--- !ruby/object:ProtocolDataset::DataSet 
#===============================================================================
# Data set description
#===============================================================================

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_Amino20x4
  references: 
    "10.1021/acs.jctc.5b01066": "M. K. Kesharwani, A. Karton, J. M. L. Martin, J. Chem. Theory Comput., 2016, 12, 444-454."

  text: "Relative energies in amino acid conformers"
  method_geometry: ""
  method_energy: "CCSD(T)-F12/CBS"

  global_setup:
    job: reaction
    reaction_print: []
    calculation:
      geometry_setup_from_file: yes

#===============================================================================
# Items
#===============================================================================

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_Amino20x4:ALA_xag"
  reference_value: 1.169
  setup:
    reaction_formula: "1 g_ALA_xag -> 1 g_ALA_xac"
    reaction_geometries:
      g_ALA_xag: gmtkn55_Amino20x4:ALA_xag
      g_ALA_xac: gmtkn55_Amino20x4:ALA_xac
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_Amino20x4:ALA_xag"
  reference_value: 3.049
  setup:
    reaction_formula: "1 g_ALA_xag -> 1 g_ALA_xak"
    reaction_geometries:
      g_ALA_xag: gmtkn55_Amino20x4:ALA_xag
      g_ALA_xak: gmtkn55_Amino20x4:ALA_xak
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_Amino20x4:ALA_xag"
  reference_value: 3.319
  setup:
    reaction_formula: "1 g_ALA_xag -> 1 g_ALA_xai"
    reaction_geometries:
      g_ALA_xag: gmtkn55_Amino20x4:ALA_xag
      g_ALA_xai: gmtkn55_Amino20x4:ALA_xai
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_Amino20x4:ALA_xag"
  reference_value: 5.044
  setup:
    reaction_formula: "1 g_ALA_xag -> 1 g_ALA_xab"
    reaction_geometries:
      g_ALA_xag: gmtkn55_Amino20x4:ALA_xag
      g_ALA_xab: gmtkn55_Amino20x4:ALA_xab
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_Amino20x4:ARG_xci"
  reference_value: 1.576
  setup:
    reaction_formula: "1 g_ARG_xci -> 1 g_ARG_xak"
    reaction_geometries:
      g_ARG_xci: gmtkn55_Amino20x4:ARG_xci
      g_ARG_xak: gmtkn55_Amino20x4:ARG_xak
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_Amino20x4:ARG_xci"
  reference_value: 2.529
  setup:
    reaction_formula: "1 g_ARG_xci -> 1 g_ARG_xbv"
    reaction_geometries:
      g_ARG_xci: gmtkn55_Amino20x4:ARG_xci
      g_ARG_xbv: gmtkn55_Amino20x4:ARG_xbv
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_Amino20x4:ARG_xci"
  reference_value: 2.800
  setup:
    reaction_formula: "1 g_ARG_xci -> 1 g_ARG_xbx"
    reaction_geometries:
      g_ARG_xci: gmtkn55_Amino20x4:ARG_xci
      g_ARG_xbx: gmtkn55_Amino20x4:ARG_xbx
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_Amino20x4:ARG_xci"
  reference_value: 6.459
  setup:
    reaction_formula: "1 g_ARG_xci -> 1 g_ARG_xby"
    reaction_geometries:
      g_ARG_xci: gmtkn55_Amino20x4:ARG_xci
      g_ARG_xby: gmtkn55_Amino20x4:ARG_xby
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_Amino20x4:ASN_xaf"
  reference_value: 0.388
  setup:
    reaction_formula: "1 g_ASN_xaf -> 1 g_ASN_xaj"
