REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2oiv_1_A DATA FIRST_RESID 338 DATA SEQUENCE WLLDGHLRAY TDDLARRLRG EPNAHLLHFA DSQVVTMLSS ADPDQQARAQ DATA SEQUENCE RLLAGDDIPP IVFLPINQPN AHWSLLVVDR RNKDAVAAYH YDSMXXKDPQ DATA SEQUENCE QRYLADMAAY HLGLDYQQTH EMPIAIXXXX XSCGDHVLTG IEVLAHRVLD DATA SEQUENCE GTFDYAGGRD LTDIEPDRGL IRDRLAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 338 W HA 0.000 nan 4.660 nan 0.000 0.303 338 W C 0.000 176.598 176.519 0.132 0.000 1.175 338 W CA 0.000 57.413 57.345 0.114 0.000 1.226 338 W CB 0.000 29.553 29.460 0.155 0.000 1.126 339 L N 2.601 124.070 121.223 0.409 0.000 2.312 339 L HA 0.438 4.761 4.340 -0.029 0.000 0.281 339 L C 0.543 177.807 176.870 0.658 0.000 1.070 339 L CA -0.854 54.170 54.840 0.307 0.000 0.805 339 L CB 0.738 42.857 42.059 0.100 0.000 1.174 339 L HN 0.227 nan 8.230 nan 0.000 0.434 340 L N 1.759 123.351 121.223 0.616 0.000 2.454 340 L HA 0.193 4.515 4.340 -0.029 0.000 0.256 340 L C 1.317 178.462 176.870 0.458 0.000 1.136 340 L CA -0.585 54.534 54.840 0.464 0.000 0.804 340 L CB 0.634 42.776 42.059 0.138 0.000 1.181 340 L HN 0.651 nan 8.230 nan 0.000 0.469 341 D N 1.583 122.261 120.400 0.462 0.000 2.133 341 D HA -0.188 4.434 4.640 -0.029 0.000 0.192 341 D C 1.764 178.141 176.300 0.128 0.000 1.001 341 D CA 1.949 56.169 54.000 0.366 0.000 0.844 341 D CB -0.027 40.954 40.800 0.302 0.000 0.944 341 D HN 0.909 nan 8.370 nan 0.000 0.447 342 G N 0.090 108.907 108.800 0.028 0.000 2.450 342 G HA2 -0.267 3.676 3.960 -0.029 0.000 0.220 342 G HA3 -0.267 3.676 3.960 -0.029 0.000 0.220 342 G C 1.254 176.081 174.900 -0.122 0.000 1.130 342 G CA 1.007 46.058 45.100 -0.082 0.000 0.760 342 G HN 0.415 nan 8.290 nan 0.000 0.557 343 H N -0.493 118.589 119.070 0.019 0.000 2.357 343 H HA 0.082 4.619 4.556 -0.032 0.000 0.301 343 H C 2.499 177.800 175.328 -0.046 0.000 1.082 343 H CA 0.859 56.901 56.048 -0.011 0.000 1.342 343 H CB -0.026 29.723 29.762 -0.021 0.000 1.389 343 H HN 0.252 nan 8.280 nan 0.000 0.511 344 L N 0.098 121.316 121.223 -0.008 0.000 2.056 344 L HA -0.120 4.202 4.340 -0.029 0.000 0.207 344 L C 2.547 179.389 176.870 -0.047 0.000 1.078 344 L CA 1.271 56.021 54.840 -0.151 0.000 0.749 344 L CB -0.310 41.504 42.059 -0.408 0.000 0.901 344 L HN 0.083 nan 8.230 nan 0.000 0.433 345 R N 0.191 120.683 120.500 -0.014 0.000 2.091 345 R HA -0.159 4.164 4.340 -0.029 0.000 0.238 345 R C 2.200 178.508 176.300 0.015 0.000 1.136 345 R CA 1.699 57.805 56.100 0.010 0.000 0.959 345 R CB -0.779 29.535 30.300 0.023 0.000 0.856 345 R HN 0.336 nan 8.270 nan 0.000 0.437 346 A N -0.588 122.244 122.820 0.021 0.000 1.892 346 A HA -0.241 4.062 4.320 -0.029 0.000 0.218 346 A C 2.253 179.848 177.584 0.017 0.000 1.188 346 A CA 1.726 53.775 52.037 0.019 0.000 0.631 346 A CB -1.124 17.897 19.000 0.036 0.000 0.822 346 A HN 0.608 nan 8.150 nan 0.000 0.447 347 Y N 1.397 121.645 120.300 -0.085 0.000 2.163 347 Y HA -0.229 4.305 4.550 -0.027 0.000 0.288 347 Y C 3.022 178.808 175.900 -0.189 0.000 1.136 347 Y CA 2.707 60.729 58.100 -0.130 0.000 1.147 347 Y CB -0.385 37.981 38.460 -0.156 0.000 0.987 347 Y HN 0.482 nan 8.280 nan 0.000 0.509 348 T N -2.678 111.897 114.554 0.035 0.000 2.867 348 T HA -0.156 4.177 4.350 -0.029 0.000 0.268 348 T C 1.486 176.147 174.700 -0.064 0.000 1.057 348 T CA 1.460 63.460 62.100 -0.166 0.000 1.136 348 T CB -0.478 68.271 68.868 -0.199 0.000 0.874 348 T HN 0.249 nan 8.240 nan 0.000 0.466 349 D N 1.633 122.023 120.400 -0.017 0.000 2.097 349 D HA -0.073 4.550 4.640 -0.029 0.000 0.195 349 D C 1.910 178.183 176.300 -0.045 0.000 0.989 349 D CA 1.536 55.536 54.000 0.001 0.000 0.827 349 D CB -0.707 40.090 40.800 -0.006 0.000 0.966 349 D HN 0.553 nan 8.370 nan 0.000 0.456 350 D N -0.473 119.855 120.400 -0.120 0.000 2.117 350 D HA -0.135 4.488 4.640 -0.029 0.000 0.197 350 D C 2.020 178.207 176.300 -0.189 0.000 0.987 350 D CA 0.476 54.375 54.000 -0.168 0.000 0.829 350 D CB -0.107 40.545 40.800 -0.247 0.000 0.961 350 D HN 0.042 nan 8.370 nan 0.000 0.460 351 L N 0.445 121.506 121.223 -0.269 0.000 2.042 351 L HA -0.026 4.296 4.340 -0.029 0.000 0.210 351 L C 2.193 179.062 176.870 -0.002 0.000 1.076 351 L CA 2.164 56.877 54.840 -0.212 0.000 0.749 351 L CB -0.997 40.846 42.059 -0.360 0.000 0.893 351 L HN 0.109 nan 8.230 nan 0.000 0.432 352 A N -0.554 122.342 122.820 0.127 0.000 1.902 352 A HA -0.239 4.064 4.320 -0.029 0.000 0.217 352 A C 2.427 180.041 177.584 0.050 0.000 1.181 352 A CA 1.810 53.967 52.037 0.199 0.000 0.623 352 A CB -0.586 18.535 19.000 0.201 0.000 0.818 352 A HN 0.493 nan 8.150 nan 0.000 0.443 353 R N -0.695 119.811 120.500 0.008 0.000 2.096 353 R HA -0.161 4.162 4.340 -0.029 0.000 0.240 353 R C 2.466 178.753 176.300 -0.022 0.000 1.139 353 R CA 1.971 58.062 56.100 -0.016 0.000 0.952 353 R CB -0.305 29.975 30.300 -0.033 0.000 0.854 353 R HN 0.515 nan 8.270 nan 0.000 0.436 354 R N 0.233 120.712 120.500 -0.036 0.000 2.120 354 R HA -0.076 4.247 4.340 -0.029 0.000 0.234 354 R C 1.973 178.258 176.300 -0.024 0.000 1.123 354 R CA 1.019 57.099 56.100 -0.033 0.000 0.975 354 R CB -0.128 30.145 30.300 -0.045 0.000 0.866 354 R HN 0.268 nan 8.270 nan 0.000 0.446 355 L N 0.143 121.351 121.223 -0.026 0.000 2.567 355 L HA 0.134 4.456 4.340 -0.029 0.000 0.225 355 L C 0.589 177.441 176.870 -0.030 0.000 1.119 355 L CA -0.190 54.621 54.840 -0.048 0.000 0.871 355 L CB -0.141 41.876 42.059 -0.071 0.000 1.036 355 L HN -0.017 nan 8.230 nan 0.000 0.459 356 R N 1.367 121.858 120.500 -0.016 0.000 2.481 356 R HA -0.002 4.320 4.340 -0.029 0.000 0.291 356 R C 1.278 177.573 176.300 -0.007 0.000 0.934 356 R CA 1.008 57.102 56.100 -0.010 0.000 1.116 356 R CB -0.083 30.211 30.300 -0.009 0.000 0.895 356 R HN 0.414 nan 8.270 nan 0.000 0.410 357 G N 2.173 110.974 108.800 0.001 0.000 2.184 357 G HA2 -0.260 3.682 3.960 -0.029 0.000 0.264 357 G HA3 -0.260 3.682 3.960 -0.029 0.000 0.264 357 G C 0.016 174.922 174.900 0.010 0.000 0.975 357 G CA 0.095 45.198 45.100 0.004 0.000 0.642 357 G HN 0.557 nan 8.290 nan 0.000 0.536 358 E N 0.965 121.168 120.200 0.005 0.000 2.366 358 E HA 0.335 4.668 4.350 -0.029 0.000 0.266 358 E C -2.096 174.518 176.600 0.024 0.000 1.051 358 E CA -2.025 54.376 56.400 0.001 0.000 0.884 358 E CB 0.234 29.917 29.700 -0.029 0.000 1.006 358 E HN 0.099 nan 8.360 nan 0.000 0.417 359 P HA -0.102 nan 4.420 nan 0.000 0.257 359 P C -0.129 177.173 177.300 0.003 0.000 1.162 359 P CA 0.716 63.839 63.100 0.038 0.000 0.762 359 P CB 0.186 31.899 31.700 0.022 0.000 0.753 360 N N 1.197 119.905 118.700 0.013 0.000 2.936 360 N HA -0.249 4.474 4.740 -0.029 0.000 0.236 360 N C 1.059 176.403 175.510 -0.276 0.000 0.930 360 N CA 1.400 54.322 53.050 -0.213 0.000 0.966 360 N CB -1.696 36.694 38.487 -0.163 0.000 1.090 360 N HN 0.508 nan 8.380 nan 0.000 0.592 361 A N 1.308 124.073 122.820 -0.092 0.000 1.978 361 A HA -0.219 4.083 4.320 -0.029 0.000 0.220 361 A C 1.849 179.361 177.584 -0.119 0.000 1.170 361 A CA 1.929 53.905 52.037 -0.101 0.000 0.636 361 A CB -0.933 18.043 19.000 -0.039 0.000 0.810 361 A HN 0.721 nan 8.150 nan 0.000 0.448 362 H N -0.427 118.595 119.070 -0.081 0.000 2.545 362 H HA 0.064 4.603 4.556 -0.029 0.000 0.282 362 H C 1.473 176.760 175.328 -0.068 0.000 1.020 362 H CA 1.141 57.147 56.048 -0.070 0.000 1.243 362 H CB -0.684 29.049 29.762 -0.047 0.000 1.377 362 H HN 0.482 nan 8.280 nan 0.000 0.581 363 L N 0.676 121.609 121.223 -0.484 0.000 2.478 363 L HA 0.110 4.433 4.340 -0.029 0.000 0.223 363 L C 0.695 177.465 176.870 -0.166 0.000 1.140 363 L CA 0.227 54.888 54.840 -0.300 0.000 0.842 363 L CB -0.087 41.778 42.059 -0.325 0.000 0.953 363 L HN 0.086 nan 8.230 nan 0.000 0.452 364 L N -0.892 120.220 121.223 -0.185 0.000 2.322 364 L HA 0.365 4.688 4.340 -0.029 0.000 0.279 364 L C -0.570 176.178 176.870 -0.204 0.000 1.036 364 L CA -0.557 54.173 54.840 -0.183 0.000 0.807 364 L CB 1.324 43.142 42.059 -0.402 0.000 1.226 364 L HN -0.040 nan 8.230 nan 0.000 0.433 365 H N 2.251 121.215 119.070 -0.176 0.000 2.689 365 H HA 0.458 4.996 4.556 -0.030 0.000 0.346 365 H C -1.449 173.885 175.328 0.010 0.000 1.037 365 H CA -0.533 55.416 56.048 -0.164 0.000 1.234 365 H CB 1.067 30.809 29.762 -0.033 0.000 1.572 365 H HN 0.245 nan 8.280 nan 0.000 0.524 366 F N 3.890 123.671 119.950 -0.282 0.000 2.335 366 F HA 0.475 4.985 4.527 -0.029 0.000 0.365 366 F C 0.700 176.358 175.800 -0.236 0.000 1.122 366 F CA -0.703 57.229 58.000 -0.113 0.000 1.151 366 F CB 0.356 39.274 39.000 -0.137 0.000 1.282 366 F HN 0.652 nan 8.300 nan 0.000 0.513 367 A N 2.669 125.607 122.820 0.195 0.000 2.462 367 A HA 0.077 4.380 4.320 -0.029 0.000 0.243 367 A C 0.430 178.114 177.584 0.168 0.000 1.076 367 A CA -0.427 51.745 52.037 0.225 0.000 0.773 367 A CB 0.068 19.253 19.000 0.308 0.000 1.010 367 A HN 0.704 nan 8.150 nan 0.000 0.493 368 D N 2.069 122.564 120.400 0.158 0.000 2.383 368 D HA 0.061 4.683 4.640 -0.029 0.000 0.252 368 D C 1.447 177.847 176.300 0.166 0.000 1.166 368 D CA 0.658 54.739 54.000 0.135 0.000 0.879 368 D CB 0.881 41.753 40.800 0.121 0.000 1.164 368 D HN 0.573 nan 8.370 nan 0.000 0.462 369 S N 3.241 119.052 115.700 0.186 0.000 2.399 369 S HA -0.224 4.229 4.470 -0.029 0.000 0.231 369 S C 1.607 176.346 174.600 0.231 0.000 1.022 369 S CA 0.835 59.200 58.200 0.275 0.000 0.983 369 S CB -0.090 63.388 63.200 0.462 0.000 0.803 369 S HN 0.627 nan 8.310 nan 0.000 0.480 370 Q N 0.586 120.495 119.800 0.182 0.000 2.119 370 Q HA 0.004 4.327 4.340 -0.029 0.000 0.201 370 Q C 2.347 178.410 176.000 0.105 0.000 0.972 370 Q CA 1.435 57.318 55.803 0.134 0.000 0.847 370 Q CB -0.420 28.384 28.738 0.110 0.000 0.903 370 Q HN 0.531 nan 8.270 nan 0.000 0.433 371 V N 0.339 120.319 119.914 0.110 0.000 2.407 371 V HA -0.224 3.878 4.120 -0.029 0.000 0.248 371 V C 2.270 178.420 176.094 0.095 0.000 1.055 371 V CA 1.351 63.708 62.300 0.095 0.000 1.049 371 V CB -0.546 31.341 31.823 0.107 0.000 0.662 371 V HN 0.171 nan 8.190 nan 0.000 0.455 372 V N 0.000 119.990 119.914 0.126 0.000 2.287 372 V HA -0.302 3.801 4.120 -0.029 0.000 0.248 372 V C 2.581 178.727 176.094 0.086 0.000 1.053 372 V CA 2.690 65.062 62.300 0.121 0.000 1.027 372 V CB -1.226 30.696 31.823 0.164 0.000 0.646 372 V HN 0.598 nan 8.190 nan 0.000 0.447 373 T N -0.343 114.263 114.554 0.087 0.000 2.720 373 T HA -0.234 4.099 4.350 -0.029 0.000 0.268 373 T C 1.858 176.575 174.700 0.028 0.000 1.037 373 T CA 1.788 63.920 62.100 0.052 0.000 1.144 373 T CB -0.328 68.572 68.868 0.054 0.000 0.864 373 T HN 0.303 nan 8.240 nan 0.000 0.444 374 M N 0.451 120.068 119.600 0.029 0.000 2.346 374 M HA -0.026 4.436 4.480 -0.029 0.000 0.263 374 M C 1.950 178.226 176.300 -0.040 0.000 1.064 374 M CA 1.114 56.415 55.300 0.001 0.000 1.083 374 M CB -0.565 32.042 32.600 0.012 0.000 1.399 374 M HN 0.262 nan 8.290 nan 0.000 0.435 375 L N -1.104 120.102 121.223 -0.029 0.000 2.129 375 L HA -0.225 4.098 4.340 -0.029 0.000 0.212 375 L C 1.783 178.503 176.870 -0.251 0.000 1.087 375 L CA 0.963 55.751 54.840 -0.087 0.000 0.757 375 L CB -0.441 41.636 42.059 0.028 0.000 0.896 375 L HN 0.158 nan 8.230 nan 0.000 0.434 376 S N -1.484 114.152 115.700 -0.106 0.000 2.575 376 S HA 0.081 4.534 4.470 -0.029 0.000 0.237 376 S C 0.643 175.206 174.600 -0.062 0.000 0.975 376 S CA -0.233 57.922 58.200 -0.075 0.000 0.960 376 S CB 0.284 63.513 63.200 0.049 0.000 0.822 376 S HN 0.289 nan 8.310 nan 0.000 0.472 377 S N 1.365 117.015 115.700 -0.084 0.000 2.572 377 S HA 0.421 4.874 4.470 -0.029 0.000 0.279 377 S C 1.296 175.870 174.600 -0.043 0.000 1.341 377 S CA -0.005 58.168 58.200 -0.045 0.000 1.043 377 S CB 0.895 64.072 63.200 -0.039 0.000 0.887 377 S HN 0.448 nan 8.310 nan 0.000 0.516 378 A N 2.776 125.588 122.820 -0.013 0.000 2.123 378 A HA 0.121 4.424 4.320 -0.029 0.000 