Supplementary Table. Calculated pKa and $\Delta $ G (kcal/mol) for all the microstate pairs considered. Attached csv file,,
SM01_micro001-SM01_micro005,-5.87,-8.00745191
SM01_micro001-SM01_micro006,23.45,31.98888369
SM01_micro004-SM01_micro002,12.54,17.10620902
SM01_micro005-SM01_micro004,18.53,25.27735671
SM01_micro005-SM01_micro010,18.99,25.9048572
SM01_micro006-SM01_micro004,-11.65,-15.89213198
SM01_micro008-SM01_micro004,-23.39,-31.9070358
SM01_micro009-SM01_micro005,-11.11,-15.15550097
SM01_micro009-SM01_micro008,15.81,21.56691903
SM01_micro010-SM01_micro002,10.5,14.32338076
SM02_micro002-SM02_micro011,8.68,11.84066143
SM02_micro003-SM02_micro011,-25.24,-34.43067908
SM02_micro004-SM02_micro002,-28.02,-38.22296465
SM02_micro004-SM02_micro007,-4.03,-5.497449948
SM02_micro005-SM02_micro002,-15.53,-21.18496221
SM02_micro005-SM02_micro003,-29.8,-40.65111872
SM02_micro006-SM02_micro002,-18.99,-25.9048572
SM02_micro007-SM02_micro011,-20.64,-28.15567418
SM02_micro008-SM02_micro004,-10.91,-14.88267467
SM02_micro008-SM02_micro006,-18.11,-24.70442148
SM02_micro012-SM02_micro004,-9.93,-13.5458258
SM02_micro012-SM02_micro005,-7.35,-10.02636653
SM02_micro013-SM02_micro005,-26.31,-35.89029979
SM02_micro013-SM02_micro006,-12.88,-17.57001373
SM02_micro014-SM02_micro008,-22.94,-31.29317663
SM02_micro014-SM02_micro012,-35.19,-48.00378751
SM02_micro014-SM02_micro013,-16.23,-22.13985426
SM03_micro001-SM03_micro004,-1.38,-1.882501471
SM03_micro001-SM03_micro012,-8.13,-11.0903891
SM03_micro002-SM03_micro014,30.41,41.48323894
SM03_micro004-SM03_micro002,-8.92,-12.16805299
SM03_micro009-SM03_micro002,-8.28,-11.29500883
SM03_micro010-SM03_micro014,8.81,12.01799852
SM03_micro011-SM03_micro009,-11.62,-15.85120804
SM03_micro011-SM03_micro012,-15.85,-21.62148429
SM03_micro012-SM03_micro002,-2.25,-3.069295877
SM03_micro012-SM03_micro010,21.67,29.56072962
SM03_micro013-SM03_micro002,0.24,0.32739156
SM03_micro015-SM03_micro004,-10.99,-14.99180519
SM03_micro015-SM03_micro009,-12.54,-17.10620902
SM03_micro016-SM03_micro012,-15.27,-20.83028802
SM03_micro016-SM03_micro013,-6.08,-8.293919525
SM03_micro020-SM03_micro013,-26.61,-36.29953924
SM03_micro021-SM03_micro001,-52.93,-72.20348034
SM03_micro022-SM03_micro009,-7.04,-9.603485766
SM03_micro022-SM03_micro013,-14.51,-19.79354808
SM03_micro023-SM03_micro004,-11.05,-15.07365308
SM03_micro023-SM03_micro013,-15.96,-21.77153875
SM03_micro024-SM03_micro001,-20.79,-28.3602939
SM03_micro024-SM03_micro016,-19.29,-26.31409665
SM03_micro024-SM03_micro023,-7.09,-9.671692341
SM04_micro002-SM04_micro003,-27.98,-38.16839939
SM04_micro002-SM04_micro004,5.23,7.134407749
SM04_micro003-SM04_micro005,9.91,13.51854317
SM04_micro004-SM04_micro005,-33.89,-46.23041656
SM04_micro006-SM04_micro003,-17.12,-23.35393129