    reaction_geometries:
      g_ASN_xaf: gmtkn55_Amino20x4:ASN_xaf
      g_ASN_xaj: gmtkn55_Amino20x4:ASN_xaj
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_Amino20x4:ASN_xaf"
  reference_value: 4.109
  setup:
    reaction_formula: "1 g_ASN_xaf -> 1 g_ASN_xae"
    reaction_geometries:
      g_ASN_xaf: gmtkn55_Amino20x4:ASN_xaf
      g_ASN_xae: gmtkn55_Amino20x4:ASN_xae
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_Amino20x4:ASN_xaf"
  reference_value: 4.760
  setup:
    reaction_formula: "1 g_ASN_xaf -> 1 g_ASN_xab"
    reaction_geometries:
      g_ASN_xaf: gmtkn55_Amino20x4:ASN_xaf
      g_ASN_xab: gmtkn55_Amino20x4:ASN_xab
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_Amino20x4:ASN_xaf"
  reference_value: 6.532
  setup:
    reaction_formula: "1 g_ASN_xaf -> 1 g_ASN_xah"
    reaction_geometries:
      g_ASN_xaf: gmtkn55_Amino20x4:ASN_xaf
      g_ASN_xah: gmtkn55_Amino20x4:ASN_xah
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_Amino20x4:ASP_xaz"
  reference_value: 0.157
  setup:
    reaction_formula: "1 g_ASP_xaz -> 1 g_ASP_xad"
    reaction_geometries:
      g_ASP_xaz: gmtkn55_Amino20x4:ASP_xaz
      g_ASP_xad: gmtkn55_Amino20x4:ASP_xad
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_Amino20x4:ASP_xaz"
  reference_value: 1.974
  setup:
    reaction_formula: "1 g_ASP_xaz -> 1 g_ASP_xay"
    reaction_geometries:
      g_ASP_xaz: gmtkn55_Amino20x4:ASP_xaz
      g_ASP_xay: gmtkn55_Amino20x4:ASP_xay
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_Amino20x4:ASP_xaz"
  reference_value: 2.897
  setup:
    reaction_formula: "1 g_ASP_xaz -> 1 g_ASP_xau"
    reaction_geometries:
      g_ASP_xaz: gmtkn55_Amino20x4:ASP_xaz
      g_ASP_xau: gmtkn55_Amino20x4:ASP_xau
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn55_Amino20x4:ASP_xaz"
  reference_value: 3.113
  setup:
    reaction_formula: "1 g_ASP_xaz -> 1 g_ASP_xbc"
    reaction_geometries:
      g_ASP_xaz: gmtkn55_Amino20x4:ASP_xaz
      g_ASP_xbc: gmtkn55_Amino20x4:ASP_xbc
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn55_Amino20x4:CYS_xai"
  reference_value: 0.277
  setup:
    reaction_formula: "1 g_CYS_xai -> 1 g_CYS_xah"
    reaction_geometries:
      g_CYS_xai: gmtkn55_Amino20x4:CYS_xai
      g_CYS_xah: gmtkn55_Amino20x4:CYS_xah
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn55_Amino20x4:CYS_xai"
  reference_value: 0.979
  setup:
    reaction_formula: "1 g_CYS_xai -> 1 g_CYS_xag"
    reaction_geometries:
      g_CYS_xai: gmtkn55_Amino20x4:CYS_xai
      g_CYS_xag: gmtkn55_Amino20x4:CYS_xag
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "19"
  shortname: "19"
  geometry: "gmtkn55_Amino20x4:CYS_xai"
  reference_value: 0.992
  setup:
    reaction_formula: "1 g_CYS_xai -> 1 g_CYS_xao"
    reaction_geometries:
      g_CYS_xai: gmtkn55_Amino20x4:CYS_xai
      g_CYS_xao: gmtkn55_Amino20x4:CYS_xao
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "20"
  shortname: "20"
  geometry: "gmtkn55_Amino20x4:CYS_xai"
  reference_value: 2.373
  setup:
    reaction_formula: "1 g_CYS_xai -> 1 g_CYS_xal"
    reaction_geometries:
      g_CYS_xai: gmtkn55_Amino20x4:CYS_xai
