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 1wnv_1_B DATA FIRST_RESID 306 DATA SEQUENCE AGLAVELKQS TAQAHEKAEH STFMSDLLKG RLGVAEFTRL QEQAWLFYTA DATA SEQUENCE LEQAVDAVRA SGFAESLLDP ALNRAEVLAR DLDKLNGSSE WRSRITASPA DATA SEQUENCE VIDYVNRLEE IRDNVDGPAL VAHHYVRYLG ALSGGQVIAR MMQRHYGVDP DATA SEQUENCE EALGFYHFEG IAKLKVYKDE YREKLNNLEL SDEQREHLLK EATDAFVFNH DATA SEQUENCE QVFADLGKGL 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 306 A HA 0.000 nan 4.320 nan 0.000 0.244 306 A C 0.000 177.581 177.584 -0.005 0.000 1.274 306 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 306 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 307 G N -1.873 106.921 108.800 -0.010 0.000 2.570 307 G HA2 0.361 4.324 3.960 0.005 0.000 0.686 307 G HA3 0.361 4.324 3.960 0.005 0.000 0.686 307 G C 0.250 175.136 174.900 -0.022 0.000 1.257 307 G CA 0.171 45.263 45.100 -0.014 0.000 0.846 307 G HN 2.156 nan 8.290 nan 0.000 0.627 308 L N 0.985 122.190 121.223 -0.031 0.000 2.079 308 L HA 0.161 4.504 4.340 0.005 0.000 0.210 308 L C 3.083 179.911 176.870 -0.069 0.000 1.081 308 L CA 3.653 58.464 54.840 -0.049 0.000 0.752 308 L CB -0.821 41.208 42.059 -0.050 0.000 0.896 308 L HN 1.518 nan 8.230 nan 0.000 0.433 309 A N -1.587 121.212 122.820 -0.035 0.000 1.930 309 A HA -0.108 4.215 4.320 0.005 0.000 0.217 309 A C 2.218 179.800 177.584 -0.002 0.000 1.175 309 A CA 1.795 53.829 52.037 -0.004 0.000 0.627 309 A CB -0.874 18.165 19.000 0.066 0.000 0.815 309 A HN 0.286 nan 8.150 nan 0.000 0.443 310 V N -0.182 119.733 119.914 0.001 0.000 2.453 310 V HA -0.195 3.928 4.120 0.005 0.000 0.247 310 V C 2.439 178.526 176.094 -0.012 0.000 1.048 310 V CA 2.092 64.397 62.300 0.008 0.000 1.049 310 V CB -0.572 31.256 31.823 0.009 0.000 0.672 310 V HN 0.784 nan 8.190 nan 0.000 0.457 311 E N 0.197 120.377 120.200 -0.033 0.000 2.106 311 E HA -0.180 4.172 4.350 0.005 0.000 0.192 311 E C 2.206 178.767 176.600 -0.066 0.000 0.984 311 E CA 1.043 57.419 56.400 -0.040 0.000 0.806 311 E CB -0.115 29.562 29.700 -0.038 0.000 0.750 311 E HN 0.543 nan 8.360 nan 0.000 0.458 312 L N 0.818 121.957 121.223 -0.139 0.000 2.017 312 L HA -0.200 4.143 4.340 0.005 0.000 0.208 312 L C 2.763 179.592 176.870 -0.068 0.000 1.073 312 L CA 1.540 56.230 54.840 -0.248 0.000 0.745 312 L CB -0.361 41.240 42.059 -0.763 0.000 0.894 312 L HN 0.128 nan 8.230 nan 0.000 0.432 313 K N -0.250 120.164 120.400 0.022 0.000 2.002 313 K HA -0.237 4.085 4.320 0.005 0.000 0.209 313 K C 2.136 178.769 176.600 0.054 0.000 1.048 313 K CA 1.702 58.072 56.287 0.138 0.000 0.930 313 K CB -0.042 32.529 32.500 0.119 0.000 0.714 313 K HN 0.349 nan 8.250 nan 0.000 0.438 314 Q N -0.038 119.772 119.800 0.016 0.000 2.079 314 Q HA -0.122 4.221 4.340 0.005 0.000 0.200 314 Q C 2.149 178.139 176.000 -0.016 0.000 0.974 314 Q CA 1.891 57.692 55.803 -0.003 0.000 0.840 314 Q CB -0.016 28.719 28.738 -0.005 0.000 0.898 314 Q HN 0.433 nan 8.270 nan 0.000 0.430 315 S N -0.049 115.641 115.700 -0.018 0.000 2.453 315 S HA -0.083 4.390 4.470 0.005 0.000 0.231 315 S C 1.915 176.491 174.600 -0.040 0.000 1.005 315 S CA 1.241 59.425 58.200 -0.025 0.000 0.949 315 S CB -0.329 62.857 63.200 -0.022 0.000 0.774 315 S HN 0.448 nan 8.310 nan 0.000 0.510 316 T N -2.081 112.449 114.554 -0.041 0.000 3.105 316 T HA 0.617 4.970 4.350 0.005 0.000 0.253 316 T C 1.632 176.165 174.700 -0.277 0.000 1.047 316 T CA 0.247 62.242 62.100 -0.174 0.000 0.944 316 T CB 0.165 68.977 68.868 -0.095 0.000 1.016 316 T HN 0.409 nan 8.240 nan 0.000 0.544 317 A N 1.830 124.575 122.820 -0.124 0.000 1.933 317 A HA -0.139 4.184 4.320 0.005 0.000 0.218 317 A C 2.400 179.935 177.584 -0.082 0.000 1.175 317 A CA 1.625 53.610 52.037 -0.087 0.000 0.628 317 A CB -0.698 18.279 19.000 -0.039 0.000 0.814 317 A HN 0.614 nan 8.150 nan 0.000 0.444 318 Q N -0.623 119.121 119.800 -0.094 0.000 2.187 318 Q HA -0.011 4.331 4.340 0.005 0.000 0.199 318 Q C 2.118 178.055 176.000 -0.104 0.000 0.957 318 Q CA 1.191 56.956 55.803 -0.063 0.000 0.857 318 Q CB -0.285 28.421 28.738 -0.053 0.000 0.929 318 Q HN 0.558 nan 8.270 nan 0.000 0.453 319 A N 1.005 123.696 122.820 -0.215 0.000 1.933 319 A HA -0.228 4.095 4.320 0.005 0.000 0.218 319 A C 2.053 179.436 177.584 -0.335 0.000 1.175 319 A CA 1.541 53.404 52.037 -0.289 0.000 0.628 319 A CB -1.048 17.710 19.000 -0.402 0.000 0.814 319 A HN 0.624 nan 8.150 nan 0.000 0.444 320 H N -0.339 118.380 119.070 -0.585 0.000 2.353 320 H HA -0.117 4.442 4.556 0.006 0.000 0.300 320 H C 2.047 177.330 175.328 -0.075 0.000 1.090 320 H CA 1.824 57.710 56.048 -0.269 0.000 1.327 320 H CB -0.128 29.519 29.762 -0.192 0.000 1.383 320 H HN 0.587 nan 8.280 nan 0.000 0.508 321 E N 1.115 121.343 120.200 0.047 0.000 2.058 321 E HA -0.190 4.163 4.350 0.005 0.000 0.194 321 E C 2.348 178.925 176.600 -0.038 0.000 0.997 321 E CA 1.076 57.480 56.400 0.007 0.000 0.801 321 E CB -0.105 29.663 29.700 0.113 0.000 0.746 321 E HN 0.413 nan 8.360 nan 0.000 0.450 322 K N -0.087 120.330 120.400 0.028 0.000 2.097 322 K HA -0.143 4.180 4.320 0.005 0.000 0.206 322 K C 2.023 178.759 176.600 0.227 0.000 1.049 322 K CA 1.169 57.522 56.287 0.110 0.000 0.933 322 K CB -0.118 32.395 32.500 0.021 0.000 0.717 322 K HN 0.109 nan 8.250 nan 0.000 0.442 323 A N 1.128 124.058 122.820 0.183 0.000 1.855 323 A HA -0.210 4.113 4.320 0.005 0.000 0.215 323 A C 2.006 179.682 177.584 0.153 0.000 1.191 323 A CA 1.722 53.953 52.037 0.323 0.000 0.613 323 A CB -0.674 18.516 19.000 0.317 0.000 0.829 323 A HN 0.519 nan 8.150 nan 0.000 0.442 324 E N -0.646 119.468 120.200 -0.145 0.000 2.070 324 E HA -0.259 4.094 4.350 0.005 0.000 0.197 324 E C 1.127 177.595 176.600 -0.221 0.000 1.004 324 E CA 1.677 57.906 56.400 -0.284 0.000 0.805 324 E CB -0.178 29.214 29.700 -0.513 0.000 0.744 324 E HN 0.878 nan 8.360 nan 0.000 0.451 325 H N -0.385 118.728 119.070 0.070 0.000 2.519 325 H HA 0.153 4.712 4.556 0.004 0.000 0.289 325 H C 0.161 175.533 175.328 0.073 0.000 1.040 325 H CA -0.198 55.883 56.048 0.055 0.000 1.165 325 H CB 0.371 30.169 29.762 0.061 0.000 1.462 325 H HN 0.030 nan 8.280 nan 0.000 0.555 326 S N -0.082 115.710 115.700 0.153 0.000 2.563 326 S HA -0.076 4.397 4.470 0.005 0.000 0.284 326 S C 1.500 176.141 174.600 0.068 0.000 1.331 326 S CA -0.024 58.254 58.200 0.131 0.000 1.047 326 S CB 1.342 64.610 63.200 0.113 0.000 0.859 326 S HN 0.258 nan 8.310 nan 0.000 0.514 327 T N 2.238 116.842 114.554 0.083 0.000 2.665 327 T HA -0.145 4.207 4.350 0.005 0.000 0.268 327 T C 1.160 175.878 174.700 0.030 0.000 1.035 327 T CA 1.979 64.114 62.100 0.058 0.000 1.151 327 T CB -0.653 68.260 68.868 0.076 0.000 0.862 327 T HN 0.661 nan 8.240 nan 0.000 0.438 328 F N 1.138 121.046 119.950 -0.071 0.000 2.069 328 F HA -0.109 4.421 4.527 0.004 0.000 0.298 328 F C 2.338 178.029 175.800 -0.182 0.000 1.113 328 F CA 1.496 59.435 58.000 -0.102 0.000 1.214 328 F CB -0.392 38.559 39.000 -0.080 0.000 0.978 328 F HN 0.013 nan 8.300 nan 0.000 0.474 329 M N 0.077 119.477 119.600 -0.333 0.000 2.175 329 M HA -0.141 4.341 4.480 0.005 0.000 0.264 329 M C 2.298 178.428 176.300 -0.284 0.000 1.063 329 M CA 1.719 56.733 55.300 -0.477 0.000 1.119 329 M CB -0.659 31.534 32.600 -0.678 0.000 1.377 329 M HN 0.117 nan 8.290 nan 0.000 0.415 330 S N 0.628 116.232 115.700 -0.160 0.000 2.353 330 S HA -0.178 4.294 4.470 0.005 0.000 0.222 330 S C 1.592 176.109 174.600 -0.138 0.000 1.035 330 S CA 1.664 59.813 58.200 -0.085 0.000 1.025 330 S CB -0.687 62.506 63.200 -0.011 0.000 0.902 330 S HN 0.503 nan 8.310 nan 0.000 0.440 331 D N 1.045 121.342 120.400 -0.171 0.000 2.123 331 D HA -0.067 4.576 4.640 0.005 0.000 0.196 331 D C 1.903 178.071 176.300 -0.219 0.000 0.992 331 D CA 0.586 54.480 54.000 -0.176 0.000 0.833 331 D CB -0.487 40.217 40.800 -0.159 0.000 0.954 331 D HN 0.189 nan 8.370 nan 0.000 0.455 332 L N 0.549 121.564 121.223 -0.346 0.000 1.994 332 L HA -0.096 4.246 4.340 0.005 0.000 0.208 332 L C 2.176 178.997 176.870 -0.083 0.000 1.071 332 L CA 1.446 56.140 54.840 -0.243 0.000 0.745 332 L CB -0.487 41.300 42.059 -0.453 0.000 0.892 332 L HN 0.021 nan 8.230 nan 0.000 0.431 333 L N -0.878 120.262 121.223 -0.139 0.000 2.201 333 L HA -0.166 4.177 4.340 0.005 0.000 0.212 333 L C 2.163 178.928 176.870 -0.175 0.000 1.105 333 L CA 1.021 55.801 54.840 -0.100 0.000 0.775 333 L CB -0.568 41.455 42.059 -0.060 0.000 0.913 333 L HN 0.263 nan 8.230 nan 0.000 0.440 334 K N 0.132 120.380 120.400 -0.253 0.000 2.487 334 K HA 0.105 4.428 4.320 0.005 0.000 0.192 334 K C 1.158 177.262 176.600 -0.826 0.000 1.027 334 K CA 0.562 56.634 56.287 -0.359 0.000 1.054 334 K CB 0.239 32.631 32.500 -0.180 0.000 0.824 334 K HN 0.398 nan 8.250 nan 0.000 0.510 335 G N 1.815 110.038 108.800 -0.963 0.000 2.141 335 G HA2 -0.284 3.678 3.960 0.005 0.000 0.242 335 G HA3 -0.284 3.678 3.960 0.005 0.000 0.242 335 G C 0.629 175.399 174.900 -0.217 0.000 0.982 335 G CA 0.010 44.481 45.100 -1.048 0.000 0.662 335 G HN 0.311 nan 8.290 nan 0.000 0.527 336 R N -0.747 119.679 120.500 -0.124 0.000 2.276 336 R HA 0.369 4.711 4.340 0.005 0.000 0.196 336 R C 1.794 178.100 176.300 0.011 0.000 0.961 336 R CA 0.554 56.627 56.100 -0.045 0.000 1.024 336 R CB 0.076 30.329 30.300 -0.078 0.000 0.940 336 R HN 0.483 nan 8.270 nan 0.000 0.480 337 L N -1.517 119.736 121.223 0.050 0.000 2.665 337 L HA 0.552 4.895 4.340 0.005 0.000 0.201 337 L C 0.891 177.666 176.870 -0.157 0.000 1.805 337 L CA -0.543 54.261 54.840 -0.061 0.000 3.015 337 L CB 0.081 42.049 42.059 -0.151 0.000 2.866 337 L HN 0.083 nan 8.230 nan 0.000 0.765 338 G N -1.654 106.838 108.800 -0.515 0.000 2.548 338 G HA2 0.379 4.342 3.960 0.005 0.000 0.301 338 G HA3 0.379 4.342 3.960 0.005 0.000 0.301 338 G C -0.052 174.385 174.900 -0.773 0.000 1.349 338 G CA -0.313 44.373 