SM04_micro006-SM04_micro009,8.24,11.24044357
SM04_micro008-SM04_micro003,-17.54,-23.92686652
SM04_micro009-SM04_micro005,-18.29,-24.94996515
SM04_micro013-SM04_micro002,-18.82,-25.67295485
SM04_micro013-SM04_micro008,-5.53,-7.5436472
SM04_micro014-SM04_micro002,-10.41,-14.20060892
SM04_micro014-SM04_micro006,-6.91,-9.426148671
SM04_micro015-SM04_micro006,-21.35,-29.12420754
SM04_micro015-SM04_micro008,-11.56,-15.76936015
SM04_micro016-SM04_micro013,-23.05,-31.44323109
SM04_micro016-SM04_micro014,-32.05,-43.7204146
SM04_micro016-SM04_micro015,-16.31,-22.24898478
SM05_micro001-SM05_micro002,20.98,28.61947889
SM05_micro003-SM05_micro009,-28.85,-39.3551938
SM05_micro005-SM05_micro009,-24.72,-33.7213307
SM05_micro005-SM05_micro010,-24.48,-33.39393914
SM05_micro005-SM05_micro011,-13.73,-18.72952551
SM05_micro006-SM05_micro002,29.91,40.80117319
SM05_micro008-SM05_micro002,9.97,13.60039106
SM05_micro009-SM05_micro001,1.31,1.787012266
SM05_micro009-SM05_micro008,9.24,12.60457507
SM05_micro010-SM05_micro001,-1.56,-2.128045141
SM05_micro010-SM05_micro006,-12.83,-17.50180716
SM05_micro011-SM05_micro006,-23.61,-32.20714473
SM05_micro011-SM05_micro008,-1.91,-2.605491167
SM06_micro001-SM06_micro008,13.83,18.86593866
SM06_micro002-SM06_micro004,-1.85,-2.523643277
SM06_micro002-SM06_micro005,4.84,6.602396464
SM06_micro002-SM06_micro007,-17.49,-23.85865995
SM06_micro003-SM06_micro009,-7.36,-10.04000785
SM06_micro003-SM06_micro011,-4.95,-6.752450929
SM06_micro004-SM06_micro009,-19.51,-26.61420558
SM06_micro004-SM06_micro010,8.77,11.96343326
SM06_micro005-SM06_micro001,-15.47,-21.10311432
SM06_micro005-SM06_micro010,10.96,14.95088125
SM06_micro006-SM06_micro001,-1.13,-1.541468596
SM06_micro006-SM06_micro011,-2.61,-3.560383217
SM06_micro007-SM06_micro001,0.26,0.35467419
SM06_micro007-SM06_micro009,-3.76,-5.129134443
SM06_micro009-SM06_micro008,13.12,17.89740529
SM06_micro010-SM06_micro008,-11.04,-15.06001177
SM06_micro011-SM06_micro008,10.59,14.44615259
SM06_micro012-SM06_micro003,-18.96,-25.86393326
SM06_micro012-SM06_micro006,-26.25,-35.8084519
SM06_micro012-SM06_micro007,-25.62,-34.94904905
SM07_micro002-SM07_micro012,-2.69,-3.669513737
SM07_micro003-SM07_micro012,-3.06,-4.174242393
SM07_micro004-SM07_micro012,14.27,19.46615652
SM07_micro006-SM07_micro002,4.52,6.165874384
SM07_micro006-SM07_micro004,-9.84,-13.42305397
SM07_micro007-SM07_micro003,-1.29,-1.759729636
SM07_micro007-SM07_micro004,-17.21,-23.47670313
SM07_micro011-SM07_micro004,-18.59,-25.3592046
SM07_micro013-SM07_micro006,-18.27,-24.92268252
SM07_micro013-SM07_micro011,-5.55,-7.57092983
SM07_micro014-SM07_micro006,-9.78,-13.34120608
SM07_micro014-SM07_micro007,-6.71,-9.153322371
SM07_micro015-SM07_micro007,-21.16,-28.86502256