      g_CYS_xal: gmtkn55_Amino20x4:CYS_xal
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "21"
  shortname: "21"
  geometry: "gmtkn55_Amino20x4:GLN_xai"
  reference_value: 0.424
  setup:
    reaction_formula: "1 g_GLN_xai -> 1 g_GLN_xan"
    reaction_geometries:
      g_GLN_xai: gmtkn55_Amino20x4:GLN_xai
      g_GLN_xan: gmtkn55_Amino20x4:GLN_xan
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "22"
  shortname: "22"
  geometry: "gmtkn55_Amino20x4:GLN_xai"
  reference_value: 3.272
  setup:
    reaction_formula: "1 g_GLN_xai -> 1 g_GLN_xat"
    reaction_geometries:
      g_GLN_xai: gmtkn55_Amino20x4:GLN_xai
      g_GLN_xat: gmtkn55_Amino20x4:GLN_xat
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "23"
  shortname: "23"
  geometry: "gmtkn55_Amino20x4:GLN_xai"
  reference_value: 4.045
  setup:
    reaction_formula: "1 g_GLN_xai -> 1 g_GLN_xap"
    reaction_geometries:
      g_GLN_xai: gmtkn55_Amino20x4:GLN_xai
      g_GLN_xap: gmtkn55_Amino20x4:GLN_xap
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "24"
  shortname: "24"
  geometry: "gmtkn55_Amino20x4:GLN_xai"
  reference_value: 4.152
  setup:
    reaction_formula: "1 g_GLN_xai -> 1 g_GLN_xal"
    reaction_geometries:
      g_GLN_xai: gmtkn55_Amino20x4:GLN_xai
      g_GLN_xal: gmtkn55_Amino20x4:GLN_xal
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "25"
  shortname: "25"
  geometry: "gmtkn55_Amino20x4:GLU_xbi"
  reference_value: 1.335
  setup:
    reaction_formula: "1 g_GLU_xbi -> 1 g_GLU_xav"
    reaction_geometries:
      g_GLU_xbi: gmtkn55_Amino20x4:GLU_xbi
      g_GLU_xav: gmtkn55_Amino20x4:GLU_xav
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "26"
  shortname: "26"
  geometry: "gmtkn55_Amino20x4:GLU_xbi"
  reference_value: 1.545
  setup:
    reaction_formula: "1 g_GLU_xbi -> 1 g_GLU_xal"
    reaction_geometries:
      g_GLU_xbi: gmtkn55_Amino20x4:GLU_xbi
      g_GLU_xal: gmtkn55_Amino20x4:GLU_xal
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "27"
  shortname: "27"
  geometry: "gmtkn55_Amino20x4:GLU_xbi"
  reference_value: 2.939
  setup:
    reaction_formula: "1 g_GLU_xbi -> 1 g_GLU_xar"
    reaction_geometries:
      g_GLU_xbi: gmtkn55_Amino20x4:GLU_xbi
      g_GLU_xar: gmtkn55_Amino20x4:GLU_xar
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "28"
  shortname: "28"
  geometry: "gmtkn55_Amino20x4:GLU_xbi"
  reference_value: 5.216
  setup:
    reaction_formula: "1 g_GLU_xbi -> 1 g_GLU_xad"
    reaction_geometries:
      g_GLU_xbi: gmtkn55_Amino20x4:GLU_xbi
      g_GLU_xad: gmtkn55_Amino20x4:GLU_xad
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "29"
  shortname: "29"
  geometry: "gmtkn55_Amino20x4:GLY_xac"
  reference_value: 1.091
  setup:
    reaction_formula: "1 g_GLY_xac -> 1 g_GLY_xae"
    reaction_geometries:
      g_GLY_xac: gmtkn55_Amino20x4:GLY_xac
      g_GLY_xae: gmtkn55_Amino20x4:GLY_xae
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "30"
  shortname: "30"
  geometry: "gmtkn55_Amino20x4:GLY_xac"
  reference_value: 2.627
  setup:
    reaction_formula: "1 g_GLY_xac -> 1 g_GLY_xad"
    reaction_geometries:
      g_GLY_xac: gmtkn55_Amino20x4:GLY_xac
