 16062.3 1718 2191.2 2356 2329.8 2285 2344 2210.7 2169 2226.8 2307 2571.3 2723.8 2686 2758.4 2607 2906.8 2744 2806 2404 2461.3 2881.3 2692 2173 2551.3 2483.7 2928.3 2417.7 2576.3 2559 2699.6 4474 4608.8 4018.8 4092 4044.7 4113.9 4003.9 3890.9 1159 3942.3 3313 3196.8 3209.3 3619.7 3678 3909.4 3760 4103 3938.7 3741 3564 1668 2820.5 3028.3 3186 3044 2760 2604 2440.3 2358 2679 2918 2746.8 2951 2577 2417 2496 2548 2531 2487 2165 2237 2142 2202 2226 2197.2 2220.3 2170.6 2225 2377 2802 2883 3037.4 2983 3438 2983.5 2743.5 3099 3004.5 3001.3 1672.6 1813 1828 1766.3 1800 1878.5 1932.3 2005 2134 2062.1 2322.6 2336 2454 2417.7 2365 2203.1 2454.3 2483.6 2433 2587 2635.3 2731 2760 2884.7 2807 2813 2798 2983 2854 2942 2530.3 2672 2605 2521 2614.3 2392.5 2520 2685.8 2643.7 2429.3 3951 3629 3621 3665.3 3935 3415.7 3734.4 3361.5 3797 3765.7 4840 4329 4433 4489.1 3955 4053.9 4217.8 4320 4304.9 4110.2 4562 4755 4843.7 5379.7 4420 4646 4946 4906 4897.3 5415 4763 4329.7 4370 4313 4307.5 4072.3 4277.8 4263 4522.3 4358.3 2798 2859 2844.3 2851 3029 2802 3109 2954 3045.3 3000 3151 3043.7 3161.3 3348 3052.2 3241 3204 3071 3223.2 3153 4217 4026 4424 4125.8 4503.3 4157.5 3648.4 4277.5 4260 4135 3376 3364.5 2878.5 3372 3035 2450.9 2676.7 3627.7 3037.3 3096.4 3753 3579 3771 3459 3845 3767 3744 4090.3 3563 4068.7 4137 4087 4711.3 4426 4363 4987 4673 5064.5 5145 5057.9 4235.7 3862 4262 4366.5 4028.5 4240 3793.3 4018 3891.3 4281 4406 4397.3 4872 4367 4085 3978 4019 4217 3445.7 4190 phenylalanine_M+02 4234.3 5113 4150.3 4947 4954.4 3634.8 4063.8 4661.8 5139 6124 5770 5888.7 4795 4951.8 5485 5627 5724 5764 607.9 830.6 822.8 868 830 824.6 802.3 807.2 841.7 812.4 911.4 959.7 928.7 1028.7 953 1030.8 993 1035 861 926 1010 930.2 758.2 938.5 879 1068 876.7 929 926.9 949.3 1616 1660 1405.3 1468.7 1470 1487 1439.5 1373 435 1406.3 1166.5 1108.4 1136 1308.6 1339.5 1477.7 1350 1452 1397 1357 1275.3 589.5 1027 1064 1172.5 1063 1017 963 902 844 965.2 1028 964.4 1068.3 903.7 839 903.8 929.2 890 892.8 808 789.5 774 755.9 785 814.2 846 781.8 848 850.4 973.8 1026 1081.3 1124 1194.7 1079.3 1008 1068 1145 1054 620.5 626.7 659.1 669.5 678.9 666 700.9 711.7 824 753.9 843.7 834 900 880 826.3 792.7 896 887.3 885 916 990 964 947 1025 1011.7 1006 1010 1043 1040 1085 935 1022 925 914 951.3 803.5 908 959 939.5 880 1404.8 1329.4 1259.6 1275 1394.4 1232 1292.3 1216.7 1361.3 1330 1681.4 1568.2 1573 1568 1431 1451.1 1504.4 1541 1552 1461.3 1620.4 1652 1692 1934 1561 1585.8 1731 1763 1745 1895.8 1692 1511.5 1541.5 1552.5 1473.7 1447.6 1477 1594.7 1597.3 1507 968.2 1023 1009 1004.8 1091 987.5 1130.9 1060.7 1099.5 1058.6 1098 1117.6 1170.9 1195 1108 1170 1194 1109 1196 1114 1460 1469.5 1529.3 1437 1527 1450 1333 1507 1528.8 1462.3 1166.4 1194 1016.1 1220 1093 866.1 939 1287.9 1098.8 1101 1339 1268 1339 1244 1358.3 1322.2 1325 1451 1321.1 1423.1 1467 1448 1627.5 1601 1559 1739.4 1682 1823 1798 1770 1528.9 1363.9 1477.3 1558.7 1485.6 1499.8 1349 1398 1384 1544 1545.7 1580 1672 1549 1424.4 1453.6 1473 1480 1208 1484 phenylalanine_M+03 872.8 1071 874.9 1038.7 1020.4 768.6 899 947.8 1069 1218.7 1165 1199.7 1018.6 988.3 1142 1141.5 1194 1128 146 192 242 189 189.2 191.9 176 196 201.3 176 198.8 196.3 222 221 211.2 239.5 181.5 223.8 184.6 191 185 226 148.1 176 207 265.1 217 256 244.5 219 347.8 373 281 330.4 291.7 293.2 336 326.8 79.4 341 253 244 229.1 295 317.1 356.9 317 298.6 286.9 312.7 285 100 219.1 264.2 276.4 221 230.4 228 169 193.9 227.1 225 237.4 246 195.9 209 173.5 207.8 195.5 224 155.9 202 174 182.3 192.1 173.7 171 163.4 199.9 190.3 201 250.1 232.2 256.9 274.9 259.5 230.5 256.6 272.7 236.2 146.3 124.6 143 170 153 185.4 192.9 177.5 207 178.2 186 162 173.4 177.5 174.1 177 195 192.8 224.4 216 240.6 172 225.8 215 211 193.5 225 240 254 268 238 229.8 204 224.9 215 158.7 171 242.8 187.8 202 307.8 312.6 241.6 310 316 258 303 259 301.3 271 386 324.2 351 367.6 318 327 316 348.8 347.5 323 361.5 313.5 344 400.8 346.4 329.3 382.6 338.2 395.1 402.6 353 340.7 318.9 306 339 313.3 335 362.7 382.4 321.6 219 203 245 199 233.7 209.2 252.3 233 258.5 216 233 212.8 244 272 218.1 267.6 239 220 274.7 239 308.6 347.3 332.8 278 356 310.3 296 307.2 339 340.5 228.7 280.2 223 249.2 232.8 181 167 271.8 266 250 294 228.6 306.9 262.7 262.5 265.8 333.8 336 254 324.6 315.2 339.5 385 369.7 326 372 413.6 367 411 427 341 328.9 343 382 385.8 287 318 299 317.6 330.9 339.7 381 406 332.2 342.6 314 348.3 329 291.4 347 phenylalanine_M+04 115 207.7 171.3 193 185.8 130 208.1 201.1 197.4 83 45.6 47 193 184.9 255.8 213 243.7 196.6 30 48.8 33.4 41 41.3 28.5 30.7 11 14 42 62 29 71 70 74 11 56.7 63 38 61 55 31.4 82 42.7 81.6 25 73 46 41.4 124 125.3 96 94 68 59.1 131 88.7 20 56.8 54 36.2 72 80 71 151 34 63 70.3 59 19 25 63.4 34.9 31.3 22.6 53.5 30.5 64.9 61.6 39 67.1 52.4 71.3 46.7 32.4 59.9 31 33.9 43 17 58.9 58 35 22 52 27 40.1 38.4 25 74.3 70 74.5 19.2 70 81 20 33.8 102 91 31.9 38.5 22 38.6 77 22.7 39 51 58.6 15 24.8 22.5 32 25 25.1 26.5 22 42 24.6 33.9 57.2 27.5 30.3 28 58 51 60 65.4 22 42.2 44.5 51 25 70.5 35.4 24 23 43.8 45 37 121 105 49.3 28 86 78 99 116 120 72 30.3 93 67.8 38.4 13.5 92 57 14 108 118 72 19 88.2 107 136 71 40 43.1 100 116 133 63.3 48.9 66 108 105 83.1 76 83.8 53 21 26.2 78 62 23 32.9 27 82 80.1 46 41.9 20 39 80.6 18.3 64 21.7 71.9 16 69.1 51.4 117 40 102 77.8 82 40.6 107 46 25 51.3 38 33.7 77.1 34 81.8 54.4 50 108.8 17.1 86.6 39.7 54.8 29.2 93.9 77 27 41.8 86.5 84.2 94.1 124 105 112.3 86.6 27 103.8 133 112 117.8 111 119 87.5 98 132 106 64 130 118 54.3 94.9 83 83 41 84 88 26.7 34 phenylalanine_M+05 27 60.6 34 27 58 77 63 52.9 28 66.4 55.3 31.4 57 30.5 45 17.1 61.5 27 21.5 34 30 25.1 54.8 31 56.1 42.3 25.7 22 10.5 28.4 16.2 27.8 56 20.2 30 22 15.5 49.4 50 29 17.8 44.1 34 18 42 31.6 22.8 55.4 48 67.6 25.3 33 26 44.7 85.9 55 26.2 31.2 23.8 69 40.1 63 55.2 30.2 30.6 60 29.4 21 11 53 29.4 40 25 47 38.2 31.7 21 22 30.7 45 30 13 36 56 20 30 19 33 15 26.9 19.8 16.1 19.4 41 55 41.8 27 61.2 28 57.5 57 72 52 31.6 25 21.6 34 46.3 35 33.4 33 28.2 28.2 37.5 19.6 26 48 30 22 20.1 17.3 20.4 13 25.4 39.5 42.7 58 41 32.4 23.9 75 49 45.7 23 91 36.7 26 20.6 19 32 30.1 65 30.9 27 33.8 31 79 34.6 64.6 31.5 30.6 23 22 47.8 55.5 26 22 28.9 45 38.4 38 35.8 113 21 68.1 33 57 30.1 43.8 39 20.6 72 30.5 29 28.8 69.9 44.3 57 46 30 25.1 38 21.7 41.4 25 32 28.4 13 30.9 47 10.6 27 48.9 30 12.7 37.1 35 21 45.3 17 33.5 27.6 30.2 26.1 72 20 76.3 17.5 37.9 28 42 32 43.2 41 16.6 36.5 33 98 61 47.4 55 40.8 13 82 54 18.8 31.4 40 24 22.7 58.2 62.6 66 60 68 67 15 60.1 28 18 48 49 9 67 54.4 62.3 95.3 76 19.2 39.5 16 77 48.5 46 23 50.8 48 phenylalanine_M+06 27 56.6 12 66 78 40.2 47.7 61.4 24 93.2 67 76.5 39 50.7 68.5 29.8 69.7 28.7 33.3 56.2 24.5 35.6 34 25.6 25.8 21.6 20 21.3 30.8 20.3 16.5 21 13 15.4 31.9 41 17.7 16.9 26.5 21 49.5 25.2 43 9 11.4 63.6 70 34.3 77 52 52 62 34.4 33.5 92 30 27.6 21.3 14.1 49.4 71.7 71 14.3 18.4 38.4 21.5 25 16.3 37.6 36 32 31 46.8 28 33.2 45 27 27 22 32.4 25 23 12 22.1 22 21.1 36 16 13 39.8 46.9 35 57.7 39.7 46.1 36.6 38 23.1 48 37.2 57 24 12 41.2 32.8 36.2 36 18 16.8 9.8 20 43.8 12.6 55 31 63 42 65.6 56.6 40.9 36 50.3 42 11.6 41 70 44.5 60.1 64 55.3 12 75.9 45.8 79 92 70 35.4 63.7 44.1 37.8 34.3 78.2 59.7 39.6 55.2 52.1 36 27 24.5 44 26.3 40.6 45.2 36.8 18.2 22 52 50.8 34.9 60 34 22 12 16 54 26.8 21.1 20 20.4 34.6 31.7 37 37 27.9 31 21.6 41.7 31.5 24.3 27.3 49 30.8 28.5 22 30 21 17.2 22 19.6 27 21.9 32.9 22.7 25.4 40.5 25 20.4 30.3 33.1 28.7 38 21.7 28 18.2 23 16.4 45 72 43 41 32 28.7 40 16.8 24.6 52.4 35.3 51 47.1 16.8 31 42 26 14 22 23.7 31 35 30.6 54 21.9 17 28 104.1 40 96 106.1 104 79 126 77 94 121 91.1 104.1 89.6 122.1 121.4 92.9 72.6 122 95.5 113 67.7 12.3 91.1 55.3 66.1 19 81.8 52.7 74.5 70.6 phenylalanine_M+07 13 54 40 22.1 9 238 46.4 22.6 14 460 406 355.2 23 17 64 27 29 23 17 46.1 44 11 52.2 23 29 19 26.5 27.7 14 21.4 24 21.3 24 20.1 25.8 16 13 18.3 18.8 32 34 19.3 33 44 41.2 44 14.6 22.3 17 32.4 19 44.7 24.7 23.8 14.2 22 46 33.9 20 33 23.8 21 29.8 43 24 31 22 9 16 28 33.2 38.4 47.5 21 14.3 22.3 28 24.8 25.3 23 19.4 14.2 36.9 29.5 31.8 15 17 21 9 47.3 28.2 31.3 47.2 34 29.8 36 31 17 22 27 37.4 58 22 30 36 25 39.8 33.4 23.4 59 27 14 36.6 62.1 18 47.4 21 19 71 23.8 74 56.3 61.2 54.1 28 39.6 79.7 40 71 44.7 44.3 46.6 77.1 21.6 45.5 38 34 13 63.7 48.1 32 51 47.2 24 34 40 38.7 10 21.3 18.4 24 70.9 31.5 39.6 32.1 23 20 29.4 45 42.1 24.8 33 44 16 45.5 13 29.7 22.5 27.2 24.1 21.1 15 20 30 16 33 16 54 26.6 47 25 26 16.5 28.4 28 38 29.1 18 31.6 24 12.7 20 38.3 41.3 20.8 31.1 19.5 43 26.6 19 21.3 41 71.2 24.1 19 22 27 11.7 39 44 45 42 50 39 45 34 27 28 14 17 42 18.4 36 40 30.1 41.4 38.5 116 71 93.4 90.6 105 150 131.1 63 110.4 115.3 126.8 108.2 56 126.9 112.7 78.4 98 127 86.7 68.6 93.7 92 18.4 43 78.2 62.5 104.1 63.4 44.7 71.9 phenylalanine_M+08 20.2 10.7 8 21.1 4.9 181 19 18.3 18.3 196 204 173 58 23.8 70 11 48 5.9 23.1 18 25 47.2 21.8 19 33 24 11.9 33 22.9 21 20 41.7 20 23.7 38.8 21.8 47 25 21.4 21 44 21 26 19 39 48 6 23.5 38 22 60 43 35.2 17.1 21 44 56.3 57.7 54 36.3 32 56.3 49 29 16.7 71 24.9 17 36.5 12 53 64.8 16.8 25.9 29.2 49.5 70.5 77.7 15 39 29.4 51.9 31.1 50.4 30.3 63.3 87 97.3 104.8 110.5 88.9 109.9 99 73.2 102.2 87.4 110.1 170 164.7 198.5 167 182 147 159 163 157 69 60.6 69.5 76 77 87.6 19 87.7 108.4 90.1 559 536 526.9 545 572.9 553.5 555 636.8 590 616 391.5 493 522 474 475 445 499.5 502.3 478.7 531 575.6 558 525 527 543 517 566 566 559.6 505.9 21.5 51 22.5 11 46.4 30 15.7 33.9 34.4 17 46.7 49 28.8 27.1 15.3 42 21.2 37.7 55 10 31 26 16.9 50 33.8 16.5 23 22 22.8 36.9 64.1 46.1 66 14 48.9 17.5 63.4 48 54 50 40 9 20.7 17.2 20.4 38 27.7 46 30 48.3 41.2 45.2 17.3 33 30 30.1 23 35.9 30 53 28 33 43.4 23 20 42.4 38 52.7 63 63 55.1 24 28 19 60 57 33.4 25.9 53 67.9 55.6 82.4 78 68 93.6 75.9 58 34 957 933 1031 1004.6 927 1070.3 1046 1115.5 1110.8 1091.7 366 344.2 325.8 376 337.5 317.6 259 309 312.3 338.3 229 233 259 237.2 207.9 224.2 235 229.6 170.3 236 phenylalanine_M+09 23 34 26.6 32.3 20.4 16.3 20.9 26 140 217 189 168 70 20 26.4 4 21 7.7 16 35 13 35.2 10 27.3 12 17 23 17 24 14 26 39.1 26 26.4 54 18 18 44 29.2 18 32.8 31.6 51.4 36.9 13.5 18.9 24.7 18.2 20 19 37 44 17 14 36.5 28.2 28.2 16 49.9 54.4 24 42 38.4 23.5 26 18 17 24 47.3 25 25 36 42 23.9 17 20.3 28 27.1 16 30 43.9 33 89.8 23.5 80.1 18.9 70 66 30.7 99 64.9 81.5 86.7 105.3 86.9 91.2 104 60.9 60 119 94 53.8 67 37.8 45 48 48.9 28 44.2 70 43 340 323 317 303.6 335 338.3 324 323.3 354.8 317.8 331 343 362 321 302.1 286 374 333 351.5 382 329.7 344 290.9 344.2 349 318.7 342 354 323.1 327 31.9 32.9 22.8 5 46 17.1 22.3 24 21.8 19.9 11 44.8 31 20.1 23.2 29 37 32 18.9 32.4 22.2 9 54 15 24 20 33.8 64 31.4 60 32 52 18 67 30 37 16.5 42 15.8 22.6 20.4 19 25 61 18 10.4 16.5 31 28 42.4 37 36.9 19 26.2 19 21 24.7 50.6 40 35 57 34 57 43.7 82.7 78 35.7 22 43.7 73 14 30.9 14.8 34 49.2 61 33 27.1 26.7 58.8 64.8 41 71.6 54 63.2 54 61.1 566 540 614 578.9 584.3 668 630 661 649 650 580 487.9 535.3 559.8 559.5 506.7 496 531.8 514.8 599.3 420 476 469.2 447 394.9 419.4 427 376 327 420.4 phenylalanine_M+10 12.8 20.9 26 25 260 242 210 179 256 341.2 294.8 336.4 10.1 23 5 288 14 7.7 22.5 30 24.5 19 27.2 29 29 25 36.8 18.7 27 21 24.6 25.7 23.8 17.8 25.4 15.2 21 16.4 13.1 37 40.4 52.5 20.9 20.3 34 43.4 21.8 22.1 17 28 33 30 21.3 19 30.3 23.3 18.2 33.8 16 10 23.2 20.2 35.8 32.1 14 18 14.6 28.2 23 19 9 31 28 20 19.3 18 10.1 18.7 28.5 28 27 24 8 18.3 27 34.9 53 24.7 16.4 28.6 28 14.2 33.9 25.9 26.4 21.6 22.7 23.9 38.7 39 20.9 23 31.9 73.7 48.2 48.5 18 24.4 36 17 23.8 35 27.2 44 43 96.5 88 83.3 100.8 101.9 53.3 71.9 97.4 79.4 105.5 99.1 93 46 69.9 113.9 63.1 92 70.2 88.3 141 115 91.8 56.9 153.7 100 57.9 77.7 61 130 91 76.5 50 15 57 18.4 38 24.9 61 16.6 62 41.7 39 30 20.1 18.4 23 23.7 22.5 42.6 26 17 16.5 13 20 43.2 29 11.8 17 37 42.9 21.2 15 35.9 14 16.3 42.8 30 27 17 30.9 24 27 28.2 21.1 24 37 20.2 26 19.3 32.6 32.9 14 10 19.8 20.8 27.2 22.8 54 41.8 18.7 24 21 48.5 24 53.9 13.7 41 24.8 20 16.9 60.5 55 20.4 32 69 71 28.3 34.2 24 17.8 17.8 26 24.6 22 22.7 37.2 30.3 20.7 199 196 227 159.1 181 193.6 196 225 168.4 220 171 164.1 123 159 172 117.5 115 135.8 131.7 192.3 125 127 145.4 114.1 127 114 130.4 111.8 80 121 phenylalanine_M+11 14.5 9.7 3 18.2 6349 5141 5837 6180 6987 8417 8047 8107 11 14.6 41 7193 3 18 30 34 26.2 7 5 10.9 25.4 17.2 11.1 17.7 16 12 24 31.3 45 21 24.1 25.6 51 40.1 21 17 28.3 31 29 28.4 17 577 248.8 128 22.9 59.9 19.2 31.9 42.6 16.9 23 24 29.6 20.1 25.8 17.6 24.5 79.4 64 457.6 133.5 28 86 100 63 37 30 12 14.7 22.3 26 17.1 25 27 28.8 62 23.2 15 17 35.1 24 21.4 34 16 21 6 30 28.9 25 18.5 10.6 16 16 17.9 15 12 42.5 4.2 37.2 16 13.4 22 38.2 18.3 28.3 29 22 32 20 48 19.5 36.3 25 27 15 34.2 30 38.8 24.4 24 12 34.9 29.1 51 26 48 28 23 28.1 24 60 44.9 19.7 43.3 40.1 25 20 18.8 52.1 14.3 23 22.7 8 29 89.4 14.8 18 14 25.3 11.9 26.6 18.1 20.7 14.5 35 13 28 16 48 52 18.1 22.2 11.9 170 152 23.7 37.3 39 8 181.8 21 13.8 13.8 5 37.9 31 21 14 35.1 20 31 26 23.1 21 18 20.8 47 25 18 25.3 32 28 13.5 26.7 31.9 19.8 57 23 7.6 38 54 1278 1137 1265.9 1196.1 990 1052 1392 1118 1251 77.9 20 10 25 9 20 75 12 39.8 61.7 36.1 42 45 5 52 20 59 36.7 42 22 95.5 33 37 69 38.7 26.6 73 47 59.4 41.8 24.1 40 68.7 40.5 43.6 51.6 phenylalanine_M+12 23 30.2 13.1 12.8 3470 2779 3058 3271.9 3723.2 4502 4315.3 4349.1 5 8.9 17.7 3770 26.7 7.7 46 40.8 21.1 37 26.8 39 20.7 36.5 25 18.1 18 18 33.3 32.1 24 33 27.4 9 19.7 14.5 33 20.8 32.3 48.2 22 21 34 299 18.6 87 14.3 28 22.9 35 39 48.4 22 20 33 21 38.8 17 26.9 16.7 237.1 46.9 23.4 61.5 49 21 44 22.9 26 26 28.4 9 11 6 20 28 26.7 34.1 17 20 15.6 25.2 48 22 46 33 20.9 21.8 23.8 5.7 10.5 11 23.9 19 23.5 6.9 46.2 30.9 18.7 35 18.4 50.2 35 22.4 30.8 18.9 15.3 22.3 33 22.5 19.1 31.2 22.6 24 29.9 35 37.9 56.3 26.6 44.4 57 50.3 48.5 39.3 70.6 38.1 30 38 36 18 16.6 11.1 44 50 28.4 31.6 21 33.6 25 30.9 25 39 27.5 61 35.9 16 32.6 33 14.5 27.6 27 23.9 22.6 20.3 26.2 20 21 18 31 26 20.7 14.7 16.5 10 78 10 23 28.4 30.1 92.9 16.9 83 25.7 18 22 18 8 34.7 20.9 25.3 21 19.4 25.1 38.9 5 41 28.7 15.5 29.9 16.8 12 39 19.2 13 30 17.9 34.8 17.7 18.4 17 701.3 658 618.3 658 567.6 541 548 756.5 625 54 48.6 27 23 19 18.4 15 40 32.7 37 169 103.2 170 138.2 185 179 143 166 198 171 144 129 115 79 132.2 120 99 82 68 117 129 132.5 140 16 72 72.5 59.4 111 90 65 malate_M+00 49085 58980 50163.3 60093.7 58009 44816 51430 55593 61483.8 72670.7 68099 68652.5 59643.7 53196.7 60131 60558 62313 62622.5 87.3 89.3 159 125 97.7 101.1 114.5 108.1 112.1 97.2 436.3 447 446.1 427.9 398.4 437 423 424.7 350 370.6 337.9 188 189.6 199 179 221 197.2 168.8 163 227 5297 2204.4 1167.1 611 578 498 484 478 140 462 466 427.3 396.1 467 512 627.3 630.9 720 645 549.3 4271.3 888.7 1099 801 632.3 508 406 368.9 331.2 310.5 255.3 241.9 199.6 194.9 206.5 161.3 212.2 213 173.4 192 188.1 134 164 170 155.7 165 145 199 186 180.8 2729.7 2036 2159.3 2050.4 2441.3 2048.3 1934.5 2099 1970 2033 303.6 181 169 125 144.7 145.4 166.5 172.7 188.7 178.8 523.9 474.7 506 463.6 479 446.3 464.5 520 489.1 524.9 248 270 287.5 287 268 283.7 247.3 289.4 261.3 293 300.7 267.5 287.8 281 316 290.7 296 288.1 240 250.2 447.5 438.8 440.6 446 468.9 426.2 407.1 382.8 421.1 441 474.9 398.4 465.6 518.9 459.4 457.2 455 489 459.2 403.4 354.1 411 386.2 429.8 340 344 402 401.8 381.2 432.1 1482 1337 1331 1279.1 1260.3 1217.3 1331 1275.1 1375 1355 268.4 131 141.3 149.1 162.8 141.3 139.5 141 161.5 142.3 215 125.3 126.9 131.4 156 131 171.4 125.6 144 156 350.9 345.3 349.1 398 349.2 337 287.1 358 366 391.9 11108.3 11116 9722.8 10805.1 10521.4 8547.6 9005 11495 10182.2 10651.3 383.6 355.1 362 357.6 430.1 394.8 396.9 388 352.7 394.1 384.7 404 453.7 410 402.8 508.7 407 502 516 596 463 480.6 485 480.7 451 535 432.7 514 467 485.9 404.9 326 338.4 313.1 336.6 327.7 314.9 304 269.4 310.7 malate_M+01 25626 30518.3 25915.3 30768.3 29936.5 23437 26626 27923 31320 36520.1 34648 33938.8 29652 26107.7 29613.7 29691 30537.7 30616 61.9 39.9 105 83.4 44.7 72.3 63 68.8 56 80 243.8 251 241.9 218.9 211.3 236.5 235.7 245.1 186.6 207.6 145 146.2 86 92.1 102 112.7 90.3 110.2 117.8 116.7 2718 1160 617 313 314 263 290 264.7 76.2 264.1 258 211.6 212.1 258 298.8 346.2 345.5 368 359 329.9 2224 466 594.1 436 327 225.4 222 186 162.9 169 166.1 