0.214 378 A C 0.862 178.441 177.584 -0.008 0.000 1.152 378 A CA 0.362 52.398 52.037 -0.002 0.000 0.728 378 A CB -0.254 18.752 19.000 0.010 0.000 0.814 378 A HN 0.845 nan 8.150 nan 0.000 0.464 379 D N 0.016 120.408 120.400 -0.013 0.000 2.339 379 D HA 0.197 4.819 4.640 -0.029 0.000 0.256 379 D C -1.853 174.434 176.300 -0.023 0.000 1.214 379 D CA -1.855 52.138 54.000 -0.012 0.000 0.877 379 D CB 1.344 42.139 40.800 -0.007 0.000 1.111 379 D HN 0.007 nan 8.370 nan 0.000 0.478 380 P HA -0.079 nan 4.420 nan 0.000 0.218 380 P C 0.506 177.790 177.300 -0.026 0.000 1.149 380 P CA 0.811 63.897 63.100 -0.023 0.000 0.817 380 P CB 0.389 32.082 31.700 -0.011 0.000 0.785 381 D N -0.992 119.398 120.400 -0.018 0.000 2.234 381 D HA -0.096 4.527 4.640 -0.029 0.000 0.205 381 D C 2.050 178.340 176.300 -0.017 0.000 0.962 381 D CA 0.837 54.828 54.000 -0.014 0.000 0.855 381 D CB -0.494 40.301 40.800 -0.007 0.000 0.951 381 D HN 0.298 nan 8.370 nan 0.000 0.500 382 Q N 0.448 120.236 119.800 -0.019 0.000 2.016 382 Q HA -0.160 4.162 4.340 -0.029 0.000 0.200 382 Q C 2.202 178.180 176.000 -0.036 0.000 0.978 382 Q CA 1.009 56.800 55.803 -0.019 0.000 0.833 382 Q CB -0.116 28.612 28.738 -0.017 0.000 0.895 382 Q HN 0.333 nan 8.270 nan 0.000 0.427 383 Q N 0.189 119.952 119.800 -0.062 0.000 2.084 383 Q HA -0.181 4.141 4.340 -0.029 0.000 0.202 383 Q C 1.991 177.945 176.000 -0.076 0.000 0.978 383 Q CA 1.426 57.166 55.803 -0.105 0.000 0.844 383 Q CB -0.109 28.530 28.738 -0.164 0.000 0.898 383 Q HN 0.365 nan 8.270 nan 0.000 0.426 384 A N 0.733 123.521 122.820 -0.053 0.000 1.877 384 A HA -0.214 4.088 4.320 -0.029 0.000 0.216 384 A C 2.060 179.628 177.584 -0.026 0.000 1.186 384 A CA 1.659 53.674 52.037 -0.037 0.000 0.620 384 A CB -0.588 18.396 19.000 -0.027 0.000 0.822 384 A HN 0.316 nan 8.150 nan 0.000 0.443 385 R N 0.236 120.724 120.500 -0.019 0.000 2.096 385 R HA -0.044 4.279 4.340 -0.029 0.000 0.235 385 R C 2.109 178.405 176.300 -0.006 0.000 1.127 385 R CA 1.914 58.009 56.100 -0.009 0.000 0.968 385 R CB -0.859 29.440 30.300 -0.002 0.000 0.861 385 R HN 0.405 nan 8.270 nan 0.000 0.440 386 A N 0.147 122.961 122.820 -0.009 0.000 1.902 386 A HA -0.206 4.096 4.320 -0.029 0.000 0.217 386 A C 2.098 179.679 177.584 -0.005 0.000 1.181 386 A CA 1.627 53.665 52.037 0.001 0.000 0.623 386 A CB -0.505 18.490 19.000 -0.009 0.000 0.818 386 A HN 0.536 nan 8.150 nan 0.000 0.443 387 Q N -1.097 118.690 119.800 -0.021 0.000 2.079 387 Q HA -0.165 4.157 4.340 -0.029 0.000 0.200 387 Q C 2.395 178.378 176.000 -0.028 0.000 0.974 387 Q CA 1.539 57.328 55.803 -0.024 0.000 0.840 387 Q CB -0.188 28.532 28.738 -0.031 0.000 0.898 387 Q HN 0.686 nan 8.270 nan 0.000 0.430 388 R N 0.703 121.188 120.500 -0.025 0.000 2.083 388 R HA -0.147 4.176 4.340 -0.029 0.000 0.237 388 R C 2.103 178.381 176.300 -0.037 0.000 1.137 388 R CA 1.263 57.346 56.100 -0.028 0.000 0.951 388 R CB -0.206 30.083 30.300 -0.018 0.000 0.851 388 R HN 0.235 nan 8.270 nan 0.000 0.434 389 L N 0.323 121.532 121.223 -0.024 0.000 2.201 389 L HA -0.116 4.207 4.340 -0.029 0.000 0.212 389 L C 1.956 178.774 176.870 -0.087 0.000 1.105 389 L CA 0.857 55.681 54.840 -0.026 0.000 0.775 389 L CB -0.024 42.052 42.059 0.028 0.000 0.913 389 L HN 0.297 nan 8.230 nan 0.000 0.440 390 L N -1.695 119.490 121.223 -0.063 0.000 2.609 390 L HA 0.241 4.564 4.340 -0.029 0.000 0.230 390 L C 1.552 178.366 176.870 -0.094 0.000 1.087 390 L CA 0.299 55.088 54.840 -0.085 0.000 0.874 390 L CB 0.146 42.213 42.059 0.013 0.000 1.114 390 L HN 0.090 nan 8.230 nan 0.000 0.488 391 A N -0.065 122.712 122.820 -0.071 0.000 2.661 391 A HA 0.479 4.782 4.320 -0.029 0.000 0.278 391 A C 0.919 178.469 177.584 -0.056 0.000 1.090 391 A CA 0.081 52.083 52.037 -0.059 0.000 0.969 391 A CB -0.123 18.854 19.000 -0.038 0.000 1.240 391 A HN 0.195 nan 8.150 nan 0.000 0.578 392 G N -0.456 108.305 108.800 -0.065 0.000 2.664 392 G HA2 0.260 4.203 3.960 -0.029 0.000 0.242 392 G HA3 0.260 4.203 3.960 -0.029 0.000 0.242 392 G C 0.163 175.033 174.900 -0.050 0.000 1.225 392 G CA 0.084 45.153 45.100 -0.052 0.000 0.849 392 G HN 0.225 nan 8.290 nan 0.000 0.581 393 D N -0.137 120.241 120.400 -0.036 0.000 2.348 393 D HA -0.093 4.530 4.640 -0.029 0.000 0.216 393 D C 1.290 177.572 176.300 -0.029 0.000 0.970 393 D CA 1.152 55.134 54.000 -0.029 0.000 0.889 393 D CB 0.251 41.038 40.800 -0.021 0.000 0.912 393 D HN 0.579 nan 8.370 nan 0.000 0.524 394 D N -0.091 120.288 120.400 -0.035 0.000 2.363 394 D HA -0.025 4.598 4.640 -0.029 0.000 0.214 394 D C 0.531 176.802 176.300 -0.048 0.000 1.093 394 D CA -0.237 53.745 54.000 -0.030 0.000 0.837 394 D CB 0.269 41.056 40.800 -0.022 0.000 0.948 394 D HN 0.005 nan 8.370 nan 0.000 0.507 395 I N 2.169 122.690 120.570 -0.083 0.000 2.352 395 I HA 0.273 4.426 4.170 -0.029 0.000 0.290 395 I C -2.027 174.031 176.117 -0.098 0.000 1.036 395 I CA -2.665 58.546 61.300 -0.149 0.000 1.336 395 I CB 0.287 38.139 38.000 -0.247 0.000 1.407 395 I HN -0.259 nan 8.210 nan 0.000 0.497 396 P HA 0.027 nan 4.420 nan 0.000 0.267 396 P C -1.895 175.387 177.300 -0.030 0.000 1.195 396 P CA -0.592 62.494 63.100 -0.022 0.000 0.773 396 P CB -0.089 31.615 31.700 0.006 0.000 0.837 397 P HA 0.092 nan 4.420 nan 0.000 0.245 397 P C 0.094 177.374 177.300 -0.034 0.000 1.206 397 P CA 0.959 64.041 63.100 -0.029 0.000 0.781 397 P CB 0.465 32.151 31.700 -0.022 0.000 0.994 398 I N 0.982 121.518 120.570 -0.056 0.000 2.371 398 I HA 0.206 4.359 4.170 -0.029 0.000 0.282 398 I C -0.402 175.651 176.117 -0.107 0.000 1.031 398 I CA -0.860 60.370 61.300 -0.117 0.000 1.180 398 I CB 1.832 39.720 38.000 -0.186 0.000 1.336 398 I HN -0.352 nan 8.210 nan 0.000 0.467 399 V N 6.454 126.285 119.914 -0.137 0.000 2.398 399 V HA 0.389 4.492 4.120 -0.029 0.000 0.286 399 V C -0.388 175.621 176.094 -0.143 0.000 1.026 399 V CA -0.543 61.764 62.300 0.012 0.000 0.868 399 V