SM07_micro015-SM07_micro011,-11.51,-15.70115357
SM07_micro016-SM07_micro013,-22.83,-31.14312216
SM07_micro016-SM07_micro014,-31.45,-42.9019357
SM07_micro016-SM07_micro015,-16.13,-22.00344111
SM08_micro002-SM08_micro008,-24.82,-33.85774385
SM08_micro002-SM08_micro010,-2.77,-3.778644257
SM08_micro002-SM08_micro011,-5.69,-7.76190824
SM08_micro003-SM08_micro004,10.22,13.94142394
SM08_micro006-SM08_micro004,19.49,26.58692295
SM08_micro008-SM08_micro006,8.21,11.19951962
SM08_micro008-SM08_micro009,-14.88,-20.29827673
SM08_micro009-SM08_micro004,16.96,23.13567025
SM08_micro010-SM08_micro003,5.85,7.98016928
SM08_micro010-SM08_micro009,-0.1,-0.13641315
SM08_micro011-SM08_micro003,6.67,9.098757111
SM08_micro011-SM08_micro006,1.89,2.578208537
SM09_micro001-SM09_micro002,0.24,0.32739156
SM09_micro001-SM09_micro003,-6.59,-8.98962659
SM09_micro002-SM09_micro009,-1.23,-1.677881746
SM09_micro003-SM09_micro009,4.89,6.670603039
SM09_micro005-SM09_micro003,1.81,2.469078017
SM09_micro005-SM09_micro011,4.89,6.670603039
SM09_micro006-SM09_micro003,-11.43,-15.59202305
SM09_micro008-SM09_micro001,-24.34,-33.20296073
SM09_micro008-SM09_micro006,-6.28,-8.566745825
SM09_micro011-SM09_micro009,-1,-1.364131501
SM09_micro013-SM09_micro001,-9.05,-12.34539008
SM09_micro013-SM09_micro005,-7.29,-9.944518641
SM09_micro014-SM09_micro005,-25.69,-35.04453826
SM09_micro014-SM09_micro006,-12.44,-16.96979587
SM09_micro015-SM09_micro008,-23.1,-31.51143767
SM09_micro015-SM09_micro013,-35.34,-48.20840724
SM09_micro015-SM09_micro014,-16.94,-23.10838762
SM10_micro002-SM10_micro022,23.67,32.28899262
SM10_micro003-SM10_micro008,-11.25,-15.34647938
SM10_micro003-SM10_micro019,-17.83,-24.32246466
SM10_micro003-SM10_micro036,-15.88,-21.66240823
SM10_micro004-SM10_micro002,9.45,12.89104268
SM10_micro004-SM10_micro018,11.73,16.0012625
SM10_micro005-SM10_micro004,-1.96,-2.673697742
SM10_micro005-SM10_micro014,3.87,5.279188908
SM10_micro006-SM10_micro013,-10.23,-13.95506525
SM10_micro006-SM10_micro020,-0.66,-0.900326791
SM10_micro006-SM10_micro023,-9.73,-13.2729995
SM10_micro007-SM10_micro023,-9.92,-13.53218449
SM10_micro007-SM10_micro034,3.11,4.242448968
SM10_micro008-SM10_micro023,-11.37,-15.51017516
SM10_micro009-SM10_micro013,15.1,20.59838566
SM10_micro009-SM10_micro034,5.29,7.216255639
SM10_micro010-SM10_micro011,6.15,8.38940873
SM10_micro010-SM10_micro036,6.12,8.348484785
SM10_micro011-SM10_micro023,-8.97,-12.23625956
SM10_micro013-SM10_micro027,11.34,15.46925122
SM10_micro013-SM10_micro030,-1.14,-1.555109911
SM10_micro014-SM10_micro002,-0.23,-0.313750245
SM10_micro015-SM10_micro014,-10.96,-14.95088125
SM10_micro015-SM10_micro017,1.58,2.155327771
SM10_micro015-SM10_micro034,0.68,0.927609421
SM10_micro016-SM10_micro006,-11.81,-16.11039302