138 111.7 103 96.9 81 97 93 108 102 108 51.3 70.6 130.9 104.5 71.9 109.5 96.4 110.9 123.2 1474.7 1178 1254 1154.9 1380.3 1137 1073.2 1251.3 1123.2 1108.8 176 100 83.8 86.8 73.9 83.9 75.2 99.7 113 76.2 347.6 271.7 280.3 283.1 283 267 297 326.4 300 341 197 219.8 217.9 174.7 157.3 196 194.8 215.4 195 189.5 148 177.2 169.7 172.8 170 170.7 215 184 177.7 164 221 225.4 228.3 230 235.5 177 224 197 230.5 229.8 264.8 176.8 252 266.4 253 218 234.7 276.3 229.8 211 191.4 181 207.6 260 197 178.5 224.7 186.4 181.7 230.4 828 738 716.3 689 659.1 594 697 680 776 697 166 88 54 85 61.8 72 78.7 89.8 62.5 73.7 124 61.4 74.1 91.3 70.9 87.5 58.1 85.6 58 84.3 161 158 164 200 166.2 179.9 172 172 185.2 223.7 5424.7 5461 4799.5 5255.9 5160 4232.3 4461.9 5865 4961 5143.5 196 181.7 165.8 204.1 210 191 185 244 192.5 229.6 206 195 235.2 242 249 265.5 240 272.2 295 311 244.9 246.3 283.9 286 230.7 282 217 192.5 212 299.5 205.8 143 188 140.9 144 158.5 187.9 136 121.8 162.3 malate_M+02 11614.3 13771 11631.3 13758.3 13470.3 10540 11875.2 12481.6 14102 16521.3 15501 15135 13310.3 11704.7 13267.3 13261.3 13722 13701 52.6 36 35 21.5 34 22.7 29.1 15.6 33 27 110 104.9 117.9 105 89.2 96.5 108.6 103 88.2 104.7 81.6 22.1 62.4 30.4 59.2 89 49.5 29.8 21.4 48 1215 540 280 152.6 128 140 110.9 119.7 48.6 113.6 143.9 86.9 87.1 107.5 98.7 138.7 147.6 196.8 172.9 145.5 955 242.3 279 182 150.1 138 84.7 72 63.4 100.9 73 66.8 19.9 46.1 46.7 49.1 43 53.5 51.3 47.9 53 19 25.8 49 27.5 47 13 42.2 50 65.6 664.8 488.6 552 480 594.2 518 462.7 522 507.2 455.8 73.7 36 55.6 53.5 32.9 36.6 53 35.7 37 48.6 160.8 137 162.8 136.4 140 128 148.6 163 164.2 149 96.9 94.7 146.2 127.2 113.1 108.1 83 141.6 95.5 126 92 75.4 83.4 113 114.5 74.6 92.4 99.6 68 96.3 93.9 54 96 128.2 105.6 57.8 91.3 86.1 107 146 136.8 55 65 127.8 121 101.1 121.1 151.7 139 83.1 79.1 91 71.1 107 101.5 81 92.4 87.8 65.6 103.2 346 305.9 353 318 300.2 272.5 312.7 318.8 350.8 330 98 44.4 65.8 8 52 10 22 27.5 62.4 37 36.7 43.8 21.9 41.1 37 13 27 17.8 19.8 22.7 79.9 102 102.6 93.3 63.4 89.1 69.6 78.6 78.6 77 2361 2377 2067.9 2283.8 2206.5 1773.2 1883 2503.3 2086 2284.5 113 65.5 73.4 79.8 95 86 130.4 95.5 63 91 90.9 100 125.9 111.3 107 142.3 77 159.1 130 165 104.7 142.3 144.9 111.2 93.9 155 109.7 135 90.8 103.3 104 36 69 81.1 103 103 52.7 66.1 50 60 malate_M+03 3454.2 4029 3414 4095.3 3907.3 3118 3433 3555.6 4089.5 4740.9 4379 4243 3835.7 3253.3 3731.7 3742.7 3913.7 3809 23 24 41 23.4 6 19 19.7 18.6 18.7 11 32.4 30 63 26.2 39.7 28.4 25.7 53.8 13 31.4 43 46 46 21.3 22.1 49 20 25 24.1 18 378.1 169.6 88 47.7 36 31 69 40.2 18 38 57 36 42.3 37 42 56.1 38.1 79.1 61 63.1 269.4 67.5 86 58.5 65.6 40.1 35.1 21.1 40 45 13 13.3 37 27 31.6 39 21 30.4 37 18 40.1 17 62.6 18 23.4 21.9 45 19.2 24.1 186 172.2 218.2 155 211.8 149.9 147 182.7 146.8 170 44.4 39.8 32.5 15 35 34.3 33.8 20 19.5 12.5 98 71 78.5 48.4 75 39.5 52.1 92 79.9 38.1 10 77.9 86.2 25.1 56.9 79.6 50.1 59 54.5 53.4 18.2 36.3 41 54.2 61.8 48 70.4 20 20 33 47 27.6 34 67 39.6 18.7 12 35 24.8 61 53 37.2 45.2 50.3 45.3 42 51.9 71.1 12 24.1 22.4 18 47.4 31.1 25 45.7 30.7 37 31.6 34 111 107 88.2 104 73.7 73.1 84 86 110 138 22 28 16 14 31 30 13 34.6 26 36 28 38 34.9 33 18 23 28.5 21.8 16 20.2 13 15 45.9 24.3 15 32 13 19 43.2 60 693.5 655 599 645 657.9 548.9 540 753 602 676.3 8 21 31 22 32 37 28 53.7 11 66.6 54.1 13 20 51 49.7 60.2 32.4 42.8 50.5 95 54 45.7 56.5 73.9 38.1 66.1 49.2 26.6 50.9 45 42 26 53 34.4 24 48.6 24 38.6 16.8 55 malate_M+04 858.9 1000.6 816.2 985.7 952 801.6 843.1 860.2 1011 1175.4 1059.5 1034.4 991.7 823.9 959.5 869 983 888.4 26.6 59.3 18 31 21.7 23.4 11.7 14.8 30 22.1 29 37 25.7 5 23 10.6 18.9 14.8 13.5 24 35 14.7 37 31 25 30 22 16.8 18 106 62.7 22.7 35 30 20.8 35 20 21 44.4 24.2 27 37 23 53 30.2 44.1 40.1 22.5 50.7 34 41.9 13.3 20 25.1 14 33 23.1 22.6 21 44 30.7 16 15.6 19 19.3 40 41 21 14 9.5 57 26 35.9 11.6 21.8 42 34 51.5 41.7 68 12 68 69.6 51.6 58.9 4 40 22 20 19.6 19 11.6 20 22.6 18 25.4 66.9 19 43 16 21.1 33 33.7 24 55.9 51.3 52 29.9 58 48.2 25.4 16 15.1 56 46.3 45.2 29 25.3 31.5 56.6 52 22 48.8 50 34.6 28 20 27 14.9 44.6 22 19 39.8 27.6 63 28.1 8 39 57.5 63.5 13 31 40 34.6 22.7 25.3 31.1 22 47 38 26.5 26.3 42.4 17.6 15.6 45.1 42.5 71.7 30 22.7 40 45.4 16.3 54.4 39.8 33.9 29.9 29.6 21.3 20 14 37.1 6 18.6 25.6 28.8 31 12.9 32 17 32.3 27 13 16 15.4 10.8 18.5 17 43.1 34 22.9 31 13 20 20.7 181.9 187 177.8 184 185 157 159 207.9 175.6 207 48.1 24 22 36.1 41.6 26.1 24.8 23.3 30 17.4 12 17 24.8 19 35 40.3 31.7 18.1 12.7 63.3 19 32.1 17.8 38.3 30.5 73.8 23.1 18.3 12 32.2 47.4 35 36 24 38 21 25 36.6 12 malate_M+05 211 269.1 231 245.2 228 182.2 218.1 152.4 250.7 316 25 210 220 150.9 203.1 184 221.5 164.9 22 22 38 44.7 7 20.9 20.8 11 9 14 27 18.3 22 22 30 4.3 26.1 36.3 11 27 30 27 25 11.2 22 10 29 28.1 21.2 31 25 24.8 16 22 16.5 22.3 24 21 29.3 34.7 26 16.2 44.1 25 13.9 12.8 25 20 33.6 22.4 27.2 35 32.9 19.2 16 21 17.9 61 32 44.2 38 18 23.9 25 25 47.2 22.4 24 27.5 12.5 19.6 19.3 27 13 24 19 26.7 28.3 34.9 19.8 30 52.4 40 70.2 41.7 53 29.8 32.3 44 19 23.3 17 15.8 18 20.9 32 23.2 18 97 65.2 87.5 55.5 82.8 25.8 83.8 95.6 102 93 130 155 163 119 153 137.7 131 157 127.7 147.8 30 76.5 64 100.6 103 88 70 69 74.8 76 35 23 40.1 13 22.6 36 21 19.1 20 53 26.4 27 28.8 15.9 50.8 76 29.8 66.5 34 13.1 23 23 23 37 20 15 16.2 31.5 21.6 30.4 7 20.4 37.3 15 19.7 29.7 17.3 33.7 23 34 15.3 23 19.2 23.7 39 39 17 25.4 16 20 16.9 15 9 12 17.5 15 25.6 13.1 46.4 18.8 21.8 11.6 18.6 19 31.8 23.4 34 30 80.6 25 59.9 66 19 65 41 63.5 60 20.3 32.9 19 8.9 27 28 26.9 30.8 21.4 50.1 30 31.3 45 45.9 30 37.3 46.7 16 65.5 20 33.1 56 37.3 69 74 34.8 42.4 26.4 55.5 28 23 33.2 17 20 29 54.5 16.8 35.2 malate_M+06 82 99.4 22 72.5 30.6 101 53.9 20 61.3 49.1 29.6 43.9 44 67 61.3 45.6 42 16.8 24.4 35.4 15 19.8 19.6 27 9 18.8 38 36.7 13.7 42 18 23.4 15 11 28 13 23.4 26 38.5 35.5 20.8 6 14 9 29 27 10 20.6 9 22 36.9 24 32 23 15 37.5 21.8 53.1 14 23 24 31 42.8 19 19 12 31.9 25 19.7 21.4 30.8 18.6 16 10 25.3 28.3 30.3 33.6 39 31.5 12.3 16.8 40.2 16.5 15.4 40.1 24 22 52 29.3 25 24 37.7 31.7 25 25 48.9 14 31.6 36.2 15 40 17.4 22.6 25.1 34.3 14 14.2 16.5 16 19 30.1 39.8 37 31.4 50.4 38.4 32 23 51.4 47.2 66.6 57.2 79.7 63.1 57 96.4 55.4 61.7 59.1 86.3 86.6 57 32.6 24 49 62.2 56.8 65 38.5 18.3 37 66 43.8 17 41.8 16 19.7 28 14 35 22.5 32.7 30.1 30.4 85 18 21.5 41.8 23 22 21.1 16.9 15.9 19 17 29.6 15.4 20 20 25 26.8 50 27 11 11 42.3 24.9 21 17.7 17.4 16 19.8 11.4 20 15 25 21 13 20.1 32.4 31 20.3 38.1 23 15.9 26 28 24 26.5 14 42 18.6 23 22 16 21 28.6 12.3 22.1 26 18 42.3 31.7 14.4 22.2 21.8 24 32.7 35 26.6 31.7 23.6 36 21 34.6 35.5 18.6 28 19.6 33.6 25 35.4 29.7 14 18 43 30.8 35.2 57 24.5 33 23.3 42.8 15 36.1 30 25 9 27.3 33 15.8 26 21.8 21 20.6 18.2 17 21 27 malate_M+07 44.9 56 16.8 33 41.9 17.3 32 30.2 27 17.9 17 45 27 28.6 18 36 27.1 45 38 27.5 27 29.7 16.4 25.2 28 22 31 24.3 27.7 22 19 24.9 18 14 22 21 18 36.4 31 18.4 12.4 24 24 18.4 46 17 13 35 14 16 29.3 25 24 32 23 27.4 26.7 48 25.3 17.7 37 9 37.3 44.2 11 34 16.2 36 29.3 19.4 25 34 9 31 19.6 27.9 14.7 18.5 26.5 31.4 23.3 19 27 35 18.6 26.6 24 59.8 36.1 17.8 29.7 13.3 28.6 37.1 25.4 41.9 18 27.1 17.4 22.8 44 48.5 30.4 11.9 20.4 9.9 15 17.3 17 22 13.2 21.4 25 33 21.7 52 20.4 29 43.1 35.5 47 19 50 59 36.4 42 60 26.5 38 39 34 15 15.3 16 27 43 45.5 20.2 26.5 25 38.8 16 38.2 35.3 17.4 28 32 18 20.9 23.5 44 34 30 34.5 17.7 59.3 33 25.2 32.5 29 26 6 29.2 34.1 19 38 21.5 39 25 9 27 25.4 29.4 25 24.3 15 14 34 21 15 42.4 27.7 30 12.2 19 21 20 17.7 19 24 17 25 41 28 23 7 16.2 17.7 19 15 20.2 8.7 16.1 34 12 19.3 16 25.4 19 17.2 45 22 29.5 18.3 30 38 36 23.8 22.4 17.9 33 19 6 21.8 11 20 21 23 30.1 21.2 17 39.1 27.4 40.3 35 16.4 45.5 28.2 42 28 48 23 33.2 38 13 32.7 28.6 56.9 34.8 37 15.9 19 19 39 21.8 23.4 17.5 20.2 aspartic acid_M+00 35987.3 43316 36844.7 43874 43225 33661.6 35383 40603 45216 53914.3 49464 50893.8 37652 43008.3 45535 47859.3 48718.3 50015 2218 2727 2891 2867.2 2873.3 2924.1 2896 2780 2801 2878.9 3790 3779 3813 3787.3 3748 3926.1 3865.3 3971 3406.3 3523.3 4280 3927.5 3260.3 3746.1 3434.6 4142.3 3580 3535.4 3768 3981.8 8667 7520 6232 6230 5935 5942 5758.5 5506.7 1677 5748 5138 4850.4 4815 5619 5633.3 5958.7 5836.3 6115.5 5823.2 5593 7164 3030.3 5082 4975 5211.5 4992.3 4494.6 4170.8 3948.7 3824 4100 4456 4188.4 4375.5 3867.8 3775.7 3751 3912 3799.1 3664 4689 4711.5 4495.3 4659 4736.7 4524.7 4674 4481 4676.3 4866 6433 6551.5 6913 6727 7851.4 6566 5984.3 6732.2 6437 6353 3837.2 4009.3 4124.5 3937 3874 4022 4196 4350 4523.3 4323 6340 6350.3 6696.7 6574 6431.5 6072 6532 6670.4 6544.5 6892 6124 6188.7 6276.3 6520 6405 6108 6222.9 6550.8 6401 6287 5947 6045 5900 5724 5930 5453.5 5807 5797.3 6056.1 5513.2 5821 5422.3 5480 5558 5763 5236 5405 5196 5747.7 5657.3 6429 5618 5751 6133 5450.2 5356.2 5565.9 5769 5728 5617 6052 6271.5 6308 6938 5910.7 6194 6587 6498.5 6610 7089.6 6753.5 5961.7 5960 5731 6015 5591.8 5840 5873.3 6143 5854.5 3946.5 3903.6 3919 3965.3 3960 3783.6 4175 3942.4 4161.5 4126 4328 4211.8 4223 4396 4155.8 4208 4273 4115 4315 4313 6457.7 5830.7 6478.9 6325.3 6577.5 6262.4 5697 6244 6330.5 6085.7 5965.6 5972 5203 5898 5574 4564 4845.9 6446.6 5388 5672.7 5628 5286 5497 5110.8 5717 5476 5556.9 5946 5374.8 5902.5 3246 3173 3573 3458.1 3245 3876.7 3538.3 3899 4032 3877 4940 4448.1 5067.8 4939.5 4710.5 5030.8 4494.3 4646.3 4505 4852 6852 6860.5 7437 6874.7 6556 6154.8 6299.7 6579.8 5385 6400.3 aspartic acid_M+01 19373.5 23191.8 19631 23244.4 23039.3 18007.7 19026.8 21096 23704.5 28089.1 26015 25881 19369 21486.7 23301 24242.5 24439 24962.3 1368 1611.2 1700 1699 1668.3 1759.7 1701.5 1648.2 1621.6 1695.3 2079 2090 2084.3 2058 2033.8 2182.3 2086.7 2135.5 1843.3 1880.4 2304.4 2085 1759.4 2035 1905.5 2241 1899.5 1925.5 2000 2123.2 4645 4127.5 3308.3 3393 3247 3206.5 3170 3028.4 918 3037 2770.8 2623 2614.3 3080 3070.8 3261 3221 3355 3198 3039.3 3937 1602.4 2770.3 2654 2833.7 2668 2396.8 2214.3 2100 1971.2 2258 2456 2275.6 2404.1 2099 2043.3 2062 2157.4 2072 2054 2668 2597.5 2552.4 2605 2748 2523.3 2685 2473.8 2619.3 2744 3816 3758.6 4012 3922 4484.7 3832 3461.7 3877 3781.6 3724 2152.2 2242.6 2362 2287.3 2239.7 2262 2400 2498 2554.7 2430 3394.6 3453 3632 3572.3 3423 3273 3552.6 3585.8 3556 3737.9 3269.6 3337 3365.3 3490 3421.7 3341.2 3360.5 3560.3 3471.5 3341.2 3155.5 3269 3221 3073 3239 2952 3078.8 3170 3312.1 2936.3 3018.5 2724.4 2830 2925 3048.2 2734.3 2825.3 2687 2928.7 2942.9 3568 2985 3105 3355.3 2947.8 2924 2979.3 3121 3130.5 3027.7 3112 3243 3171.8 3613 2995.9 3165.3 3413.8 3408 3408.3 3764 3657 3315 3296 3214.9 3228 3038 3219 3219.3 3334.5 3223 2136.3 2088.5 2147.3 2152 2130.9 1947 2223 2137 2205.8 2202 2300.3 2306 2233 2358.3 2220 2235.5 2307.3 2242 2313 2271.1 3348 3001 3303.8 3222.3 3365 3218.5 2936 3191.6 3248 3126 2906.9 2926.6 2608.4 2943.2 2775 2368.2 2418.2 3298 2645.3 2863 2820 2642 2808 2617.1 2887.1 2911 2809.3 2978 2680.1 3055 1649 1659.7 1881 1756.3 1682 2024 1822.8 2023 2063.6 1993 2596.3 2308 2654 2508 2333.7 2577.4 2293.5 2345 2243 2479 3473.1 3495 3844 3447.6 3353 3149.3 3266 3311 2706 3233.3 aspartic acid_M+02 8560 10214 8630.5 10260.7 10075.5 7795.5 8209 9230.2 10367.5 12274.6 11376.9 11379.3 8414 9397.7 10251 10692 10828.3 10948 588.6 706.5 709 727 750.3 726.1 720 722.6 722 692.1 881.5 850.7 910.4 859.8 878 912.3 894.4 934 846.3 789.6 982.9 899.6 787 889.7 805 936.8 827.6 822.7 835.9 866.5 1988 1731 1436.9 1406.9 1374.3 1362.3 1309 1297 423 1313 1131 1060.5 1083.5 1313 1290.6 1386.9 1339 1397.5 1370 1266.2 1667 681 1181 1135 1166 1102.8 1006 946.1 885.7 879.8 938 1057 969.5 1002 881.7 891 864 912 867 842.7 1097.3 1128 1082.3 1080.4 1157 1063.1 1128.1 1082 1164.3 1157 1622.4 1565.8 1677 1667 1878 1614.4 1500.3 1653 1611.7 1647.6 922 951 1028 968.6 974.9 1008.2 1020 1047.5 1048 1082 1436 1420.9 1542 1510.7 1462 1389 1462 1497.3 1427.6 1612 1391 1452 1417 1503 1450.4 1382.8 1386 1508 1478.7 1415 1325 1368 1390 1313 1380.7 1270.5 1337 1337 1400.3 1250 1286.2 1191.5 1155 1212 1256.1 1161.7 1208 1116 1259 1249.2 1482.5 1218 1301 1409.4 1226 1240 1243.6 1316.3 1335 1239 1352 1379 1386.3 1514 1276 1341 1457 1433 1479 1555.2 1581 1382.5 1395.3 1318 1340.5 1298 1358 1342 1368 1383 906 898 909 946 930 860.4 939.6 862 911 897 982 961.6 976 957.9 905 951.9 951.8 897.2 999 990.5 1416.7 1222 1391 1376 1440.3 1366.8 1247.3 1353 1344.5 1311 1208.3 1295 1107 1191.2 1228 1001 1044 1406 1077.5 1198.2 1212 1069 1195 1109.8 1174.6 1234.2 1183.1 1245.6 1123.4 1303.5 693 727.4 835 764.4 682.2 905 797 830 844.8 858 1141 984 1089 1086.5 972.5 1066 966 962.7 1022.7 1053.7 1460.3 1496.5 1583 1509 1399.9 1349 1363 1437 1191.6 1371.3 aspartic acid_M+03 2482.3 2979.8 2539.2 3002.8 2896.5 2340 2382.4 2598.5 3070 3611.6 3309.9 3175 2380.6 2686.8 2904 2986.3 3092 3081 13.3 16 20.7 12.7 44.5 19.5 30 27.3 19.4 277.4 267 290.2 280.8 260 302 299 293 280 228 287 261.1 247.5 274.6 265.3 290.4 234.1 257 295.8 268.1 572.7 575.4 449.1 429.1 445.3 415.3 437.1 393 150 415.2 356.9 339.1 355.7 396.6 425 406 442 451 481.6 378 510.6 222.2 363 355.6 376.1 341.6 304.7 310.3 271 261.8 277.8 344.9 310.6 351 277.1 267 265.1 308 280 243.1 336.4 346.9 340.5 381 381.5 338.3 359 303 396 368.6 28 30.8 27 48 12 9.9 29 33 25.9 14.8 43.4 31 26 31.1 43.4 12 33 19 459.3 454.4 476.8 501 494.5 441 461 484.5 507.4 493.8 455.5 446.6 456.5 440.2 472 429.8 458 478.6 465.7 418.9 459.2 429 448.9 417 442.3 437.5 405.9 399 465 392 395.8 356.4 362 401.5 408 347.5 373 356 380.4 348.5 481.5 365 436.1 437.8 420 361.9 360 424.5 429.3 376.2 351.3 416.5 383.1 443 377.7 391.6 448 423 474 478.2 496 464 440 410 427 415.1 424 440 449 420 279.6 278.5 313.2 285.8 264.6 225.8 294 240.9 270.3 250 330.4 294 319 298.1 304 290 293.3 281 274.9 347 400 372 407 449.5 420.3 412.3 390.8 416 399.4 415.7 369 395 335 374 353 319 279 410 340 369 358.3 289 356.5 352 357 375.3 374.9 352.6 319 402.4 225 242 271 246 230 304.3 249 267.5 246 288 349 307 376 341 289.1 330 297 272 269 322 438 478 469 431.7 415.7 394 385 407 353.4 386 aspartic acid_M+04 608.8 766.4 659.6 767.3 709.8 590.5 590.8 676 754.8 825.7 802.6 773.7 638 652.6 696 735.7 805.7 722.7 186.6 225 212 231.4 258.3 241 251.9 215.6 249 228.6 97.7 52.2 77 38 62 63.4 66.6 43 75.5 50.6 80.5 49.5 72.9 68 57.5 48.7 40 91.7 56 62.9 156 128.8 107.1 89.2 87.3 81.9 100.6 83 52 132 115 93 80.9 95.4 95.8 124.5 119 128.1 119.5 117 165.4 64.6 70.9 111 82.5 66.6 74 27.3 52.4 53 52.1 59 98.9 57 77.3 68.5 70.4 69.8 74 13 95.8 96.6 92.8 88.2 110.6 59 127.7 86 118.3 99.4 557 488.3 525.8 533.6 604.5 535.2 458.6 516 529 545 315.6 298.3 354 318.5 316.5 297.5 343.9 340 345 329 114.3 141 150.7 113 157.7 134 105.6 118.9 121.2 142.4 126.5 111.6 104.9 143.4 110 131 88.3 120.3 87 108 125.5 111 129.1 146.2 106 94 95.7 95.9 122 104.2 96.4 76.6 78 93.9 77 74.7 84.2 99.3 79.2 88.3 112 56.6 117 112.1 123 110 101.3 117.6 66 76 94 71.9 78.7 106 76.9 110.2 121.3 118.9 114 123 136.5 94.3 117 111 100 96.9 112 121.5 115.1 101.5 37.2 75 80.1 91 56.6 17 55.8 51 36.4 52 106.8 56.9 80.9 53 52.2 75.6 62.6 74.7 64.4 68.1 106 78 94.9 55.6 116 97 95.3 101.5 85.1 60.1 114 107 93.6 54 86.1 69 106.8 96 66 99.9 97.7 45.6 92 105.9 49 84.5 64.5 62 61.2 83.7 55.2 26 50.9 61 49.3 67.5 41 53 29 67.1 129 75 107.6 101 62.8 100.2 80.6 43.1 51 51.9 94.3 124 128.6 144 68.6 89.1 81.4 69.8 84.9 80.8 aspartic acid_M+05 165.4 182 199.4 213 184 118 137 157 163 61 16.5 30.9 167 150 182.1 160.2 204 143 57.7 76 37 56.3 71.4 38.1 78.2 62.2 71.1 46 22.4 20 33.8 20.3 26 35.3 31.5 15 43 24 25 37.5 49.9 27.7 10 10 15.8 41.1 16 23.8 40 76.3 41 41.3 49.8 11.6 31.7 30.2 23.7 46.4 20 35.4 14.3 21 39.3 29 61.7 36.4 59 27.8 48.7 41.6 30 42.9 21 36.4 29 35 29 14.8 35 48.4 34.3 23.2 32.7 28 47.3 30.5 26 18 31.1 22.5 33 31.5 34 29.5 62 29.9 164.5 128.4 161.2 163.7 187.6 142.9 111.4 135.1 142.9 152.4 75.8 79.4 84.2 88.9 106 94.2 107 102.3 85.1 100.4 37 27.6 55.1 26 55.9 12.2 33 40.6 16 53.9 48 38.8 33.6 41.9 67.4 47.5 26 58 22.9 17 41.2 27 46 40.5 18 42 28 26 57.4 34.8 22.2 19 33 32.1 43 23 23.8 41 22 25.6 30 37 56 39 47 77 15.8 28.3 20 25 19.7 18.9 34.6 21 48.3 19 28.3 36.2 50.8 52 41.1 29.3 38.4 41 34.4 12 40 23.6 48 48 22.8 32.9 59.5 37.9 34 6 27 20 13 43.4 29 32 25.1 15 37.8 19.9 