CB 1.348 33.219 31.823 0.080 0.000 0.982 399 V HN 0.347 nan 8.190 nan 0.000 0.443 400 F N 5.292 125.382 119.950 0.234 0.000 2.361 400 F HA 0.591 5.099 4.527 -0.031 0.000 0.364 400 F C -0.062 175.879 175.800 0.235 0.000 1.120 400 F CA -0.539 57.616 58.000 0.258 0.000 1.102 400 F CB 1.085 40.274 39.000 0.315 0.000 1.183 400 F HN 0.247 nan 8.300 nan 0.000 0.476 401 L N 6.218 127.631 121.223 0.316 0.000 2.283 401 L HA 0.449 4.771 4.340 -0.029 0.000 0.281 401 L C -2.523 174.517 176.870 0.284 0.000 1.033 401 L CA -2.014 52.989 54.840 0.271 0.000 0.848 401 L CB 0.738 42.923 42.059 0.210 0.000 1.226 401 L HN 0.297 nan 8.230 nan 0.000 0.429 402 P HA 0.130 nan 4.420 nan 0.000 0.271 402 P C -0.728 176.837 177.300 0.442 0.000 1.220 402 P CA 0.009 63.301 63.100 0.320 0.000 0.768 402 P CB 0.620 32.422 31.700 0.171 0.000 0.848 403 I N 3.248 124.094 120.570 0.460 0.000 2.355 403 I HA 0.252 4.405 4.170 -0.029 0.000 0.288 403 I C 0.313 176.530 176.117 0.166 0.000 0.999 403 I CA -0.630 60.839 61.300 0.281 0.000 1.163 403 I CB 0.877 38.998 38.000 0.202 0.000 1.316 403 I HN 0.282 nan 8.210 nan 0.000 0.454 404 N N 6.108 124.742 118.700 -0.111 0.000 2.437 404 N HA 0.134 4.856 4.740 -0.029 0.000 0.259 404 N C -0.517 174.775 175.510 -0.363 0.000 0.983 404 N CA -0.204 52.450 53.050 -0.659 0.000 0.937 404 N CB 1.199 39.281 38.487 -0.675 0.000 1.122 404 N HN 0.535 nan 8.380 nan 0.000 0.499 405 Q N 4.466 124.050 119.800 -0.360 0.000 2.349 405 Q HA 0.373 4.695 4.340 -0.029 0.000 0.254 405 Q C -2.261 173.552 176.000 -0.312 0.000 0.980 405 Q CA -1.923 53.749 55.803 -0.219 0.000 0.924 405 Q CB 0.899 29.585 28.738 -0.087 0.000 1.209 405 Q HN 0.381 nan 8.270 nan 0.000 0.445 406 P HA -0.076 nan 4.420 nan 0.000 0.261 406 P C -0.491 176.634 177.300 -0.292 0.000 1.203 406 P CA 0.516 63.483 63.100 -0.221 0.000 0.767 406 P CB 0.331 31.969 31.700 -0.104 0.000 0.785 407 N N 2.567 120.965 118.700 -0.505 0.000 2.708 407 N HA -0.281 4.441 4.740 -0.029 0.000 0.251 407 N C 0.349 175.416 175.510 -0.739 0.000 1.123 407 N CA 1.423 53.871 53.050 -1.002 0.000 0.739 407 N CB -1.157 36.984 38.487 -0.576 0.000 1.113 407 N HN 0.420 nan 8.380 nan 0.000 0.561 408 A N -1.548 120.968 122.820 -0.507 0.000 1.989 408 A HA 0.362 4.665 4.320 -0.029 0.000 0.201 408 A C 0.285 177.775 177.584 -0.156 0.000 1.720 408 A CA 1.023 52.886 52.037 -0.290 0.000 0.956 408 A CB 0.383 19.283 19.000 -0.167 0.000 1.094 408 A HN 0.643 nan 8.150 nan 0.000 0.561 409 H N -2.336 116.549 119.070 -0.308 0.000 3.153 409 H HA 0.392 4.926 4.556 -0.036 0.000 0.323 409 H C -2.366 172.860 175.328 -0.170 0.000 1.096 409 H CA -1.281 54.674 56.048 -0.156 0.000 1.385 409 H CB 0.035 29.750 29.762 -0.078 0.000 2.027 409 H HN 0.363 nan 8.280 nan 0.000 0.499 410 W N 4.284 125.456 121.300 -0.213 0.000 2.469 410 W HA 0.591 5.253 4.660 0.003 0.000 0.320 410 W C 0.086 176.341 176.519 -0.441 0.000 1.086 410 W CA -0.263 56.951 57.345 -0.219 0.000 1.211 410 W CB 1.789 31.236 29.460 -0.021 0.000 1.298 410 W HN 0.725 nan 8.180 nan 0.000 0.525 411 S N 2.082 117.825 115.700 0.072 0.000 2.697 411 S HA 0.819 5.272 4.470 -0.029 0.000 0.289 411 S C -1.794 172.972 174.600 0.277 0.000 1.149 411 S CA -0.971 57.291 58.200 0.104 0.000 0.850 411 S CB 1.749 65.007 63.200 0.096 0.000 1.151 411 S HN 0.448 nan 8.310 nan 0.000 0.491 412 L N 1.358 122.757 121.223 0.295 0.000 2.376 412 L HA 0.752 5.075 4.340 -0.029 0.000 0.275 412 L C -1.539 175.635 176.870 0.507 0.000 0.987 412 L CA -0.771 54.288 54.840 0.365 0.000 0.828 412 L CB 1.459 43.700 42.059 0.303 0.000 1.249 412 L HN 0.850 nan 8.230 nan 0.000 0.409 413 L N 6.193 127.676 121.223 0.434 0.000 2.295 413 L HA 0.734 5.057 4.340 -0.029 0.000 0.285 413 L C -1.105 175.951 176.870 0.310 0.000 1.035 413 L CA -0.146 54.923 54.840 0.382 0.000 0.806 413 L CB 1.686 43.888 42.059 0.237 0.000 1.214 413 L HN 0.443 nan 8.230 nan 0.000 0.426 414 V N 5.842 125.956 119.914 0.332 0.000 2.448 414 V HA 0.536 4.639 4.120 -0.029 0.000 0.295 414 V C -0.475 175.732 176.094 0.188 0.000 1.025 414 V CA -0.678 61.733 62.300 0.184 0.000 0.859 414 V CB 1.796 33.768 31.823 0.249 0.000 0.988 414 V HN 0.530 nan 8.190 nan 0.000 0.431 415 V N 3.456 123.399 119.914 0.049 0.000 2.448 415 V HA 0.467 4.570 4.120 -0.029 0.000 0.295 415 V C -0.703 175.419 176.094 0.046 0.000 1.025 415 V CA -0.449 61.885 62.300 0.056 0.000 0.859 415 V CB 1.975 33.814 31.823 0.027 0.000 0.988 415 V HN 0.945 nan 8.190 nan 0.000 0.431 416 D N 4.471 124.940 120.400 0.115 0.000 2.461 416 D HA 0.332 4.954 4.640 -0.029 0.000 0.240 416 D C 0.711 177.056 176.300 0.074 0.000 1.094 416 D CA -0.643 53.435 54.000 0.130 0.000 0.868 416 D CB 0.843 41.828 40.800 0.308 0.000 1.062 416 D HN 0.623 nan 8.370 nan 0.000 0.530 417 R N 2.989 123.509 120.500 0.034 0.000 2.700 417 R HA 0.342 4.664 4.340 -0.029 0.000 0.377 417 R C 0.860 177.169 176.300 0.015 0.000 1.130 417 R CA -0.559 55.551 56.100 0.018 0.000 1.055 417 R CB 0.167 30.467 30.300 -0.000 0.000 1.387 417 R HN 0.128 nan 8.270 nan 0.000 0.580 418 R N 0.672 121.188 120.500 0.027 0.000 2.117 418 R HA -0.097 4.226 4.340 -0.029 0.000 0.243 418 R C 0.384 176.696 176.300 0.021 0.000 1.143 418 R CA 1.337 57.450 56.100 0.021 0.000 0.968 418 R CB -0.182 30.136 30.300 0.029 0.000 0.863 418 R HN 0.193 nan 8.270 nan 0.000 0.444 419 N N 1.212 119.928 118.700 0.027 0.000 2.546 419 N HA 0.003 4.725 4.740 -0.029 0.000 0.238 419 N C 0.358 175.874 175.510 0.011 0.000 0.984 419 N CA -0.128 52.934 53.050 0.020 0.000 0.935 419 N CB 1.042 39.544 38.487 0.025 0.000 1.122 419 N HN 0.160 nan 8.380 nan 0.000 0.510 420 K N 1.611 122.014 120.400 0.004 0.000 2.280 420 K HA -0.061 4.242 4.320 -0.029 0.000 0.202 420 K C -0.248 176.349 176.600 -0.006 0.000 1.047 420 K CA 1.140 57.425 56.287 -0.003 0.000 0.942 420 K CB 0.296 32.793 32.500 -0.005 0.000 0.739 420 K HN 0.241 nan 8.250 nan 