      g_GLY_xad: gmtkn55_Amino20x4:GLY_xad
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "31"
  shortname: "31"
  geometry: "gmtkn55_Amino20x4:GLY_xac"
  reference_value: 2.743
  setup:
    reaction_formula: "1 g_GLY_xac -> 1 g_GLY_xab"
    reaction_geometries:
      g_GLY_xac: gmtkn55_Amino20x4:GLY_xac
      g_GLY_xab: gmtkn55_Amino20x4:GLY_xab
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "32"
  shortname: "32"
  geometry: "gmtkn55_Amino20x4:GLY_xac"
  reference_value: 4.086
  setup:
    reaction_formula: "1 g_GLY_xac -> 1 g_GLY_xag"
    reaction_geometries:
      g_GLY_xac: gmtkn55_Amino20x4:GLY_xac
      g_GLY_xag: gmtkn55_Amino20x4:GLY_xag
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "33"
  shortname: "33"
  geometry: "gmtkn55_Amino20x4:HIS_xaq"
  reference_value: 2.769
  setup:
    reaction_formula: "1 g_HIS_xaq -> 1 g_HIS_xam"
    reaction_geometries:
      g_HIS_xaq: gmtkn55_Amino20x4:HIS_xaq
      g_HIS_xam: gmtkn55_Amino20x4:HIS_xam
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "34"
  shortname: "34"
  geometry: "gmtkn55_Amino20x4:HIS_xaq"
  reference_value: 2.992
  setup:
    reaction_formula: "1 g_HIS_xaq -> 1 g_HIS_xah"
    reaction_geometries:
      g_HIS_xaq: gmtkn55_Amino20x4:HIS_xaq
      g_HIS_xah: gmtkn55_Amino20x4:HIS_xah
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "35"
  shortname: "35"
  geometry: "gmtkn55_Amino20x4:HIS_xaq"
  reference_value: 7.318
  setup:
    reaction_formula: "1 g_HIS_xaq -> 1 g_HIS_xau"
    reaction_geometries:
      g_HIS_xaq: gmtkn55_Amino20x4:HIS_xaq
      g_HIS_xau: gmtkn55_Amino20x4:HIS_xau
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "36"
  shortname: "36"
  geometry: "gmtkn55_Amino20x4:HIS_xaq"
  reference_value: 7.370
  setup:
    reaction_formula: "1 g_HIS_xaq -> 1 g_HIS_xav"
    reaction_geometries:
      g_HIS_xaq: gmtkn55_Amino20x4:HIS_xaq
      g_HIS_xav: gmtkn55_Amino20x4:HIS_xav
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "37"
  shortname: "37"
  geometry: "gmtkn55_Amino20x4:ILE_xae"
  reference_value: 0.187
  setup:
    reaction_formula: "1 g_ILE_xae -> 1 g_ILE_xaj"
    reaction_geometries:
      g_ILE_xae: gmtkn55_Amino20x4:ILE_xae
      g_ILE_xaj: gmtkn55_Amino20x4:ILE_xaj
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "38"
  shortname: "38"
  geometry: "gmtkn55_Amino20x4:ILE_xae"
  reference_value: 0.595
  setup:
    reaction_formula: "1 g_ILE_xae -> 1 g_ILE_xaq"
    reaction_geometries:
      g_ILE_xae: gmtkn55_Amino20x4:ILE_xae
      g_ILE_xaq: gmtkn55_Amino20x4:ILE_xaq
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "39"
  shortname: "39"
  geometry: "gmtkn55_Amino20x4:ILE_xae"
  reference_value: 0.963
  setup:
    reaction_formula: "1 g_ILE_xae -> 1 g_ILE_xag"
    reaction_geometries:
      g_ILE_xae: gmtkn55_Amino20x4:ILE_xae
      g_ILE_xag: gmtkn55_Amino20x4:ILE_xag
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "40"
  shortname: "40"
  geometry: "gmtkn55_Amino20x4:ILE_xae"
  reference_value: 0.995
  setup:
    reaction_formula: "1 g_ILE_xae -> 1 g_ILE_xak"
    reaction_geometries:
      g_ILE_xae: gmtkn55_Amino20x4:ILE_xae