34 16 21.6 56.4 32.3 19.1 30 31.5 27 40.5 31 36.1 19.7 28 12.1 11 34.9 39 36 36.3 10 24 34 25 21 20.6 26.5 52 28 30 41 24 33 47.4 58 25 40 15 18 20.1 55 24 30.6 22 27 14 27 27 30.2 23 32 22.1 32.1 21 13 45.8 11 42.9 44.9 26.1 aspartic acid_M+06 52 49.2 36.2 65.9 27.8 51.7 43.1 69.6 54.3 25.9 50 24 28 47.5 39.5 48 23.7 37.7 27.2 24.4 23 19 54.7 23.8 58 43.2 34 11 27.6 27.6 34.6 15 23 28.4 22 24.8 27.7 38.1 34 33 26 21.6 29.7 14 40 19.3 20 19 33 28 27 16.9 29.9 17.5 20 24 36.6 36 29 27 17.6 24 25.7 27 26 18 46.6 19.3 31.1 39.9 17.4 13 21 24.5 15.7 40 29.1 24.8 23 36 39 21.8 11.9 22.1 31 18 30.3 18 11 32.4 29 17 25 22 36 16.6 76 31.8 21.9 48.2 61.5 40 26.2 37.5 25 47.6 37 47 21 47 18 45 37.3 18 26 15 18.8 20 25 61.2 29.4 16.9 29 14.7 42.8 36.2 32.2 31 26 23 19.7 14 24.2 25 42 19 14.3 32.1 35.4 24.8 22.6 20 21 21 8.4 22 22 40.2 27.6 24.1 42.2 28 33.3 28.8 22.9 15 35 29.9 31.2 37 25.8 26.6 17 20 16.2 34.6 9.3 25.2 10 20 27 21.5 52 43.8 29 41 38 33.7 24.7 26.2 18 19 14.5 31.8 34.7 42.8 19 22 47 24.7 20.4 24.8 37.3 20 23.5 36.1 21 16 46 30 19.2 30 17.9 13 27.8 14 13 14.6 13 39 17.4 22.2 16.1 36 15.1 15.6 20.2 24 36.8 19.6 31 17.3 33 25 23.8 10.6 26 15.8 12.6 16 34 40 46.1 42.2 31 4 19.3 35.6 38 43.9 48.7 16.2 35.7 18.2 18.7 22 18 28.9 44.5 30.7 20.3 27.8 37.2 19.8 18 17 12 22 32 20.9 aspartic acid_M+07 19.3 25.7 42.6 33 45 23 23.4 25.9 16 28.7 31 17 16.8 51 51 25.3 22.1 32.2 15 16.5 14.1 21 23 27.8 12 34 24.6 16.1 25 34 28 26.6 22 18 30 23 22 15 18.3 39 23 21 19.4 9 20 42 31.7 38.6 29 18.5 34.5 25.3 21 23 24.5 7 15.2 42.3 17.4 16 49 31 34 50.7 25 17 37.9 12 14 43 38 21.3 23.5 13.2 20 24 16 20 18 10 16.1 27.4 22.3 53 20.7 37.9 12.5 28 16 18 25 10 27 15.3 25.2 13.5 34 13 17.5 30.5 29.3 19 18.4 19.2 31 25.3 27.3 26 35 31 22.3 19.1 16.1 44 15.1 13 27 35.5 16 16.6 24.9 4 33 14 31 34 19 23 28.3 36 20.1 20 20.9 14.7 18 23 13.9 27.3 17 10 34 14 13 31 11.8 30 16.5 27.1 15 12 58.5 16 19.8 39 19.1 23 26.3 30.6 16 31 21 17 34.1 42.3 13 11.8 25 21 13 24 29.5 9.2 26.9 22 53.2 53 19.5 25.9 26.2 31 21 16 22 23 36 35.8 18 22 15 30.5 12 28 14.8 32.9 22 16 12.8 36.6 29 18.9 17.3 28 25.7 30 26.5 46 26 21.5 18 9 38 68 14.8 9 28 16 22 15.6 21 38 21.6 26.8 15 18.2 26.8 44 38 29.8 15.8 31.2 47 21 24 38 43.7 24 13 11 41.3 16 50 12 9 24 19 29.5 18 30 20 11 27.6 14.5 8 9.2 30 22 20.7 22.8 26 cysteine_M+00 7355 9393 8091 9834 7179.3 6564 6049 8838 9824 11956 11300 11572.3 9153.8 9913.3 10511.8 10652.4 11018.7 11127 47 25.3 20 23 27 9 16 17.9 28 24 268 264.1 239 196 163 196 130 181 103.5 145.8 283 164 159 143.8 161 166.5 119 112.7 180.5 145 1723 1502 1002 928 789 809 698 704 106 732 314.3 191 177.5 212.4 894 1066 1080 1033.7 961 838.4 1368 428.5 808 781.1 800.9 679 554 639 422.2 382.1 240.8 214 161 171.2 160 128.4 93 106.9 127.9 104.6 280 253 223.3 198.2 169.1 187 151 173.6 135.8 138 27.3 45 13 17.9 41.4 41.1 25 17.9 28 23.4 9 19.6 29 17 28.4 26 17.1 13 36 16.4 369.3 330 328.8 244 231 216.8 256.7 248 211.4 215 167 174 155.5 140.3 151 133.8 143.2 143.6 147.8 120.8 217.4 173.1 165.7 131.1 168.3 96.5 113 164 128.9 154 180.3 126.7 134.6 77.7 99.3 94.6 136 113.8 121 140.2 144.4 121 137.7 116.6 139.7 143 145 143.8 123 136.3 101 116 137 161.8 114.5 98.5 117.4 89 139.3 175 183 152 122 121 166 128 145.4 116 99.5 67 89.8 79.3 76 102.6 116 91.8 86.8 65.9 68 81.3 126.9 139.7 105.8 97.4 79.6 101 75.4 69.6 105 122.6 142 172 169 168.1 157.8 151 153 165.2 178 143 79 118 84.7 114.1 107 102 81.5 115 129 163.9 170.8 131 120.9 106 162 111.3 121 133 139.3 128 195.2 236 222.2 192.1 219 245 275 237 294 299.6 235.5 220.6 240 212 258.5 255 211.8 208.1 241 312 185 203 240 185.2 163.5 165.1 155 188.9 161.3 170 cysteine_M+01 3650 4679.3 4091 4937 3569 3279.7 2963.1 4286 4939.3 5892.6 5556.3 5543.6 4415 4569 5016.5 5247.6 5181 5283 341.5 365.7 365 245.9 268.6 288 242 199.5 231.6 228.1 149.4 131.8 126.7 108.3 137 108 71.3 77 78.5 89 144.9 73.4 90.5 107 82.1 58 50 65 122.5 49.8 853 751 563 463.5 421 419.1 339 387.2 57.2 358 116 102.8 109 107.4 482.4 566.9 544 578.3 530 445.2 698 235.5 405 384.4 402.9 366 242.8 317 201.2 219.1 106.3 113 76 90 73 64.8 74.7 48.7 91.9 58.2 155 112 104 92 84 109.9 73.3 73 78.4 60.3 365.6 338.9 223 162.4 201.4 133.2 167.9 177.2 192 195 272 245.5 257 229 200 245 161 142.4 218.4 202 153.7 163 148.2 130.9 96 91.3 120 120.7 94.8 118 100.7 89 103.6 70.7 80 95.7 67.9 63.7 68.1 70.5 92.5 88.5 108.5 78.4 56.9 70.2 96.5 72.5 32.7 72.8 49 79.1 77.3 67 51 26 60.2 37.2 60.3 102 74.9 91 60.6 37.4 56.7 61.3 85.4 99.1 73 44 49.2 71.3 78 106 87 54 44.1 39 71 66 126 80.6 51 66.1 93.7 80 57.7 37.4 56.6 45.7 34.9 38 50 66.6 44 67.9 55.5 33.3 25 45.9 84 75.9 53.8 51.8 49 43.9 46 82 80 61 66 62.4 82.1 64.6 102.7 73.5 69 70 64.7 97.9 69 49.4 50.4 27 27 45.2 28 45.1 79.8 79.8 97 69 62 67.2 72.4 70.5 57 72 75 89 80.4 89 98 115 83.4 97.4 151 152.4 135.4 152.9 101.1 114 113.5 102.3 147.7 110.5 103.9 45 109.6 158 114 69.7 115.4 66.3 70 81.5 61 88.4 82 101.2 cysteine_M+02 1856 2408 2110 2536.3 1809.2 1709.3 1475.9 2208 2496 2986.5 2744.2 2827.8 2254 2370.5 2522.3 2712 2624 2659 230.6 195.8 207.4 135 156.4 170 109.8 122 147 133 75.1 66 46 70.8 65.5 9 12 63.3 23 25.2 109.9 38 50 54.6 40.8 63.2 50.8 35.8 14.1 17 478 394 303 229 225.4 216.1 177.7 196 36.5 194 78 37 64 35.3 233.9 293 295.3 332 264.9 239.4 322.4 144.5 209 183.6 175.2 181 135.9 187.6 116 105.2 52.6 84.7 58 50.3 57 49 16 26.4 65 14.9 48 63.5 53.8 57 66.7 60 32 60 69.7 40 197.2 192 102.8 112.6 122.4 114 87.6 88.2 121 80.6 126 114.3 148 72.7 77 135.7 90.3 69.7 132.9 86 91.4 72.2 73.1 82 68 34 88.4 52.8 50 77.7 55 52.7 57.5 34 56.2 53 51 23.9 37.4 45.5 53.2 37 38.4 38.3 62 32 26 65.9 49 64.9 37.7 25.1 85 49 58.8 39 32.1 28 27.8 47 43.7 38.8 66 35.3 32 33 41.6 69.8 36 45.3 24 25 13 56.6 31 34.1 55.6 35 29 26.1 94 30.5 18 47 13 17.8 19 31.7 30 51.3 40 20 39 37 26 40.4 37.7 21.2 4 29 54 53.2 50.4 43.1 36 49.7 18.8 11.8 52.9 49.7 14.2 28 48.8 52 50 41.2 68.3 43.4 60.4 26.4 20 66.8 17 29 6 49.8 14 13 15.4 55.5 21 45 36.1 37.3 52.2 23 18 55.5 34.4 17 56 65.8 49 36.9 76 102.4 63.2 56 74 51 47 86 64.6 105 79.8 74 37.5 104.9 110.5 59 22.7 87.6 22 54 74.5 27.7 60.1 58 21.7 cysteine_M+03 602.3 778.7 662 805 579.8 535.4 472.7 680.1 817.7 950.4 882.6 858.4 689 731.5 804.7 876.6 807 855 94.5 93.9 98.5 69 76.9 71 94.7 16 65.4 76 24.8 24.5 23 33 32.3 40.3 29.2 20.6 25 17.1 30 27.2 31 38 18.6 20 28.5 31 27 24.5 149 153 93 59.3 81 49.3 73.8 100.1 17 47 9.3 31 16 24 83 94.4 98 127.1 66.9 65.5 101 70 69 75.6 53.4 40.1 42.1 26 25.5 44.6 16.6 18 39 25 20 34 28.1 11.1 44.9 21.5 34 36.3 21.8 11.4 29.1 20 25 69 16.2 30 78.9 117 87 53.9 66 46 46.4 47 69.2 50 58.6 44.3 93 89.9 39 19.9 34 25 80.2 72.1 27 41 26 33.6 31 39 42.7 20 28.6 20 43 33 28 17 24 21 25.7 11 43.9 19 25 35.9 28.8 23.6 28 20 53.7 9 26.5 50 34 34.4 36.2 17 14.7 10 40.8 42 49.1 25 43.6 28.2 31 32 40 36.7 49.3 30.6 18 16 49 64.9 16.8 19 7 14 22 19.2 38.4 26.8 19.9 25 31 14 28.7 27 31 45 23 12.7 27 59.3 22.2 32 45.4 9.9 25 26.5 9.7 31.1 31.8 50.2 22.2 25 29 20 35 38.1 16.5 20.6 12 32 25 24 28 26 18 16.1 33 43.9 21.7 27 26.7 6 40 13 11.1 24.2 18 16.4 32.3 19 28 18 21 19.9 50 24.1 44.3 32 33 33.8 43 28 42 12 13 19.5 28.9 16 15 20 20.1 31 33.5 20 13 28 14.8 20.3 29 33.3 42.4 42 34 cysteine_M+04 183.5 241 206.3 239 144.8 184.7 132.6 213 276 38.4 239.7 25 195 210.5 254.3 279 231 228.5 19.4 46.4 23 31 56 12.9 14.6 37.9 35 37.1 45 26 14 38 26.2 37 25 19 9 26.3 11.8 42 38.1 27 34.4 28.5 30.8 16.7 25 19 27 22.1 38.6 21 28.3 43 22 42.9 21.7 24.9 21.2 20.4 22 47.4 30 65.4 34 39.1 21.6 12.9 58.5 39 17.9 13.6 22 57.4 24.4 33.1 15 27 44 25 19.6 22.4 20.6 20 35.7 22.8 22.5 22 12.1 12 6 13.5 42 18 16.5 32.3 67 35.2 7 52.6 27 49.1 22.6 40.7 28 19 33 51 41.4 40 59 16 38 44 11.8 27 9 13.6 24.7 18 38 18.1 22 25.4 13.6 23.8 31.1 47.6 25.2 38.7 22.2 26 17.4 36 30.4 31 15 49 23 33 14.8 16.7 23 34.6 30.5 20.4 61.3 12 22.8 32.2 39.8 14.8 55.4 21.5 26.8 25.3 29.4 47.7 37 37 19 16 13 19 32 15.1 27 25.3 15.6 43 49.8 32 15.1 19 20.7 33.1 25.1 17.7 7 17.9 22.5 20 16 15.4 46.4 11 22 21.9 17.4 26.8 17 31 29 20 22.7 24.4 33.7 23 14 39 37 18 52 12.9 35 20 11 33 32 16 13 12.9 31 34 13.6 18.1 15 37.2 22 36.5 44.4 30.2 19.2 29 15.3 46 23 51.7 31.1 19 20.4 38.9 58 20.5 25 31 25 24 53 28.4 36 49.5 51.4 26 22 19.4 25 43 18 20 14 cysteine_M+05 45.1 95.7 29 45.5 36 38.2 28.4 89 42.9 53.2 44.2 23 74.9 54 66.7 46 47.1 28 34.9 19 23.7 39.8 17.1 20 29 21.8 15.2 15 30 29 25.2 15 24 23.2 29 15 16.7 14 15.8 32 9 21.9 44.2 20.5 27.4 22 35 27 9.4 37 21 24 21 24 26 42 7.7 23.9 28 39.6 31 50 49 21.7 41.7 46 36 26.8 32.2 21.7 8 21.8 29.7 31 30 23 22 31 17.8 6.5 22 43.4 13 27 20 17.8 10 32 13 26.7 12.7 18 21 30 20 29 12.6 22 25 26 16 36.6 24 14 15 39.2 35.6 15 31 31 22.5 9 21.3 38 29.4 12 16.3 19 19 24.1 20.1 6 16 32.7 37.6 16.5 25 21 31 25.8 31.8 14.8 27.8 25.3 31 34 19 22.7 18 17.9 21 20.6 27.3 17 8 18 30.2 19 21.5 13 27 36 17 17.1 21.2 40.8 41.7 43 28.6 21.6 15.9 26.7 24.8 44.7 19.4 20.7 16 14.2 21.6 15.7 33.5 30 35.6 20 37 15 12 30 31.2 15.8 42.9 12 19.3 38.1 23.9 30 17.5 10 12.3 10 45 15 24 15 12.4 17 20.6 15 25.4 22 24.2 13.7 15.9 17.9 17.9 19 34 8 13 25 25 21 31 22 16 11.7 37.7 23 15.7 20 40.3 20.6 27.3 16 26 21.7 9.6 34 19 46.7 31 35 20.6 39.2 37 20.4 32 27.2 16 15.9 20.7 27.2 30 17 37.6 34.5 32 38 17 19 19 21 17 22 12 cysteine_M+06 18 41.9 22.1 30.9 27 52.2 28.4 29 43.6 65 18.4 26 38 36 27.7 46 42.8 29 19 28.6 17.4 17 34 19.2 13.9 26.8 18.5 20.5 31.9 24 7 23.5 48.6 35.9 37 30.8 18.2 37.3 42 31 31 35.1 17.5 32 39 38.4 33 28.9 25.2 14.2 18 49 23.9 22 22 24.4 34 21 24 13 40.5 42 28 14.8 57.7 40.6 31.9 17.6 58 23.1 25.3 15 17.8 18 11 24 7 17 20.2 18.6 29.1 29.4 22 20.3 35.7 12.7 20 23 24.5 12 16.9 26 12.6 23.8 17 19 28 45 20.7 26 25.7 21 16 30 25 29 9 45.6 59 6 11 28 30.8 22 25 46.7 15.5 24.2 16.9 32.5 18 28 38.7 21 29.9 22 19 15.3 31 14 16 17.9 47.8 10.6 20 8 19.3 16.8 13.5 16.9 14.9 41 20 22.8 17 21 12.5 22.5 25 37 18 31.2 20 65 29.3 36 23 37 22.6 30 45.1 36 26 19.5 22.5 35.2 46 22.6 21.8 20 22.7 17.1 13.8 44 14.6 18.5 35 26.4 15.1 22.9 33 34 14 39.1 17 48.7 18.1 44 27.1 28 14.9 22 9 26.5 18.5 26 14 11 27 39.9 18.3 20 28.8 20 17.4 23 21.2 20.9 11 26 17 24 21 16.5 32 44 20 20 24 39 13.8 23 31.3 11 45 47.3 18 14.7 19.4 24.2 43 31 39.3 20.9 22 27.2 44 14.4 30 30.4 49 24.5 18 57 28.9 32 43 40.9 37 41 29.1 29.5 8.5 13.3 28.2 32.8 16.3 22.5 14 phosphoenolpyruvate_M+00 6370.5 7959.7 6923.5 8180 8380.7 7145 8089.2 7736.4 8760 10779 10448.2 10715.7 9794 8781.3 9665 9612 9849 10307 26 24.6 26 28.7 24.9 20.4 34 13 16.8 22 41 17.2 22 34.6 10 38 20.4 29 23.8 26 24 37.5 23 21.3 22.4 33 22.6 20.5 17.8 795.8 285.6 104 58.4 52.7 53.3 37.9 26.6 47.4 57 33.8 38.5 34.9 14 17 33 19 50.4 40.4 688 158 154 89 29 56 44.8 21.5 14 23 49.8 8 29.6 25 38.5 12 20 30 29.8 14 22 19.6 25.6 16 22 28.1 42.3 18.5 98.1 33.5 13.6 23 18.8 29.5 67.7 19 17.4 21 21.2 16 20.8 30.8 19.1 29 37.8 28.1 22.3 40 31 24 28 20 20 22.3 28.5 14 21 16.5 25.2 15.2 17.3 17 29 27 30.8 22.9 43 40 22 18 31 11.7 15.8 31.6 14 38 23.7 18.1 37 39.5 42.5 36.1 13 32.7 22 41 22 55 60 28 25.5 22 35 23 30 35 8 14.1 50 21.6 22.5 22 26 24.3 49 40 33.5 46 10 15.9 32.8 47 43.3 13.2 25 17.7 21.3 24.2 26.8 27 18.9 20.3 23 25.7 41 50.4 26 18.3 32.4 22 15 24.1 31 10 25.6 28 11.6 26 20 20.8 22.8 32 19 33 26 26.5 8 18 38.1 55 38 9.9 29.9 18.2 24.8 26 21.3 13 18.8 20 19 35.7 17 28.9 40 18.9 25 15 18.4 31 22.5 19 13 18.1 15.4 22.2 47 49.5 41 22.9 29 25 28.7 19.2 37.4 14 23.3 phosphoenolpyruvate_M+01 3213 3967 3476 4094 4111.5 3510.8 3942.6 3771 4266 5440.5 5342.8 5124 4733 4024 4636 4608 4596 4802.8 19 29.3 30 19 29.3 35.5 32 18 15 17 21.7 12 37 41 20.9 36 21 25 13 32.9 24.9 9 11 24.6 25 28 13.2 401 140.5 83.4 33.3 46 22 28 43 20 19.8 34 54.3 43.1 32.4 33 20.8 14.1 45.5 31 383 81.2 91.2 21.5 29 37.5 25 18 24.6 46 20 22 25 28.8 23 36.6 39 34 10 25.8 15.3 19 19 16 18.8 23.8 24.8 31 22.3 21 50.6 46.2 21 22.5 21 26 28.7 19 17 19.8 39 13 32.2 14 18 32 28 22.3 24 30.7 18.9 13.3 9 17.6 7.8 20.3 18.1 18.6 16 14 37 44 29 35.8 14.7 49 24 25 24.3 22 13 18.9 37 13 10 38.1 29 16.4 18 19 27.3 16 21.3 23.3 21 13 11 30.5 67.4 24.6 48 14 29 41 52.7 17.3 20.4 23 11 26.3 40.5 18 46 11 35 24.3 32.8 18.7 51.6 34 23 25.8 27.6 18 16 14.6 20.5 23.7 23.5 26.1 15.2 6.5 24 13 19.3 17 38.3 41.2 14 39.3 22 24 25 25.3 18.6 35.5 14.2 28 20 46.2 34 8 11 31 34.6 7 32.9 14 5 12 35.1 19 30 14 29 23 15 14 13 15 21 11.7 19.5 20.3 22.6 15 22 16.3 30 30 35 12.2 15 30.4 17 30.2 41 18 18 17.4 42.5 40 20 36 18 17 23 26 22.8 16.4 27 phosphoenolpyruvate_M+02 1405 1733 1507 1728 1747.3 1530 1704 1627 1870.9 2253 2265.9 2206.6 2068 1729.7 1985 2007 1952 2090 21 22 12.7 35 22.7 24.2 10 19.4 17 22.4 10.8 12.5 47.3 16 33.9 13.8 13 32 15.5 26 31.6 25 17 22 34.9 21 14.7 13 162 65 16 46 25.6 23.1 45 14 29.8 35 12 33.3 22.5 21.2 21.5 21 23.3 14.4 29.4 23.4 157.8 78.5 21 11 15.5 14 29 19 23 22 33.1 9.9 39.2 28.8 26 30 9 19.4 19.3 34 25.3 28 32 20.4 15 21.4 30 30 18 12.3 36 42.1 18 16.5 15.4 28.8 46.2 26.2 36 40.4 15 18 10 11 17 19 7 21.9 14.3 13 17.5 29.6 18.3 21 16 11.7 15 6 20.1 19.1 15 31.5 34.4 18.8 25.5 31.3 13.3 46.1 28.7 35.9 21.8 29.5 35 36 34 17 25.3 12.8 9.6 18 31.7 33 13.1 12.8 54 19.9 44 5.2 42.8 19.2 38 16.5 37.9 45 17.3 30 23 36.8 31 36 22.3 21 28.2 23 17.5 27 18.8 48 45.9 27 15 15 18 18.9 33.1 12 23.6 17 25 11 47.8 22.4 24 21.5 17.5 15.5 32 32 19.8 66 37 25.2 34 25 24.4 18.8 18.4 28.5 19.8 11.4 12.7 25 23 18.7 18 11 19.9 48.3 14 39 23 28 18 16.3 19 15.1 15.3 36 32 25.9 16 43 42.4 23.6 17 23 16.7 21 39 22.3 23 27 30.2 48.8 35.9 16 21.7 25.7 27.4 36 16.4 13 4 24 27 46.4 17 10 12 22 26.3 24 35.7 phosphoenolpyruvate_M+03 398 540.1 448 531.8 528 435.3 520 498.5 585 678.1 662 640.8 593 492.8 566 579.1 559.9 617 25.6 19 22.4 38 35 52 21 21.7 23 19 35 19 12.4 32.2 28 23.4 13 5 29.6 18.8 17 53.3 13.2 17.3 14.8 7 33.3 26.5 29 26 27 42 25.4 36.1 35 28.3 26 42 22.6 24.5 14 18.6 11.5 11 51 85.3 49 14 22 12 36.5 13.5 33 11.6 34.5 16 30 29 27 13.1 42 28.8 17 24.6 16.7 22 21.4 20 16.9 20 35.6 25.7 52.9 29.3 13 32 27.6 19.7 24 20.8 23.8 22 33 12 27.2 31.2 13.8 29.7 27 24 20 18 23 31 22 31.2 12 12.5 27 22.5 20.2 37.2 18.5 20 25 37.2 15 25 23.9 36.7 19 10 33 17.9 19.4 38.9 27.9 23 13.7 16 11 22 15.2 16.1 30 8 28.8 43 31 13.9 18 10 16 35.7 59.9 38 46.9 39 15.8 20.8 43 24 45 30 20 19 24.1 45 37 30 18 7.1 32 26 46 33 32.4 36.4 22.9 20 31 31 22.8 26 20 13.7 16 16 35.1 14.8 20.4 23.6 15 24 34 14 45.3 47.8 17.5 19 18 17.4 20.1 25 22 18.1 16 14.1 19.2 9.5 19.9 29 32.2 20 13.5 9.7 10 19.1 55.8 16 41 22 24 31.1 48.8 33.7 20 20 25 8 10 10 36.1 20.3 45.8 33 47.8 21 15 32.8 20 20 30 39 16.8 15 30 58.3 55.8 8 66 21 20.3 16 29 19 26 35 21.6 phosphoenolpyruvate_M+04 84 157 142 120.9 140.6 138.4 122.3 113 133.6 23.2 193.3 31 155 133 123.5 147 135.9 166.5 19 38 16.4 26 20 25 20.3 16 32 25.6 40.4 19 20.7 35 24.5 22.8 17 23.2 21 35 19.1 15 21 27 31.1 34 19.9 43.3 17 32.2 43.1 30 20 28.5 32 19 31.3 23 9.3 20 37.7 18.2 48 55 11.9 21 33 37.8 13 25.6 15 38.7 18.9 15.8 18 23.2 17 14 30.4 36.9 22.4 39.8 19.7 34.4 21.4 22.8 13 21.3 23.6 9.6 11 40 24.2 23 18.8 30.8 22.2 21.2 32 56 33.3 10.1 21.3 22 21.2 28.3 11 13 5 25 30 33 52 12.2 15.4 17 18 8.7 30.9 7 25.8 37.5 19 24.5 37.8 19.6 61.7 24.4 17.9 25.7 30.3 23.5 29 17.3 20 19.2 23 5 20 15 25.7 15.4 15.3 17 41 30 26 23.2 65 8 26 40.7 20 37.2 41 11 15.9 23 36.6 29 32 22 9 35.2 23 11.7 34 23 12 48 21.7 19.7 29 31 22.3 41.7 17.5 39.4 19 21.7 26 38.7 39 24 20 28 16.5 10.1 22 17.2 52 29 19 19 24.5 28.1 22.1 23.7 15 26 27 25 40 33 29.8 22 42 10.5 5 37.2 19.3 31 12 26.1 20 10.7 35 38 38 19.3 18 17.8 24.2 14.1 16.5 33.9 18 33 13.5 18.6 17 27.3 42.7 23.4 38.6 15 35 20 11 21 28.6 26.7 40.3 37.3 23 41 16 22 25 17.3 33.6 27.8 phosphoenolpyruvate_M+05 33.4 65 23.6 56.9 39.8 30 46.1 38.7 53.9 29.3 22 36.1 26 14 58.3 48.6 30 16 21 38 22.8 30 24.4 20 10 25.9 22 24.6 28.3 30 30.8 32.8 29.4 21.5 23.7 19.2 17 24 27.4 19 41 21.3 22.9 13.4 19 28.2 28.5 20 28.8 16.2 24 19.9 27 17 61 29 9.3 38.4 16 23.5 27.6 50 29 32 58 17 29 12 18.9 28 19.8 10.6 18.8 18 34 26 30 24.6 21.4 17 27 19 11 11 21 12.2 23.7 27.6 36 33 34.3 26 23 17 43 11 25 44.9 10.2 33.2 21 28.5 27 20.9 14.1 34 30 9 19.5 23.8 11 13.9 13 19.8 21 28 28.7 19 8 21.7 20.2 24 24.5 16 13 18 25 21.6 28 21.4 17 21 23 25 22 27.5 18.7 