0.000 0.457 421 D N 0.718 121.116 120.400 -0.002 0.000 2.350 421 D HA 0.080 4.703 4.640 -0.029 0.000 0.213 421 D C 0.036 176.332 176.300 -0.006 0.000 1.031 421 D CA 0.514 54.511 54.000 -0.005 0.000 0.861 421 D CB 0.906 41.705 40.800 -0.002 0.000 0.926 421 D HN 0.384 nan 8.370 nan 0.000 0.520 422 A N 0.835 123.654 122.820 -0.002 0.000 3.453 422 A HA 0.355 4.658 4.320 -0.029 0.000 0.262 422 A C -0.274 177.312 177.584 0.002 0.000 1.026 422 A CA -0.473 51.563 52.037 -0.000 0.000 0.938 422 A CB 0.251 19.258 19.000 0.011 0.000 1.246 422 A HN -0.076 nan 8.150 nan 0.000 0.546 423 V N 1.250 121.157 119.914 -0.012 0.000 2.572 423 V HA 0.467 4.569 4.120 -0.029 0.000 0.291 423 V C 0.863 176.933 176.094 -0.041 0.000 1.039 423 V CA 0.615 62.907 62.300 -0.014 0.000 1.055 423 V CB 0.917 32.725 31.823 -0.025 0.000 0.969 423 V HN 0.881 nan 8.190 nan 0.000 0.482 424 A N 4.440 127.242 122.820 -0.029 0.000 2.337 424 A HA 0.938 5.241 4.320 -0.029 0.000 0.329 424 A C -0.070 177.371 177.584 -0.238 0.000 1.146 424 A CA -0.206 51.749 52.037 -0.138 0.000 0.800 424 A CB 1.454 20.430 19.000 -0.040 0.000 1.220 424 A HN 1.378 nan 8.150 nan 0.000 0.472 425 A N 1.161 123.695 122.820 -0.477 0.000 2.449 425 A HA 0.777 5.079 4.320 -0.029 0.000 0.302 425 A C -1.701 175.546 177.584 -0.562 0.000 1.048 425 A CA -0.409 51.418 52.037 -0.350 0.000 0.708 425 A CB 0.956 19.871 19.000 -0.142 0.000 1.274 425 A HN 0.843 nan 8.150 nan 0.000 0.410 426 Y N 0.924 121.279 120.300 0.092 0.000 2.373 426 Y HA 0.436 4.968 4.550 -0.030 0.000 0.336 426 Y C 0.001 175.896 175.900 -0.007 0.000 0.979 426 Y CA -0.432 57.660 58.100 -0.012 0.000 1.080 426 Y CB 1.884 40.299 38.460 -0.075 0.000 1.190 426 Y HN 0.795 nan 8.280 nan 0.000 0.446 427 H N 4.299 123.332 119.070 -0.061 0.000 2.595 427 H HA 0.346 4.883 4.556 -0.031 0.000 0.313 427 H C -1.642 173.615 175.328 -0.118 0.000 1.023 427 H CA -0.780 55.263 56.048 -0.009 0.000 1.218 427 H CB 0.639 30.426 29.762 0.042 0.000 1.403 427 H HN 0.750 nan 8.280 nan 0.000 0.477 428 Y N 3.646 123.865 120.300 -0.135 0.000 2.353 428 Y HA 0.180 4.711 4.550 -0.031 0.000 0.340 428 Y C 0.121 175.824 175.900 -0.327 0.000 0.972 428 Y CA -0.701 57.305 58.100 -0.157 0.000 1.157 428 Y CB 1.098 39.562 38.460 0.007 0.000 1.157 428 Y HN 0.595 nan 8.280 nan 0.000 0.495 429 D N 1.162 121.474 120.400 -0.146 0.000 2.686 429 D HA 0.143 4.766 4.640 -0.029 0.000 0.249 429 D C 0.462 176.787 176.300 0.042 0.000 1.260 429 D CA -0.370 53.582 54.000 -0.080 0.000 0.910 429 D CB 1.660 42.397 40.800 -0.105 0.000 1.323 429 D HN 0.498 nan 8.370 nan 0.000 0.561 430 S N 2.961 118.704 115.700 0.072 0.000 2.436 430 S HA 0.104 4.557 4.470 -0.029 0.000 0.228 430 S C 0.960 175.555 174.600 -0.010 0.000 1.014 430 S CA 0.188 58.364 58.200 -0.040 0.000 0.950 430 S CB -0.280 62.737 63.200 -0.305 0.000 0.784 430 S HN 0.662 nan 8.310 nan 0.000 0.504 435 D N 1.638 122.036 120.400 -0.003 0.000 2.388 435 D HA 0.363 4.986 4.640 -0.029 0.000 0.254 435 D C -1.369 174.943 176.300 0.019 0.000 1.111 435 D CA -1.343 52.656 54.000 -0.002 0.000 0.993 435 D CB 0.712 41.503 40.800 -0.015 0.000 1.118 435 D HN 0.116 nan 8.370 nan 0.000 0.502 436 P HA -0.032 nan 4.420 nan 0.000 0.245 436 P C 0.974 178.311 177.300 0.062 0.000 1.212 436 P CA 0.493 63.609 63.100 0.027 0.000 0.774 436 P CB 0.322 32.015 31.700 -0.012 0.000 0.999 437 Q N 0.936 120.772 119.800 0.059 0.000 2.046 437 Q HA -0.228 4.095 4.340 -0.029 0.000 0.200 437 Q C 2.396 178.485 176.000 0.148 0.000 0.975 437 Q CA 1.714 57.580 55.803 0.106 0.000 0.836 437 Q CB -0.577 28.200 28.738 0.063 0.000 0.896 437 Q HN 0.011 nan 8.270 nan 0.000 0.428 438 Q N -0.054 119.833 119.800 0.145 0.000 2.061 438 Q HA -0.188 4.135 4.340 -0.029 0.000 0.204 438 Q C 2.015 178.088 176.000 0.120 0.000 0.984 438 Q CA 2.030 57.937 55.803 0.173 0.000 0.846 438 Q CB -0.216 28.701 28.738 0.299 0.000 0.902 438 Q HN 0.289 nan 8.270 nan 0.000 0.421 439 R N -1.006 119.576 120.500 0.136 0.000 2.092 439 R HA -0.148 4.175 4.340 -0.029 0.000 0.231 439 R C 1.993 178.283 176.300 -0.017 0.000 1.119 439 R CA 1.455 57.574 56.100 0.032 0.000 0.970 439 R CB -1.033 29.337 30.300 0.118 0.000 0.864 439 R HN 0.458 nan 8.270 nan 0.000 0.440 440 Y N 0.659 120.912 120.300 -0.078 0.000 2.165 440 Y HA -0.197 4.331 4.550 -0.037 0.000 0.286 440 Y C 1.620 177.449 175.900 -0.120 0.000 1.155 440 Y CA 1.964 59.991 58.100 -0.122 0.000 1.164 440 Y CB -0.324 38.078 38.460 -0.098 0.000 0.978 440 Y HN 0.078 nan 8.280 nan 0.000 0.513 441 L N -0.527 120.582 121.223 -0.190 0.000 2.046 441 L HA -0.205 4.118 4.340 -0.029 0.000 0.208 441 L C 2.770 179.502 176.870 -0.229 0.000 1.077 441 L CA 1.167 55.862 54.840 -0.242 0.000 0.747 441 L CB -1.029 40.983 42.059 -0.079 0.000 0.896 441 L HN 0.321 nan 8.230 nan 0.000 0.432 442 A N -0.266 122.403 122.820 -0.253 0.000 1.930 442 A HA -0.203 4.100 4.320 -0.029 0.000 0.217 442 A C 1.896 179.354 177.584 -0.210 0.000 1.175 442 A CA 1.811 53.664 52.037 -0.305 0.000 0.627 442 A CB -0.398 18.114 19.000 -0.813 0.000 0.815 442 A HN 0.337 nan 8.150 nan 0.000 0.443 443 D N -0.592 119.669 120.400 -0.232 0.000 2.149 443 D HA -0.096 4.526 4.640 -0.029 0.000 0.201 443 D C 1.965 178.112 176.300 -0.255 0.000 0.972 443 D CA 0.997 54.875 54.000 -0.202 0.000 0.835 443 D CB -0.275 40.338 40.800 -0.312 0.000 0.966 443 D HN 0.232 nan 8.370 nan 0.000 0.476 444 M N 0.710 120.073 119.600 -0.395 0.000 2.117 444 M HA -0.040 4.423 4.480 -0.029 0.000 0.262 444 M C 2.275 178.535 176.300 -0.067 0.000 1.065 444 M CA 0.724 55.837 55.300 -0.312 0.000 1.114 444 M CB -1.172 31.187 32.600 -0.403 0.000 1.361 444 M HN -0.041 nan 8.290 nan 0.000 0.408 445 A N 0.314 123.107 122.820 -0.045 0.000 1.858 445 A HA -0.044 4.258 4.320 -0.029 0.000 0.216 445 A C 2.465 180.074 177.584 0.042 0.000 1.190 445 A CA 2.424 54.485 52.037 0.040 0.000 0.617 445 A CB -1.103 