45.100 -0.689 0.000 0.792 338 G HN 0.060 nan 8.290 nan 0.000 0.481 339 V N 1.004 120.643 119.914 -0.458 0.000 2.324 339 V HA -0.174 3.949 4.120 0.005 0.000 0.250 339 V C 3.303 179.360 176.094 -0.062 0.000 1.060 339 V CA 3.296 65.495 62.300 -0.168 0.000 1.042 339 V CB -1.000 30.802 31.823 -0.036 0.000 0.650 339 V HN 0.993 nan 8.190 nan 0.000 0.450 340 A N -0.194 122.579 122.820 -0.079 0.000 1.917 340 A HA -0.292 4.031 4.320 0.005 0.000 0.219 340 A C 2.121 179.695 177.584 -0.016 0.000 1.182 340 A CA 2.285 54.298 52.037 -0.040 0.000 0.633 340 A CB -0.495 18.487 19.000 -0.031 0.000 0.819 340 A HN 0.595 nan 8.150 nan 0.000 0.448 341 E N -1.318 118.876 120.200 -0.009 0.000 2.072 341 E HA -0.065 4.288 4.350 0.005 0.000 0.190 341 E C 1.641 178.346 176.600 0.174 0.000 0.982 341 E CA 1.057 57.525 56.400 0.114 0.000 0.803 341 E CB -0.374 29.399 29.700 0.122 0.000 0.755 341 E HN 0.636 nan 8.360 nan 0.000 0.453 342 F N 1.430 121.347 119.950 -0.055 0.000 2.126 342 F HA -0.249 4.280 4.527 0.004 0.000 0.299 342 F C 2.046 177.844 175.800 -0.004 0.000 1.096 342 F CA 1.680 59.680 58.000 -0.001 0.000 1.255 342 F CB -0.597 38.382 39.000 -0.036 0.000 0.997 342 F HN -0.061 nan 8.300 nan 0.000 0.479 343 T N 0.492 114.920 114.554 -0.210 0.000 2.821 343 T HA -0.139 4.214 4.350 0.005 0.000 0.267 343 T C 2.072 176.592 174.700 -0.300 0.000 1.046 343 T CA 1.399 63.303 62.100 -0.328 0.000 1.139 343 T CB -0.226 68.542 68.868 -0.166 0.000 0.871 343 T HN 0.249 nan 8.240 nan 0.000 0.454 344 R N 0.273 120.682 120.500 -0.152 0.000 2.096 344 R HA -0.017 4.326 4.340 0.005 0.000 0.235 344 R C 2.356 178.584 176.300 -0.119 0.000 1.127 344 R CA 0.926 56.963 56.100 -0.105 0.000 0.968 344 R CB -0.513 29.765 30.300 -0.035 0.000 0.861 344 R HN 0.246 nan 8.270 nan 0.000 0.440 345 L N 1.103 122.269 121.223 -0.094 0.000 2.017 345 L HA -0.191 4.151 4.340 0.005 0.000 0.208 345 L C 1.975 178.706 176.870 -0.232 0.000 1.073 345 L CA 1.847 56.657 54.840 -0.049 0.000 0.745 345 L CB -0.392 41.743 42.059 0.125 0.000 0.894 345 L HN 0.078 nan 8.230 nan 0.000 0.432 346 Q N -0.071 119.451 119.800 -0.464 0.000 2.224 346 Q HA -0.185 4.158 4.340 0.005 0.000 0.203 346 Q C 2.130 177.868 176.000 -0.437 0.000 0.970 346 Q CA 1.562 57.027 55.803 -0.563 0.000 0.865 346 Q CB -0.244 28.048 28.738 -0.745 0.000 0.922 346 Q HN 0.688 nan 8.270 nan 0.000 0.445 347 E N 0.274 120.259 120.200 -0.358 0.000 2.051 347 E HA -0.179 4.174 4.350 0.005 0.000 0.192 347 E C 2.063 178.606 176.600 -0.094 0.000 0.991 347 E CA 0.800 57.060 56.400 -0.232 0.000 0.799 347 E CB 0.136 29.740 29.700 -0.160 0.000 0.748 347 E HN 0.262 nan 8.360 nan 0.000 0.449 348 Q N 0.001 119.731 119.800 -0.117 0.000 2.119 348 Q HA -0.064 4.279 4.340 0.005 0.000 0.201 348 Q C 2.197 177.960 176.000 -0.395 0.000 0.972 348 Q CA 1.225 56.992 55.803 -0.059 0.000 0.847 348 Q CB -0.349 28.438 28.738 0.082 0.000 0.903 348 Q HN 0.252 nan 8.270 nan 0.000 0.433 349 A N 0.119 122.556 122.820 -0.638 0.000 1.908 349 A HA -0.201 4.122 4.320 0.005 0.000 0.218 349 A C 1.884 179.064 177.584 -0.673 0.000 1.181 349 A CA 1.463 52.787 52.037 -1.189 0.000 0.627 349 A CB -1.097 17.463 19.000 -0.733 0.000 0.818 349 A HN 0.543 nan 8.150 nan 0.000 0.445 350 W N 0.729 121.726 121.300 -0.505 0.000 2.338 350 W HA -0.168 4.495 4.660 0.004 0.000 0.304 350 W C 1.763 178.167 176.519 -0.191 0.000 1.212 350 W CA 1.923 59.098 57.345 -0.283 0.000 1.264 350 W CB -0.423 28.898 29.460 -0.232 0.000 1.142 350 W HN 0.268 nan 8.180 nan 0.000 0.512 351 L N -0.002 121.090 121.223 -0.218 0.000 2.017 351 L HA -0.210 4.132 4.340 0.005 0.000 0.208 351 L C 2.617 179.310 176.870 -0.295 0.000 1.073 351 L CA 2.001 56.658 54.840 -0.306 0.000 0.745 351 L CB -1.417 40.594 42.059 -0.079 0.000 0.894 351 L HN 0.150 nan 8.230 nan 0.000 0.432 352 F N -2.429 117.375 119.950 -0.244 0.000 2.293 352 F HA -0.062 4.468 4.527 0.004 0.000 0.297 352 F C 2.183 177.716 175.800 -0.445 0.000 1.089 352 F CA 0.382 58.129 58.000 -0.421 0.000 1.377 352 F CB -1.273 37.408 39.000 -0.532 0.000 1.051 352 F HN -0.127 nan 8.300 nan 0.000 0.511 353 Y N 1.528 121.650 120.300 -0.297 0.000 2.293 353 Y HA -0.124 4.429 4.550 0.004 0.000 0.291 353 Y C 2.650 178.441 175.900 -0.181 0.000 1.137 353 Y CA 1.910 59.916 58.100 -0.157 0.000 1.202 353 Y CB -0.895 37.495 38.460 -0.117 0.000 0.990 353 Y HN 0.107 nan 8.280 nan 0.000 0.537 354 T N -0.227 114.201 114.554 -0.209 0.000 2.652 354 T HA -0.275 4.078 4.350 0.005 0.000 0.267 354 T C 2.210 176.797 174.700 -0.189 0.000 1.039 354 T CA 1.526 63.459 62.100 -0.278 0.000 1.153 354 T CB -0.631 67.881 68.868 -0.592 0.000 0.863 354 T HN 0.450 nan 8.240 nan 0.000 0.428 355 A N 1.213 123.894 122.820 -0.230 0.000 1.902 355 A HA -0.008 4.314 4.320 0.005 0.000 0.217 355 A C 2.245 179.717 177.584 -0.186 0.000 1.181 355 A CA 1.360 53.270 52.037 -0.213 0.000 0.623 355 A CB -0.873 17.966 19.000 -0.269 0.000 0.818 355 A HN 0.409 nan 8.150 nan 0.000 0.443 356 L N 0.278 121.371 121.223 -0.215 0.000 2.013 356 L HA -0.213 4.130 4.340 0.005 0.000 0.212 356 L C 2.076 178.957 176.870 0.018 0.000 1.073 356 L CA 2.665 57.417 54.840 -0.147 0.000 0.753 356 L CB -0.728 41.208 42.059 -0.205 0.000 0.890 356 L HN 0.545 nan 8.230 nan 0.000 0.432 357 E N -1.319 118.919 120.200 0.063 0.000 2.216 357 E HA -0.187 4.166 4.350 0.005 0.000 0.192 357 E C 2.129 178.771 176.600 0.070 0.000 0.988 357 E CA 0.796 57.275 56.400 0.130 0.000 0.834 357 E CB -0.071 29.729 29.700 0.168 0.000 0.772 357 E HN 0.658 nan 8.360 nan 0.000 0.479 358 Q N 0.252 120.059 119.800 0.011 0.000 2.124 358 Q HA -0.128 4.215 4.340 0.005 0.000 0.202 358 Q C 2.204 178.212 176.000 0.013 0.000 0.977 358 Q CA 1.301 57.104 55.803 -0.001 0.000 0.850 358 Q CB -0.094 28.621 28.738 -0.038 0.000 0.901 358 Q HN 0.229 nan 8.270 nan 0.000 0.429 359 A N 0.279 123.104 122.820 0.007 0.000 1.897 359 A HA -0.099 4.224 4.320 0.005 0.000 0.215 359 A C 2.323 179.958 177.584 0.085 0.000 1.181 359 A CA 1.004 53.056 52.037 0.025 0.000 0.620 359 A CB -0.565 18.431 19.000 -0.006 0.000 0.821 359 A HN 0.191 nan 8.150 nan 0.000 0.443 360 V N 0.837 120.831 119.914 0.133 0.000 2.332 360 V HA -0.270 3.853 4.120 0.005 0.000 0.248 360 V C 2.180 178.353 176.094 0.131 0.000 1.055 360 V CA 2.371 64.785 62.300 0.189 0.000 1.038 360 V CB -0.840 31.147 31.823 0.273 0.000 0.651 360 V HN 0.489 nan 8.190 nan 0.000 0.450 361 D N 0.357 120.817 120.400 0.100 0.000 2.117 361 D HA -0.130 4.513 4.640 0.005 0.000 0.197 361 D C 2.232 178.570 176.300 0.063 0.000 0.987 361 D CA 1.694 55.739 54.000 0.075 0.000 0.829 361 D CB -0.372 40.462 40.800 0.057 0.000 0.961 361 D HN 0.446 nan 8.370 nan 0.000 0.460 362 A N 0.495 123.349 122.820 0.056 0.000 1.902 362 A HA -0.132 4.191 4.320 0.005 0.000 0.217 362 A C 2.532 180.153 177.584 0.062 0.000 1.181 362 A CA 1.272 53.337 52.037 0.046 0.000 0.623 362 A CB -0.710 18.308 19.000 0.030 0.000 0.818 362 A HN 0.155 nan 8.150 nan 0.000 0.443 363 V N -0.109 119.856 119.914 0.085 0.000 2.379 363 V HA -0.202 3.920 4.120 0.005 0.000 0.245 363 V C 2.620 178.794 176.094 0.133 0.000 1.044 363 V CA 2.063 64.433 62.300 0.115 0.000 1.036 363 V CB -0.782 31.130 31.823 0.149 0.000 0.664 363 V HN 0.634 nan 8.190 nan 0.000 0.453 364 R N 0.418 120.983 120.500 0.108 0.000 2.091 364 R HA -0.183 4.160 4.340 0.005 0.000 0.238 364 R C 2.227 178.567 176.300 0.067 0.000 1.136 364 R CA 1.760 57.908 56.100 0.081 0.000 0.959 364 R CB -0.423 29.917 30.300 0.067 0.000 0.856 364 R HN 0.489 nan 8.270 nan 0.000 0.437 365 A N 0.301 123.158 122.820 0.061 0.000 2.067 365 A HA -0.128 4.194 4.320 0.005 0.000 0.219 365 A C 2.023 179.638 177.584 0.051 0.000 1.158 365 A CA 1.650 53.716 52.037 0.048 0.000 0.661 365 A CB -0.417 18.607 19.000 0.040 0.000 0.801 365 A HN 0.589 nan 8.150 nan 0.000 0.452 366 S N -1.889 113.852 115.700 0.068 0.000 2.522 366 S HA 0.328 4.801 4.470 0.005 0.000 0.227 366 S C 1.483 176.139 174.600 0.093 0.000 0.986 366 S CA 1.177 59.422 58.200 0.075 0.000 0.929 366 S CB -0.339 62.909 63.200 0.080 0.000 0.769 366 S HN 1.893 nan 8.310 nan 0.000 0.529 367 G N 0.312 109.167 108.800 0.092 0.000 2.157 367 G HA2 -0.256 3.707 3.960 0.005 0.000 0.239 367 G HA3 -0.256 3.707 3.960 0.005 0.000 0.239 367 G C -0.199 174.757 174.900 0.093 0.000 0.982 367 G CA 0.055 45.197 45.100 0.071 0.000 0.650 367 G HN 0.615 nan 8.290 nan 0.000 0.527 368 F N 1.501 121.449 119.950 -0.003 0.000 2.420 368 F HA 0.544 5.074 4.527 0.006 0.000 0.352 368 F C 1.114 176.899 175.800 -0.025 0.000 1.108 368 F CA 0.271 58.266 58.000 -0.008 0.000 1.162 368 F CB 1.135 40.139 39.000 0.007 0.000 1.118 368 F HN 1.357 nan 8.300 nan 0.000 0.510 369 A N 4.054 126.436 122.820 -0.731 0.000 2.783 369 A HA -0.293 4.030 4.320 0.005 0.000 0.292 369 A C 1.674 179.113 177.584 -0.241 0.000 1.495 369 A CA 1.368 53.107 52.037 -0.497 0.000 0.787 369 A CB -2.410 16.338 19.000 -0.420 0.000 1.017 369 A HN 0.927 nan 8.150 nan 0.000 0.516 370 E N 0.079 120.178 120.200 -0.169 0.000 2.085 370 E HA -0.234 4.119 4.350 0.005 0.000 0.194 370 E C 2.366 178.906 176.600 -0.101 0.000 0.994 370 E CA 1.674 58.019 56.400 -0.091 0.000 0.801 370 E CB -0.168 29.498 29.700 -0.056 0.000 0.743 370 E HN 1.208 nan 8.360 nan 0.000 0.453 371 S N 0.720 116.341 115.700 -0.131 0.000 2.423 371 S HA -0.141 4.332 4.470 0.005 0.000 0.231 371 S C 2.006 176.516 174.600 -0.150 0.000 1.014 371 S CA 0.646 58.773 58.200 -0.121 0.000 0.965 371 S CB -0.191 62.930 63.200 -0.131 0.000 0.785 371 S HN 0.170 nan 8.310 nan 0.000 0.495 372 L N 0.960 122.049 121.223 -0.224 0.000 2.156 372 L HA 0.330 4.672 4.340 0.005 0.000 0.208 372 L C 1.091 177.818 176.870 -0.238 0.000 1.095 372 L CA 1.239 55.893 54.840 -0.311 0.000 0.770 372 L CB -0.350 41.443 42.059 -0.443 0.000 