16 5 21 37 48 18.2 35.9 22 31 40 25.6 46 62 17.9 27.7 30 22 7 35.8 12.2 26.6 21 16.7 24 13.4 33 48.2 46 23.4 51 41 20 34.1 31.2 22 11.4 27 17 13 14 17.7 28.7 18.8 21 11 22.2 32 35.6 33.6 18 16.6 35.7 19 15 32 17.9 31 22.5 27 13 8.9 22 46 19.6 31.8 34.7 6 41 17 20.2 29 36.4 29 8 25.2 13 9 14 15 24 26 11 30 41 15.8 25 35.9 29 19 30.4 11 11.8 20.5 30 20 24.8 16 52 41.2 21.1 31.7 26.5 14.3 25 20 23.8 34 13 21.5 phosphoenolpyruvate_M+06 23 79 44 19.1 117 16.4 91 68.4 50.8 60 45 62 9 18 22 22.2 34 23.9 26.6 19 17 19 26 24 19 26 26.8 28 16.4 32 22.7 30.5 25 24.7 18.4 23 14 34 13.8 30 11.4 11 43 12.4 13 21.6 45.9 21 25.9 21.9 14 13 34 14 28 19.7 29 47 25.7 26 11 35.6 24.8 18 21 14.4 30.6 11 16 7 30 14 34.2 20 33 13.6 22.9 13.8 16.5 25.6 20 24.9 33 9.7 27.4 9.3 22 19 18.7 31 18 21 13 19.6 19 26.8 17 20.1 25.5 26 31.5 21.3 13.1 26.9 14 39.3 39.2 5 19.9 7.7 26 24 26 30.7 23.1 14 18.3 22 19 20 9.6 13.7 35.8 17 26.4 41.5 17.8 51.2 19 11.9 32 38.6 9 35 34.5 18 16 18 13.6 19.8 22.3 25.8 35.4 12 22.4 57 19.3 29.5 30 33 21.8 22.8 28 26 22.9 33 6 34.3 36 22.8 33 15 28 13 25 9.5 40.6 7 17 36 20.8 25.1 13.6 18.4 10 17 28.4 27 21.3 18 20 14 21 18.4 15 43.1 27.5 31.1 18.9 40 25 13 23 16.2 33.8 23 11 33.2 15 52.2 21.9 13.8 24.5 49 42 19 16 48 16.8 42 19 41 42 18 33 11 17.3 15.1 32 21 29 6 15 23.9 25.8 14.7 9.3 19 39 27 24 16.6 45.4 30.6 16.4 16 17 11 14.8 26 19.2 18.8 47 25 36 24.6 13.9 4 25.5 21.9 25.2 18 21 28.1 glutamic acid_M+00 24495.3 30127 25439 29877.7 30256 24849.3 27050.8 29299 32012 38665.2 36059 37109.4 31638.7 31641 34396 34709.5 35832.7 37395 1655.1 1918.3 2088 2077 2031 2160 1983.5 1917.3 2032.6 2056 4258.3 4369.3 4217 4412 4173 4374.7 4221 4458 3955 3987 4877.7 4457.3 3761 4399.1 3964 4840.7 3994.3 4129 4261.8 4647 8384.5 8127.5 7053 7284 6736 6797 6598.8 6509.6 1887.7 6563 5858.7 5584 5685 6586 6426.8 6787 6657.7 6786.3 6760 6256 7271.2 3443.7 5529 5661 6266 5871.5 5302.3 4924.5 4696 4293.1 4745 5016.7 4814.3 5075 4549.3 4318.3 4424 4374.2 4454.3 4225.3 4843 4696 4614 4687 4657 4607.5 4751 4451.1 4608 4910 3383 3665 3846 3646.5 4188 3571 3217.3 3743 3396.7 3411.3 2344 2354.6 2422.3 2389 2336.6 2412 2396.7 2657.5 2706.3 2645.8 4204.7 4137 4453 4211 4191 4093.7 4296.3 4342.7 4232.5 4527.3 4225 4367.8 4399.5 4530.5 4379 4310 4320.5 4611 4477 4516.3 4155 4268 4274 4086 4301.3 3933.8 4145 4427 4374 3953.8 9979 9346 9431 9431 9836 8835 9196.3 8922.8 9571 9532.8 9399 8178 8617 8588.1 7824.3 8027.3 8137.5 8089.5 8235.3 8078.8 8325.8 8446.8 8510.2 9628 8042 8534 8867.9 8775.3 9112 9794 8925 8006 8021.5 7560.5 7743 7353 7531 7598.5 8195.5 7741 5291.4 5093 5136.7 5133.3 5370 4950 5414.4 5246 5417 5378 5843 5844.3 5691.1 5920 5688.3 5667.5 5711 5519 5672.6 5607.8 8274 7674 8450.3 8092.5 8401 8039.5 7341 8289 8195 7818 7842 7976 6955 7717.3 7564.4 6221.6 6620 8645.3 7335.8 7630.7 6863 6564.4 6698 6373.6 6918.5 6896 6961.6 7432 6785 7504 4262.5 4189.5 4897 4469 4463 5278 4592.3 5177.7 5467 5087.7 5288 4957 5487.7 5365 5210.5 5512.5 4957.5 5115.5 4945 5427 4396.3 4193 4583 4213.5 3998 3708 3804.7 4005.5 3295.5 3916.3 glutamic acid_M+01 14643 17705 14978.7 17738 17865 14568.7 15611.4 16717.4 18559 22409 20732.6 20378.3 17388 16884.7 18723.3 18828.7 19268 20217.5 657.6 801.2 884.8 903 887.7 911.7 851 830.6 878 897.4 2529 2584.5 2507 2582.3 2407.1 2569.6 2458 2615.3 2364 2304.1 2885.5 2665 2182.9 2554 2321 2828 2358 2435 2535 2587.8 4960.4 4751 4115 4253 3884.7 4013.4 3891 3841.3 1093.9 3903 3381.3 3234 3396 3940 3774.5 3989 3898 4054 4005.2 3687.2 4281 1939 3220.6 3265 3506 3377 3056 2819 2700.3 2468 2806.9 2978 2876.2 2931.8 2700.4 2565 2598.9 2650.5 2586.6 2495 2854.3 2798 2653.6 2871.8 2816 2750.1 2777.7 2651 2730.3 2935 1431.6 1570 1660 1592.7 1748 1517 1354 1548.6 1419.5 1439 987 963 1029.3 950.2 977.8 1010.1 998.3 1104 1111.3 1062.1 2400 2364.8 2540 2420 2388.7 2375 2499 2447.6 2447 2670 2342 2453 2500.4 2651.3 2532.3 2525 2459.3 2588.8 2524.8 2531 2397.3 2443.3 2541 2301 2484 2219.7 2383.9 2495.5 2488 2252 5722.8 5226 5475 5340.4 5677.5 4880.2 5103.7 4940 5266 5376 5526.9 4608 4959.9 5021 4571.6 4666 4687.2 4844 4854 4769 4593 4637 4623 5433 4467 4737 4915.5 4967.5 4966 5365.7 5229 4789.8 4747 4546 4568 4380.2 4537.5 4694.7 4861 4634 2947.1 2947 2915 2860 3062.5 2775.7 3041.4 2982 2990.4 3042.8 3378 3281.1 3320.7 3437 3163.6 3203.5 3388.5 3242.3 3332.3 3237.7 4399 4150.9 4590.9 4466.1 4660 4417 3991 4474 4451 4335 4171.6 4282.2 3702 3987.7 4139.2 3392 3469.6 4625.8 3914.7 3880 3760.5 3546.8 3630 3410 3822 3744.7 3793 3987.1 3624 4028.7 2353 2356.5 2615 2427 2395.5 2882.5 2488.7 2856.7 2950 2657 2946.3 2660.5 2948 2935.5 2823.5 2960 2666.5 2733.3 2579 2863.5 2407 2282 2496.7 2231.8 2148.5 2018.5 1953.5 2145 1780.4 2143 glutamic acid_M+02 6224.7 7658.7 6480.8 7541 7625 6438.8 6754 7149.9 8024 9660.7 8974 8803.3 7634 7222 8057 8244 8330.4 8784.5 277 304.5 318 329 298.3 334.6 288 299 334 319 1078.9 1108 1034.4 1098.3 1053.5 1117.6 1085 1089 982 982.5 1212 1129.7 921 1059 962 1215 969 1024 1067.3 1090.4 2082.1 2023 1728 1827 1667 1656 1695 1621 492.6 1641 1469.3 1361 1407.6 1632.1 1595.8 1687 1693.6 1720.5 1675.6 1625.8 1768 815 1358.6 1319 1543 1421 1327 1211 1147.9 1011 1236 1245 1183.8 1216 1176 1077.2 1109 1096 1087.6 1041.6 1231 1179.3 1130 1204 1195 1169 1212 1119 1158 1251 545.3 544.8 547 560 599 532 480.9 517 471 472 408 384 389 372 370 357 353 404 411 398 1027.5 991.8 1061.1 1052.3 1058.6 986.6 1054.5 1071.6 994.4 1037.1 992 1053 1103.5 1106.3 1031 1062 962.8 1113 1107 1102 1018.5 1026.7 1045.1 956 1043.1 933.3 991 1113 1056 954 2387.8 2185 2216 2226.1 2328 2056 2144 2024.5 2158 2177.5 2272.3 1889.3 2140 2069.7 1956.3 1965.9 2000.1 2017 1999 1993 1945 1959 1972.1 2250.4 1877 1987 2065 2077 2115.9 2198 2240 1968 1968 1890 1926.3 1826.5 1917 1921.4 2041.6 1939 1270 1207.5 1257 1222 1308 1143 1282 1235 1258.9 1272 1440.4 1399.2 1398 1437 1334 1328.3 1430 1334.8 1371.7 1313.7 1864.8 1729.2 1916 1928 1961.3 1811.3 1689 1893.5 1869 1820.7 1728 1856 1584 1679.5 1779 1354.9 1457 1989.6 1578 1699.8 1567.3 1459 1535.7 1435 1582.3 1535.3 1569 1676 1550.7 1696 956.3 1000.3 1117 1025 1035.7 1195.5 1057.5 1178 1246.2 1148.4 1240 1170 1268.8 1238 1141.5 1265 1139 1195.7 1152 1226.3 1016 988 1037 935.9 911 869.4 862.9 911 751 920 glutamic acid_M+03 1902 2380 1937.3 2322.8 2316 1921.4 2069.8 2150.6 2412.8 2897.5 2718 2539.7 2205.4 2137 2344 2393 2362.8 2536 97.8 100 109 119 57 75 113 89.6 113.7 94 372 385 351 382 331.2 386 354.4 368.9 317 311.1 425.1 389.3 300.8 324 327.9 376.9 343 350.7 339 352.5 753 760 649 720 600 612.6 662 664.3 157.5 668 478.5 460 464 559 618.3 797 798 812.5 784 591.4 643 259.8 441.7 493 602 599 422 367.4 430.5 346 391.1 417 392.7 416.4 353 350 353 375 375.3 386 450.7 440 431 429.5 443.8 409.6 437 371.7 398.7 495.8 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11740 12059.3 10945 11875.5 10932 11156 11188 11965 10229 10611.5 10658.3 11287 11024 14486.8 11904 12412 12973 11810.3 11684.7 11717 11987 12409 11671 12420 12792 13257 14935 12400.5 13167 13800.5 13840 13954 14820.7 15541.5 13729.3 13840.5 12964.7 13238.3 12289.5 12732.6 12887.3 13844 13146 8633 8729.8 8722 8812 9091 8442.8 9174.7 8827 9077.1 9100.8 9923.3 9903 10041 10637.3 9687 9844.5 9911.3 9487.7 9888.2 9850.7 13897 12868.5 14031.3 13563.5 14152.3 13421.7 12387.6 14087 14017.3 13491 11393.3 11761 9876 11236.7 11116 9150 8909.2 12267.3 10785.7 11099 11878 11518.7 11596.3 11208.5 12514 12142 12338 13188.7 12085 13318 17711.3 17492.3 19161.7 17561 17693 20466 18474 20085.3 21577 20369 17702.3 16490 17669 17342 16295 17790 16825 17257 16311 17601.3 17465 17399 18731 17159.7 16655 16044.3 15784 16828.7 14410 16788.7 lysine_M+01 3805 4561 3904 4578.8 5661 4688.8 3773 4003.7 4373 5406 4824.6 4695 4341.5 3878 4437 4353 4535 4674.1 5321.5 5445.4 5444.3 5440 5329.7 5500.3 5204 4850.2 5165.5 5277.3 5685 5992 5818.8 5895 5726 5929 5775 6106.3 4942.4 5103 6900 6615.3 5260.3 6085 5529.3 6666.2 5577.7 5640.5 5733 5625 8518.7 10547 9813.7 10588 10032.3 9933 9842.6 9527 2443 9625.4 7943 7682.7 7603.3 9741 11445 12999 12658.9 12705 11902 10935.5 7273 4004 7649 8237 8961 8662.5 7836.2 7448 6691 5962 6848 7392.3 7183.8 7110.7 6131 5989.8 6042.8 6125.3 5959 5678 6640.4 6519 6429 6723 6708.7 6433 6457 6257 6613.3 6853 7528 8235 9230 9002 9355 7944 7021.7 8368 7873 7951 5534 5944.6 6049 6071 6027.2 6004.5 5775.9 5781.8 6164.1 5900 8043.7 8052.8 8260 8344 8005 7606.3 8124.8 8212 8014 8611 8274 8383.8 8558 8791 8375 8227.6 7964 8764 8282 8381.9 7729.9 7810 8043 7678.6 8107 7351.7 7870.8 8005.5 8213 7319.3 7862.8 7284 7461 7499.5 7970.6 6764 6923.5 6873.8 7175 7208.7 9852.2 7867 8519.3 8872.3 8178 8049.3 8126 8362.8 8485 8032 8028 8184.3 8452 9769.7 7997 8379.3 8944.7 8878 8914 9466 10613.5 9555.3 9627 9070 9109 8553.3 9032.3 9052 9739.6 9159.5 5797 5794.7 5804 5757 6112 5416.6 6000.7 5798.7 5818.1 5929 6804 6763.3 6849 7335.9 6316.1 6637 6567.5 6305 6701 6601.6 8932.3 8115 9022.5 8626 9243 8478 7683 8881.5 8869.3 8529.3 6939 7345.6 6102 6975 6825 5632 5644.7 7707.2 6695.9 6923 7590.5 7132.3 7265 6970.7 7906 7651.5 7732 8306 7527.3 8307.5 11256.3 11348 12334 11171 11339.4 13125 11805 12847 13713 12808 11520 10682 11386 11193 10391.2 11410 10591.3 10745 10293 11017.4 11187.7 11076.7 11956 10891 10669 10278.2 9985 10645 9015 10629 lysine_M+02 1588.1 1963.1 1615 1881 2361 1914 1595.7 1687.7 1747.5 2271.4 1959.9 1936.3 1884 1638.2 1821.1 1802.7 1856.1 1910 2215.1 2262 2223.7 2280.7 2151.7 2215 2143 1981.2 2187 2145.3 2367 2633.3 2436.9 2468 2406 2528 2365.6 2500.5 2030.3 2170.2 2873 2728 2189 2518 2293 2746.5 2332.5 2326.2 2422 2324.7 3586.5 4394.5 4096.4 4466 4269.3 4139.6 4114.1 4005.5 967.4 3967.1 3235 3208.3 3161 4153 4771 5582 5371 5373 5114.7 4640.3 3026.8 1681.4 3196.3 3429 3710.1 3641 3289.3 3103.5 2769.3 2498.6 2882 3064.7 3012 2960.7 2577.7 2464 2508 2548 2497.3 2349.6 2829 2788 2777 2759.5 2766.8 2633.2 2680 2602 2726 2833.5 3134.3 3462.7 3851.3 3753 3864 3326.3 2922.4 3480 3279.2 3333.3 2294 2448 2539 2532.7 2550 2442 2414 2395.5 2486 2514 3303 3338.6 3518.8 3462.5 3303 3190 3402 3453 3328 3595.5 3422 3485.1 3507 3641.7 3486.7 3513 3309.3 3745.8 3485 3485.3 3200 3280 3408.6 3211.7 3369 3068 3290.5 3306.3 3472.5 3066 3291 2981.3 3096.2 3150 3381.3 2796 2906 2839.3 2998 3021 4164 3306.2 3559.6 3695.7 3436 3330.5 3434 3446 3566 3391 3445.8 3437 3449 4137 3293 3495.7 3809.3 3791.6 3737 4055.3 4419.5 3983.7 4037 3793 3792.5 3589.4 3757.7 3718 4006.5 3772.1 2469 2388.8 2431 2343 2526 2290.5 2544.3 2404 2447 2493.3 2829 2821 2799.3 3078.5 2658.7 2796 2700 2637 2848 2755 3735.3 3361 3768.3 3674.7 3882.5 3542 3281.2 3730 3768 3534 2922.3 3044 2522 2986 2870 2379.3 2293.3 3238 2803.6 2932 3158 2951 3011.8 2914 3321 3215.7 3214.8 3398 3123.7 3523.2 4785.3 4687 5243.3 4752.3 4753.1 5612 4975 5544 5875 5468 4850.7 4449 4837.4 4665 4446.7 4879 4422 4561.1 4421.8 4638.7 4687.5 4672.2 5155 4599 4514.3 4337 4216 4515.3 3753 4477.8 lysine_M+03 586 701.5 557 687 791.9 627 577.9 554.9 623 778.4 655.6 632 617 536.5 630.2 630 583.3 661.9 834 790.9 770.5 785 768.5 839.6 754 698 798 798.1 839.3 885.4 833.7 849.8 845 883.1 799 870.5 693 746.7 984 927.5 737.1 887.5 823 989.3 792 796.5 836.1 757.6 1166 1495 1419 1506.5 1420 1422 1424.2 1353.1 344 1305.4 1119.1 1096.1 1069 1407 1607 1912.5 1850 1834 1644.6 1567 1014 580.4 1079.1 1126.3 1247 1233.8 1113 1060 970.3 849 971.7 1024.5 1025.7 1041.8 883 857.5 867 877 831.6 821 968 934 931.4 1007 963.7 928.9 928 938 981.3 998.4 1078 1271.3 1411.8 1308 1368.9 1145.7 1039 1183.1 1126.1 1151.9 803 855.4 901.6 897 912 894 843.2 830.4 882 875 1067.6 1126 1179 1150 1146 1075.4 1132.8 1165 1159.5 1210 1150 1169 1185 1234 1149.4 1161.7 1155 1263 1156 1150 1067 1110 1163 1102.3 1142.5 1055 1099.1 1120 1185 1024 1088.2 996.9 1000 1095 1109 939.6 924.5 908 945 1029.3 1362.3 1119 1188 1247.9 1180 1081.3 1156 1142.3 1194.4 1162 1116.7 1145 1102.3 1419 1091.5 1130.3 1226.8 1282 1254.3 1302.6 1556.5 1391 1305 1258.7 1239 1196.3 1315 1320 1387 1292.3 853 815 843 797 803.4 763 808.8 802.7 846 844 962 947 932 1025.8 887 899 939 890.5 935 908 1178 1121 1235 1174 1362 1187 1051.4 1247.1 1255 1190.5 921 1000 853.2 973 943 702.4 787 1049 937 980 1036 957 1009.1 973.5 1070.9 1065 1072 1152.1 1022.7 1176 1625 1557.7 1759 1573 1495 1857 1638 1780 1938 1788 1553 1437 1609.3 1594 1440 1571.8 1417.3 1456.3 1487 1530.3 1510 1517.3 1670 1484 1464 1458 1372.3 1436 1194.7 1480.5 lysine_M+04 200 216.6 163 179 219.8 192.6 156.5 203 191 231.9 19.6 20 196 172 167 186 172 182.8 245.1 234 241.4 234 175.1 229 161.8 176 226.8 217.3 232 246.7 209.2 241 260.4 258.9 219.1 237.1 212 210 288 255 214.4 212 218.6 301 211.3 243.2 218.9 235.4 322 387.7 384 397.4 335.9 344 398 365 101 377 342.3 310 283 382 413.9 510.3 484.3 478 456.1 403.2 264.5 163 323 313 381 321.6 281.3 282 272 276.1 271.8 303 277.6 291.6 254.7 235 245.1 225.9 274.1 214 274.5 292.9 250 291.4 292 260.1 260 257 276 264.3 312 336.9 373.5 327.4 398.5 277.9 266 328 312.8 319.5 227.5 269 261 254.9 255 203 238.7 251.8 245.6 243.7 303 334 362 325.8 318 301.1 323.9 372 328.9 315.2 344 328 312.1 364 318.4 337 328.9 342.1 331.5 321.1 316.7 317.9 335.9 272 318 346 337 294.1 344.4 283 325.7 294 289.3 323.2 333.3 266 279 291 244 310 373.8 296.3 326.6 294.8 346.1 275 336 308 355 317.2 345.6 361 323.4 358.5 289 311.5 338 362.7 349.3 358.5 414.7 371.3 388.9 357 340.3 322.9 385 362 367.5 356.8 286 249 265 198.9 236 236 228.6 206 223 238.4 283 249.2 238.7 286.6 274.7 247 283 250 269 263 341 288 357 333.2 380 310 291.9 345 354.4 329.5 268.3 286 274 253 250.5 246 228 275.7 272 298.9 268.2 249.1 304 252 299 294 282.2 284 309.6 328 451.8 417 482.8 442 411 518 450 493.4 565 511 454 391.2 461 428 420.5 470 386.9 438 452 413.3 412.3 387.2 468 414 422 412 400 409.5 321 396 lysine_M+05 62.1 68 74 76 104 16.5 88.7 67.2 62.9 29 19.8 15.4 69.6 67 67.9 60 69.3 46 85.5 71.8 53.4 86 48.6 79.5 68 73 110 79.9 92 85.1 69.6 112 70.4 87.9 61 97.7 57.2 64 78.8 106 80.4 103 88 74.1 89.7 105.4 61.1 80.7 56.3 129.4 112.4 141.6 94.3 121 126 111 44 96.8 123.2 77 89.5 142 107 184.6 168.8 151.1 170.3 79 124.3 67.1 96 91 117 92.1 83.8 108 111 70.8 73.2 86.6 103.7 105.3 102.6 79.2 103 82 71.8 88 108 69.8 104 122 114.6 98.7 62 145.3 92 112.7 128.3 126 174 128 134.8 81.1 83.3 148 111 123.3 72.6 75 110 79.8 101 62.4 58.9 81.8 73.3 60.2 104.6 103.7 93 113.7 123.4 74.4 134.9 109 100 137 135.5 115 115 161 95.8 103 77 101.6 130.9 125.7 95.9 135 93.6 79 118.3 126 99.7 93.9 119 102.4 95.5 82 108.8 111 97.5 92.5 69 65.6 104.8 110 138.4 116 111.1 85.9 149 110 123.9 111 121.4 95 119.8 95 78 93.7 75 91.9 141 137 113.3 120 125 133 103.1 133 109 118 148 125 97 112 124 79.6 73.7 90.7 66.4 81 86 72 93 85 82.8 69 111.1 116.3 75.1 97.6 90.3 81 120.6 72.1 121 77 110.1 113 144.9 115.1 112.5 119.2 96 104 100.7 102.5 122 71.4 93 64 83 106.2 48 108.9 99.3 74 89.9 24 126.4 104.6 107.4 90.2 82.1 111.8 184.5 154.9 161 140.4 127.2 151.4 126 184 184.5 176 152.4 157 137.2 160.7 131.8 115 102 135.8 144.6 128.9 117.8 149.6 146 135.9 136 137 126.5 142 97.9 145.7 lysine_M+06 28.3 41.7 29 41 20 33.9 52 61.9 31 67 28.5 60.7 16 51.7 29 17.4 58 46.7 61 68 24.7 43.7 57.7 40.6 17.8 12.9 55 54.8 38 51.2 30.3 22 67 46 15.8 46.4 31 60 47 64.1 56.3 43 51 54.3 37.4 38.3 47.6 23 39.8 52.4 82 75.4 42.8 59.8 68 41 9 45.2 88 51.6 70 52.4 42.6 87 88 57.8 73 35 45.8 43 50 50 69.2 51.6 29.4 34.9 33.7 76 58.8 51.3 47.3 46.8 61 29 46.3 32 53 56.6 52 53 32 75.3 74.8 34.1 35.3 61 24.9 41.3 100.2 55.3 52 64.4 52.3 63.3 46 43 53.2 21.2 41.5 64 54.4 72.1 33 41.1 32.5 46 24.2 96.3 45.2 65.6 65.1 72 45.6 55 85.2 70.8 48.2 93.1 57.5 48.5 105.8 66.4 77 83 68.4 63 40.8 38.5 86 76.1 39.6 51 66.1 57.2 31.8 92 41.1 43 56.7 29 46 45.4 71 38.6 41.9 51 50.6 67 73 47 34.8 95.6 51 44.9 58 92.7 60.9 70 70 44.1 64.9 54.8 60.1 88 49.1 85.8 75 83 92.4 52.3 74.7 70 98.8 90.5 89 66 73 79 56.5 74 18.7 16.2 36 25.1 26.2 29.5 49.2 60 31.4 48 59 43.8 54 42.5 45.4 60.1 38.3 20.6 27 77 71.1 83.2 83 68.6 30 77.7 64.3 41 78.7 76.2 43 42.8 49 53.2 39.8 76.9 45.2 42.9 44.2 19.1 32.5 35.6 81.9 54.3 54.4 62.2 72.9 100.9 91.5 107.3 71 78.3 91.4 107.3 95.7 108.8 78 58 59.6 62.1 61 56 