      g_ILE_xak: gmtkn55_Amino20x4:ILE_xak
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "41"
  shortname: "41"
  geometry: "gmtkn55_Amino20x4:LEU_xap"
  reference_value: 0.338
  setup:
    reaction_formula: "1 g_LEU_xap -> 1 g_LEU_xad"
    reaction_geometries:
      g_LEU_xap: gmtkn55_Amino20x4:LEU_xap
      g_LEU_xad: gmtkn55_Amino20x4:LEU_xad
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "42"
  shortname: "42"
  geometry: "gmtkn55_Amino20x4:LEU_xap"
  reference_value: 1.524
  setup:
    reaction_formula: "1 g_LEU_xap -> 1 g_LEU_xae"
    reaction_geometries:
      g_LEU_xap: gmtkn55_Amino20x4:LEU_xap
      g_LEU_xae: gmtkn55_Amino20x4:LEU_xae
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "43"
  shortname: "43"
  geometry: "gmtkn55_Amino20x4:LEU_xap"
  reference_value: 1.686
  setup:
    reaction_formula: "1 g_LEU_xap -> 1 g_LEU_xbb"
    reaction_geometries:
      g_LEU_xap: gmtkn55_Amino20x4:LEU_xap
      g_LEU_xbb: gmtkn55_Amino20x4:LEU_xbb
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "44"
  shortname: "44"
  geometry: "gmtkn55_Amino20x4:LEU_xap"
  reference_value: 1.952
  setup:
    reaction_formula: "1 g_LEU_xap -> 1 g_LEU_xaq"
    reaction_geometries:
      g_LEU_xap: gmtkn55_Amino20x4:LEU_xap
      g_LEU_xaq: gmtkn55_Amino20x4:LEU_xaq
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "45"
  shortname: "45"
  geometry: "gmtkn55_Amino20x4:LYS_xap"
  reference_value: 0.058
  setup:
    reaction_formula: "1 g_LYS_xap -> 1 g_LYS_xao"
    reaction_geometries:
      g_LYS_xap: gmtkn55_Amino20x4:LYS_xap
      g_LYS_xao: gmtkn55_Amino20x4:LYS_xao
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "46"
  shortname: "46"
  geometry: "gmtkn55_Amino20x4:LYS_xap"
  reference_value: 0.199
  setup:
    reaction_formula: "1 g_LYS_xap -> 1 g_LYS_xan"
    reaction_geometries:
      g_LYS_xap: gmtkn55_Amino20x4:LYS_xap
      g_LYS_xan: gmtkn55_Amino20x4:LYS_xan
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "47"
  shortname: "47"
  geometry: "gmtkn55_Amino20x4:LYS_xap"
  reference_value: 0.456
  setup:
    reaction_formula: "1 g_LYS_xap -> 1 g_LYS_xas"
    reaction_geometries:
      g_LYS_xap: gmtkn55_Amino20x4:LYS_xap
      g_LYS_xas: gmtkn55_Amino20x4:LYS_xas
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "48"
  shortname: "48"
  geometry: "gmtkn55_Amino20x4:LYS_xap"
  reference_value: 0.540
  setup:
    reaction_formula: "1 g_LYS_xap -> 1 g_LYS_xat"
    reaction_geometries:
      g_LYS_xap: gmtkn55_Amino20x4:LYS_xap
      g_LYS_xat: gmtkn55_Amino20x4:LYS_xat
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "49"
  shortname: "49"
  geometry: "gmtkn55_Amino20x4:MET_xbf"
  reference_value: 1.814
  setup:
    reaction_formula: "1 g_MET_xbf -> 1 g_MET_xag"
    reaction_geometries:
      g_MET_xbf: gmtkn55_Amino20x4:MET_xbf
      g_MET_xag: gmtkn55_Amino20x4:MET_xag
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "50"
  shortname: "50"
  geometry: "gmtkn55_Amino20x4:MET_xbf"
  reference_value: 2.459
  setup:
    reaction_formula: "1 g_MET_xbf -> 1 g_MET_xbm"
    reaction_geometries:
      g_MET_xbf: gmtkn55_Amino20x4:MET_xbf
      g_MET_xbm: gmtkn55_Amino20x4:MET_xbm