0.914 372 L HN 0.345 nan 8.230 nan 0.000 0.439 373 L N 1.175 122.283 121.223 -0.192 0.000 2.672 373 L HA 0.109 4.451 4.340 0.005 0.000 0.238 373 L C -0.214 176.685 176.870 0.049 0.000 1.392 373 L CA -0.377 54.412 54.840 -0.086 0.000 1.238 373 L CB -1.052 40.984 42.059 -0.038 0.000 1.548 373 L HN 0.131 nan 8.230 nan 0.000 0.423 374 D N 2.915 123.373 120.400 0.096 0.000 2.382 374 D HA 0.048 4.691 4.640 0.005 0.000 0.259 374 D C -1.188 175.166 176.300 0.090 0.000 1.224 374 D CA -1.835 52.233 54.000 0.113 0.000 0.894 374 D CB 1.434 42.359 40.800 0.209 0.000 1.127 374 D HN 0.098 nan 8.370 nan 0.000 0.487 375 P HA -0.069 nan 4.420 nan 0.000 0.225 375 P C 0.886 178.219 177.300 0.056 0.000 1.148 375 P CA 0.539 63.676 63.100 0.062 0.000 0.779 375 P CB 0.111 31.846 31.700 0.059 0.000 0.780 376 A N 0.009 122.866 122.820 0.062 0.000 2.121 376 A HA -0.082 4.241 4.320 0.005 0.000 0.218 376 A C 2.158 179.788 177.584 0.077 0.000 1.154 376 A CA 0.879 52.951 52.037 0.059 0.000 0.679 376 A CB -1.425 17.606 19.000 0.051 0.000 0.795 376 A HN 0.175 nan 8.150 nan 0.000 0.458 377 L N -0.292 120.953 121.223 0.037 0.000 2.376 377 L HA -0.073 4.270 4.340 0.005 0.000 0.219 377 L C 0.307 177.231 176.870 0.091 0.000 1.133 377 L CA -0.034 54.828 54.840 0.036 0.000 0.816 377 L CB -0.761 41.087 42.059 -0.352 0.000 0.933 377 L HN 0.396 nan 8.230 nan 0.000 0.449 378 N N 0.810 119.549 118.700 0.066 0.000 2.357 378 N HA -0.063 4.679 4.740 0.005 0.000 0.257 378 N C 0.749 176.328 175.510 0.115 0.000 1.250 378 N CA -0.174 52.961 53.050 0.143 0.000 0.862 378 N CB 0.552 39.107 38.487 0.113 0.000 1.066 378 N HN 0.137 nan 8.380 nan 0.000 0.468 379 R N 1.950 122.541 120.500 0.151 0.000 2.307 379 R HA 0.115 4.458 4.340 0.005 0.000 0.200 379 R C 1.539 177.861 176.300 0.037 0.000 0.893 379 R CA 0.141 56.224 56.100 -0.028 0.000 1.042 379 R CB -0.393 29.719 30.300 -0.312 0.000 1.059 379 R HN 0.590 nan 8.270 nan 0.000 0.530 380 A N 1.690 124.587 122.820 0.128 0.000 1.873 380 A HA -0.130 4.193 4.320 0.005 0.000 0.215 380 A C 1.836 179.593 177.584 0.288 0.000 1.186 380 A CA 1.176 53.327 52.037 0.189 0.000 0.616 380 A CB -0.131 18.932 19.000 0.105 0.000 0.823 380 A HN 0.066 nan 8.150 nan 0.000 0.442 381 E N -0.053 120.266 120.200 0.198 0.000 2.106 381 E HA -0.098 4.255 4.350 0.005 0.000 0.192 381 E C 2.205 178.871 176.600 0.109 0.000 0.984 381 E CA 1.131 57.639 56.400 0.180 0.000 0.806 381 E CB -0.688 29.086 29.700 0.123 0.000 0.750 381 E HN 0.370 nan 8.360 nan 0.000 0.458 382 V N 1.517 121.468 119.914 0.061 0.000 2.287 382 V HA -0.254 3.869 4.120 0.005 0.000 0.248 382 V C 2.560 178.653 176.094 -0.000 0.000 1.053 382 V CA 1.454 63.760 62.300 0.010 0.000 1.027 382 V CB -0.532 31.261 31.823 -0.050 0.000 0.646 382 V HN 0.189 nan 8.190 nan 0.000 0.447 383 L N -0.045 121.189 121.223 0.018 0.000 2.042 383 L HA -0.202 4.141 4.340 0.005 0.000 0.210 383 L C 2.649 179.402 176.870 -0.194 0.000 1.076 383 L CA 1.734 56.528 54.840 -0.078 0.000 0.749 383 L CB -0.700 41.332 42.059 -0.045 0.000 0.893 383 L HN 0.370 nan 8.230 nan 0.000 0.432 384 A N -0.309 122.443 122.820 -0.114 0.000 1.969 384 A HA -0.175 4.148 4.320 0.005 0.000 0.218 384 A C 2.365 179.909 177.584 -0.068 0.000 1.169 384 A CA 1.265 53.159 52.037 -0.238 0.000 0.635 384 A CB -0.405 18.563 19.000 -0.053 0.000 0.810 384 A HN 0.329 nan 8.150 nan 0.000 0.445 385 R N -0.355 120.127 120.500 -0.029 0.000 2.092 385 R HA -0.100 4.243 4.340 0.005 0.000 0.231 385 R C 1.445 177.714 176.300 -0.052 0.000 1.119 385 R CA 1.359 57.451 56.100 -0.013 0.000 0.970 385 R CB -0.374 29.927 30.300 0.002 0.000 0.864 385 R HN 0.440 nan 8.270 nan 0.000 0.440 386 D N 0.912 121.256 120.400 -0.093 0.000 2.117 386 D HA -0.132 4.511 4.640 0.005 0.000 0.197 386 D C 1.967 178.147 176.300 -0.200 0.000 0.987 386 D CA 1.053 54.991 54.000 -0.102 0.000 0.829 386 D CB -0.141 40.603 40.800 -0.093 0.000 0.961 386 D HN 0.156 nan 8.370 nan 0.000 0.460 387 L N 0.750 121.734 121.223 -0.398 0.000 2.093 387 L HA -0.145 4.198 4.340 0.005 0.000 0.208 387 L C 1.907 178.541 176.870 -0.394 0.000 1.085 387 L CA 0.901 55.315 54.840 -0.711 0.000 0.755 387 L CB -0.221 40.844 42.059 -1.657 0.000 0.904 387 L HN -0.070 nan 8.230 nan 0.000 0.435 388 D N -0.004 120.370 120.400 -0.044 0.000 2.144 388 D HA -0.149 4.494 4.640 0.005 0.000 0.199 388 D C 2.194 178.520 176.300 0.045 0.000 0.984 388 D CA 0.989 55.084 54.000 0.158 0.000 0.834 388 D CB 0.004 40.891 40.800 0.145 0.000 0.955 388 D HN 0.169 nan 8.370 nan 0.000 0.465 389 K N 0.562 120.957 120.400 -0.009 0.000 2.062 389 K HA 0.009 4.332 4.320 0.005 0.000 0.205 389 K C 2.455 179.050 176.600 -0.009 0.000 1.051 389 K CA 0.217 56.502 56.287 -0.003 0.000 0.941 389 K CB -0.603 31.896 32.500 -0.002 0.000 0.719 389 K HN 0.235 nan 8.250 nan 0.000 0.440 390 L N 1.423 122.620 121.223 -0.043 0.000 2.046 390 L HA -0.189 4.154 