SM10_micro016-SM10_micro011,-13.56,-18.49762315
SM10_micro017-SM10_micro002,16.75,22.84920264
SM10_micro017-SM10_micro027,21.54,29.38339253
SM10_micro018-SM10_micro022,38.11,51.9870515
SM10_micro019-SM10_micro017,12.13,16.54691511
SM10_micro020-SM10_micro018,14.24,19.42523257
SM10_micro020-SM10_micro030,-36.13,-49.28607112
SM10_micro021-SM10_micro002,23.06,31.45687241
SM10_micro021-SM10_micro030,16.3,22.23534346
SM10_micro023-SM10_micro018,26.23,35.78116927
SM10_micro023-SM10_micro027,31.59,43.09291411
SM10_micro024-SM10_micro006,-5.9,-8.048375855
SM10_micro024-SM10_micro008,-11.18,-15.25099018
SM10_micro026-SM10_micro009,-9.12,-12.44087929
SM10_micro026-SM10_micro015,-5.08,-6.929788024
SM10_micro026-SM10_micro031,-4.76,-6.493265944
SM10_micro027-SM10_micro022,25.93,35.37192982
SM10_micro028-SM10_micro006,-3.16,-4.310655543
SM10_micro028-SM10_micro031,-7.73,-10.5447365
SM10_micro028-SM10_micro036,-8.48,-11.56783513
SM10_micro028-SM10_micro037,-2.32,-3.164785082
SM10_micro030-SM10_micro022,38.23,52.15074728
SM10_micro031-SM10_micro013,12.41,16.92887193
SM10_micro031-SM10_micro017,-0.39,-0.532011285
SM10_micro031-SM10_micro021,-10.24,-13.96870657
SM10_micro032-SM10_micro005,-12.85,-17.52908979
SM10_micro032-SM10_micro007,-4.73,-6.452341999
SM10_micro032-SM10_micro015,0.23,0.313750245
SM10_micro032-SM10_micro036,-11.62,-15.85120804
SM10_micro033-SM10_micro006,-1.16,-1.582392541
SM10_micro033-SM10_micro007,-2.49,-3.396687437
SM10_micro033-SM10_micro009,-3.32,-4.528916583
SM10_micro034-SM10_micro027,10.58,14.43251128
SM10_micro036-SM10_micro004,8.83,12.04528115
SM10_micro036-SM10_micro017,8.66,11.8133788
SM10_micro036-SM10_micro023,-4.07,-5.552015208
SM10_micro037-SM10_micro004,-8.77,-11.96343326
SM10_micro037-SM10_micro020,-4.46,-6.084026494
SM10_micro037-SM10_micro021,-9.97,-13.60039106
SM10_micro038-SM10_micro010,-2.62,-3.574024532
SM10_micro038-SM10_micro016,-3.49,-4.760818938
SM10_micro038-SM10_micro028,-15.21,-20.74844013
SM11_micro005-SM11_micro007,12.92,17.62457899
SM11_micro008-SM11_micro005,-11.21,-15.29191412
SM11_micro008-SM11_micro028,9.4,12.82283611
SM11_micro009-SM11_micro005,-5.46,-7.448157995
SM11_micro009-SM11_micro030,16.53,22.54909371
SM11_micro011-SM11_micro005,-19.62,-26.76426005
SM11_micro011-SM11_micro029,13.36,18.22479685
SM11_micro013-SM11_micro005,-11.46,-15.632947
SM11_micro017-SM11_micro011,-19.64,-26.79154268
SM11_micro017-SM11_micro013,-10.66,-14.5416418
SM11_micro018-SM11_micro008,-12.69,-17.31082875
SM11_micro018-SM11_micro011,-10.44,-14.24153287
SM11_micro019-SM11_micro008,-23.22,-31.67513345
SM11_micro019-SM11_micro013,-11.98,-16.34229538
SM11_micro021-SM11_micro009,-5.53,-7.5436472
SM11_micro021-SM11_micro011,-10.71,-14.60984837
SM11_micro022-SM11_micro009,-15.39,-20.9939838