61 60.1 71 86 71.2 69.5 76 71 91.1 85.5 70.7 48.8 81.7 17 73.3 lysine_M+07 49 13 27.7 42 40.8 38 40.2 24 20 51 28 23.8 52.1 40.8 22 15.9 58 49.6 11.1 54 21 21.1 34.2 38 24 35 33 56 21 18.1 24 34.4 23.6 40.5 41.6 20 33.3 25.4 30 37 56.4 50 42 36.3 53.4 71.5 16.8 34 60 101 33.5 89.5 29 110 76 105.7 53 105 54 24.5 38.3 32.6 106 101 77.3 80 85 59 24 53 21.9 80.4 154 130 32 83 13 75 23.5 17 55.4 36.7 32 23.2 52.7 17 26 22 22 33.3 19.4 34.7 48.1 36 28 99.4 52.6 41 45.2 32 52.3 53 39.7 32 31.6 42.7 20.2 42 29.4 42.6 47.3 33.8 30.6 37.2 45.5 23 35.4 22 50 48.7 16 34 52.6 50.7 13.4 61.9 13 50.3 77.2 57 48.4 91 37 63 36 25.2 18 56.5 46.5 47.6 39.4 35 75.9 78.9 52 75.4 54.4 31.5 42.7 32.7 19 44 45 31.8 17.9 30 23.4 74.5 40.1 42 21 89.1 52.4 57 26.7 58.4 37 41.7 26.8 41.7 30 14.7 18 71 28 48 30 71.1 54.1 50.2 36.1 49.9 54.4 65.3 21.4 54.4 57 45 31 62 40.5 28.2 17.6 34 22 41.4 24 19 41 52.3 58 54 51.1 25 38.9 37.5 25.8 26.8 29.8 31 51 72.6 40.8 54 20.9 39.3 44.6 33.9 32.2 67 29 19.8 24 45.7 25 30 20 42 39 28 25.5 11 65 32 16 49.8 59 52 48.9 46.3 41.6 18.5 54 44.5 24 43.8 21 45.1 44.7 53.4 57.6 64 27 27 54 63 55 15 37.5 40 37 21 51.9 42 17 41.5 lysine_M+08 19 36.9 38.6 31 39.6 15.8 35.3 44.6 20 47 37.6 19.8 48 34 53.4 22.5 29 53.6 59.9 41 57 37 36 45.6 33.7 24.2 20.7 34 12.2 44 29.4 22 47.3 36.6 21.9 36.6 34.8 36.6 52 46.9 30.1 36 28.5 39 20 35.8 54.1 26.1 25.7 26.7 21 57.5 52 73 36.8 67 29 33.4 67 29.6 38 50.1 67 77 50 45.1 18.6 26 21.1 28.4 17.3 88 63 26.1 29.9 24 80 24.2 32.3 29.7 53.8 38.6 18 41 22 56.4 30 41 18 23 77.3 53 18.2 39 69.1 34 47 41.8 62.2 54.7 37.3 54 24.1 38 40.4 19 32.8 9.6 28 49 58 7 40 32 35 17 22 69.4 58.7 43 39 37.3 18 31 47 18.8 21 75 20.3 24 64.6 53.5 63.7 47 47.2 39.3 32.7 22 49.7 29.5 33.7 31 46.3 45.5 29.5 70.4 42 37.1 43.9 13.6 43 61.5 38.6 17 33 26 69 58.3 47 39 41.1 80.3 40 13 28.7 32 22 48.5 57.6 44.4 46.2 40 34 83.3 36.2 55.8 45 29.5 56 47 44.8 34.7 59 66 50 31.4 51.1 47.9 33.9 52.2 22.3 28.1 46.8 13 29 40 23.7 9 23.7 42 50 24 19 39.6 22 47.6 57.6 28 20 21 50 42.4 49 47 66 70 32 32.4 54.5 41.3 35 64.7 42 38.4 16.1 47 33.2 8 30 21 10 44 57.3 32.5 18 46.7 40 81 48.6 69.5 50.7 58.8 56 63.5 72 91 49.2 17.7 53 39.2 37.7 27 32.4 45 71 13.2 21.1 10 34.7 48 34.6 54.8 40.1 49.8 27.2 34 lysine_M+09 27.9 38.6 36.7 41.9 44.3 19.2 63.1 52.3 31 22.5 20.5 24 53.9 52 18.2 24 43.3 22.8 48.7 58.1 27.6 22.4 12 35.4 23.9 25.5 44.8 48 41.5 31.5 43.9 43.7 43.6 57.9 21 43.2 18.7 36.5 27 39.9 43.9 42.3 24 28.8 44 18 31.3 45 53.7 77 64.2 61.5 36 62.9 67.1 40.7 25.9 38.3 45.7 42.3 45 67.8 36 73.1 71.4 74.7 68.3 52 53 51.5 43 18 58 66 69 58.4 15.7 20.1 39.6 39.4 63.3 57.9 40.4 23 54.6 46.4 12.4 50.5 21.5 38.1 55.5 31 66.5 43.9 33.2 83.5 20 58 40.3 66 70.4 39 76.9 32.2 56.3 55.6 26.3 39 25.8 47 55.7 56.3 54.8 27.5 35 32.4 23.6 33.5 49.2 30.2 40 36 40.9 30 32.9 81 38 31 85 29 36.2 88 26 74.9 19 64.5 46 59.2 37.4 53.1 45.6 31 55.3 38.8 44 45 30 61 50.1 14.7 57 38.6 48 36.7 45 46.1 73 42 48.3 23.3 89.9 31.1 34.6 36.8 45 29.2 45 39.6 57 55.4 12.5 26.5 93.3 64 57.4 55 37.7 77.9 49.3 39 34.9 36 35.4 33 63.1 44 69.6 35 48.1 25.6 29.3 13 19 50 34.4 32.6 58.7 26 53.8 71 57 42.4 48.9 52.2 44 38.8 28.3 57 48 83.8 33 56.2 34.7 29 59.7 42 52.7 58.2 39 27.4 10.9 40.1 28.8 51.5 37 41.8 79 30.4 21.2 52.9 43.7 31 42 60.5 46 68 69.2 82.1 41 33.2 49 40.2 79.3 81.4 63.2 58 78.3 78.2 47.8 57.7 13 28.2 61.7 86 50.7 35 18.8 45.5 73.2 44.7 41.8 39 65.2 27 50.6 glutamine_M+00 1380 1859 1781.4 1784.7 1254.6 970.7 1396 2709.3 3442 4283 3962.9 3253.9 3630.3 3381 3294 3080 3328.5 2591 515.5 531.8 458 37.7 509 529 505.7 427 522 518.3 18.1 15 33.7 21 12.3 11.7 29.5 31.3 12 28 12.3 5.8 43 387.9 364 490 38 5 8 34.6 91.5 290.4 86.8 484 51 459 448 358 20.2 35 22 11.8 589.5 35.7 417 167.5 243 64.9 43 78.6 82 276 333 233.6 317 35 312 260.5 249 23 17.6 65 26.7 30 336 6.7 420.5 15 5.2 10 6 8 16 12.5 11.7 17 18 15.5 532.7 583 643.5 558.2 578 503.8 494.3 487.3 515.2 454.6 395 454 431.6 465.4 451.4 423.1 394.5 370 483.6 410.8 290.7 342.5 412.9 323 317 335.7 343.3 355 25.1 381 420.7 353.2 402.2 441 430.5 426.9 409 433 419.9 419.3 310 336 327.5 306 332.4 331 386.8 376.5 389 373.8 973.7 841.9 1013 922 1070 901.3 921 823.6 868 895 1143.9 896.4 912 1104.1 1019.2 845.3 999 918 971 1078 836.7 690 825.6 809 730 737 854 869.2 988 1055 1143 1230.9 1048.7 1110 1100.1 1014 1095.8 1126 1162.3 1028 832.7 701 699 724 799 734.3 895.1 755.9 737 712.6 842 737 845.6 861 757 778 878 833 817 829 736 697.7 706.4 669 784 733.6 554 781 804 668 597 577 582 598.8 572 556 574 557 608 575 647.7 605 581.9 572 631 659 644 574.9 669 706.2 705.8 612 770.7 724.7 684.1 804.4 674.9 722.9 868.7 784.9 694 693 645.7 702 677.3 751.4 611 615 596 696 771.6 782.1 784.9 729 580 692.7 655.6 761.4 543.6 723.7 glutamine_M+01 876.9 1176 1111 1114 776 558.6 885 1599 2042.5 2555.9 2329.7 1829 2064.4 1844.3 1819.3 1761 1850.3 1496 525.7 591.3 521.6 580.9 527 598.1 522.8 451.7 530 514.3 15 6.2 16.8 27 27 22.2 19 6.7 11 570 510 488 490 424 560 434 437 37 359 168.2 262.2 159.5 564 502.9 526 497.7 399.5 142 449 540 589.9 543 617 559.2 514 360 319.6 179 91 382 258 203.7 361 306.2 408 390.9 331 369 385 60 6.7 11.4 3 20 541 514 494 511 13.8 12 12 7.4 15 610.4 658.4 698.2 640.2 620.8 546.7 545 625 569 592.3 486.8 500 500.8 513 445.9 447.7 477 438.5 514 442 385.7 413 451.5 411 390.4 392 457.7 463.9 397.7 470 495 472 499.1 531.6 499.7 516 546.5 515.5 536.8 513.5 435.2 409 415.9 405.9 374.4 378 416.8 433.3 469 384 1689 1594 1652 1596 1809 1583 1656 1484 1582 1594 2068 1773.9 1833.3 1977 1786 1721 1770.3 1762 1840 1878 1628.7 1525 1653.7 1929.8 1610 1654.6 1701.7 1801.7 1913 1996 2410 2190 2094 1931.5 1970.9 1839.2 1942 2043 2021.8 1892 1362.6 1267.8 1275.8 1304 1377 1188.2 1380.7 1364.1 1328.3 1259.8 1513 1484 1574.7 1531 1347.6 1441 1493 1363 1568.7 1440 1168.1 1039 1206.4 1165.7 1198.3 1113.8 1004 1132.1 1171.3 1153.5 980.3 1026.8 937.5 972.3 992 831.7 860.3 996 944 974 1101.3 1032.8 1035 1002.8 1041 1043 1050 1127.2 1044.7 1187 1171 1176 1259.3 1182 1206.7 1330.9 1148.3 1160.4 1430 1214.1 1329.6 1177.6 1245.2 1163 1086.8 1294.3 1144 1129 1107 1220 1197 1145.5 1260 1121.9 1053.8 1057.3 991 1074.8 939 1146.8 glutamine_M+02 361 485 455.7 470 338.9 272 362 681 860.2 1110.9 988.1 794 860 763.3 753 744 779 629 539.5 558 550.3 578.7 534.3 616 544.6 446.5 546.1 554.6 26 23.9 25 29.1 20.4 11.6 38 22 9 7.7 574 553 49 504.9 453 587 45 477 13 399.7 400 63 461.3 567.3 525 514 522 202.7 191 493 601 588 27 641.4 570.6 482 364 286.5 138 128.2 346.8 274 406 398 355 383 374 356.6 344.8 317 15.8 51 22.5 610.4 541 565 555 503 553 483 13.8 23.6 4 10 5 8.2 52 15.2 21 5 593.2 680.8 719 682.6 693 596.2 551 610.2 562.2 545.7 466.3 508.2 494.4 515 486.3 488.5 475.9 448 523.9 442 374.5 426 486 427.2 397.6 433.9 449 479.7 395.2 453 526.8 515.1 565.4 538.3 547 512.7 547 576.3 554.4 504 419 421 395.7 435.1 432.9 397.4 460.4 481.3 479 438.5 2052 1930 1961.8 1922.4 2113 1861.5 1932 1783 1845 1994 2587 2104.6 2253 2387 2082 2136 2155.4 2125 2150 2196.3 1885.1 1964.3 1965 2339 1930 1967 2049.3 2197 2238 2386.1 2900 2583 2510.4 2428 2361.8 2221.8 2286.7 2400 2479.7 2371.9 1547 1506 1545 1523 1564.6 1406.8 1598.8 1546.8 1520 1541.8 1730 1702 1787.3 1884 1640 1733 1788.2 1729 1829 1693 1362.6 1260.1 1392.5 1358.3 1489.9 1329.4 1191.5 1340 1337 1288 1080.7 1190 1065 907.2 972.9 989 1016.3 988.9 1067 1078.8 1307.6 1145 1203.2 1143 1283.9 1231 1277 1328 1245 1307.2 1407 1350.4 1504.6 1360.9 1343 1612.6 1345 1501 1658 1503 1485.8 1385.7 1421 1414.5 1290.8 1485.7 1304.9 1278 1325.1 1404.9 1381.7 1382 1476.7 1339.2 1283 1234 1216.8 1233 1128 1305.1 glutamine_M+03 85 146.4 143 181 100.8 88.4 107.5 202.8 260 338.5 340 213 291 234.3 215.5 214 230 173.4 639.4 687.4 588.3 687.9 638 680.8 618.9 558.6 608.9 584.7 13.9 19.1 21 12 22 3.7 14.9 21 6.2 679 673 563.8 604.4 513 84.6 48 554 578 518 470 518 502 682 598 625 635 510 218 547.4 643.5 729 648 805 691 582.8 398 291 152.5 149 466 328 460 485 488 474 492 415 463 415 36 33.2 18 40.7 625 660 610 616 50 21 17 27 3.7 8 11 4 10.1 25 738.6 771.7 828 734.5 797 702.6 674 742 687.1 651.5 523.3 601.4 614.6 626.7 518.6 566.9 590.8 515 589 489 500.8 465.6 529.6 528.3 472 457.6 543 567.2 521.3 550 631 605.9 645 670.9 667.8 633 639.8 640.9 660.7 635.5 480 495.9 527 530 514 478.6 517 550.7 544.6 511.3 2117 2013 2075 1997.1 2266 1929 1989 1851 1989 2005 2669.7 2282 2395.5 2488.6 2132 2270 2196 2324 2261 2276.4 2015.1 1980.4 2089.7 2383.8 1969.2 2075.6 2108 2252.4 2306.5 2444.3 2965.2 2579 2587.6 2411.7 2425.4 2283 2418 2485.2 2577.2 2425 1614.6 1588 1516.7 1571 1728 1519.3 1647 1654 1581.8 1596.6 1808 1795.4 1892.6 1948.3 1676.1 1698.4 1850 1701.1 1873 1753 1538.8 1406.5 1531 1500 1552.7 1507.2 1354.1 1515.7 1550 1441 1206 1349.3 1167.9 1279.8 1183.7 1067.1 1153 1218 1218.5 1255 1345 1258.5 1317.3 1295.4 1339.3 1368 1411 1371.6 1299 1465.9 1487 1491.4 1612.9 1517 1464.6 1722.9 1471.8 1582 1787 1645.6 1675 302.7 1554.2 1469.9 1400.3 1546.5 1397.1 1418.9 1386 1514.9 1492.6 1501 1691 1533 1450 1401.3 1343.1 1405.6 1242 1475.3 glutamine_M+04 14.2 22.5 53 31 12.5 19 61.2 74.6 56.4 32 80 15.4 42 12.8 39.7 56.6 18.3 74.7 1282 1374.8 1262.8 1395.4 1299 1420.6 1327 1169.8 1287 1236.6 6 2.9 28 29 23 5.3 23.5 7.8 7.7 7.7 1469.9 1508 1274 1417 1235.6 1560 11.9 1.7 12.3 1228 993 1168 1176 1489.4 1419.4 1380 1325 1121.2 443 1246.7 1546 1544 1455 1736 1564 1313 350.9 667 367.8 280 1023.6 706 1075 1118.6 1107 1121 1046 946 931 863 56 16 5.8 8.8 44 1337.2 19 1442 1423 18.9 25.5 5.2 2.7 14 1.6 2.3 44 9 4.8 14.5 1441 1574.3 1693.1 1645 1674.9 1520 1316 1499.2 1469.3 1439.3 1166.9 1206.4 1250.5 1244.1 1176 1164.1 1191.7 1130.9 1301.6 1150.3 1083.4 1030.4 1225 1165.3 1075.7 1078.5 1184.8 1212.6 1145 1238 1410 1389 1494 1499 1430.4 1357.9 1377.8 1468 1426.9 1379.8 1092.6 1128.8 1161.1 1176.9 1174.2 1073.3 1229 1197.7 1189.4 1091 4406 4027 4188 4167 4519 3788.7 3754.1 3597 3673 3745.6 4841 4332 4326 4395.8 4296 4259 4134.7 4344 4313 4233.1 3733.9 3912 3837.6 4405 3656 3865 4024 4181.1 4242.1 4459 5132.7 4814 4830 4494.5 4550 4256.2 4479.4 4533 4547.7 4429.4 3394.1 3340.3 3437 3319.8 3519.8 3189 3523.4 3287.4 3340 3298.2 3724 3714.7 3920 3808.7 3491 3585 3682.1 3589.5 3829 3632 3457.7 3437 3601.5 3535.6 3655.8 3518 3262.6 3569.4 3587.9 3539 2888.3 2953 2808.1 2994.3 2937 2659.7 2733.9 3144 2842.3 2869 3268.9 3037.9 3235 2964 3228.5 3216.5 3291.4 3341.6 3116.6 3319.1 3425 3363.4 3613.8 3534 3355 3819.2 3475.7 3769 4056 3761 3619.9 3390.2 3573 3481 3269.1 3564.4 3431 3335.7 3279 3439.3 3712 3578.5 3911 3565 3378.8 3321.9 3286 3422.3 3013 3450 glutamine_M+05 20.5 10.7 27 19.6 17 23.2 40 29.4 27 28 26.7 21.7 18 19.4 16 39 46.9 39 1153.4 1219.7 1118.1 1211.5 1138 1322.3 1181.6 998.9 1152.1 1096.6 35 4.4 12 38 16 8 24 5.4 7.5 5.6 1271 1261 1030 1153 1007 1289 18 7 1030 798 302.5 312.8 1220.2 1140 1138 1136.9 909 330.2 1017 1225 1234.4 1174 1397 1274 1070 283.7 584 343 256 793 553 858 905 923.6 867 856.6 776 730 741 3 9 50 9 19 1161 4.2 1195.9 4 1159 18.9 51 21.5 14.4 9.2 6.1 15.5 6.2 7.9 2.5 1248.7 1407 1537 1513.6 1512.7 1301.5 1140.8 1337 1274.8 1269.7 995.1 1046.1 1110.9 1054.9 1007.3 1046.9 991.6 980 1131.6 975.9 874.2 880.8 949.2 929 877.4 878 932.9 1014.4 908 989.2 1103 1113.6 1144.8 1173.3 1115.1 1123.6 1147.5 1189.3 1157 1144.4 907.9 891.4 923.3 892 943.8 871.3 947.1 985.9 997 845.8 3855 3490 3666 3570.8 3889 3335 3446 3181 3245 3297.9 4264.7 3781.3 3930 4116.6 3722.1 3752.1 3725 3950 3840.4 3802 3324.1 3357.7 3353.8 3871.7 3257.2 3447 3646 3745.3 3837 3967.8 4726 4454 4277.7 4044.8 4060 3918 4058.2 4119.7 4244.9 4131 2994.4 2953.4 2883.1 2963.1 3038.1 2746.4 3129.4 2842.4 2860 2935.7 3310 3305.7 3378 3422.1 3101.3 3134.4 3141.2 3190.8 3330.4 3151.5 3070.1 2950.2 3188 3135 3279.3 3105 2833.6 3217 3212.5 3018.8 2445 2670.7 2417.9 2540.1 2491.2 2183.4 2278 2681.8 2438 2504 2834.6 2582 2727.4 2562.4 2715.6 2772.8 2819 2835 2657.7 2834 2963.8 3022.5 3171 2970 3010.9 3388 3019.4 3258.5 3453.8 3351 3264.4 3002.6 3054.4 2973 2882 3084 2825 2887 2805 2994.8 3165.7 3168.1 3337.6 3108.8 2961 2902.6 2856.5 2960.8 2615.8 2930 glutamine_M+06 39 15.7 24.1 53 16 29.9 39 33.7 22 36 19.8 13.4 35.2 75.9 49 25.3 86 41.1 852 888.7 832.9 895.6 847.3 952 864.1 768.9 855.6 802.2 59 29.9 46.7 67.3 24.6 25 48 54.7 32.5 7.7 51 891.3 67.7 52 53 928 60 737 23 718 72 83 42 53 82 56 76 48 262 770 24 47 79 62 917.4 63.6 534 41 83 168 575 427 609 640 664 629.6 618 541 559.6 503 31.9 73.7 18 24 43 33.8 40 58.2 802.5 43 12 17.2 48.7 26 50.5 23 37 33.4 52 914.2 1034.5 1082.3 1094.6 1088 943.6 816.7 975.1 940.5 896.2 738.7 762.8 819.2 804 731.7 766.2 764.1 718.1 807 710.7 632 644 724.9 700 621.1 637.4 694.4 748.9 686.1 727 789 810.8 865.8 843 820.4 792.7 810.4 870.1 876.2 795.6 645.1 636.4 650 686.8 678.8 643.7 715 706 747.6 647.2 2581 2431 2451.8 2421.7 2647 2295 2268 2211.8 2212 2276.3 2893.5 2572.4 2769 2705.7 2538 2584.9 2531 2624.9 2588 2655.8 2271.5 2234.2 2284 2617.7 2205.2 2330 2377.5 2516 2588.8 2716 3126 2940.9 2879 2729 2737.8 2621 2743.5 2828.5 2881.6 2755 2027.8 2003.4 2009 1987 2162.3 1851 2151.9 2006.1 2000 1991 2201 2213.9 2346 2295.2 2146.4 2158.9 2238.1 2179.6 2292 2129.9 2099 1980.1 2132.3 2122 2204.6 2031 1868.7 2102.6 2070 1972 1712.9 1769 1667.7 1756 1713.9 1547 1569 1839 1617.9 1676 1884.8 1730.6 1876 1738.1 1840.4 1930 1833.2 1878.7 1773.2 1975.6 2012.7 2006.4 2242 2059.3 2061 2332.1 2078.9 2220.9 2358 2281 2238.7 2070.3 2094.4 2031.3 1923.8 2093.7 1931.5 1869.7 1938.1 2020.1 2162.4 2170.9 2290 2138.1 1957.4 2010 1903 2018.8 1770.1 2027.9 glutamine_M+07 20 17.2 20 17.6 17 11 19.6 25.7 15.8 30 28.9 23.7 22 30.8 38 27.2 26 648.8 724.8 608.6 705.3 645 716.5 663 545.3 704.8 619.3 43 17.3 37 45 8 8.9 26.8 24.1 32 16.4 660 547 582 547.2 40.5 15.7 15 18 39 444 517 525 696 61 48 596 55 213 517 41 697 30 742 31 570 387.3 23.3 186 102.2 440 301 456 53 46 450.1 464 391.3 425 397 17.6 14.2 39.2 16 24 6 14.4 605 12 657 44.3 12.4 37 37 43 47.6 8.3 45.2 43 701.1 777.8 846.7 835.2 822.1 730.8 678.3 743 708.7 652.3 554.8 595.9 622.9 579.8 550.7 572.5 548.8 555 620 502.8 468.5 460.3 522 513 442 504.2 518.4 533 465.1 573.9 592.5 576.8 638.5 594.7 616.2 589 598.3 644.1 623.3 603.5 501.7 500.9 497.9 477 471.6 461.8 495.8 513 547.4 466 1860 1677 1825 1784 1938 1629 1729 1510 1573 1596 2109.3 1846.9 1895.2 2021.8 1818.4 1801.3 1765.4 1864.5 1870.8 1934 1662.6 1638.6 1576 1861.9 1596.3 1698.8 1714.2 1822.4 1835.9 1951 2251.8 2099.2 2103 1984 1998 1923.9 2008.3 2032.4 2078.1 2005 1463.3 1417.3 1458.4 1430.6 1521.4 1350.6 1522.4 1410.5 1433.2 1420.3 1582.9 1566 1688.4 1635.7 1504.7 1547.7 1558 1562 1677 1555.7 1486 1448.3 1560.9 1496 1578.6 1485.7 1328.6 1564.7 1517.2 1442.6 1168.9 1266.8 1190 1195 1195.4 1070.2 1116 1265 1182 1245.6 1383.7 1213.2 1349.8 1235 1326.1 1385 1299.6 1327.8 1276.6 1382 1443 1412 1626.9 1401 1467 1555 1479 1568.6 1690 1586.9 1583 1450.9 1447.8 1427 1307 1392 1358.3 1326.7 1395 1454 1508 1500 1612.9 1496.1 1422 1369.4 1316 1457.9 1250.1 1462.5 glutamine_M+08 45.6 20 49 68 25.1 33.1 32 33.2 32.1 23 17.7 17.9 11 36 13.8 44.4 33.8 24.3 550.4 572 529.4 579 526 599 571.6 502 510.6 536.6 28.4 17.8 16.7 37 11.7 16 20.8 15.7 546.2 564 44 46 28.4 43 46 25.5 10 429.5 384.9 446 451 544 487 507 482 392 197 477 9.6 605 50 653 559 491 316 252 156 93.9 331 240 355.9 363 391 403 406 369 357 328 25.1 15.9 2.5 46 535.5 525 14.2 527 27.8 28.5 50 11.3 28 14 13.8 7.2 5 11 26 569.7 639.4 696.7 685 674.3 592 543.3 580.6 590 585 485.7 485.1 485.9 499 467.5 510.3 475 430.2 513.2 452 382.6 376.4 440.4 405 388.3 375.2 429.1 505 418 461 505 467.4 509.9 521 496.9 481.4 491.3 529 525 517.5 410 428.1 409 415.9 405 402 415.8 434 459.9 394 1406 1275.2 1371 1346 1490 1230.6 1273.6 1215.8 1188 1226.3 1481 1404 1456.6 1497 1445 1370.8 1384 1382.5 1378 1490.8 1280.2 1213.8 1238.3 1402.5 1211 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9427.6 10968.3 10274 10114 9237 7976.8 9805 4302.5 7665 8039 8466 8145 7248 6963.5 6018 5607 6103.7 6613.2 6354 6573.7 5792 5749.7 5740 5870 5806 5734 5873 5797 5842.3 5919 6160 5918 5905 5705 5878 6041 5318 5987 6641 6479 5876.3 5809 4768 5726.3 5720 5122 4503.7 4765 4987 4889 4939 