17.912 19.000 0.025 0.000 0.827 445 A HN 0.465 nan 8.150 nan 0.000 0.443 446 A N -1.328 121.502 122.820 0.016 0.000 1.865 446 A HA -0.190 4.113 4.320 -0.029 0.000 0.217 446 A C 2.178 179.788 177.584 0.044 0.000 1.191 446 A CA 1.922 53.980 52.037 0.036 0.000 0.623 446 A CB -1.032 18.000 19.000 0.054 0.000 0.826 446 A HN 0.833 nan 8.150 nan 0.000 0.444 447 Y N 0.353 120.597 120.300 -0.093 0.000 2.151 447 Y HA -0.302 4.230 4.550 -0.030 0.000 0.284 447 Y C 2.227 178.029 175.900 -0.162 0.000 1.166 447 Y CA 2.433 60.441 58.100 -0.153 0.000 1.163 447 Y CB -0.684 37.593 38.460 -0.305 0.000 0.974 447 Y HN 0.575 nan 8.280 nan 0.000 0.511 448 H N -0.771 118.240 119.070 -0.099 0.000 2.547 448 H HA 0.099 4.637 4.556 -0.031 0.000 0.272 448 H C 1.453 176.697 175.328 -0.139 0.000 0.989 448 H CA 0.684 56.627 56.048 -0.174 0.000 1.214 448 H CB 0.001 29.736 29.762 -0.045 0.000 1.389 448 H HN 0.311 nan 8.280 nan 0.000 0.577 449 L N -0.432 120.790 121.223 -0.002 0.000 2.611 449 L HA 0.184 4.506 4.340 -0.029 0.000 0.229 449 L C 1.268 178.104 176.870 -0.057 0.000 1.137 449 L CA 0.342 55.172 54.840 -0.017 0.000 0.901 449 L CB 0.316 42.378 42.059 0.005 0.000 1.098 449 L HN 0.463 nan 8.230 nan 0.000 0.456 450 G N 0.304 109.034 108.800 -0.118 0.000 2.136 450 G HA2 -0.252 3.690 3.960 -0.029 0.000 0.242 450 G HA3 -0.252 3.690 3.960 -0.029 0.000 0.242 450 G C 0.113 174.966 174.900 -0.079 0.000 0.989 450 G CA 0.004 45.031 45.100 -0.121 0.000 0.682 450 G HN 0.255 nan 8.290 nan 0.000 0.522 451 L N -0.338 120.852 121.223 -0.055 0.000 2.365 451 L HA 0.625 4.948 4.340 -0.029 0.000 0.267 451 L C 0.167 177.049 176.870 0.020 0.000 1.033 451 L CA -1.106 53.721 54.840 -0.021 0.000 0.802 451 L CB 0.929 42.979 42.059 -0.015 0.000 1.267 451 L HN 0.080 nan 8.230 nan 0.000 0.457 452 D N -0.259 120.135 120.400 -0.011 0.000 2.380 452 D HA 0.059 4.682 4.640 -0.029 0.000 0.230 452 D C 0.668 176.924 176.300 -0.073 0.000 1.154 452 D CA -0.319 53.660 54.000 -0.034 0.000 0.859 452 D CB 0.688 41.429 40.800 -0.098 0.000 1.045 452 D HN 0.426 nan 8.370 nan 0.000 0.495 453 Y N 2.563 122.849 120.300 -0.024 0.000 2.315 453 Y HA -0.166 4.368 4.550 -0.025 0.000 0.288 453 Y C 1.573 177.427 175.900 -0.077 0.000 1.154 453 Y CA 1.082 59.151 58.100 -0.052 0.000 1.229 453 Y CB -0.424 38.010 38.460 -0.043 0.000 0.980 453 Y HN 0.383 nan 8.280 nan 0.000 0.540 454 Q N 0.124 119.411 119.800 -0.854 0.000 2.291 454 Q HA -0.155 4.167 4.340 -0.029 0.000 0.206 454 Q C 1.738 177.538 176.000 -0.333 0.000 0.976 454 Q CA 1.117 56.551 55.803 -0.616 0.000 0.875 454 Q CB -0.074 28.307 28.738 -0.595 0.000 0.927 454 Q HN 0.644 nan 8.270 nan 0.000 0.450 455 Q N -0.224 119.396 119.800 -0.299 0.000 2.389 455 Q HA 0.027 4.350 4.340 -0.029 0.000 0.204 455 Q C 0.442 176.179 176.000 -0.438 0.000 0.944 455 Q CA 0.487 56.098 55.803 -0.319 0.000 0.908 455 Q CB 0.019 28.608 28.738 -0.248 0.000 1.002 455 Q HN 0.202 nan 8.270 nan 0.000 0.493 456 T N 2.599 116.975 114.554 -0.295 0.000 2.867 456 T HA 0.013 4.346 4.350 -0.029 0.000 0.297 456 T C 0.081 174.619 174.700 -0.270 0.000 0.989 456 T CA 0.118 62.067 62.100 -0.252 0.000 1.159 456 T CB 0.177 69.000 68.868 -0.075 0.000 0.928 456 T HN 0.122 nan 8.240 nan 0.000 0.538 457 H N 2.550 121.535 119.070 -0.141 0.000 2.646 457 H HA 0.182 4.720 4.556 -0.029 0.000 0.325 457 H C 0.372 175.686 175.328 -0.024 0.000 1.075 457 H CA -0.389 55.617 56.048 -0.070 0.000 1.421 457 H CB 0.889 30.624 29.762 -0.044 0.000 1.461 457 H HN 0.527 nan 8.280 nan 0.000 0.525 458 E N 3.589 123.855 120.200 0.110 0.000 2.129 458 E HA 0.103 4.436 4.350 -0.029 0.000 0.283 458 E C -0.620 175.989 176.600 0.014 0.000 1.080 458 E CA -0.374 56.070 56.400 0.073 0.000 0.867 458 E CB 0.253 30.005 29.700 0.087 0.000 1.056 458 E HN 0.350 nan 8.360 nan 0.000 0.404 459 M N 6.494 126.031 119.600 -0.105 0.000 2.268 459 M HA 0.396 4.859 4.480 -0.029 0.000 0.344 459 M C -2.220 174.062 176.300 -0.029 0.000 1.106 459 M CA -2.811 52.401 55.300 -0.146 0.000 1.010 459 M CB 1.199 33.466 32.600 -0.555 0.000 1.649 459 M HN 0.304 nan 8.290 nan 0.000 0.443 460 P HA 0.397 nan 4.420 nan 0.000 0.272 460 P C -0.958 176.443 177.300 0.167 0.000 1.223 460 P CA -0.224 62.923 63.100 0.079 0.000 0.784 460 P CB 1.357 33.092 31.700 0.059 0.000 0.923 461 I N 0.415 121.064 120.570 0.132 0.000 2.607 461 I HA 0.469 4.621 4.170 -0.029 0.000 0.290 461 I C -0.469 175.691 176.117 0.073 0.000 1.129 461 I CA -0.917 60.466 61.300 0.139 0.000 1.042 461 I CB 1.736 39.841 38.000 0.176 0.000 1.242 461 I HN 0.573 nan 8.210 nan 0.000 0.421 462 A N 6.675 129.553 122.820 0.096 0.000 2.261 462 A HA -0.215 4.087 4.320 -0.029 0.000 0.282 462 A C 0.382 177.999 177.584 0.056 0.000 1.403 462 A CA 1.312 53.414 52.037 0.108 0.000 0.753 462 A CB -2.326 16.828 19.000 0.257 0.000 1.125 462 A HN 0.894 nan 8.150 nan 0.000 0.358 470 C N 2.594 122.139 119.300 0.408 0.000 2.435 470 C HA 0.450 4.892 4.460 -0.029 0.000 0.279 470 C C 2.897 178.107 174.990 0.367 0.000 1.321 470 C CA 0.928 60.222 59.018 0.461 0.000 1.752 470 C CB -2.046 25.969 27.740 0.459 0.000 1.959 470 C HN 0.749 nan 8.230 nan 0.000 0.500 471 G N 1.448 110.452 108.800 0.339 0.000 2.469 471 G HA2 -0.221 3.722 3.960 -0.029 0.000 0.219 471 G HA3 -0.221 3.722 3.960 -0.029 0.000 0.219 471 G C 1.297 176.111 174.900 -0.143 0.000 1.150 471 G CA 1.437 46.534 45.100 -0.005 0.000 0.763 471 G HN 0.590 nan 8.290 nan 0.000 0.561 472 D N 0.223 120.569 120.400 -0.090 0.000 2.144 472 D HA -0.062 4.561 4.640 -0.029 0.000 0.200 472 D C 2.104 178.252 176.300 -0.255 0.000 0.978 472 D CA 1.013 54.876 54.000 -0.228 0.000 0.833 472 D CB -0.393 40.264 40.800 -0.239 0.000 0.961 472 D HN 0.455 nan 8.370 nan 0.000 0.470 473 H N 0.247 119.275 119.070 -0.070 0.000 2.352 473 H HA -0.067 4.471 4.556 -0.030 0.000 0.299 473 H C 2.311 177.579 175.328 -0.100 0.000 1.097 473 H CA 0.957 