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "51"
  shortname: "51"
  geometry: "gmtkn55_Amino20x4:MET_xbf"
  reference_value: 2.466
  setup:
    reaction_formula: "1 g_MET_xbf -> 1 g_MET_xav"
    reaction_geometries:
      g_MET_xbf: gmtkn55_Amino20x4:MET_xbf
      g_MET_xav: gmtkn55_Amino20x4:MET_xav
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "52"
  shortname: "52"
  geometry: "gmtkn55_Amino20x4:MET_xbf"
  reference_value: 2.896
  setup:
    reaction_formula: "1 g_MET_xbf -> 1 g_MET_xbo"
    reaction_geometries:
      g_MET_xbf: gmtkn55_Amino20x4:MET_xbf
      g_MET_xbo: gmtkn55_Amino20x4:MET_xbo
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "53"
  shortname: "53"
  geometry: "gmtkn55_Amino20x4:PHE_xaw"
  reference_value: 0.872
  setup:
    reaction_formula: "1 g_PHE_xaw -> 1 g_PHE_xab"
    reaction_geometries:
      g_PHE_xaw: gmtkn55_Amino20x4:PHE_xaw
      g_PHE_xab: gmtkn55_Amino20x4:PHE_xab
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "54"
  shortname: "54"
  geometry: "gmtkn55_Amino20x4:PHE_xaw"
  reference_value: 1.719
  setup:
    reaction_formula: "1 g_PHE_xaw -> 1 g_PHE_xar"
    reaction_geometries:
      g_PHE_xaw: gmtkn55_Amino20x4:PHE_xaw
      g_PHE_xar: gmtkn55_Amino20x4:PHE_xar
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "55"
  shortname: "55"
  geometry: "gmtkn55_Amino20x4:PHE_xaw"
  reference_value: 1.840
  setup:
    reaction_formula: "1 g_PHE_xaw -> 1 g_PHE_xan"
    reaction_geometries:
      g_PHE_xaw: gmtkn55_Amino20x4:PHE_xaw
      g_PHE_xan: gmtkn55_Amino20x4:PHE_xan
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "56"
  shortname: "56"
  geometry: "gmtkn55_Amino20x4:PHE_xaw"
  reference_value: 1.889
  setup:
    reaction_formula: "1 g_PHE_xaw -> 1 g_PHE_xal"
    reaction_geometries:
      g_PHE_xaw: gmtkn55_Amino20x4:PHE_xaw
      g_PHE_xal: gmtkn55_Amino20x4:PHE_xal
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "57"
  shortname: "57"
  geometry: "gmtkn55_Amino20x4:PRO_xae"
  reference_value: 1.396
  setup:
    reaction_formula: "1 g_PRO_xae -> 1 g_PRO_xad"
    reaction_geometries:
      g_PRO_xae: gmtkn55_Amino20x4:PRO_xae
      g_PRO_xad: gmtkn55_Amino20x4:PRO_xad
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "58"
  shortname: "58"
  geometry: "gmtkn55_Amino20x4:PRO_xae"
  reference_value: 3.211
  setup:
    reaction_formula: "1 g_PRO_xae -> 1 g_PRO_xac"
    reaction_geometries:
      g_PRO_xae: gmtkn55_Amino20x4:PRO_xae
      g_PRO_xac: gmtkn55_Amino20x4:PRO_xac
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "59"
  shortname: "59"
  geometry: "gmtkn55_Amino20x4:PRO_xae"
  reference_value: 4.187
  setup:
    reaction_formula: "1 g_PRO_xae -> 1 g_PRO_xaf"
    reaction_geometries:
      g_PRO_xae: gmtkn55_Amino20x4:PRO_xae
      g_PRO_xaf: gmtkn55_Amino20x4:PRO_xaf
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "60"
  shortname: "60"
  geometry: "gmtkn55_Amino20x4:PRO_xae"
  reference_value: 6.014
  setup:
    reaction_formula: "1 g_PRO_xae -> 1 g_PRO_xab"
    reaction_geometries:
      g_PRO_xae: gmtkn55_Amino20x4:PRO_xae
      g_PRO_xab: gmtkn55_Amino20x4:PRO_xab