SM11_micro022-SM11_micro013,-11.6,-15.82392541
SM11_micro023-SM11_micro019,-17.1,-23.32664866
SM11_micro023-SM11_micro022,-17.48,-23.84501863
SM11_micro023-SM11_micro031,-29.75,-40.58291215
SM11_micro024-SM11_micro017,-18.42,-25.12730225
SM11_micro024-SM11_micro021,-27.34,-37.29535523
SM11_micro024-SM11_micro022,-17.48,-23.84501863
SM11_micro025-SM11_micro018,-16.09,-21.94887585
SM11_micro025-SM11_micro021,-15.81,-21.56691903
SM11_micro025-SM11_micro031,-18.21,-24.84083463
SM11_micro026-SM11_micro017,-22.92,-31.265894
SM11_micro026-SM11_micro018,-32.12,-43.81590381
SM11_micro026-SM11_micro019,-21.59,-29.4515991
SM11_micro027-SM11_micro023,-29.01,-39.57345484
SM11_micro027-SM11_micro024,-29.01,-39.57345484
SM11_micro027-SM11_micro025,-40.55,-55.31553236
SM11_micro027-SM11_micro026,-24.51,-33.43486309
SM11_micro028-SM11_micro007,11.14,15.19642492
SM11_micro029-SM11_micro007,5.52,7.530005885
SM11_micro030-SM11_micro007,-2.41,-3.287556917
SM11_micro031-SM11_micro008,-10.57,-14.41886996
SM11_micro031-SM11_micro009,-3.13,-4.269731598
SM12_micro001-SM12_micro002,5.78,7.884680075
SM12_micro001-SM12_micro012,-16.78,-22.89012658
SM12_micro002-SM12_micro009,-29.73,-40.55562952
SM12_micro006-SM12_micro011,-10.99,-14.99180519
SM12_micro006-SM12_micro012,-13.93,-19.00235181
SM12_micro008-SM12_micro012,-21.8,-29.73806672
SM12_micro010-SM12_micro006,-25.68,-35.03089694
SM12_micro010-SM12_micro008,-18.11,-24.70442148
SM12_micro011-SM12_micro009,-13.98,-19.07055838
SM12_micro012-SM12_micro009,10.42,14.21425024
SM12_micro013-SM12_micro001,-7.58,-10.34011678
SM12_micro013-SM12_micro006,-10.18,-13.88685868
SM12_micro014-SM12_micro001,-27.04,-36.88611578
SM12_micro014-SM12_micro008,-13.29,-18.12930765
SM12_micro015-SM12_micro010,-23.67,-32.28899262
SM12_micro015-SM12_micro013,-36.06,-49.19058192
SM12_micro015-SM12_micro014,-16.6,-22.64458291
SM13_micro001-SM13_micro005,-11.57,-15.78300146
SM13_micro001-SM13_micro009,-1.49,-2.032555936
SM13_micro003-SM13_micro001,-19.08,-26.02762904
SM13_micro003-SM13_micro008,-18.95,-25.85029194
SM13_micro005-SM13_micro004,16.94,23.10838762
SM13_micro007-SM13_micro004,5.48,7.475440625
SM13_micro008-SM13_micro005,-9.99,-13.62767369
SM13_micro009-SM13_micro004,8.04,10.96761727
SM13_micro012-SM13_micro005,-11.8,-16.09675171
SM13_micro012-SM13_micro007,-1.58,-2.155327771
SM13_micro013-SM13_micro001,-8.61,-11.74517222
SM13_micro013-SM13_micro012,-6.89,-9.398866041
SM13_micro014-SM13_micro008,-11.11,-15.15550097
SM13_micro014-SM13_micro012,-23.32,-31.8115466
SM13_micro015-SM13_micro003,-20.02,-27.30991265
SM13_micro015-SM13_micro013,-30.05,-40.9921516
SM13_micro015-SM13_micro014,-13.62,-18.57947104
SM14_micro001-SM14_micro006,29.18,39.80535719