56.972 56.048 -0.055 0.000 1.311 473 H CB -0.183 29.590 29.762 0.018 0.000 1.377 473 H HN -0.060 nan 8.280 nan 0.000 0.504 474 V N 0.624 120.543 119.914 0.009 0.000 2.295 474 V HA -0.235 3.867 4.120 -0.029 0.000 0.246 474 V C 2.382 178.353 176.094 -0.205 0.000 1.049 474 V CA 1.724 63.982 62.300 -0.070 0.000 1.024 474 V CB -0.548 31.217 31.823 -0.097 0.000 0.648 474 V HN 0.356 nan 8.190 nan 0.000 0.447 475 L N -0.391 120.617 121.223 -0.358 0.000 2.083 475 L HA -0.162 4.161 4.340 -0.029 0.000 0.209 475 L C 2.571 179.175 176.870 -0.444 0.000 1.083 475 L CA 1.829 56.325 54.840 -0.575 0.000 0.752 475 L CB -0.907 40.551 42.059 -1.002 0.000 0.899 475 L HN 0.383 nan 8.230 nan 0.000 0.433 476 T N -0.527 113.842 114.554 -0.309 0.000 2.812 476 T HA -0.084 4.248 4.350 -0.029 0.000 0.264 476 T C 1.888 176.500 174.700 -0.146 0.000 1.042 476 T CA 1.165 63.145 62.100 -0.200 0.000 1.140 476 T CB -0.495 68.272 68.868 -0.168 0.000 0.870 476 T HN 0.532 nan 8.240 nan 0.000 0.445 477 G N 1.745 110.460 108.800 -0.142 0.000 2.459 477 G HA2 -0.188 3.755 3.960 -0.029 0.000 0.217 477 G HA3 -0.188 3.755 3.960 -0.029 0.000 0.217 477 G C 1.520 176.351 174.900 -0.115 0.000 1.183 477 G CA 0.724 45.731 45.100 -0.156 0.000 0.776 477 G HN 0.486 nan 8.290 nan 0.000 0.552 478 I N 0.516 120.998 120.570 -0.145 0.000 2.127 478 I HA -0.199 3.954 4.170 -0.029 0.000 0.241 478 I C 2.682 178.633 176.117 -0.278 0.000 1.075 478 I CA 1.751 62.884 61.300 -0.279 0.000 1.334 478 I CB -0.324 37.434 38.000 -0.403 0.000 1.040 478 I HN 0.239 nan 8.210 nan 0.000 0.405 479 E N 0.916 121.019 120.200 -0.162 0.000 2.049 479 E HA -0.203 4.130 4.350 -0.029 0.000 0.198 479 E C 2.099 178.758 176.600 0.097 0.000 1.007 479 E CA 1.911 58.309 56.400 -0.002 0.000 0.809 479 E CB -0.154 29.567 29.700 0.035 0.000 0.749 479 E HN 0.261 nan 8.360 nan 0.000 0.450 480 V N 0.479 120.405 119.914 0.019 0.000 2.270 480 V HA -0.236 3.867 4.120 -0.029 0.000 0.245 480 V C 2.488 178.656 176.094 0.123 0.000 1.043 480 V CA 1.816 64.145 62.300 0.048 0.000 1.014 480 V CB -0.542 31.279 31.823 -0.002 0.000 0.645 480 V HN 0.320 nan 8.190 nan 0.000 0.447 481 L N 0.146 121.443 121.223 0.122 0.000 2.042 481 L HA -0.203 4.120 4.340 -0.029 0.000 0.210 481 L C 2.776 179.773 176.870 0.212 0.000 1.076 481 L CA 1.653 56.660 54.840 0.279 0.000 0.749 481 L CB -0.906 41.447 42.059 0.490 0.000 0.893 481 L HN 0.382 nan 8.230 nan 0.000 0.432 482 A N -0.316 122.520 122.820 0.026 0.000 1.892 482 A HA -0.289 4.014 4.320 -0.029 0.000 0.218 482 A C 1.982 179.537 177.584 -0.048 0.000 1.188 482 A CA 2.099 54.102 52.037 -0.056 0.000 0.631 482 A CB -0.945 18.000 19.000 -0.092 0.000 0.822 482 A HN 0.457 nan 8.150 nan 0.000 0.447 483 H N -0.701 118.376 119.070 0.012 0.000 2.421 483 H HA -0.027 4.512 4.556 -0.029 0.000 0.298 483 H C 2.301 177.661 175.328 0.052 0.000 1.087 483 H CA 1.700 57.763 56.048 0.024 0.000 1.330 483 H CB -0.054 29.718 29.762 0.017 0.000 1.388 483 H HN 0.469 nan 8.280 nan 0.000 0.526 484 R N -0.257 120.364 120.500 0.202 0.000 2.092 484 R HA -0.076 4.247 4.340 -0.029 0.000 0.231 484 R C 2.159 178.561 176.300 0.170 0.000 1.119 484 R CA 1.147 57.377 56.100 0.216 0.000 0.970 484 R CB -0.236 30.247 30.300 0.305 0.000 0.864 484 R HN 0.165 nan 8.270 nan 0.000 0.440 485 V N 1.256 121.196 119.914 0.043 0.000 2.295 485 V HA -0.234 3.869 4.120 -0.029 0.000 0.246 485 V C 2.173 178.228 176.094 -0.065 0.000 1.049 485 V CA 1.502 63.728 62.300 -0.122 0.000 1.024 485 V CB -0.400 31.241 31.823 -0.302 0.000 0.648 485 V HN 0.164 nan 8.190 nan 0.000 0.447 486 L N 1.389 122.578 121.223 -0.058 0.000 2.012 486 L HA -0.178 4.145 4.340 -0.029 0.000 0.210 486 L C 2.077 178.948 176.870 0.001 0.000 1.073 486 L CA 2.385 57.195 54.840 -0.050 0.000 0.748 486 L CB -0.959 41.050 42.059 -0.084 0.000 0.891 486 L HN 0.692 nan 8.230 nan 0.000 0.431 487 D N -2.050 118.375 120.400 0.042 0.000 2.339 487 D HA 0.134 4.757 4.640 -0.029 0.000 0.217 487 D C 1.598 177.933 176.300 0.060 0.000 1.050 487 D CA 0.727 54.764 54.000 0.062 0.000 0.856 487 D CB -0.005 40.851 40.800 0.092 0.000 0.922 487 D HN 0.301 nan 8.370 nan 0.000 0.518 488 G N 0.322 109.144 108.800 0.037 0.000 2.234 488 G HA2 -0.377 3.566 3.960 -0.029 0.000 0.260 488 G HA3 -0.377 3.566 3.960 -0.029 0.000 0.260 488 G C 1.223 176.090 174.900 -0.055 0.000 0.987 488 G CA 0.943 46.038 45.100 -0.008 0.000 0.625 488 G HN 0.650 nan 8.290 nan 0.000 0.532 489 T N -1.905 112.686 114.554 0.062 0.000 3.160 489 T HA 0.259 4.592 4.350 -0.029 0.000 0.257 489 T C 1.823 176.599 174.700 0.128 0.000 1.147 489 T CA 1.161 63.335 62.100 0.124 0.000 1.064 489 T CB -0.181 68.852 68.868 0.274 0.000 0.949 489 T HN 0.587 nan 8.240 nan 0.000 0.526 490 F N 2.764 122.695 119.950 -0.032 0.000 2.171 490 F HA -0.041 4.469 4.527 -0.030 0.000 0.300 490 F C 1.420 177.190 175.800 -0.050 0.000 1.090 490 F CA 1.355 59.345 58.000 -0.016 0.000 1.293 490 F CB -0.151 38.850 39.000 0.001 0.000 1.013 490 F HN 0.120 nan 8.300 nan 0.000 0.486 491 D N -1.323 119.073 120.400 -0.006 0.000 2.355 491 D HA -0.057 4.566 4.640 -0.029 0.000 0.218 491 D C 0.096 176.319 176.300 -0.129 0.000 1.004 491 D CA 0.362 54.305 54.000 -0.095 0.000 0.880 491 D CB -0.317 40.447 40.800 -0.061 0.000 0.911 491 D HN 0.170 nan 8.370 nan 0.000 0.528 492 Y N 1.241 121.538 120.300 -0.006 0.000 2.457 492 Y HA 0.299 4.832 4.550 -0.029 0.000 0.341 492 Y C 1.108 176.978 175.900 -0.051 0.000 1.240 492 Y CA -1.473 56.618 58.100 -0.016 0.000 1.437 492 Y CB 0.224 38.682 38.460 -0.002 0.000 1.328 492 Y HN -0.184 nan 8.280 nan 0.000 0.588 493 A N 1.375 124.289 122.820 0.157 0.000 2.565 493 A HA 0.380 4.683 4.320 -0.029 0.000 0.237 493 A C 1.437 179.039 177.584 0.031 0.000 1.053 493 A CA 0.693 52.760 52.037 0.050 0.000 0.755 493 A CB -1.086 17.935 19.000 0.034 0.000 0.980 493 A HN 1.563 nan 8.150 nan 0.000 0.506 494 G N 1.413 