5014 4859 5139.8 5747 5463 7302 7204 7444 7470 7160.7 6926 7310 7486 7539 7805 7378 7498 7487 7777 7280.8 7377 7466 7828 7148 7528 7060 7044 7223 6841 7211 6558 6915 7130 7174 6543 8654 7744 7884 7857.3 8581 7130.3 7341.5 7807 8340 7519 9645 7797 8319.5 8729.3 7960.7 7836.7 8190.7 8312.3 8608 8179.5 8523 8884 8997 9963 8537 8783 8796.8 9099 9296 10536 10437 9119 9106 8607.9 8702 8456 8551 8676 9315 8738 6161 6126 6238 6221 6521 5843 6634 6297 6131.1 6300.7 7324.6 7118 7254.3 7400.7 6689 7036 7256 6715.3 7109 6877.3 10631.9 9913.4 10911 10756 10726 10638 9662 10535.4 10836 10479 7829.5 8147 6901 7678 7898 6355 6373.3 8475.8 7470.8 7649 8975 8822 8614 8134 9196 8753 8901.1 8893.7 8870 9645 13057 13004 14269.3 12576.8 13290.8 14947.3 12910 14112.3 15360 14484 12670 11836 12685 12191.3 11743.3 12747 12042.7 12058 11119.7 12281.5 12701 12712.7 13406 12735 12299 11981 11803 12228 10467 12476 histidine_M+01 17259 20067 18578.3 20154.7 20544.7 19498 17873.4 19739 20631.1 25161 22323.3 20917.9 21113.3 17594.3 20184.3 19157.5 19980.3 21089 2718 3078 3249 3171.3 3244.4 3461.3 3067 2877.5 3241 3066.7 3351.5 3742 3672 3664.7 3501.2 3768 3558 3825 3152 3314 4493.7 4300 3551 4071 3763 4460 3719 3819.7 3971.7 4074 7233 7177.7 6164 6414 5899 6013 5793 5581 1140 5696 4706 4499 4644 5755 6458 7170.7 6848 6643 6064 5401 6209 2747 4900 5051.4 5351.3 5144.9 4627 4482.3 3870 3529 4035.8 4311 4153 4262 3753.7 3736.7 3763 3823 3746 3797 3873.5 3849.1 3837 3945.5 4172.1 3947.8 3900 3784 3964.6 3992 3760.7 4049 4463 4545.7 4010 3909 3188.9 3901.8 3839.6 3614.8 3024.3 3265 3222.7 3240 3407 3456.5 3297.9 3595 3732 3577.3 4571.8 4584 4725 4718 4544.3 4429 4630.3 4693.9 4700.6 4823.4 4579.8 4635 4733 4704 4561.9 4460.5 4650 4749.5 4547.4 4747 4225 4312 4511 4166.2 4595 4079 4255.5 4560 4480.7 4008.1 5377 4752 4890 4792.2 5421 4433.2 4618 4509.8 4934.9 4695 6399.3 4980 5557 4914.8 4422.2 4251.7 5309.8 4846.4 4404.5 4879.3 5187.7 5341.4 5425.3 6149 5036 5427 5515.6 5554.3 5627.7 6425.3 6730 5826.5 5813.6 5642.9 5552.1 5550 5492.1 5658.2 5997.5 5630.8 3947.3 3775.3 3833 3909 4104 3637.5 4289 3904 3883 3986 4526.7 4526 4674 4709.1 4149 4504 4613.7 4212.3 4512 4333 6503.2 5950.7 6512.5 6460.3 6563.3 6208 5835 6450.8 6589 6270.3 4712 4949.5 4167.8 4622.3 4745.2 3893 3744.2 5115.5 4098.9 4628.2 5306.3 5300 5138.4 4821 5608 5258.9 5422 5487 5208 5866 7796.1 7864 8610 7555.7 8012 9046 7736.3 8405 9315.8 8680 7797 7178.3 7701.7 7390.3 6990.3 7685 7180.8 7186.7 6538 7280 7942 7721.5 8055.3 7770 7374.7 7181.3 7018 7412 6178.6 7510 histidine_M+02 7405 8700.3 7913.3 8660.3 8858 8419 7626 8506 8879 10657.4 9583.9 9033.8 8887.2 7504 8688.7 8329 8627 9036 1101 1293 1330.3 1371.5 1346 1483 1313.7 1197 1307.9 1228 1394.5 1542 1541 1604 1491 1576 1559 1634 1297 1384 1758.3 1760 1460.8 1706.2 1529 1875 1551.8 1559.5 1672 1649 2921.7 2995.3 2590 2749 2408 2492.7 2417.3 2333 491 2345 1877 1887.3 1884.8 2387 2735.3 3035 2811.5 2807.7 2555.7 2297 2532.9 1119.3 2023.3 2164.3 2254 2197.7 1858 1912 1626.8 1500 1649.6 1798.4 1727 1810 1533.8 1547 1588.7 1605 1485.3 1609 1542.3 1606.4 1616.3 1656 1729 1605 1620 1577 1603 1649 1556.3 1673.3 1978 1875.4 1605.2 1632 1310.6 1667 1622 1479.7 1302 1339.2 1372.3 1403.9 1458 1436 1435.5 1514 1552.6 1511 1947 1927 1951.3 1954 1863.5 1848 1964 1979 1986 1982 1884 1894.3 1981.3 2038.7 1931.6 1896.5 1925 2054 1962 2040 1742.9 1838.3 1907 1768 1851 1763 1815 1783.7 1873 1648 2231.3 1996 1958.4 2052.6 2273 1866 1923 1935 2068.3 1901 2656.4 1834.2 2050.9 2422 1816.4 2160.9 1774.5 2059.3 1642 2344.3 2180 2311 2274.9 2613 2139 2252.4 2268.3 2294.3 2375 2705 2810.2 2475 2390 2352 2326.2 2317.4 2405 2422 2580 2384 1623 1587 1626.7 1656 1740 1617 1824 1628 1608 1705 1916 1853.1 1926 1981 1753 1848.3 1904.2 1745.3 1954 1752 2762 2503 2692 2756.8 2760 2628 2417.1 2723 2751 2630 1938.7 2078.5 1686.4 1941.5 1952.7 1634.9 1582.2 2193 1669.4 1992 2192.4 2152.6 2215 2022.2 2332 2156 2321 2247.5 2154.9 2452.5 3280 3300 3655.3 3122 3362 3902.3 3272 3555 3931 3646.3 3249 3006.3 3263 3036 2941 3263 3041.3 3004 2785.7 3060 3401 3203.8 3393.3 3229 3111 2996.7 2912.5 3104 2594 3144 histidine_M+03 2412.8 2961.4 2641.6 2880.1 3004.8 2771.5 2510.6 2684.3 2910.3 3584.4 3124.5 2915.3 2787.4 2340.6 2727.6 2587.5 2721.7 2833.5 384 419 448.3 440 420.4 512 478.7 412.3 448.9 437.3 417.3 488.3 528 546.7 517.4 526.6 519.2 585 386.5 470.5 551 549.6 444.9 560.5 509.9 612 523.5 535 595.4 536 986 950.9 877.1 939 835 862 844.3 791 143.7 829 647.9 677 637.3 830 948.7 1018.5 976.4 1000.5 838 771.5 802.5 369 687 715 735 715.3 654 683 539 467 548 606 541.3 566.8 521 535.3 513.4 552.7 491.9 527.3 514.6 522 509 545.5 592 524 528.1 490.2 498.9 519 504.7 537.9 646.8 601.4 542 512.9 425 536.1 517.5 508 445 484 450 474 487.3 458 444.8 521 499.6 511.8 586.4 617.6 640.7 611.4 613 620 584 561.7 663 611 617 581 633 656.5 653.3 634.3 609 617 633 609.5 529 542.2 572.6 560 579.8 512 581.5 584 555.8 536 719 592.5 623 655 728 646 572.1 569.7 665.3 618 868 640 739 625.4 569 582.7 772.1 770 763 503 748.8 728.7 734 865 657 668 684 711 706.4 837.4 924.8 806.3 813 794.6 758.8 804.7 799.3 800 841 789.1 476 477 515.2 517 538 507.8 590.3 568 518 544.2 610 590.1 634 625 556 575 634 529 594.9 546 863.4 783 893.7 867 849.1 813 748.5 822.2 878.3 820.1 605.6 613.2 509.7 588 593 489.4 476 715.3 541.8 592.3 691.5 646.2 700 642 687.5 700 689.5 652.3 705.2 750 1027 939.5 1130.6 946 956 1115.9 1010 1072.9 1153 1082.5 1011 920 1026.8 928 917.8 953.4 869 903.5 822.3 926 995 1004 984.3 1038 949.3 885.4 894 912.6 794.6 911.5 histidine_M+04 692.3 843.2 747.5 778.3 800.8 800.1 680 712 749.6 218.4 72.4 112 674.7 564.8 668.5 682 690.7 768.1 76.6 139 141 133 112 134.2 107.4 76.5 95 110.5 117.3 130.5 145.2 151 174 126 144.5 171.4 114 149 157.6 153.6 85.2 177 116 149.2 150.6 133.2 137 124.1 279 237 270 266 232 229 265.2 200 17.7 241.5 172.7 175.2 198.5 236.6 237 305 297 309 211.8 247 225.2 100.8 157 171 171 183.6 178 200 153 157 116 149.3 133 179.6 143 163 168 107 105.1 152.2 132 160 141 133.8 132.1 167 100.9 143.2 131.1 131.5 118.1 125.7 161 161.8 164 178 84.2 106.1 146.6 149.4 104 141.3 127.1 123.3 123.8 116 94 127.3 80.1 139 145 146 130.5 133 137 203 152 138.8 136 151.2 121.1 136.2 167.9 182.6 159 148.4 154.9 166 149.2 174 143.8 150.8 127 145.4 147 149.2 136 125 146 137.1 190.3 185 169 164 189.1 165 154.8 152 143 105 214 168 202 151.9 172 189 178.7 204 228 215 183.1 198.4 193 194 147.8 204.9 171 175 155.3 217 267.6 201.6 159 209.1 172.9 226 185.6 217.8 247 217.8 113.5 77.3 111.3 142.3 173.4 120.7 171 124.1 139 135 201.2 161 181.7 154.2 145 140 171.9 137.7 180.8 119 230 227.4 213.4 203 194 160.1 227.4 229 206 223.7 124.7 143 138 133.2 121 151 116.6 192.4 140.9 179 151 170 188.2 208 182.5 190.4 188.7 186.3 145.5 183 215.2 267 318.9 229.5 247.1 267.3 245 268 306.4 263 244 213 311.6 244.7 195.9 211 204 245 182 236 255 249 244 225.1 220.3 183.7 205.6 260.8 204.3 240.4 histidine_M+05 197.1 189.5 187.9 247 194.1 183 173 253 180.4 461.7 446.9 384 123 156.1 209 189.4 186.1 181.4 22.3 28.1 70.5 35.2 25 35 59.4 10 47 43 41.1 55 40 67.3 72.5 52.5 40.1 95.2 45.1 35.2 31.4 26 76 34.1 53.8 60.8 56.8 65.5 79.3 49.2 68.6 71.1 133.4 140 139.1 130.5 101.7 48 138 62 92 78.5 48.6 92.1 130 148 146 134 116 41 54 38.9 55.3 57 70 70 52 40 64.5 42.7 48 31.6 65.4 44.2 65 56.2 27 43 30.6 21.7 56.3 25.4 47.5 56.1 64.1 35 33 64 33 52 32.8 37 63.5 34.5 43 16.5 17 22.2 33 15 48.1 19 47.5 49.4 45 12 32 15.9 59.8 35 50 47 15 34 19 49 39.4 54.3 25.6 45 13.5 54.5 25 79.3 57.2 25 22.8 88 20 22.9 26.7 33.6 22.1 18 28 24 31.9 31 51 56 75.6 71 25 80 40.4 19 51.1 27.9 48 43 22 76.6 60 17.8 38.3 53 20.4 43 54.8 69 68 75.2 58 62.6 24 52.6 60.4 71 60 54.4 60 41.8 45.2 93.4 67.8 114 75 80.3 18.9 38 38.1 39.8 22 64.2 37 92 69.2 59.5 44.4 12 55.9 70.8 52.7 41 56 50.9 18 36 47.8 24 74.8 18.7 38.3 46 49.6 51.1 66.9 43.7 17.1 42.3 45 18 20 49.6 22.2 29.7 19 64 47 37.7 52.9 46 18 28.7 45.6 19 88 69 80 60 90.6 46.3 46.3 55 78.3 69 47 89 62 79 57 55.4 56 19.5 75 29 67.7 47 30.7 57 57 35.2 28 29.1 33 63 62 histidine_M+06 75.8 20.1 70 91 55 91 25.9 46.9 284 373.1 305 335.1 32.6 50.6 32 57 29 73 28.9 29.5 30.8 32.8 30 28.3 15.2 32 22 17.1 19 32.2 50 33.2 28.4 30 27.7 32 5 7 21 36 18.9 44.1 36 52.9 18.8 30 35 72 62.6 48 77 57.2 55.3 39 46.5 30.3 34.9 20.4 23 46.8 68 62.3 73 56.2 67.6 13 26 31.6 28 42 22.5 45 46.6 27 29 22 27.8 33 38.6 26.8 26 44 22.6 28.2 20 29 33 15 44 13 21.5 39.8 26 26.1 37 63 47.3 29 42.9 27 23.6 37 40 24 18.9 12 17.7 23.6 9 17 8 7 40 19.1 26.1 21 14.6 29 31 35 41 39.4 24.6 26 11.4 30.9 27.7 30.2 28 17.3 18.2 60 28.7 9 18 20.3 36 45 11.6 23.1 22 35 22.5 13.6 30.9 22.8 26.4 28.7 23.7 21.3 20.7 32.5 19 7 26 53 23.4 35 40.2 31 51 47 30.1 61.1 53 67.5 44 27.3 26.3 24.6 20.7 54 36.9 26.1 21 28.2 28.1 31.6 36.1 26 18 20 42.6 19.9 38.4 33.5 16 23 24 45.6 26.9 42 24 28 23 55.2 20 19.1 33 29 22.6 12.1 12 22.3 9 9.6 8 39.4 17 30.7 42.3 14 18 40.5 28.1 10 16.7 22.6 27 23.8 38 18.1 17.4 26.5 50.7 20 25 76 23.8 10 24.5 36.7 55 27 42.5 21.3 23.2 8.7 20.5 21.7 68 23 31.3 82.4 32 15 40 38.7 45 16.2 20 17 21.1 48 30 23 22.2 53.4 27 17.9 histidine_M+07 22.7 26.7 33 12 22.9 23.5 11.2 22.7 38.9 223 225 193.8 26.2 31 46 58 19 30.2 23.1 47 21.5 25.7 27 34 24.7 22 37 17 13.7 36.9 25.4 45.3 24 18 44 76 16 30 10 22.4 21 49.8 19.2 11 51.4 53.2 47.6 56.3 19.7 49.9 67 86 58.9 92 59.7 90.3 38 44 26 58.4 72.4 37 31.3 72 56 87 18 100 36 16 70 33 48 48 106 55.4 10 23 9.9 33.8 26.6 25.5 18.3 24 27 20 27 20 31.8 28 25 23 14 39 12 24.5 27.9 30.3 52.5 40 41 20 45.4 40 17 12 36.3 16 28 10.2 30.3 22 30.6 35 29.6 21.4 33.5 35.1 18 10 29.9 27 19 32.8 57 11 38.9 28 19 18 41.9 12.1 40 40.4 32 39 25 19 11.1 27.7 31.6 39 20.3 20 18.7 29 42 32 21 14 43.3 35 36 22.9 42.9 37.4 21 11 19 68 28 29 30.4 12 54 45 11 30.9 48.1 18 44.1 10 57 26 18.8 20.8 17.2 23.2 26.3 35.5 69.8 49.4 18 46 30 25 23 14.4 32.6 30 34.4 56 59 40 67 71 30 77.9 34 31.4 28.2 43 69 114 37.5 37.7 10 10 15 39 48 24 35.4 29.4 37 19 28.8 12 33.5 29 42.1 24.5 42 21 18.1 24.7 6 15.6 43 33.2 48 38.4 32 56.7 65 44.1 36 92 46 43 113 92 37.2 23.7 27.6 53 42 86.9 71 34 21.9 19 19 29.6 34.2 25.7 26.9 28 27 18 25.9 37.7 histidine_M+08 7 17.1 9.7 6 30.3 89 30 105 150.8 118 112 10.4 21 19 16 21.7 57 51.7 24.1 46 37.9 26.3 15 54 33 16.3 26 16 35.6 19.4 27.4 17 36.7 17.3 21 32 25 32 26.6 13 36.2 42 22 38 25.1 58 61 101 38 100 45 84 42 85 32 17 24.5 19 67 58 85 152 83 66 37.8 34 34.3 25.3 63 55 37 85.9 53 24 31.9 32 17 11.1 40 17 44 24.1 14 17 29.2 21.9 43.1 11 13.8 20 26.4 17 17 55 53 17 38 33.7 51 22 21.9 30.5 21 16.6 14 29 6 30 17 36.2 24 10 11.1 28.3 29.9 18.2 39.3 24 17 22.8 20.1 31.8 36 35 36 24.8 47.3 22 19 34 51 22.1 31 13.8 22.1 29.8 25.6 22 16 28 12 24 30 39.7 41 35 42 39 18 33.7 17 60 24.7 18 23.4 29 32.4 26 36.6 43.6 18.6 42 19 49 29.9 27.2 23 34.6 27.7 20.8 17.4 12.9 41.2 40 52.4 21.3 31 18.8 30 29.4 15.1 17.3 37.3 53 21 39.7 33 9.8 34.7 106 100 56 37.8 53 64 54 54.6 35 16.6 14.8 35 37.5 15.7 8 22 24.7 27.7 25 22.3 18.2 19.2 26.4 23.6 21.7 14 16 15.4 38.8 44 20.6 42 43 61.7 34 19 39.5 52 17 22.6 25.2 56.2 31.3 28 69 36 24 33.7 32 68 42.6 22 36 20 21.3 17 26 33 23 15 22.4 18 30 26.5 histidine_M+09 24.8 22.5 36 20.7 25.6 17.8 64 73 92.3 133 137 77 7 19.1 35.8 26.5 18.4 100 20.4 29 34.6 7 54 10.2 41 19 36.6 21 23 36.4 10 18 16.1 21.7 42.3 54.6 9 24 24.6 30 14 44.4 15.9 43.4 17 18 57 15.1 44 66.6 76 25 96.5 20.5 94 68 112 47.5 30.9 31 46.4 63.2 46 101 32.9 89.3 51 61 72 16 59.8 65 74.5 45 63 31.2 12 25.4 20.6 25.4 8 23.8 15 37 20 28 33 28 27 17.9 21.5 21 39.8 15.6 22 16.3 27.4 38.2 26.2 19.2 32.5 32 15.5 16.3 52 22 17.2 25.3 20 17 15 34.7 51.1 36 23.8 22 25 17 45.1 28 33 20 44 36.1 13.2 22 27 21 25 38.8 14 18 22.9 38 52 17.3 31 32.9 33 34 54.9 14.2 22.9 34 25 26.7 28 25 27.5 20 19.4 38.1 46 19 27 43 24.8 21.4 50 30 43.1 31.7 21.6 7 40 20.2 27.8 13 40.2 16.9 19.8 36.4 42.1 11.6 21.3 19.2 67.5 12.7 26 48.1 25 24 9 17.6 15 9 37.3 23.2 46 25 9.7 47.4 21 33 73 40 19 32 25 52 44.2 12 10.9 24.3 41.2 20 26.7 9 33.7 36 20 20 25 36 17.4 35.7 49 38.4 13 28.3 12 14 30 28.4 19 22.6 17 20 26 15 33.8 36 17.6 35.7 61 22 42 15 17 53 18 35 33 39 58 23 36 40.6 37.4 30 37 16 19 25 17 25.9 27 29 22 34 48.7 citric acid_M+00 20202 24403.6 21927 24532 25661 21873 22118 24926.6 26477 31850 28526.5 29215.1 25916 23091.7 25413 26101 26699 27557 61.1 73.2 50 27 47.2 38.8 40.6 42.2 42 27 202.5 200.6 177.4 183 181.4 181 177 177 161 192.6 150.1 148.8 140.6 133.5 112 165 131 106 120 96.9 2853 1278 720.3 417 413 334 299 335 89 369 225 191.7 203 204.3 249 313 294 289 203 240 2299 476.5 674 475 362 348 291 244 185.9 209 143.5 148.5 134.9 130.4 118 94 119.1 138.5 96 105.1 89.2 70.5 92 100.3 94 103 118 98.6 89 104 354.2 364 459 404.7 397.8 337.8 330 347.3 376 288.9 104.8 71.8 104 93 119 116.5 89.9 101 130.4 69 163 160 161.7 188.5 134.4 142.8 137.4 150 149 196 139 112.5 109.5 149 115 111.5 118 79.4 89.8 131.2 108 122.2 146 139 155.3 129.4 128.9 128 126.6 118 475 412.5 433.3 429.2 384 366.9 397 421.5 459.7 411.6 286.2 314.9 379.4 348.4 310 302.2 296.1 323.2 297 308 287 270 287 310 275.7 300 334.5 318.7 304 380 298.3 261 266.9 212.1 253 215.3 247 194 213.3 186 183 166 170 123.8 150.3 142 134.1 136 133 161.6 202.1 159.9 120.6 167 159 153.7 128 178.6 146.4 141 226.2 200.9 226.7 206.1 206 227 217.3 188 213.2 208.7 1484 1502 1242 1434 1423 1204.6 1097.5 1530.4 1361 1279.8 161.8 167.4 224 166 146 129.9 157 197.7 161.3 213.5 114.3 73 94.9 107.9 131 135 95 128.2 111 130.2 126 142 101.5 71.8 131.4 186.5 126.9 149.8 138.8 196.8 112.3 81 64 55 87.1 48.8 82.1 97 72.6 99 citric acid_M+01 20982 24834 21859 24391 25292 21414 21684 23338 25297 30436 26784.2 25629.8 22904 19345 22169 22055 22588.2 23670.3 50 56.4 57.3 60 64.4 35 22.6 37.1 60 29.7 221.8 204.9 153.9 165.8 157.4 189.4 175.2 170.3 149.6 198.7 151 139.3 145.6 152.2 91.1 168.7 103 111.4 88.6 124.4 2928.4 1310.3 730 462 454 400 333.9 364 95 392 221.9 190.8 204 201 259 286.8 320 333 272 281 2292 462.7 681.8 432 407 344.2 290 256 188 176 163.2 150.6 142.1 140 100 100 124.8 138.5 93.9 101 135 81.6 133 96 92 102 122 96.2 94.9 79.6 358 386.8 432.9 428.2 388 355.1 314 343.6 383.7 346 102 107.9 100.3 110 110 121.8 101 121.7 118 61.7 219 193 172.7 166.7 144.2 143 134 155 118.9 176.5 129 117.5 98 118.2 105 115.5 104 109 88.5 148 139 110.6 107.3 141.3 163.2 124.8 131.3 120 131 106.1 443 388 453.6 443 403 326.1 395 336.1 381.3 411.2 287.8 266 352 331 320 286.5 331 316.3 278.7 281 224 256 233.9 303.3 233.2 233.3 286 262.6 284 322.6 283.3 242 253.3 233.3 270 214 255 226.4 213 217.5 149 132.9 151.8 103.3 136.7 103.7 120.9 118 123.2 140.2 186 166.1 137 155 111.9 139 105 143.3 125 130 202.9 177.6 180 198 203 198.5 160 176.9 184 189.6 1275.6 1339 1069 1223 1194 1057.5 968 1349.6 1168 1142.5 138 122.5 178.8 144.2 137 121 152.6 161.5 165.6 138 78 89.7 104 90.7 96 131.5 39.7 111.6 101 114 122.1 128.5 112.3 111 111 169.9 111 117 150 138.7 102 88 71.4 86.7 85.6 76 48 72.7 62.4 74.8 citric acid_M+02 10804 12907 11305.3 12694 13237.7 11115 11162.4 12186 13147 15815.5 13422.8 13644.2 11862 10086 11342 11510 11652.3 12315 37 50.1 33.6 58 38.3 20.4 14.3 28 37.9 36.5 130 95.8 71.9 68 93.1 109 89.4 93 60 71.8 75.7 82 65.9 32.1 32 69.8 69.1 14 32.8 39.6 1460.1 667 387 242 248 189 192 200 13 225 110.3 83.1 114.8 84.8 139 237 224 216 178 164.8 1181.3 244 380 281 177 202 162 137 103 111.8 83.8 80.6 75.6 46.6 61 14 53 61 59 65.5 71.8 39.2 104 51 51.4 56 57 72.6 48.2 30.9 209 209 203.2 203 238.6 165.8 177 225.2 207 152.2 49 77 17 55 75 64.8 22 87 87.3 44 90 82.4 111 80 63.3 84.8 86 71.2 88.4 97.6 58 69.7 36 64 68 59 52.4 43.2 55.7 80 17.3 79.9 68.5 62.1 43 70.2 57.1 74.6 93 41.7 223 205 195.4 220.3 221 168 208.1 174 204.7 213.6 115 117.5 191 186 142.1 69.8 177 195 20.7 107.2 97 160 117 143.6 123.4 128.6 136 150.7 154.1 175.8 138.9 138.8 121 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66 69 87.3 107 95 62.7 61.1 67 101 85.5 98 62 77 15 33 64.4 56 28.5 48.7 61.7 51.3 43.4 37.7 31 60 65.3 55 35.8 44.2 63.7 44 49.1 53.7 54.1 49 29.5 41.5 67 59 89.5 18.3 44 8 66.3 63 40 79.1 24.6 72 19.3 258.1 195 188 240 144 185.8 207 156 249.4 137.9 207 163.6 203.2 204 183.7 118.6 244 172 133 