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "61"
  shortname: "61"
  geometry: "gmtkn55_Amino20x4:SER_xad"
  reference_value: 3.026
  setup:
    reaction_formula: "1 g_SER_xad -> 1 g_SER_xah"
    reaction_geometries:
      g_SER_xad: gmtkn55_Amino20x4:SER_xad
      g_SER_xah: gmtkn55_Amino20x4:SER_xah
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "62"
  shortname: "62"
  geometry: "gmtkn55_Amino20x4:SER_xad"
  reference_value: 3.103
  setup:
    reaction_formula: "1 g_SER_xad -> 1 g_SER_xaf"
    reaction_geometries:
      g_SER_xad: gmtkn55_Amino20x4:SER_xad
      g_SER_xaf: gmtkn55_Amino20x4:SER_xaf
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "63"
  shortname: "63"
  geometry: "gmtkn55_Amino20x4:SER_xad"
  reference_value: 3.513
  setup:
    reaction_formula: "1 g_SER_xad -> 1 g_SER_xak"
    reaction_geometries:
      g_SER_xad: gmtkn55_Amino20x4:SER_xad
      g_SER_xak: gmtkn55_Amino20x4:SER_xak
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "64"
  shortname: "64"
  geometry: "gmtkn55_Amino20x4:SER_xad"
  reference_value: 4.183
  setup:
    reaction_formula: "1 g_SER_xad -> 1 g_SER_xar"
    reaction_geometries:
      g_SER_xad: gmtkn55_Amino20x4:SER_xad
      g_SER_xar: gmtkn55_Amino20x4:SER_xar
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "65"
  shortname: "65"
  geometry: "gmtkn55_Amino20x4:THR_xaq"
  reference_value: 1.339
  setup:
    reaction_formula: "1 g_THR_xaq -> 1 g_THR_xab"
    reaction_geometries:
      g_THR_xaq: gmtkn55_Amino20x4:THR_xaq
      g_THR_xab: gmtkn55_Amino20x4:THR_xab
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "66"
  shortname: "66"
  geometry: "gmtkn55_Amino20x4:THR_xaq"
  reference_value: 3.080
  setup:
    reaction_formula: "1 g_THR_xaq -> 1 g_THR_xag"
    reaction_geometries:
      g_THR_xaq: gmtkn55_Amino20x4:THR_xaq
      g_THR_xag: gmtkn55_Amino20x4:THR_xag
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "67"
  shortname: "67"
  geometry: "gmtkn55_Amino20x4:THR_xaq"
  reference_value: 3.506
  setup:
    reaction_formula: "1 g_THR_xaq -> 1 g_THR_xah"
    reaction_geometries:
      g_THR_xaq: gmtkn55_Amino20x4:THR_xaq
      g_THR_xah: gmtkn55_Amino20x4:THR_xah
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "68"
  shortname: "68"
  geometry: "gmtkn55_Amino20x4:THR_xaq"
  reference_value: 4.224
  setup:
    reaction_formula: "1 g_THR_xaq -> 1 g_THR_xal"
    reaction_geometries:
      g_THR_xaq: gmtkn55_Amino20x4:THR_xaq
      g_THR_xal: gmtkn55_Amino20x4:THR_xal
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "69"
  shortname: "69"
  geometry: "gmtkn55_Amino20x4:TRP_xao"
  reference_value: 1.293
  setup:
    reaction_formula: "1 g_TRP_xao -> 1 g_TRP_xag"
    reaction_geometries:
      g_TRP_xao: gmtkn55_Amino20x4:TRP_xao
      g_TRP_xag: gmtkn55_Amino20x4:TRP_xag
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "70"
  shortname: "70"
  geometry: "gmtkn55_Amino20x4:TRP_xao"
  reference_value: 2.828
  setup:
    reaction_formula: "1 g_TRP_xao -> 1 g_TRP_xah"
    reaction_geometries:
      g_TRP_xao: gmtkn55_Amino20x4:TRP_xao
      g_TRP_xah: gmtkn55_Amino20x4:TRP_xah