110.200 108.800 -0.021 0.000 2.179 494 G HA2 -0.156 3.787 3.960 -0.029 0.000 0.260 494 G HA3 -0.156 3.787 3.960 -0.029 0.000 0.260 494 G C 1.256 176.133 174.900 -0.039 0.000 0.977 494 G CA 0.897 45.982 45.100 -0.026 0.000 0.641 494 G HN 1.947 nan 8.290 nan 0.000 0.533 495 G N -0.493 108.270 108.800 -0.062 0.000 2.679 495 G HA2 0.195 4.138 3.960 -0.029 0.000 0.212 495 G HA3 0.195 4.138 3.960 -0.029 0.000 0.212 495 G C 1.352 176.114 174.900 -0.231 0.000 1.137 495 G CA 1.127 46.177 45.100 -0.084 0.000 0.787 495 G HN 0.498 nan 8.290 nan 0.000 0.534 496 R N -0.186 120.121 120.500 -0.321 0.000 2.432 496 R HA 0.208 4.531 4.340 -0.029 0.000 0.260 496 R C -0.259 176.011 176.300 -0.050 0.000 0.935 496 R CA -0.340 55.550 56.100 -0.349 0.000 1.080 496 R CB 0.262 30.102 30.300 -0.768 0.000 1.155 496 R HN 0.293 nan 8.270 nan 0.000 0.531 497 D N -0.292 120.095 120.400 -0.021 0.000 2.348 497 D HA 0.071 4.694 4.640 -0.029 0.000 0.253 497 D C 0.247 176.594 176.300 0.078 0.000 1.161 497 D CA 0.135 54.171 54.000 0.060 0.000 0.876 497 D CB 0.734 41.550 40.800 0.027 0.000 1.160 497 D HN 0.058 nan 8.370 nan 0.000 0.459 498 L N 3.379 124.685 121.223 0.139 0.000 3.168 498 L HA 0.134 4.457 4.340 -0.029 0.000 0.277 498 L C 1.732 178.653 176.870 0.085 0.000 1.245 498 L CA -0.208 54.668 54.840 0.061 0.000 1.035 498 L CB 0.275 42.299 42.059 -0.059 0.000 1.399 498 L HN 0.477 nan 8.230 nan 0.000 0.580 499 T N -0.412 114.196 114.554 0.089 0.000 2.699 499 T HA -0.227 4.106 4.350 -0.029 0.000 0.268 499 T C 1.010 175.746 174.700 0.060 0.000 1.036 499 T CA 1.935 64.081 62.100 0.075 0.000 1.147 499 T CB -0.056 68.845 68.868 0.055 0.000 0.862 499 T HN 0.258 nan 8.240 nan 0.000 0.446 500 D N 0.260 120.688 120.400 0.047 0.000 2.395 500 D HA 0.238 4.861 4.640 -0.029 0.000 0.213 500 D C 0.461 176.781 176.300 0.033 0.000 1.110 500 D CA -0.262 53.760 54.000 0.037 0.000 0.835 500 D CB -0.125 40.690 40.800 0.026 0.000 0.965 500 D HN 0.563 nan 8.370 nan 0.000 0.505 501 I N -0.977 119.615 120.570 0.038 0.000 2.754 501 I HA 0.244 4.397 4.170 -0.029 0.000 0.285 501 I C -0.402 175.730 176.117 0.025 0.000 1.166 501 I CA -0.114 61.199 61.300 0.021 0.000 1.417 501 I CB 0.812 38.817 38.000 0.008 0.000 1.382 501 I HN -0.177 nan 8.210 nan 0.000 0.588 502 E N 5.744 125.937 120.200 -0.010 0.000 2.267 502 E HA 0.398 4.731 4.350 -0.029 0.000 0.248 502 E C -2.471 174.084 176.600 -0.075 0.000 0.899 502 E CA -1.882 54.502 56.400 -0.026 0.000 0.764 502 E CB 0.932 30.622 29.700 -0.017 0.000 1.227 502 E HN 0.533 nan 8.360 nan 0.000 0.421 503 P HA -0.035 nan 4.420 nan 0.000 0.264 503 P C -0.631 176.589 177.300 -0.133 0.000 1.193 503 P CA -0.033 62.952 63.100 -0.192 0.000 0.763 503 P CB 0.496 31.976 31.700 -0.366 0.000 0.810 504 D N 2.663 123.000 120.400 -0.104 0.000 2.479 504 D HA 0.111 4.734 4.640 -0.029 0.000 0.218 504 D C 1.067 177.325 176.300 -0.070 0.000 1.131 504 D CA -0.336 53.621 54.000 -0.071 0.000 0.916 504 D CB 0.214 40.984 40.800 -0.050 0.000 1.022 504 D HN 0.103 nan 8.370 nan 0.000 0.515 505 R N 1.662 122.116 120.500 -0.076 0.000 2.105 505 R HA -0.090 4.232 4.340 -0.029 0.000 0.239 505 R C 2.098 178.370 176.300 -0.046 0.000 1.135 505 R CA 1.560 57.617 56.100 -0.072 0.000 0.967 505 R CB -0.050 30.212 30.300 -0.063 0.000 0.861 505 R HN 0.489 nan 8.270 nan 0.000 0.442 506 G N 0.974 109.753 108.800 -0.035 0.000 2.511 506 G HA2 -0.287 3.655 3.960 -0.029 0.000 0.216 506 G HA3 -0.287 3.655 3.960 -0.029 0.000 0.216 506 G C 1.217 176.108 174.900 -0.014 0.000 1.218 506 G CA 0.558 45.644 45.100 -0.024 0.000 0.788 506 G HN 0.168 nan 8.290 nan 0.000 0.560 507 L N 0.946 122.161 121.223 -0.013 0.000 2.021 507 L HA -0.122 4.201 4.340 -0.029 0.000 0.215 507 L C 2.848 179.745 176.870 0.046 0.000 1.074 507 L CA 1.449 56.292 54.840 0.004 0.000 0.760 507 L CB -0.542 41.519 42.059 0.003 0.000 0.889 507 L HN 0.328 nan 8.230 nan 0.000 0.433 508 I N -1.304 119.297 120.570 0.052 0.000 2.127 508 I HA -0.336 3.817 4.170 -0.029 0.000 0.241 508 I C 2.487 178.650 176.117 0.076 0.000 1.075 508 I CA 1.025 62.390 61.300 0.109 0.000 1.334 508 I CB -0.394 37.577 38.000 -0.048 0.000 1.040 508 I HN 0.241 nan 8.210 nan 0.000 0.405 509 R N 0.758 121.264 120.500 0.009 0.000 2.092 509 R HA -0.123 4.200 4.340 -0.029 0.000 0.231 509 R C 1.677 177.978 176.300 0.002 0.000 1.119 509 R CA 1.222 57.318 56.100 -0.006 0.000 0.970 509 R CB -0.956 29.328 30.300 -0.027 0.000 0.864 509 R HN 0.445 nan 8.270 nan 0.000 0.440 510 D N -0.113 120.287 120.400 -0.000 0.000 2.234 510 D HA -0.045 4.577 4.640 -0.029 0.000 0.205 510 D C 1.886 178.173 176.300 -0.021 0.000 0.962 510 D CA 0.624 54.617 54.000 -0.011 0.000 0.855 510 D CB 0.011 40.802 40.800 -0.016 0.000 0.951 510 D HN 0.170 nan 8.370 nan 0.000 0.500 511 R N 0.007 120.497 120.500 -0.017 0.000 2.119 511 R HA 0.134 4.457 4.340 -0.029 0.000 0.222 511 R C 2.347 178.613 176.300 -0.058 0.000 1.088 511 R CA 0.274 56.326 56.100 -0.080 0.000 0.984 511 R CB 0.001 30.190 30.300 -0.185 0.000 0.884 511 R HN 0.132 nan 8.270 nan 0.000 0.447 512 L N -0.119 121.119 121.223 0.026 0.000 2.291 512 L HA -0.034 4.289 4.340 -0.029 0.000 0.214 512 L C 2.402 179.286 176.870 0.023 0.000 1.120 512 L CA 0.648 55.518 54.840 0.050 0.000 0.799 512 L CB -0.331 41.780 42.059 0.086 0.000 0.925 512 L HN 0.239 nan 8.230 nan 0.000 0.446 513 A N -0.415 122.408 122.820 0.004 0.000 1.855 513 A HA -0.116 4.186 4.320 -0.029 0.000 0.215 513 A C 1.420 178.996 177.584 -0.013 0.000 1.191 513 A CA 0.835 52.870 52.037 -0.003 0.000 0.613 513 A CB -0.265 18.730 19.000 -0.008 0.000 0.829 513 A HN 0.353 nan 8.150 nan 0.000 0.442 514 Q N 0.000 119.784 119.800 -0.027 0.000 2.315 514 Q HA 0.000 4.323 4.340 -0.029 0.000 0.214 514 Q CA 0.000 55.781 55.803 -0.036 0.000 1.022 514 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 514 Q HN 0.000 nan 8.270 nan 0.000 0.481