218 31 50 91 48 67 142 42 116.5 62 175 235 240 197.4 61 265.4 66 138.2 114 201 69 173 161.4 148 130 144 176 152 171 62 133 206 161 191 213 154 180 26.6 174 188 161 101 93 137.4 145.1 14 23 132.4 90 112 125.3 103.9 122 28 86.3 77.7 121.9 16 116 169 153 63 136 166 130.4 140.8 189.3 149.1 190 87 114 133.1 138 179 171.4 170 96.9 141 21 77.7 60 119 149.5 204 141 125 144 159.1 130.1 167 130 139.6 132 203.4 19 109.6 100 114 125 103 121.4 tyrosine_M+08 88.5 16.1 67 57 85 24.1 35.9 93.5 181 111 121.7 79 28.9 85 20 111 79.5 39 57 14.6 22 67.8 20 56 34 39.3 27 46.5 22 20 38 42.8 42.3 16 13 44 75 61.8 56.2 42 12 39 32.4 51.3 18 55 34.8 17 38 41 36 63 35 31 11.2 10 14 45.4 46 22 81.7 15 67.2 52 55.5 55.4 5 33 46 68 10 41 33 37.6 11 28 53 28.9 36 24 31.2 46.8 44 48.4 28 51 45 45 12 50 46.5 13 59 14 54.7 50 83.6 55 88.9 18 54.6 42 33.5 56.3 56.3 47.1 48 29 15 17 16 46 77 61 52.4 30 61.5 42.6 25 26.6 48 12.7 65 7 21 96.3 69.2 35.3 30 64.5 24.1 60 140 62.8 79.5 69 29 24.9 37.6 93 46.4 18.7 87 50.8 54.8 49.6 96 137 41 114 81 23 84 127 87 64.5 14 79 27 131 76 28 56.8 52.6 38 38.5 103 27 41 65 83 80.9 17.2 58 79 26.8 88 14 196 88 12 29.7 23 52 75 80 47.9 64 66 71 27 25 83 52 22 62.8 116 23 119 67 17 59 69 47 61.7 60 30 69 53 22 78 28.2 19 46.4 22.4 61 51.8 26 44.2 29 6 24.6 58 29.7 53 20 28 32 36.5 24 56 40 29 11 46 21 18 31 20 40 64 6 12 27.5 9 48 40.8 40 62.4 4 17 23 27.9 25 25 45.9 8 30 3 39 43 122 39 tyrosine_M+09 35.8 145.5 468.2 603.5 463 598 440 366.3 675.5 1337 1115 1212 14.9 723 567 689 723 805.1 1211 150.6 91.5 112 48 210 157 202.8 39.2 135 198 178 291 232 149 195.4 257 17 201 254.6 198 215 92 122 193 97.9 159 170 21 164 403 375 202 22 35 22 244 90 148 62.9 168 174 26 94.7 89 187.1 222 139.8 157 128 138 182 199 130 157 83 51 98 158 79 259 67 449 341.4 379 56.2 309 235 95.9 110.8 451 181.7 144 412 486 302 269 196 195.7 156.3 53 36.8 91 115.6 112 89 92 39 40 94 229 101 145 191.6 610 253 97 624 31 615 105 287.8 168 69.6 103 29 218 127 140 108.8 84 79 115 1052 1170.1 1933.7 1940 71 707.5 2896 1373.3 87.7 618.8 313.5 379.5 489.5 3141 1404 3081 138.8 161.9 1600 241.4 3957 3915 4039 3618 3902 3840 2 976 401 402.9 221.5 533 1189 870 498 472 66.8 1654 646 328.4 453.2 615 1154 335.4 1928 1647 311.7 2096 1262 1300 594.4 2136 2198 1343 2455 1242 2302 1177 116 1792 2487 1840 18.2 200.3 680.2 165 98 584 1913 2089 tyrosine_M+10 388 529 22.1 481 366 437.9 307 330 465 987 799.9 804.4 30 449 404 387 482 514 595.1 541.4 303.8 575 530 358.8 339 201.2 356 342.3 303.8 565 368.1 540.7 428.9 433.8 215.7 405.7 344.7 601 372 505.6 831 445.8 434.5 491.5 542 399.1 370.3 327.5 474.5 850.3 1534 1551 1484 677.2 626.4 612.8 127.4 606.5 626.4 497.9 456.4 562.7 622.5 746.1 781.1 837 728.8 628.5 943 209 454.3 451.1 1285 475.8 419.3 331.3 404 226.8 538.6 811 398.7 425.5 389.8 404.2 454 497 425.2 383.6 33.1 354.1 572 518 362.8 481 229 312 354.9 501 386.3 786 847 455.7 401.4 355.3 283.2 372 353.3 360.2 455.6 484 591 531 493 255 414.6 412.4 339 89 407.7 354 300 299 277 332 77 326 297 231 340 329.3 331 382 427 223 372 340.7 404 425 250 149 281 281 158 212 291 278 278.8 187.9 1825.3 2034.9 2396.6 3582 3729 2092.2 2121.4 1992.9 2372.4 2346.2 2714.2 2376.3 2581.5 2470.5 2440.5 2417.5 2506.6 2319.2 2361.7 2216.3 936.7 3447 2145.2 2621 1521.2 1682.2 2459 2040.3 1520.4 2133.5 2170.1 4540 4519 4379 4220 1941.8 4069 4209 3799 4106 1595.2 3132 1581.2 3012 2214.7 2058 2187 2174 1641.6 1666.6 2653.8 2073.9 3349 2450.7 2040.5 3008.8 2489 2056.1 3103 1992.7 1611.3 1578.6 1694.3 1661 1936 1577 1629 1595 1618.6 2048 1731.4 2437 1308.2 1805 1562 1227.7 1214.2 1776 1652.9 1785 1684.9 1836 1829 2014 1917 1699.3 1908.6 2186 1896.8 1789.4 2388.6 2330.4 1867.4 1768.5 1980.6 2095.6 3245 3572 2494.6 2324.6 2102.2 2400 2027.7 1942 1971.6 2218 1826.2 1504.3 1759 1878.1 2055 1417 2146 1481 1364 1483.9 1383.3 1506.3 1416 1429 tyrosine_M+11 8.5 226 185 164.8 184 155 126 19.6 198.3 428.4 331.5 368 10 29.4 171.8 189 30 232 782 437.7 426 388.2 355 580 344.7 316.8 428.3 346.2 435.6 521 530 469.9 480.1 558 508.4 420.8 375.5 567 613.9 524.3 422.7 517 430.5 654 524 440 537 384.7 536.2 576.8 721.3 860 532.5 725 722.6 615.2 119.5 769.1 615.2 576.6 562.4 943.5 713.2 1359.2 553.3 798.2 854.6 601.9 596 265 520.8 511.4 633.1 710.8 627.8 824.4 460 631.4 564 682 495.4 507.2 456.7 475 423.7 541 430 397.5 462 484 430 473 490.9 412 492 468.6 441 423 354 556 557.2 482 439 396.7 369.7 406 422.8 453.7 436.8 380 409 378 422.3 462 410.2 399 392.5 299 250 330 224.3 214.3 297 243.8 325.8 247.4 219 180 282 371 349 345.6 379 331 398 299.9 325 331.2 202 159 148 167 77 88 172.5 214.7 158.8 124 3049 3104.5 2528.6 2568.5 3093 2306.5 2408.1 2497 3020 2425.1 3053.8 2686.9 2742.9 2760.8 2645.9 2607.8 2617 2590.1 2667.9 2511.8 2193.3 2287.8 2652 2416.9 2240.7 2273.5 2242.2 2412.3 2567.8 2752.7 3109.4 2824.6 4102 3284 2596.8 3497.8 2503.9 2513.2 2666.2 2762.1 1934.2 1922.5 2216.3 1850.1 2754 2311.6 2053.2 2602 1832.5 1957 2654.5 2318.4 2884.3 2980 2559.6 2455 2186.8 2820 2026 1827 1866.2 1585 1795 2146 2002 1764 1761 1718 1846 1679 1651.1 1822.3 1630 1803 1683 1531.1 1251 1755 1780.1 1800.7 2482 1928 2152 1953.3 2245 2502 2272 2329.1 2089 2788 2042 2511 2613 2021.7 1883 2876 3299 2176.7 2696.4 2079 2992.9 2306.5 2534 2752.3 2260 2528 2494 2348 1925 2104.3 1906 1637 2223 2161 1769 1788 1782 1907 1593 1784 tyrosine_M+12 59 9.5 74.6 51 33.2 29 46 47.5 21 185.6 136.2 29 44.9 54.6 68.3 18.2 58 417 305 187 283 187.8 290 228 247 226 214.9 281 340 346 334 241.1 248 319 308 301 270 354 297.2 260.1 294.5 284 350 322 204 274.8 268 328 499.7 702 674.3 424.1 478.6 441.7 646 115 658 389.2 352.7 404 454.6 631 598 458.7 772 481.3 507 368 173.6 444 358.2 350 409.5 441 315.9 281 267 306 307.8 307.8 308 265.2 290.6 286.7 343 245.1 220 230.8 259.3 244 288 306 237.9 304 240 205 243.9 295.1 370 311 268.9 253.3 295 227.8 262.5 222.6 231.3 321 249.8 277 279.8 309 198 272 215 209.5 241 151.5 124.2 199 114 119 142.1 202 23 134.1 169.3 227 149.4 236 201.8 154.1 147.9 222 166 179.4 252 116 84 122 142 138.2 64 110 98.1 149 67.8 1613 1651 1515 1567.1 1682 1266.2 1604 1283.1 1360.5 1490 1665.8 1364.8 1520.4 1559.4 1441.4 1403.2 1417.9 1459.1 1422.4 1329 1374 1474 1530 1694 1505 1543.6 1358.8 1333 1461 1765 2268 1927 1863 1523.9 1757 1467.1 1729 1765 1515 1545.1 1064.2 1258 1136.5 1214 1133 1147 1282 1146.5 1067.3 1263 1358 1248 1312 1404 1154 1316 1375 1257 1137.4 1270 1081 902.5 1024.6 923 971.6 1067 943 996.3 1085 1011 920 925 737.7 868 935.6 825.6 644.6 1063.9 865 993 1230.7 1086.6 1189 1180 1131 1295 1314.1 1266 1208 1339 1374 1442 1548.7 1393 1386 1677 1381 1491.8 1725 1508 1362 1477 1409 1317 1253 1430 1128 1281 1062 1100 937 1075 1289 1116 1029 865.8 928 1084 868.4 931.6 tryptophan_M+00 12150.3 16554 14564 16136.7 16056 15522 14048 16922 17851 22975.1 20238.8 21549.7 20368.8 17511 19354.7 19657.8 20229 21897.5 965.8 1043.5 1063.5 1065 1000.5 1030.6 985.3 894 1011 998.3 1081.8 1154.8 1129.2 1160.5 1137.8 1269.5 1246.3 1199.7 1053 1133.8 1433.5 1349.3 1161.5 1266 1124.8 1465.5 1249.5 1228.7 1328.3 1363.8 4002.7 3106.3 2012.4 1892.8 1662.5 1872.7 1657.1 1513.3 364 1666.5 1417.8 1249.7 1269.1 1599 1634.3 1477.4 1416.8 1471.1 1756 1216.6 3257.5 1171.7 1802.7 1517.5 1817 1684 1279.5 1468 1260 1186 1263.8 1317.3 1250.9 1290 1129.7 1211.2 1132.3 1108 1117.2 1155.7 930.1 875.4 904.7 874.3 924.2 898.4 949.8 944 936.3 944.8 891.8 1015 1178.5 1104.9 1040.6 943.3 808.6 1044 910.5 843.1 776.1 762.7 823.2 813.1 746.8 831 776.8 885.6 876.8 880.1 1026.9 1084.4 1091 1042.8 1038.8 1004.8 1061.4 1111.8 1023.1 1149.2 1240.8 1303 1302.6 1267 1249 1187.6 1251.8 1285 1224 1279 1086.8 1165.3 1175.4 1105.8 1157.6 1074 1121.6 1176.5 1163.8 1032 1965.3 1726.5 1272 1219 1339 1129.3 1237.7 1592.8 1209.7 1711.5 1973.7 2023 2097 1775.3 1999.6 2067 2122 2098 2138.3 2124 1355 1994 1483.7 1544.3 1428 1466 1544 1593 1595 1762 1762.3 2070 1555.3 1435 1391.7 1453 1474.7 2115 2404.3 1999 1481.3 1476 1134 1424.5 1486.3 1103 1581.3 1179 1214.7 1168 1381.7 1320.5 1317.3 1344 1273 1230 1244.5 1153 1381 1165 2227 2064 2242 2163 1901 2098 1702.3 1893 2071.3 1941.2 1581 1159.5 1190.2 1018.3 1610 1179 1223 1655 1311.6 1606 1450 1609.7 1531.1 1482.3 1507 1452 1442.1 1445.7 1375.7 1561 1257 1354 1330 1297 1321 1541 1177 1429 1520 1532 1384 1336 1396.7 1315.3 1580.8 1411.7 1290.3 1259.3 1280 1346.3 2186.5 1879.7 2162.8 1759.7 1913.3 1582 1537 1753.2 1424 1598.7 tryptophan_M+01 5102.3 6879.7 5986 6771 6726.7 6387 5729 6771 7301.7 9527.2 8324 8663 8239.3 6888.3 7710 7928.4 8132.7 8734 357.8 393.9 357.8 350.3 367.9 585 290 393 408.8 382.3 425.3 350.2 455.4 462.6 395.7 424 482.8 521.1 405 449 527.7 534.6 426 501.7 448.8 536.2 530 435.2 578 482.7 1343.9 918.7 716.2 1058 614.8 1050.3 587.9 551.6 143.6 596.8 574 558.6 635.5 698.2 564 512.4 913.3 501.6 434.6 385.3 1387.7 466.3 826 581.3 873 561.2 490 451.7 403.9 362.9 479 567.5 463.4 610.7 541 521.4 543 350.7 534 426.8 403.3 378.5 314.3 414.5 415 415.8 350.8 409 469 288.6 375.2 388.8 595 522 520 393.2 333 371.7 396.4 402 356.3 268.1 363.4 346.1 367 333.3 363 407.4 420.2 343.5 415 485 453 487 436 352.3 491 446.3 438.2 545 478.7 528.8 383.4 529.7 454.8 454.8 532 482.1 508.5 511 458.4 471.2 429.7 439 526 428.3 512 467.3 445.9 491 592 359 382 353 809.5 395.3 303.8 411.5 300 340.7 653.7 963 572.9 436 537.1 947 1007 408 984 950.4 332.7 494.3 908.8 563.6 535.1 903.3 875.8 461 605.6 925.8 519 500.4 656.6 514.5 442.5 396.3 623.7 495 700.8 351 346.3 281.3 366 390.7 274 404.8 409 365.8 465.1 483 367.5 440.2 482.6 454.5 503.4 360.5 8246.5 361.6 423.8 393.3 628.7 2153 632.7 927 710 568 867 722.3 618 680 691 485 593.8 644 487.7 480.7 377.1 434 645 719 3130 505 368.8 421 436.5 439.5 456.3 394.7 406 577.6 496.5 349.3 301.7 388 337.7 456.8 389.2 455.7 358.3 261.8 358 396 385 726.5 360 462 305 324.3 412 404 632 649 649.7 650 727.8 544.3 503.8 558.3 466.5 495.3 tryptophan_M+02 1762 2408 2119 2336 2347 2317.7 2044.8 2352 2520.9 3340 2895.5 3011.2 2844 2411 2711 2704 2875.7 3011 155.6 156.1 126.7 128.6 136.2 160.7 129.6 157.6 127.7 175 131.4 117.9 159 160 187 123 187.6 149.5 202 161.5 201.3 193.8 193 233 156.8 201.7 181.2 162.6 176.2 173.6 420.7 339.3 284.8 501 488.3 76 60.6 56.6 12 214 166.8 182.9 140.7 261.1 205.1 204.5 79.8 168.6 120.6 61.7 432.5 132 240.4 179.5 196.4 148.2 309 112.9 176.5 72.6 120.6 232.8 173.7 173 199 172 161.7 146.1 119.5 167 88.4 141 88.4 136 127.1 95.4 100.1 138.8 121.2 116.3 132.4 187.3 173.6 221 154.3 100.7 125.6 168 161.7 76.9 139.4 72.9 166 68 114.3 150 86.8 155 137.6 92 171.9 162.3 177.5 133.7 160 159.5 175.5 173.2 137.1 188 192.2 173 147.6 189.6 149 178 147.4 228 208 205.4 159.2 137.4 156 159 187 126 189.1 166.9 161.6 166 2593 2432.8 2392 2444 2534 2169.5 2439 2353 2353.9 2814 473 3066.3 140.2 165.4 112.7 200.4 212.9 3586.3 2970 450 2956.4 3024 125.9 3430.3 407 164.2 3101 3175 3300 206.2 3400.9 3012.4 2953 141.9 124.1 190.6 211.4 2992.5 227.5 2901.5 163.7 2353 2403 2368 2465.9 2221.2 155.2 2407 2361.4 2367.4 136 112.8 2355 93 141.5 37.5 2355 2142 2226.1 2192.6 190.9 193.6 352 301.6 377 200.1 322 193.4 235 389.4 160.9 1967.6 87.8 105.6 186.1 88.2 43 144 1953 281 2386 132 152.7 153.7 376 2473.4 139.5 2485 137.6 150.7 2651.3 2708.8 2897.6 2548.1 82.6 3003.5 2736.2 140.4 3143 2727 2580.8 346 2249.9 2540 145.9 2570.8 2359 2344 2195.3 168.2 376 199.7 133 292.6 131 1781 191.5 170.1 1389 204.7 tryptophan_M+03 414.5 578 548 561 585 575.5 505.5 593.4 630 794 711.5 680.3 667 562 625.7 638 668 697 87.2 89.4 32.6 57.5 23 57.9 247 67.6 31 393.3 23.2 60.2 181.4 41.4 123.3 22.3 123.6 120.9 44 46.2 15 257 290.6 3074 2972 590.1 396 68.6 173.3 262.4 108.7 608 1493.8 81.3 152.8 823 479 151.9 2357.9 543.4 1879.5 1557.8 1653.2 1689.7 1729.7 1668.2 1846.4 1566 1235.8 1364 1459.3 1453.5 1410.8 348.6 346.4 1141.7 1123.4 60.9 90.2 45.6 1299.5 1364 1117.2 1050 845 780.6 715.3 83.2 1409 1247.9 1540 71.4 72.8 68.1 1222 1128.9 237.6 38.7 75.4 49 60.8 49 96.8 442.2 53 543 77.8 92.3 908.7 19.3 837.9 813.1 1016.1 876.4 58.7 962 57.3 61.9 529.1 500.7 59.9 491.2 151.5 49.3 502.2 194 49.7 14657 12464 3163.3 12828.2 3559 11953.2 12662 12160 13300.9 3440 19941.3 17530 18101 18241.5 17195.6 17954 16196.3 17503 17323.4 16846.7 3745 15438.1 3819 17287.7 15566.3 5894 16040.4 15929.1 16554.6 4130 17263.7 15496 15460.4 15009.8 14946.6 14709.2 15003 16584 15467.8 15064 12004.2 12095.6 11892.3 3175 12498.6 11287.2 12252 11787.9 11806.7 11864 2955 3015 3160 3022.3 2962 11152.7 12652.5 10946 3083 11146.4 10270 9744 10306 9973 2042 1553 8345.1 9230 9577.2 8927.2 10528 10678.8 9622.2 10977.7 599 11030 12101.2 11125 10484.1 3540 11705.3 11824.4 11347.3 12673 13330.5 12361.6 12900.6 5258.7 13267.5 3983 15100 15991.5 3834 4241 16807 15130.5 15843.3 16829.2 3756 13672.1 3865 12976 13866.6 13322 12943.3 12113.1 11810.6 11261.9 12541.6 8755.4 8541.2 9380.9 8664.4 8461.4 3212 3420 3291 7466.4 8954.5 tryptophan_M+04 95.5 120.7 105 143 117.3 362 92.4 135 167 164.6 19 130.3 178.9 130.3 132 141 124 140.9 1664 1892.3 1835 2195.8 1989 3105 2091.3 2062.7 2163 2260 4207 4716 4824 4840.3 4716 4265.9 5143 5396 3937 4479.5 1977 2580 1478 2870 2747 2093 1889 2225.1 3085.8 3194 7510 10882.5 9462.1 10089.4 11983 14074.3 9285 13092.4 2761 13584 1659.7 2046 2039 3997 5318.1 5631 5893.3 6960.9 7235.5 7063.7 4452.3 2817 5422.7 5749 8787 8532 7588 6205 6560 5964 2559 2464.4 2923 2276 2431.3 2003.7 3007 3315 2384.3 2263 2530.8 2255.3 3001 2500 3105 3302 3015 3142.4 2481 3174.1 4651 4841 4072.3 4759.8 2724 3853 2469 3923 3822.7 3085.9 1900 2170 1790 2512 2305 2376 2456 2083 2287 2854 1719.6 1789.4 1738 1773.2 1728.6 1716.6 2110 2106 2210 1977 1518 1585 1575.8 1769 1898 1789 1832 1935 1952 1992 1161.9 1479 1492.8 1469 1764 1411.8 1687 1839 1969 1593.8 5448.5 5514.5 1916 2221 2315 2844.3 5812.2 2315 2441 6090 3065.9 6861 3317.4 3006 2401.2 4222.5 4279.2 4546.1 3620 4800.8 2483 3436.8 2380 2951 2038 1740 1836 1648 1689 2195.5 1930 2012 2798.3 2060 2209 2278 2424.3 2506 2352 3229 3977.5 4482.6 1592 1994 2086 1933 5659.8 2019 2958.2 2244.7 1775.7 1667 1798 2765.4 2324.3 1856 4444.1 1944 2887.4 5193.8 5798 3543.5 5909 5366.3 3703.6 5198 4646 4902.4 4689 3921 1747.6 4187 3576.5 4235 4447 2471.2 3412.6 5057.3 4660.3 4558 2388.4 2352.2 4350 3978 1739 1997.1 1568.6 4526.5 1557 4433 6419.6 3360.9 4904.7 3432.3 3169.4 2695 5817 2669.3 6954 2334 4707.1 1006 2617 2432 2046 5726.8 2205 2273 1628 1454.3 1897 2223 3966.2 3382.2 4785.6 3325 2554 3807.9 2328 2910 tryptophan_M+05 38 14.7 27 26 60.2 63.1 38.9 34.9 46.5 66 24.3 32 25 38.6 36.3 43 39.5 31 778.6 898.7 838.7 905.4 239.6 1322.8 825.2 834.5 1320 1285 1484.8 1148 1227.1 1237.1 1204.4 1774.8 1306.3 1427.4 1101.2 1136.2 1132.2 989.1 762.1 1038 705.9 940.4 733.2 810.9 819.2 881.3 3876 4360.7 5058 5352 5073 5952 5210.5 5605.5 1066.7 5733.8 1306.4 1098.9 1119.2 1300.9 2656.8 3221.3 3313.3 3834.4 3494.5 3038.7 1975.5 1150 2679.2 2644.8 2805.9 2802 2377.9 3649 2070.3 2143 965 821.8 814.2 866.7 804 783.8 786.8 841.1 889.7 869.1 873.9 727 795.7 910.5 986.2 1231.5 776.3 850 794.3 964.8 1337.3 1329.4 1620.7 1560.7 1048 1477 887.8 1529 1301 1167.4 641.1 522.8 737.8 672 682.1 627.8 610.4 694 1118 812.2 578.7 580.8 463.9 445 365.9 333.8 779 776 568.4 643.7 520 527.9 593 381.8 492.6 373.4 368.3 525.7 719 731.9 303 425.1 252.5 386.9 609 457.3 494.8 405.6 554.8 403.5 4721 419 387.3 385.3 2337.3 4259 508 470 2292 807.3 746.3 834.3 2777 1035.9 3000 3107 3022 1192.1 3386 1299.6 877.8 599 484 635 407.7 667.1 3960 4031 4203.7 187.3 4213 421 657.9 3502 2371 517 2505.5 2500 516 525.3 2946.7 2913 327 1778.8 2030 412 782.4 494 460 526 264 649.4 680.7 447 1509 1729 1873.3 1783 775.9 471 2111 1962 2098 1080.6 1047.4 1871 1687 835.4 1720 436 1259.3 2473 485.2 1559 693.2 1519 1263 738.2 1784 1732 1853 396 375.7 541.2 340.3 336 3049.7 404 568.8 1693 700.3 564 628 532 620 523 462 461 508 714 617.7 2144.5 629 572 471 435 1932.8 1770.3 311.3 1640.5 1621.5 534 580.3 572 518.3 592.4 586 1893 784.7 1017.4 tryptophan_M+06 21 14 33.9 27 41.3 57 15 34.7 20.9 56.5 51 37 15.3 15.4 26.1 16 29.1 15 440.7 455.3 148 392.2 61 438 348 96 315 418.2 330.2 435 404.2 396.2 470.2 492 429.5 498.9 546 459.3 446.2 596 382.2 444.9 460.3 502.5 393.6 