4.340 0.005 0.000 0.208 390 L C 1.891 178.744 176.870 -0.028 0.000 1.077 390 L CA 1.160 55.978 54.840 -0.036 0.000 0.747 390 L CB -0.348 41.664 42.059 -0.080 0.000 0.896 390 L HN 0.206 nan 8.230 nan 0.000 0.432 391 N N -0.559 118.125 118.700 -0.028 0.000 2.405 391 N HA 0.005 4.747 4.740 0.005 0.000 0.175 391 N C 1.489 177.030 175.510 0.052 0.000 1.051 391 N CA 1.055 54.125 53.050 0.033 0.000 0.899 391 N CB 0.697 39.254 38.487 0.116 0.000 1.000 391 N HN 0.404 nan 8.380 nan 0.000 0.451 392 G N 0.745 109.573 108.800 0.046 0.000 2.162 392 G HA2 -0.252 3.711 3.960 0.005 0.000 0.260 392 G HA3 -0.252 3.711 3.960 0.005 0.000 0.260 392 G C 0.050 174.976 174.900 0.044 0.000 0.976 392 G CA 0.880 46.002 45.100 0.037 0.000 0.655 392 G HN 0.604 nan 8.290 nan 0.000 0.533 393 S N -1.693 114.053 115.700 0.077 0.000 2.588 393 S HA 0.659 5.132 4.470 0.005 0.000 0.269 393 S C 1.159 175.799 174.600 0.067 0.000 1.157 393 S CA 0.851 59.080 58.200 0.048 0.000 0.824 393 S CB 1.008 64.223 63.200 0.025 0.000 1.126 393 S HN 1.486 nan 8.310 nan 0.000 0.464 394 S N 1.137 116.798 115.700 -0.066 0.000 2.562 394 S HA -0.013 4.460 4.470 0.005 0.000 0.221 394 S C 1.348 175.616 174.600 -0.554 0.000 0.975 394 S CA 0.817 58.849 58.200 -0.280 0.000 0.918 394 S CB -0.535 62.516 63.200 -0.248 0.000 0.772 394 S HN 0.826 nan 8.310 nan 0.000 0.531 395 E N 2.030 122.062 120.200 -0.281 0.000 2.409 395 E HA -0.160 4.193 4.350 0.005 0.000 0.198 395 E C 1.810 178.278 176.600 -0.220 0.000 1.024 395 E CA 0.854 57.111 56.400 -0.238 0.000 0.861 395 E CB -0.702 28.942 29.700 -0.095 0.000 0.788 395 E HN 0.939 nan 8.360 nan 0.000 0.521 396 W N 1.791 123.031 121.300 -0.101 0.000 2.341 396 W HA -0.151 4.512 4.660 0.005 0.000 0.283 396 W C 1.294 177.744 176.519 -0.115 0.000 1.215 396 W CA 0.736 58.014 57.345 -0.112 0.000 1.211 396 W CB -0.814 28.557 29.460 -0.149 0.000 1.131 396 W HN -0.002 nan 8.180 nan 0.000 0.552 397 R N 0.776 120.733 120.500 -0.904 0.000 2.152 397 R HA -0.085 4.258 4.340 0.005 0.000 0.232 397 R C 2.321 178.489 176.300 -0.221 0.000 1.117 397 R CA 1.701 57.379 56.100 -0.703 0.000 0.981 397 R CB -0.380 29.375 30.300 -0.907 0.000 0.870 397 R HN 0.044 nan 8.270 nan 0.000 0.451 398 S N -0.202 115.392 115.700 -0.177 0.000 2.558 398 S HA 0.102 4.575 4.470 0.005 0.000 0.217 398 S C 1.310 175.900 174.600 -0.016 0.000 0.975 398 S CA 0.410 58.563 58.200 -0.078 0.000 0.912 398 S CB 0.245 63.395 63.200 -0.083 0.000 0.776 398 S HN 0.310 nan 8.310 nan 0.000 0.526 399 R N 0.011 120.526 120.500 0.024 0.000 2.257 399 R HA 0.372 4.715 4.340 0.005 0.000 0.195 399 R C 0.716 177.065 176.300 0.082 0.000 0.921 399 R CA -0.087 56.044 56.100 0.052 0.000 1.069 399 R CB 0.252 30.591 30.300 0.066 0.000 1.115 399 R HN 0.306 nan 8.270 nan 0.000 0.571 400 I N 1.835 122.485 120.570 0.133 0.000 2.692 400 I HA 0.013 4.185 4.170 0.005 0.000 0.284 400 I C -0.599 175.594 176.117 0.127 0.000 1.159 400 I CA 0.952 62.350 61.300 0.165 0.000 1.423 400 I CB 1.042 39.228 38.000 0.310 0.000 1.380 400 I HN -0.062 nan 8.210 nan 0.000 0.580 401 T N 5.698 120.310 114.554 0.097 0.000 2.923 401 T HA 0.580 4.933 4.350 0.005 0.000 0.311 401 T C -0.710 174.028 174.700 0.064 0.000 1.183 401 T CA -0.331 61.814 62.100 0.076 0.000 1.020 401 T CB 1.206 70.104 68.868 0.050 0.000 1.165 401 T HN 0.797 nan 8.240 nan 0.000 0.482 402 A N 3.229 126.081 122.820 0.054 0.000 2.548 402 A HA 0.497 4.819 4.320 0.005 0.000 0.247 402 A C 0.985 178.591 177.584 0.037 0.000 1.067 402 A CA 0.277 52.342 52.037 0.047 0.000 0.757 402 A CB -0.459 18.559 19.000 0.029 0.000 0.996 402 A HN 1.247 nan 8.150 nan 0.000 0.504 403 S N 3.065 118.787 115.700 0.037 0.000 2.580 403 S HA 0.210 4.683 4.470 0.005 0.000 0.266 403 S C -1.677 172.938 174.600 0.025 0.000 1.354 403 S CA -0.351 57.862 58.200 0.023 0.000 1.008 403 S CB 0.116 63.322 63.200 0.010 0.000 0.898 403 S HN 0.473 nan 8.310 nan 0.000 0.555 404 P HA -0.105 nan 4.420 nan 0.000 0.216 404 P C 1.627 178.950 177.300 0.037 0.000 1.153 404 P CA 2.115 65.230 63.100 0.025 0.000 0.858 404 P CB -0.306 31.408 31.700 0.022 0.000 0.789 405 A N -0.826 122.015 122.820 0.036 0.000 1.933 405 A HA -0.156 4.167 4.320 0.005 0.000 0.218 405 A C 2.315 179.931 177.584 0.055 0.000 1.175 405 A CA 1.821 53.889 52.037 0.053 0.000 0.628 405 A CB -1.654 17.357 19.000 0.018 0.000 0.814 405 A HN 0.060 nan 8.150 nan 0.000 0.444 406 V N 0.144 120.089 119.914 0.052 0.000 2.548 406 V HA -0.212 3.911 4.120 0.005 0.000 0.249 406 V C 2.361 178.464 176.094 0.014 0.000 1.055 406 V CA 1.607 63.950 62.300 0.073 0.000 1.065 406 V CB -0.658 31.248 31.823 0.139 0.000 0.681 406 V HN 0.563 nan 8.190 nan 0.000 0.462 407 I N 0.354 120.931 120.570 0.011 0.000 2.151 407 I HA -0.292 3.880 4.170 0.005 0.000 0.243 407 I C 2.273 178.372 176.117 -0.029 0.000 1.080 407 I CA 1.850 63.144 61.300 -0.011 0.000 1.339 407 I CB -0.456 37.547 38.000 0.005 0.000 1.039 407 I HN 0.328 nan 8.210 nan 0.000 0.409 408 D N -0.367 120.036 120.400 0.005 0.000 2.149 408 D HA -0.189 4.454 4.640 0.005 0.000 0.201 408 D C 1.946 178.136 176.300 -0.184 0.000 0.972 408 D CA 1.176 55.194 54.000 0.029 0.000 0.835 408 D CB -0.310 40.607 40.800 0.195 0.000 0.966 408 D HN 0.440 nan 8.370 nan 0.000 0.476 409 Y N 1.092 121.064 120.300 -0.547 0.000 2.133 409 Y HA -0.230 4.323 4.550 0.004 0.000 0.287 409 Y C 2.316 177.829 175.900 -0.645 0.000 1.134 409 Y CA 0.651 58.121 58.100 -1.050 0.000 1.133 409 Y CB 0.098 38.074 38.460 -0.806 0.000 0.987 409 Y HN -0.228 nan 8.280 nan 0.000 0.502 410 V N 1.206 120.918 119.914 -0.335 0.000 2.332 410 V HA -0.358 3.765 4.120 0.005 0.000 0.248 410 V C 1.874 177.822 176.094 -0.244 0.000 1.055 410 V CA 2.004 64.112 62.300 -0.321 0.000 1.038 410 V CB -0.754 30.950 31.823 -0.198 0.000 0.651 410 V HN 0.501 nan 8.190 nan 0.000 0.450 411 N N 0.324 118.920 118.700 -0.172 0.000 2.061 411 N HA -0.216 4.527 4.740 0.005 0.000 0.193 411 N C 1.984 177.423 175.510 -0.119 0.000 1.030 411 N CA 1.690 54.674 53.050 -0.110 0.000 0.856 411 N CB -0.483 37.972 38.487 -0.052 0.000 1.023 411 N HN 0.360 nan 8.380 nan 0.000 0.424 412 R N 1.210 121.610 120.500 -0.167 0.000 2.075 412 R HA 0.101 4.443 4.340 0.005 0.000 0.232 412 R C 2.148 178.338 176.300 -0.182 0.000 1.126 412 R CA 0.976 57.007 56.100 -0.116 0.000 0.963 412 R CB -0.792 29.455 30.300 -0.088 0.000 0.858 412 R HN 0.236 nan 8.270 nan 0.000 0.435 413 L N 0.300 121.326 121.223 -0.330 0.000 2.083 413 L HA -0.105 4.238 4.340 0.005 0.000 0.209 413 L C 2.208 178.962 176.870 -0.193 0.000 1.083 413 L CA 1.656 56.294 54.840 -0.338 0.000 0.752 413 L CB -0.431 41.337 42.059 -0.484 0.000 0.899 413 L HN 0.302 nan 8.230 nan 0.000 0.433 414 E N -0.199 119.903 120.200 -0.164 0.000 2.150 414 E HA -0.247 4.106 4.350 0.005 0.000 0.193 414 E C 1.990 178.551 176.600 -0.065 0.000 0.985 414 E CA 0.888 57.225 56.400 -0.105 0.000 0.814 414 E CB 0.017 29.659 29.700 -0.097 0.000 0.752 414 E HN 0.487 nan 8.360 nan 0.000 0.466 415 E N 1.076 121.243 120.200 -0.055 0.000 2.072 415 E HA -0.167 4.185 4.350 0.005 0.000 0.191 415 E C 2.072 178.668 176.600 -0.007 0.000 0.985 415 E CA 0.655 57.043 56.400 -0.019 0.000 0.801 415 E CB 0.033 29.734 29.700 0.001 0.000 0.750 415 E HN 0.205 nan 8.360 nan 0.000 0.452 416 I N 0.730 121.291 120.570 -0.014 0.000 2.226 416 I HA -0.283 3.890 4.170 0.005 0.000 0.245 416 I C 2.860 178.979 176.117 0.003 0.000 1.100 416 I CA 1.052 62.359 61.300 0.012 0.000 1.374 416 I CB -0.329 37.678 38.000 0.012 0.000 1.057 416 I HN 0.140 nan 8.210 nan 0.000 0.413 417 R N 1.025 121.514 120.500 -0.018 0.000 2.080 417 R HA -0.216 4.126 4.340 0.005 0.000 0.236 417 R C 1.859 178.154 176.300 -0.008 0.000 1.137 417 R CA 2.280 58.373 56.100 -0.012 0.000 0.943 417 R CB -0.229 30.053 30.300 -0.030 0.000 0.846 417 R HN 0.295 nan 8.270 nan 0.000 0.431 418 D N 0.160 120.552 120.400 -0.014 0.000 2.144 418 D HA -0.103 4.540 4.640 0.005 0.000 0.200 418 D C 1.295 177.591 176.300 -0.007 0.000 0.978 418 D CA 0.990 54.984 54.000 -0.011 0.000 0.833 418 D CB -0.338 40.454 40.800 -0.013 0.000 0.961 418 D HN 0.265 nan 8.370 nan 0.000 0.470 419 N N 0.121 118.819 118.700 -0.004 0.000 2.467 419 N HA -0.032 4.710 4.740 0.005 0.000 0.184 419 N C 0.132 175.635 175.510 -0.011 0.000 1.106 419 N CA 0.110 53.157 53.050 -0.005 0.000 0.892 419 N CB 0.507 38.996 38.487 0.004 0.000 0.969 419 N HN -0.127 nan 8.380 nan 0.000 0.454 420 V N 1.346 121.256 119.914 -0.007 0.000 5.830 420 V HA -0.233 3.890 4.120 0.005 0.000 0.274 420 V C -0.091 175.976 176.094 -0.045 0.000 0.632 420 V CA 0.517 62.809 62.300 -0.013 0.000 0.594 420 V CB -1.736 30.082 31.823 -0.009 0.000 0.249 420 V HN 0.324 nan 8.190 nan 0.000 0.697 421 D N 1.560 121.947 120.400 -0.021 0.000 2.468 421 D HA 0.465 5.108 4.640 0.005 0.000 0.218 421 D C 1.345 177.594 176.300 -0.085 0.000 1.155 421 D CA 0.619 54.601 54.000 -0.030 0.000 0.924 421 D CB 1.113 41.958 40.800 0.075 0.000 1.029 421 D HN 0.369 nan 8.370 nan 0.000 0.515 422 G N 4.242 112.848 108.800 -0.324 0.000 2.459 422 G HA2 -0.194 3.769 3.960 0.005 0.000 0.217 422 G HA3 -0.194 3.769 3.960 0.005 0.000 0.217 422 G C -0.780 173.952 174.900 -0.281 0.000 1.183 422 G CA 0.374 45.148 45.100 -0.542 0.000 0.776 422 G HN 0.433 nan 8.290 nan 0.000 0.552 423 P HA -0.077 nan 4.420 nan 0.000 0.215 423 P C 2.256 179.596 177.300 0.067 0.000 1.157 423 P CA 2.138 65.263 63.100 0.043 0.000 0.868 423 P CB -0.206 31.543 31.700 0.081 0.000 0.788 424 A N 0.077 122.915 122.820 0.031 0.000 1.908 424 A HA -0.196 4.127 4.320 0.005 0.000 0.218 424 A C 2.175 179.876 177.584 0.195 0.000 1.181 424 A CA 1.455 53.505 52.037 0.021 0.000 0.627 424 A CB -1.769 17.262 19.000 0.051 0.000 0.818 424 A HN 0.153 nan 8.150 nan 0.000 0.445 425 L N 0.252 121.597 