PyHDX 0.4.4+45.g73796dc.dirty 
2025/12/17 13:48:44 (1765975724) 

Metadata
--------
r1: 1
r2: 1
r2_reference: false
epochs: 1000
patience: 50
stop_loss: 5.0e-06
optimizer: SGD
lr: 10000.0
momentum: 0.5
nesterov: true
model_name: DeltaGFit
total_loss: 3.441104855145064
mse_loss: 3.2541436476480294
reg_loss: 0.18696120749703438
regularization_percentage: 5.433173802230819
epochs_run: 1000

state    SecB WT apo                                                                 SecB his dimer apo                                                                
quantity    sequence           _dG            dG        pfact     k_obs   covariance           sequence           _dG            dG        pfact     k_obs   covariance
r_number                                                                                                                                                               
10                 T  19764.470929  19764.470929  2543.755680  0.064685  1450.401268                  T  19764.395749  19764.395749  2543.679808  0.064687  1710.881477
11                 F  19428.057809  19428.057809  2225.924576  0.061481  1433.042281                  F  19427.987851  19427.987851  2225.862797  0.061483  1689.783645
12                 Q  20684.871118  20684.871118  3664.907399  0.053984   833.153643                  Q  20684.861224  20684.861224  3664.893014  0.053985  1062.832736
13                 I  17084.403146  17084.403146   878.399299  0.050381   819.697274                  I  17084.360563  17084.360563   878.384459  0.050381  1056.686336
14                 Q  19088.412779  19088.412779  1945.309132  0.052148   826.027107                  Q  19088.287292  19088.287292  1945.212285  0.052151  1058.875757
15                 R  21613.701875  21613.701875  5297.893536  0.053984   833.081057                  R  21613.685735  21613.685735  5297.859610  0.053984  1062.752951
16                 I  17186.067378  17186.067378   914.553300  0.050672   820.780039                  I  17186.011060  17186.011060   914.532866  0.050673  1057.010865
17                 Y  17186.061692  17186.061692   914.551237  0.051852   825.359457                  Y  17185.987827  17185.987827   914.524436  0.051854  1058.859590
18                 T  19410.146753           NaN          NaN       NaN          NaN                  T  19410.146753           NaN          NaN       NaN          NaN
19                 K  22393.694355  22393.694355  7219.351418  0.030053  1077.524732                  K  22393.663334  22393.663334  7219.262568  0.030054  1138.998200
20                 D  22652.848067  22652.848067  8001.126104  0.031144  1042.444261                  D  22652.813930  22652.813930  8001.017741  0.031144  1099.877172
21                 I  16268.741848  16268.741848   635.552138  0.029030  1115.343871                  I  16268.685742  16268.685742   635.537992  0.029030  1181.248719
22                 S  22052.074001  22052.074001  6304.287483  0.032866   692.146579                  S  21973.219414  21973.219414  6110.111513  0.033910   717.380982
23                 F  21685.023652  21685.023652  5449.945693  0.031621   709.782717                  F  21605.042581  21605.042581  5279.723819  0.032640   734.373509
24                 E  21047.243676  21047.243676  4231.563318  0.031623   709.773200                  E  20967.276044  20967.276044  4099.417870  0.032642   734.371546
25                 A  19778.610998  19778.610998  2558.066151  0.041560   589.431968                  A  19641.778757  19641.778757  2422.898276  0.043878   623.889655
26                 P  20233.575225           NaN          NaN       NaN          NaN                  P  20233.575225           NaN          NaN       NaN          NaN
27                 N  21996.550984  21996.550984  6166.933045  0.043282   584.639015                  N  21862.257974  21862.257974  5846.960500  0.045650   621.287591
28                 A  22299.873172  22299.873172  6955.566735  0.045087   581.317141                  A  22168.310556  22168.310556  6601.823411  0.047503   620.201077
29                 P  20143.130903           NaN          NaN       NaN          NaN                  P  20143.130903           NaN          NaN       NaN          NaN
30                 H  19088.449661  19088.449661  1945.337597  0.043293   584.771591                  H  18954.283218  18954.283218  1844.495988  0.045659   621.473798
31                 V  17698.564177  17698.564177  1120.762778  0.041576   589.598494                  V  17561.918471  17561.918471  1061.620386  0.043891   624.137911
32                 F  18337.920954  18337.920954  1444.364207  0.043298   584.838808                  F  18203.818573  18203.818573  1369.526658  0.045663   621.568158
33                 Q  20339.481337  20339.481337  3195.592179  0.061910   772.125243                  Q  20339.501087  20339.501087  3195.617219  0.061910   821.890595
34                 K  19857.547176  19857.547176  2639.445520  0.082181  1334.734141                  K  19857.480266  19857.480266  2639.375455  0.082183  1497.442327