249.1 486 416.4 1151.3 2123.9 1707.1 1681.4 1692 1830.8 1688.1 1702.5 248.8 1700.9 638.4 579.2 650 669.9 1140.8 1661.5 1716.9 1883.4 1743.2 1498.2 855.8 512 921.4 1287.1 1380.6 1316.9 1107.1 1718 1258 863.1 402.3 373 317 397.6 399 314.9 407 440 313.1 285.3 66 148 304.6 268 342 343.8 330.4 361.9 260.7 286.8 543.5 490.8 504 558.5 391.1 466.5 458 425.9 458.3 403.5 360 292.1 399 324 350 238.3 270.4 278.3 287.7 426 271.7 289.3 223.3 188.6 131.3 150 187.9 248.6 170.4 147 126 97.7 163 167.2 267 127 123.5 286 184.6 275.7 150.6 62.5 25 231 209.2 221 179 244.1 249 187.3 780 1140 235.7 314 958 283 863 756 230.3 891 1103 1073 347 2572.3 1221 1212 404 1182.5 1339.2 1283 2266 301 2248 397.2 1027.8 1343.5 1500 1544.3 1518.3 1590 1597.3 1453.3 989 987 962 277.7 1057 1367.7 290.7 2222.4 1143.8 1156.7 219.3 790 208.4 164.3 860 125.3 790 271 89.7 81 86.3 107 153.7 1009.7 152.7 127 704 160 825 768 874 803 833 749 717 292.3 713 599 525 218.4 591 530.6 661 1444.8 507 240 679 663 1150.7 697 1742 645 204.1 733.1 146.6 1131 679 261.5 867.4 745.8 1040 677.9 723.2 801.1 795.4 710.1 1085.8 787.8 1012.5 805 335.5 250.9 143 178.3 800 780 117.7 1226 149 265.7 196.3 706 691 675 701 360.5 166 346 tryptophan_M+07 35 16.9 31.6 34.3 38 30 25.5 37 43.5 46.6 27.8 28 23.8 27.7 16.4 175.2 259.3 134 211 130 197.5 147.7 128.7 184 223 150.5 66.9 181.4 31.8 189 204 106.8 200.4 85 102.3 250.2 233.8 148.5 206 219 190 130.9 158.9 266 214.1 559 965.2 717.8 724.4 703.4 771.5 666.7 735.2 116.1 804.4 329.2 206.6 248.4 217.8 588.3 728.2 765.2 1066 834.6 551.8 383 258 551 611 670.4 630 501.2 626.5 535.3 483 238.7 115 114.4 144 157.8 111.1 147.4 107.2 164.7 114 40.6 35.3 49.7 127.2 34.9 15 50.7 88.1 135 33 265 252 145.7 141.1 158.4 94.6 135 125.4 118.7 103.7 130 96 118.1 103.9 96.6 84.5 103.3 114.8 141 75.2 102.7 114.7 126 76 71 74 79 63.7 62.8 73.8 50.8 19.6 15.2 24.9 112 35.7 21.8 48 68 46.2 70.9 18 87.5 43.5 55 36.9 42.2 97 64.6 35 1381 308 1309 302 440.8 409.6 458.9 1172.2 1507 294.7 1902 1041.6 1815 1726.1 1696.6 1751 1678.9 1714 1783.4 1775.5 1069.1 1125.4 1688 360.5 317.3 572.4 384.3 1703.2 320.3 25.5 1861 1687 311.3 325.7 1543 1554 504.2 1493 1763 1442 924.1 1287 1223.6 1307.4 419.7 347.9 1288 1273 376.1 394.3 1192 1294 1296 1146.4 1179.8 351.8 1007.3 762.3 298.9 738.2 662.7 158.8 617.1 653.2 706.9 995 575.2 28.1 646.2 599.3 762.5 1031.6 987 54 832.5 1036.6 38 1167.9 705.6 465.8 1217 1207.8 466.4 932.4 1316 1254.2 1238.4 459.6 463.3 909.1 344 381.7 1369 634.3 1646.3 1470 405 1269.3 827.5 584.8 1307.3 920 925.6 1273 302 684.2 486.4 1214 887 573.1 520.2 640.3 433.9 588.5 593.5 549.9 282.8 472 547.7 tryptophan_M+08 51 25 31.3 26 16.3 29 19.4 33.7 31.7 47 42 36 29 28.4 31.8 36 35 67.7 89.9 67 62.5 57.8 23.7 99.9 113.7 94.3 37.3 62.7 79 8 30 66.4 129 20 56.9 90 18.9 109 94.7 44 47.5 58.7 81.9 20 72.9 258 105.2 216 231.6 196.2 254.2 427 101.2 44.4 297.2 54.1 68 69.6 101.2 116.4 167.7 251.6 495 1765 464 93.6 86.8 128.5 92.3 149.9 354 84.8 193.5 82 38.4 70.9 64 102.4 63.7 21 55 37 68 12 28 58.3 46.7 45.4 28.7 93 12 32 23 195 26.9 116 67.3 37.2 54.1 36 36.8 19.5 124 78 39.3 19 13.1 36 15.3 12 34 24 93 10.8 34.8 34 16.4 21 19.3 34.2 21.4 43.7 56 69 50 55.8 49.2 59.1 37 43.9 34 14 49.5 25 41.7 37 42.8 28 34 35.4 57.5 51.2 50.6 17 996.6 799 9 1088.3 938 995 32.5 51.9 935 179.9 24 50.6 18.1 5 12.1 38 127.8 404 439 143 375 397 319 99.1 115.5 77.9 34.1 120.3 995 218.7 40.5 130 158 765.6 49 100.5 733 695 142.4 63.5 813.8 888.6 733 37.3 30 823 7.2 646.7 116 40 14.3 8 42 727.9 8.4 525 389 92.1 36 42 605.4 625 239 22.3 14.1 476 8 12 35.8 436 432 68 656 139 588.3 232 224 617 57.8 180.8 556 91.2 514.2 110.1 62.6 45.9 225.6 59.7 61.4 53.1 228.7 119 407 88.1 747 71.6 131 42 502 108.2 232.3 548 tryptophan_M+09 13 15 22 15.1 37.9 25 44 32 44 33.5 17 47 19 35 32.6 27 12 11.5 49.7 15 24.9 11.5 19 29.6 16.7 4.1 22.4 33 26.5 17.6 14 25 56.4 28 28.9 28 23.6 18 17.7 19.8 12 41 7.9 47.1 82.1 29.5 194 18.6 130.1 55.1 68 15 14 24.1 33.4 90.3 3844.5 243 63.1 44.7 43.8 109 89.4 53 26.7 33.6 48.6 79 47.1 14.4 36 65.6 31.8 23.8 3.5 43 5 11.2 18.7 9 32 42 31.9 22.4 21.8 23.8 10 35.5 64.3 19.6 43 19 18.3 26.9 13 31.3 14.3 30.3 164.4 16.9 24 51 11.8 14 61 17.9 34 32 27.5 50 14.1 18.8 26 20 33 23.9 69.1 22 40.4 27 45 22 19 40.4 18 32 23.2 35.9 20 35.6 26 21.7 46 22.6 29 59 15.3 52 40.8 5 55 33.7 37.1 33.3 27.6 28.4 64 9.2 65 7.9 20 50.7 24 7 16 11 38.6 79.3 1477 14.7 40 36 45.3 62.4 16.8 7.6 474 26.7 16.8 574 1923 1287.4 10.5 1703 1599.6 25 1803.2 86 11 513 40.5 33.5 13.9 54 36 35 609 18 57.1 16.8 23.5 20 47.3 544.6 42 35.7 4 33.3 6 74 22.2 22.5 27.3 1162.6 1637 1799.3 1693 1701.5 322.6 1200.1 1121.2 1789 1197 559 31 24.9 35.3 565 334 22 635 40.1 19.7 37 417.1 52.6 14 tryptophan_M+10 32 29.8 40 32 17 27.9 29 42 25.6 29 20 24 28.3 21 29 49.7 20 18.9 38.9 33.4 30 23.9 18.8 19.5 33.2 24.4 3.1 13 34 39.3 20.3 13 11 13.5 271 18.8 287 81 1596 35 51.3 19.8 45.4 1739 39.7 54.2 69.9 40.9 39.6 39 13 30.1 16 15 319 54 19.6 21.9 3.5 26 11.4 31.7 29.6 162.5 142 9.2 35 25.1 81 15 17 22 23 30 8 14 24 12 16 20 46.5 48 13 29.9 26 32.4 30 70 17 67.6 44 29 29 43.4 7 62 16 42 21 17 28 28.6 27.9 29 34 34 114.7 87.5 655.3 257.6 849 1574 1815 1400.5 1314 927.3 409.6 425.1 758 1126.4 1259.4 1300.3 1247 1600.2 460.7 1196.8 514 836 526 1330.5 712.7 769 767.3 783 1694.8 1308.5 592.9 1155 1232 539.8 390 1290.3 536.9 1155.8 901 913 132.7 142 1047 168.3 313 1038.5 331 1015.5 789 298.4 1148 203 115 379.4 262.4 927 175.8 1043 77.9 30.2 33.1 55 147 70.1 909 64.2 831.2 881 323.7 142.5 709 1074.7 1031.5 826 1044 88.4 1006.5 1105.8 984.8 1009.5 1120.3 513 258.3 502 406.5 388.4 627.7 985 991.8 740.2 479 201 98.2 835 1096.3 253.7 325.6 195 177 133.7 355.5 7.8 768.4 13.1 79.8 791.8 tryptophan_M+11 41 26.5 18 35 18 20 26.9 24.3 22.2 31 39.7 18 39 13.8 14 53 16 27.1 51.3 20.8 16.1 4.7 21 9 7.8 30.9 29.9 13.1 9 45 112 30 6 40 37.7 22 20.8 22 24 19 117.3 81 146 30 356.8 14 15 20.6 2658 2603 2546.7 19.6 11.2 9.4 39.2 2 25.5 28.1 17 31 22.8 29.8 67 27 8.6 22 17 27.9 46.9 24.9 7 18.1 19 10.3 40.2 16 14.5 4 38.3 23 32.7 5 21 18 24.2 21 13.9 27.3 11.6 46.3 25.8 11.1 18 36 5 23 26.4 24.9 63 28.9 43 36.7 39 19.9 25.7 42 19 49 26 19 21 38.3 28 18 37 17 13.1 36.9 71 17 32.7 34.2 22 55 25.4 828 13.7 5.3 839.6 109.9 16.6 7 180.3 101 344.4 809 35 795.2 667.3 307 230 285.6 440.3 167 187.2 172.6 228.6 34.6 56 321.3 394.4 61.3 72 649 16.7 1248.3 22 14 314 396.7 679.8 352 407 350.5 1009.8 23 1266.5 1137.7 418.9 1152 804 641 1185.5 24 17 11 16 38.4 51.9 35.6 18 614 53.3 51.5 18.3 31 411 9.2 52 514 378.7 32.6 44 152.6 45.6 16 14.7 50.4 119.6 319 137.5 273.5 237.2 147.4 145.6 544 915.6 589.8 256.6 380.8 163.9 30 151.2 610.2 971.2 858 213 210.4 509 45 6 37.8 23 390 30 14 36 14 tryptophan_M+12 41.5 16.7 29 25.2 23.9 13.3 27 33 17 37.2 57 26.8 32.2 18.8 35 22 10 14.9 59.9 137.3 22.2 23.2 45 48.4 10 24.5 28 41.3 43 48 2735.3 3397.5 3098.2 3358 3089 3433.1 3024.5 2872.7 43.7 3181 23 3300 3328.4 3500.6 3346.1 2493.6 21.8 90 37 91 29 59.4 66.7 13 25 220 69 713 7 18.3 305.3 28.3 13 26.7 42 12.5 31 10 27.4 28.4 5.8 25.6 32.2 21 78 29 34.4 30 23.2 56 20.4 42.7 27 36 54 83 54 25 32.7 21 78 27 16 23 25 35 25.8 7.5 32.8 30.3 123 26 436.3 455 2198.5 434.3 592 1120.9 399.1 198.4 3239.8 2165 891.9 757.3 934 907.5 1071.3 1081.9 1034.5 1857.2 951.2 1285.4 2047 1464.3 2225 2472.3 1084.8 1840.4 1893.5 1948.4 2238.7 2061.2 2442 2751.8 947 1233 845 891 1019.7 2040.8 1308.6 981 432 425.7 1690.5 572 1680.3 533 1132.8 271.6 719 1649.5 1133.7 1652.1 362 2211 889.3 1305.8 1027.2 1075.1 1026.2 1577.6 1476.8 227.9 246.5 234.4 1351.5 1206.7 25 55 554.7 1294.8 1503.6 76.6 351.7 1398 1602.5 460.8 1461.5 1428.4 462 1478.3 448.6 621.8 758.7 457.7 579.5 612.5 649 1374.4 1310.3 1676 1289.3 1353.5 1577.2 1368.3 1404.5 1923.4 1519.2 896.7 901.6 865.3 215.3 1481.8 1273.3 1024.2 1060.8 1040.4 1144.4 1868 1985 176.3 1987 1667.5 95 1529 tryptophan_M+13 67.5 13 45.6 30.1 41 14 32.1 25.4 30 16 43 21.2 43 60.4 26 27 14 18 7.2 19.2 22.4 65 232.2 193.3 241 212 64.3 211 264.8 33 38 36 37 18 24.8 17 42 49.7 2117.5 459.2 707.3 17.5 109.1 18.8 21 3.6 1068 658.2 2306 2234 20.2 45 70 128.5 35.9 7.8 35.9 62 38.6 48.6 49.7 175 23 38 24 2 19.4 30 34.7 140 95.4 4 54 62.7 254 152.2 30 149 8.4 57.9 75.2 37.7 36.6 124.5 18 132 12 248.9 37 39.4 25 11 26.4 67.7 5 39.6 25.2 13 28 30.2 87 36 47 32 21 71 45 39.9 29 41.3 25.4 34.3 69.8 27 61 48.6 27 33 54 48.8 46 238.6 267.3 984.8 290 1154 1488 728 1272 1969.8 1890.8 1215.6 1375.8 1271.8 1174 170.2 212 1479.3 64 1183.3 675 810.6 396.3 277.8 1033.7 225 323 604.6 587 749.6 724.1 122.6 235 114 180 351 269.1 1145.8 75.4 159.2 92.3 460.2 363 333.6 1000.4 496.8 434 438 390.9 933 431.3 413.4 178.4 46.8 182.7 1111.5 279 493.2 348.7 1313 269 501 33 11 32.6 28.3 43 10 33 19 8 12.6 130.2 872 13 143.3 545.8 2.9 279.4 237.2 123.8 876 80.1 98.3 446 163.3 1213.3 94.3 410.7 385.2 770.8 469.3 484 600.1 242.2 218 692.2 179.8 34.3 142.7 998.9 89.5 356.3 184.3 166.8 313.6 75.7 79 971.5 503.1 152 87 22 15 8 24.4 tryptophan_M+14 215 296.6 276 315.1 319.3 300.1 272.7 335.3 364 471 412.3 423 381.7 336 347.4 388 394.7 414.9 124 46.2 13.7 13.6 67 16.3 8.9 35.5 131 2.3 18 136 30 7 58.5 12.7 39 53.1 53 125 39 26.3 15 13 28 11.5 41.1 27.9 547.8 85 10.9 24 7 11.3 30.8 4795.1 11.8 30 48.5 13.7 189.3 46 16.2 35.6 5.9 35.2 64.8 27.6 324.8 17.8 24.9 7 127.6 20 53.7 15 56.8 51.2 37.4 33.2 16.1 6.7 64.1 26.6 46 26 39.8 28.9 6 6.1 21 11 44 58 31 32.9 33 20.7 44 24.4 42 18.7 40 51.6 55 38 28 23.2 55 48 56 20.4 30 38 25 24 25 38 34.1 48 25 23 59.4 17.4 8.3 35.8 32 216 8.6 59 49.4 29 28 1 33 1625 167.1 1572.3 2656.5 1685.8 1613.9 85.3 52.4 1667 8.5 541 23.2 16.8 36 26.2 18 65.9 38 985 16.9 1100 15.4 27 34 57.3 142.5 1415.8 2385 2572.8 1643.4 1623 1633.2 1384.7 1953 1388.8 1566 977.6 28.8 951 10.9 19.5 864 52 20.2 27.1 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name quantitated m/z pyruvic acid_M+00 88.016 pyruvic acid_M+01 88.016 pyruvic acid_M+02 88.016 pyruvic acid_M+03 88.016 pyruvic acid_M+04 88.016 pyruvic acid_M+05 88.016 pyruvic acid_M+06 88.016 lactate_M+00 90.0317 lactate_M+01 90.0317 lactate_M+02 90.0317 lactate_M+03 90.0317 lactate_M+04 90.0317 lactate_M+05 90.0317 lactate_M+06 90.0317 alanine_M+00 89.0477 alanine_M+01 89.0477 alanine_M+02 89.0477 alanine_M+03 89.0477 alanine_M+04 89.0477 alanine_M+05 89.0477 alanine_M+06 89.0477 glycine_M+00 75.032 glycine_M+01 75.032 glycine_M+02 75.032 glycine_M+03 75.032 glycine_M+04 75.032 glycine_M+05 75.032 valine_M+00 117.079 valine_M+01 117.079 valine_M+02 117.079 valine_M+03 117.079 valine_M+04 117.079 valine_M+05 117.079 valine_M+06 117.079 valine_M+07 117.079 valine_M+08 117.079 leucine_M+00 131.0946 leucine_M+01 131.0946 leucine_M+02 131.0946 leucine_M+03 131.0946 leucine_M+04 131.0946 leucine_M+05 131.0946 leucine_M+06 131.0946 leucine_M+07 131.0946 isoleucine_M+00 131.0946 isoleucine_M+01 131.0946 isoleucine_M+02 131.0946 isoleucine_M+03 131.0946 isoleucine_M+04 131.0946 isoleucine_M+05 131.0946 isoleucine_M+06 131.0946 isoleucine_M+07 131.0946 succinate_M+00 118.0266 succinate_M+01 118.0266 succinate_M+02 118.0266 succinate_M+03 118.0266 succinate_M+04 118.0266 succinate_M+05 118.0266 succinate_M+06 118.0266 succinate_M+07 118.0266 proline_M+00 115.0633 proline_M+01 115.0633 proline_M+02 115.0633 proline_M+03 115.0633 proline_M+04 115.0633 proline_M+05 115.0633 proline_M+06 115.0633 proline_M+07 115.0633 proline_M+08 115.0633 fumarate_M+00 116.011 fumarate_M+01 116.011 fumarate_M+02 116.011 fumarate_M+03 116.011 fumarate_M+04 116.011 fumarate_M+05 116.011 fumarate_M+06 116.011 fumarate_M+07 116.011 oxoproline_M+00 129.0426 oxoproline_M+01 129.0426 oxoproline_M+02 129.0426 oxoproline_M+03 129.0426 oxoproline_M+04 129.0426 oxoproline_M+05 129.0426 oxoproline_M+06 129.0426 oxoproline_M+07 129.0426 oxoproline_M+08 129.0426 methionine_M+00 149.0511 methionine_M+01 149.0511 methionine_M+02 149.0511 methionine_M+03 149.0511 methionine_M+04 149.0511 methionine_M+05 149.0511 methionine_M+06 149.0511 methionine_M+07 149.0511 methionine_M+08 149.0511 serine_M+00 105.0426 serine_M+01 105.0426 serine_M+02 105.0426 serine_M+03 105.0426 serine_M+04 105.0426 serine_M+05 105.0426 serine_M+06 105.0426 a-ketoglutarate _M+00 146.0215 a-ketoglutarate _M+01 146.0215 a-ketoglutarate _M+02 146.0215 a-ketoglutarate _M+03 146.0215 a-ketoglutarate _M+04 146.0215 a-ketoglutarate _M+05 146.0215 a-ketoglutarate _M+06 146.0215 a-ketoglutarate _M+07 146.0215 a-ketoglutarate _M+08 146.0215 threonine_M+00 119.0582 threonine_M+01 119.0582 threonine_M+02 119.0582 threonine_M+03 119.0582 threonine_M+04 119.0582 threonine_M+05 119.0582 threonine_M+06 119.0582 threonine_M+07 119.0582 phenylalanine_M+00 165.079 phenylalanine_M+01 165.079 phenylalanine_M+02 165.079 phenylalanine_M+03 165.079 phenylalanine_M+04 165.079 phenylalanine_M+05 165.079 phenylalanine_M+06 165.079 phenylalanine_M+07 165.079 phenylalanine_M+08 165.079 phenylalanine_M+09 165.079 phenylalanine_M+10 165.079 phenylalanine_M+11 165.079 phenylalanine_M+12 165.079 malate_M+00 134.0215 malate_M+01 134.0215 malate_M+02 134.0215 malate_M+03 134.0215 malate_M+04 134.0215 malate_M+05 134.0215 malate_M+06 134.0215 malate_M+07 134.0215 aspartic acid_M+00 133.0375 aspartic acid_M+01 133.0375 aspartic acid_M+02 133.0375 aspartic acid_M+03 133.0375 aspartic acid_M+04 133.0375 aspartic acid_M+05 133.0375 aspartic acid_M+06 133.0375 aspartic acid_M+07 133.0375 cysteine_M+00 121.0198 cysteine_M+01 121.0198 cysteine_M+02 121.0198 cysteine_M+03 121.0198 cysteine_M+04 121.0198 cysteine_M+05 121.0198 cysteine_M+06 121.0198 phosphoenolpyruvate_M+00 167.9824 phosphoenolpyruvate_M+01 167.9824 phosphoenolpyruvate_M+02 167.9824 phosphoenolpyruvate_M+03 167.9824 phosphoenolpyruvate_M+04 167.9824 phosphoenolpyruvate_M+05 167.9824 phosphoenolpyruvate_M+06 167.9824 glutamic acid_M+00 147.0532 glutamic acid_M+01 147.0532 glutamic acid_M+02 147.0532 glutamic acid_M+03 147.0532 glutamic acid_M+04 147.0532 glutamic acid_M+05 147.0532 glutamic acid_M+06 147.0532 glutamic acid_M+07 147.0532 glutamic acid_M+08 147.0532 asparagine_M+00 132.0535 asparagine_M+01 132.0535 asparagine_M+02 132.0535 asparagine_M+03 132.0535 asparagine_M+04 132.0535 asparagine_M+05 132.0535 asparagine_M+06 132.0535 asparagine_M+07 132.0535 lysine_M+00 146.1055 lysine_M+01 146.1055 lysine_M+02 146.1055 lysine_M+03 146.1055 lysine_M+04 146.1055 lysine_M+05 146.1055 lysine_M+06 146.1055 lysine_M+07 146.1055 lysine_M+08 146.1055 lysine_M+09 146.1055 glutamine_M+00 146.0691 glutamine_M+01 146.0691 glutamine_M+02 146.0691 glutamine_M+03 146.0691 glutamine_M+04 146.0691 glutamine_M+05 146.0691 glutamine_M+06 146.0691 glutamine_M+07 146.0691 glutamine_M+08 146.0691 histidine_M+00 155.0695 histidine_M+01 155.0695 histidine_M+02 155.0695 histidine_M+03 155.0695 histidine_M+04 155.0695 histidine_M+05 155.0695 histidine_M+06 155.0695 histidine_M+07 155.0695 histidine_M+08 155.0695 histidine_M+09 155.0695 citric acid_M+00 192.027 citric acid_M+01 192.027 citric acid_M+02 192.027 citric acid_M+03 192.027 citric acid_M+04 192.027 citric acid_M+05 192.027 citric acid_M+06 192.027 citric acid_M+07 192.027 citric acid_M+08 192.027 citric acid_M+09 192.027 isocitric acid_M+00 192.027 isocitric acid_M+01 192.027 isocitric acid_M+02 192.027 isocitric acid_M+03 192.027 isocitric acid_M+04 192.027 isocitric acid_M+05 192.027 isocitric acid_M+06 192.027 isocitric acid_M+07 192.027 isocitric acid_M+08 192.027 isocitric acid_M+09 192.027 tyrosine_M+00 181.0739 tyrosine_M+01 181.0739 tyrosine_M+02 181.0739 tyrosine_M+03 181.0739 tyrosine_M+04 181.0739 tyrosine_M+05 181.0739 tyrosine_M+06 181.0739 tyrosine_M+07 181.0739 tyrosine_M+08 181.0739 tyrosine_M+09 181.0739 tyrosine_M+10 181.0739 tyrosine_M+11 181.0739 tyrosine_M+12 181.0739 tryptophan_M+00 204.0899 tryptophan_M+01 204.0899 tryptophan_M+02 204.0899 tryptophan_M+03 204.0899 tryptophan_M+04 204.0899 tryptophan_M+05 204.0899 tryptophan_M+06 204.0899 tryptophan_M+07 204.0899 tryptophan_M+08 204.0899 tryptophan_M+09 204.0899 tryptophan_M+10 204.0899 tryptophan_M+11 204.0899 tryptophan_M+12 204.0899 tryptophan_M+13 204.0899 tryptophan_M+14 204.0899 METABOLITES_END #END