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "71"
  shortname: "71"
  geometry: "gmtkn55_Amino20x4:TRP_xao"
  reference_value: 3.244
  setup:
    reaction_formula: "1 g_TRP_xao -> 1 g_TRP_xaf"
    reaction_geometries:
      g_TRP_xao: gmtkn55_Amino20x4:TRP_xao
      g_TRP_xaf: gmtkn55_Amino20x4:TRP_xaf
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "72"
  shortname: "72"
  geometry: "gmtkn55_Amino20x4:TRP_xao"
  reference_value: 4.057
  setup:
    reaction_formula: "1 g_TRP_xao -> 1 g_TRP_xac"
    reaction_geometries:
      g_TRP_xao: gmtkn55_Amino20x4:TRP_xao
      g_TRP_xac: gmtkn55_Amino20x4:TRP_xac
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "73"
  shortname: "73"
  geometry: "gmtkn55_Amino20x4:TYR_xag"
  reference_value: 0.093
  setup:
    reaction_formula: "1 g_TYR_xag -> 1 g_TYR_xar"
    reaction_geometries:
      g_TYR_xag: gmtkn55_Amino20x4:TYR_xag
      g_TYR_xar: gmtkn55_Amino20x4:TYR_xar
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "74"
  shortname: "74"
  geometry: "gmtkn55_Amino20x4:TYR_xag"
  reference_value: 0.903
  setup:
    reaction_formula: "1 g_TYR_xag -> 1 g_TYR_xab"
    reaction_geometries:
      g_TYR_xag: gmtkn55_Amino20x4:TYR_xag
      g_TYR_xab: gmtkn55_Amino20x4:TYR_xab
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "75"
  shortname: "75"
  geometry: "gmtkn55_Amino20x4:TYR_xag"
  reference_value: 1.707
  setup:
    reaction_formula: "1 g_TYR_xag -> 1 g_TYR_xah"
    reaction_geometries:
      g_TYR_xag: gmtkn55_Amino20x4:TYR_xag
      g_TYR_xah: gmtkn55_Amino20x4:TYR_xah
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "76"
  shortname: "76"
  geometry: "gmtkn55_Amino20x4:TYR_xag"
  reference_value: 1.772
  setup:
    reaction_formula: "1 g_TYR_xag -> 1 g_TYR_xan"
    reaction_geometries:
      g_TYR_xag: gmtkn55_Amino20x4:TYR_xag
      g_TYR_xan: gmtkn55_Amino20x4:TYR_xan
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "77"
  shortname: "77"
  geometry: "gmtkn55_Amino20x4:VAL_xad"
  reference_value: 0.849
  setup:
    reaction_formula: "1 g_VAL_xad -> 1 g_VAL_xaj"
    reaction_geometries:
      g_VAL_xad: gmtkn55_Amino20x4:VAL_xad
      g_VAL_xaj: gmtkn55_Amino20x4:VAL_xaj
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "78"
  shortname: "78"
  geometry: "gmtkn55_Amino20x4:VAL_xad"
  reference_value: 0.860
  setup:
    reaction_formula: "1 g_VAL_xad -> 1 g_VAL_xah"
    reaction_geometries:
      g_VAL_xad: gmtkn55_Amino20x4:VAL_xad
      g_VAL_xah: gmtkn55_Amino20x4:VAL_xah
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "79"
  shortname: "79"
  geometry: "gmtkn55_Amino20x4:VAL_xad"
  reference_value: 1.355
  setup:
    reaction_formula: "1 g_VAL_xad -> 1 g_VAL_xaf"
    reaction_geometries:
      g_VAL_xad: gmtkn55_Amino20x4:VAL_xad
      g_VAL_xaf: gmtkn55_Amino20x4:VAL_xaf
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "80"
  shortname: "80"
  geometry: "gmtkn55_Amino20x4:VAL_xad"
  reference_value: 1.484
  setup:
    reaction_formula: "1 g_VAL_xad -> 1 g_VAL_xak"
    reaction_geometries:
      g_VAL_xad: gmtkn55_Amino20x4:VAL_xad
      g_VAL_xak: gmtkn55_Amino20x4:VAL_xak
  tags: ""