SM14_micro002-SM14_micro001,-2.57,-3.505817957
SM14_micro002-SM14_micro005,30.89,42.13802206
SM14_micro003-SM14_micro002,-3.65,-4.979079978
SM14_micro003-SM14_micro004,-9.05,-12.34539008
SM14_micro004-SM14_micro001,3.3,4.501633953
SM14_micro005-SM14_micro006,-4.48,-6.111309124
SM15_micro001-SM15_micro004,-9.75,-13.30028213
SM15_micro002-SM15_micro004,12.46,16.9970785
SM15_micro003-SM15_micro001,17.71,24.15876888
SM15_micro003-SM15_micro002,-4.16,-5.674787043
SM16_micro001-SM16_micro003,-21.93,-29.91540381
SM16_micro001-SM16_micro007,-8.32,-11.34957409
SM16_micro002-SM16_micro005,-0.61,-0.832120216
SM16_micro003-SM16_micro005,0.03,0.040923945
SM16_micro004-SM16_micro002,-9.97,-13.60039106
SM16_micro004-SM16_micro007,2.86,3.901416092
SM16_micro006-SM16_micro002,-18.81,-25.65931353
SM16_micro006-SM16_micro003,-21.9,-29.87447987
SM16_micro007-SM16_micro005,-14.16,-19.31610205
SM16_micro008-SM16_micro001,-17.74,-24.19969282
SM16_micro008-SM16_micro004,-25.9,-35.33100587
SM16_micro008-SM16_micro006,-17.96,-24.49980175
SM17_micro004-SM17_micro010,-8.75,-11.93615063
SM17_micro005-SM17_micro010,-8.49,-11.58147644
SM17_micro006-SM17_micro004,-1.51,-2.059838566
SM17_micro006-SM17_micro011,-11.48,-15.66022963
SM17_micro007-SM17_micro005,-2.74,-3.737720312
SM17_micro007-SM17_micro011,-12.45,-16.98343719
SM17_micro008-SM17_micro006,-31.27,-42.65639203
SM17_micro008-SM17_micro007,-28.89,-39.40975906
SM17_micro008-SM17_micro009,-5.85,-7.98016928
SM17_micro009-SM17_micro004,-25.18,-34.34883119
SM17_micro009-SM17_micro005,-25.44,-34.70350538
SM17_micro011-SM17_micro010,1.22,1.664240431
SM18_micro001-SM18_micro013,-0.62,-0.845761531
SM18_micro001-SM18_micro016,-13.16,-17.95197055
SM18_micro001-SM18_micro038,24.43,33.32573257
SM18_micro002-SM18_micro005,5.74,7.830114815
SM18_micro002-SM18_micro020,3.21,4.378862118
SM18_micro002-SM18_micro071,21.71,29.61529488
SM18_micro003-SM18_micro020,-36.62,-49.95449556
SM18_micro003-SM18_micro048,-32.98,-44.9890569
SM18_micro004-SM18_micro002,-11.41,-15.56474042
SM18_micro004-SM18_micro003,31.66,43.18840332
SM18_micro004-SM18_micro025,0.05,0.068206575
SM18_micro004-SM18_micro069,-10.11,-13.79136947
SM18_micro005-SM18_micro049,2.13,2.905600097
SM18_micro007-SM18_micro020,-1.46,-1.991631991
SM18_micro007-SM18_micro070,12.42,16.94251324
SM18_micro009-SM18_micro005,0.77,1.050381256
SM18_micro009-SM18_micro011,18.94,25.83665063
SM18_micro010-SM18_micro009,-18.1,-24.69078017
SM18_micro010-SM18_micro025,-9.63,-13.13658635
SM18_micro010-SM18_micro061,-2.1,-2.864676152
SM18_micro011-SM18_micro049,-9.74,-13.28664082
SM18_micro013-SM18_micro011,12.76,17.40631795
SM18_micro013-SM18_micro065,-0.42,-0.57293523
SM18_micro016-SM18_micro065,12.05,16.43778459
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