121.223 0.204 0.000 2.042 425 L HA -0.125 4.218 4.340 0.005 0.000 0.210 425 L C 2.384 179.452 176.870 0.331 0.000 1.076 425 L CA 2.105 57.110 54.840 0.274 0.000 0.749 425 L CB -0.861 41.324 42.059 0.210 0.000 0.893 425 L HN 0.265 nan 8.230 nan 0.000 0.432 426 V N 0.541 120.628 119.914 0.289 0.000 2.407 426 V HA -0.240 3.882 4.120 0.005 0.000 0.248 426 V C 2.984 179.263 176.094 0.309 0.000 1.055 426 V CA 1.405 63.885 62.300 0.300 0.000 1.049 426 V CB -1.033 30.943 31.823 0.255 0.000 0.662 426 V HN 0.581 nan 8.190 nan 0.000 0.455 427 A N -0.790 122.143 122.820 0.188 0.000 1.865 427 A HA -0.262 4.061 4.320 0.005 0.000 0.217 427 A C 2.125 179.770 177.584 0.101 0.000 1.191 427 A CA 1.912 54.012 52.037 0.104 0.000 0.623 427 A CB -0.832 18.127 19.000 -0.070 0.000 0.826 427 A HN 0.653 nan 8.150 nan 0.000 0.444 428 H N -1.613 117.590 119.070 0.222 0.000 2.352 428 H HA -0.155 4.404 4.556 0.005 0.000 0.299 428 H C 2.118 177.556 175.328 0.183 0.000 1.097 428 H CA 1.719 57.867 56.048 0.167 0.000 1.311 428 H CB -0.455 29.381 29.762 0.124 0.000 1.377 428 H HN 0.679 nan 8.280 nan 0.000 0.504 429 H N 0.407 119.688 119.070 0.352 0.000 2.290 429 H HA -0.191 4.368 4.556 0.004 0.000 0.298 429 H C 2.270 177.896 175.328 0.497 0.000 1.087 429 H CA 1.931 58.279 56.048 0.500 0.000 1.291 429 H CB -0.435 29.627 29.762 0.501 0.000 1.369 429 H HN 0.360 nan 8.280 nan 0.000 0.492 430 Y N 1.151 121.759 120.300 0.514 0.000 2.097 430 Y HA -0.234 4.318 4.550 0.003 0.000 0.282 430 Y C 2.616 178.621 175.900 0.174 0.000 1.152 430 Y CA 2.033 60.369 58.100 0.392 0.000 1.136 430 Y CB -0.646 38.022 38.460 0.347 0.000 0.975 430 Y HN -0.022 nan 8.280 nan 0.000 0.498 431 V N 1.416 121.309 119.914 -0.035 0.000 2.343 431 V HA -0.265 3.858 4.120 0.005 0.000 0.247 431 V C 2.490 178.415 176.094 -0.280 0.000 1.051 431 V CA 2.209 64.334 62.300 -0.292 0.000 1.036 431 V CB -0.567 31.048 31.823 -0.347 0.000 0.654 431 V HN 0.383 nan 8.190 nan 0.000 0.451 432 R N -0.936 119.437 120.500 -0.212 0.000 2.055 432 R HA -0.041 4.302 4.340 0.005 0.000 0.226 432 R C 2.274 178.443 176.300 -0.218 0.000 1.135 432 R CA 1.565 57.515 56.100 -0.249 0.000 0.959 432 R CB -0.697 29.295 30.300 -0.513 0.000 0.854 432 R HN 0.545 nan 8.270 nan 0.000 0.431 433 Y N 0.569 120.852 120.300 -0.028 0.000 2.269 433 Y HA -0.047 4.506 4.550 0.004 0.000 0.294 433 Y C 2.233 177.987 175.900 -0.243 0.000 1.120 433 Y CA 0.297 58.340 58.100 -0.096 0.000 1.159 433 Y CB -0.580 37.770 38.460 -0.184 0.000 1.024 433 Y HN -0.077 nan 8.280 nan 0.000 0.532 434 L N 0.251 121.332 121.223 -0.236 0.000 2.141 434 L HA -0.008 4.334 4.340 0.005 0.000 0.209 434 L C 2.350 179.106 176.870 -0.189 0.000 1.094 434 L CA 1.804 56.430 54.840 -0.356 0.000 0.763 434 L CB -1.120 40.662 42.059 -0.461 0.000 0.908 434 L HN 0.238 nan 8.230 nan 0.000 0.437 435 G N -0.900 107.813 108.800 -0.145 0.000 2.491 435 G HA2 -0.327 3.636 3.960 0.005 0.000 0.218 435 G HA3 -0.327 3.636 3.960 0.005 0.000 0.218 435 G C 1.597 176.567 174.900 0.116 0.000 1.180 435 G CA 0.871 45.984 45.100 0.023 0.000 0.774 435 G HN 0.579 nan 8.290 nan 0.000 0.562 436 A N 0.238 123.139 122.820 0.135 0.000 1.969 436 A HA 0.182 4.505 4.320 0.005 0.000 0.218 436 A C 2.418 180.115 177.584 0.189 0.000 1.169 436 A CA 1.147 53.311 52.037 0.213 0.000 0.635 436 A CB -0.322 18.794 19.000 0.193 0.000 0.810 436 A HN 0.359 nan 8.150 nan 0.000 0.445 437 L N -0.699 120.510 121.223 -0.023 0.000 2.201 437 L HA -0.105 4.238 4.340 0.005 0.000 0.212 437 L C 2.669 179.527 176.870 -0.020 0.000 1.105 437 L CA 1.117 55.861 54.840 -0.160 0.000 0.775 437 L CB -0.203 41.649 42.059 -0.345 0.000 0.913 437 L HN 0.315 nan 8.230 nan 0.000 0.440 438 S N -0.466 115.248 115.700 0.023 0.000 2.355 438 S HA 0.021 4.494 4.470 0.005 0.000 0.216 438 S C 1.773 176.432 174.600 0.098 0.000 1.037 438 S CA 1.085 59.316 58.200 0.051 0.000 0.955 438 S CB -0.098 63.129 63.200 0.044 0.000 0.877 438 S HN 0.502 nan 8.310 nan 0.000 0.488 439 G N 0.222 109.114 108.800 0.153 0.000 3.126 439 G HA2 0.315 4.277 3.960 0.005 0.000 0.224 439 G HA3 0.315 4.277 3.960 0.005 0.000 0.224 439 G C 1.193 176.205 174.900 0.186 0.000 1.142 439 G CA 0.528 45.730 45.100 0.171 0.000 0.759 439 G HN 0.509 nan 8.290 nan 0.000 0.550 440 G N 0.871 109.820 108.800 0.249 0.000 2.459 440 G HA2 -0.272 3.691 3.960 0.005 0.000 0.217 440 G HA3 -0.272 3.691 3.960 0.005 0.000 0.217 440 G C 1.574 176.577 174.900 0.172 0.000 1.183 440 G CA 1.201 46.525 45.100 0.374 0.000 0.776 440 G HN 0.463 nan 8.290 nan 0.000 0.552 441 Q N -0.639 119.240 119.800 0.132 0.000 2.152 441 Q HA -0.088 4.255 4.340 0.005 0.000 0.206 441 Q C 2.590 178.577 176.000 -0.021 0.000 0.985 441 Q CA 1.660 57.499 55.803 0.060 0.000 0.863 441 Q CB -0.293 28.482 28.738 0.061 0.000 0.904 441 Q HN 0.324 nan 8.270 nan 0.000 0.422 442 V N -0.343 119.566 119.914 -0.008 0.000 2.535 442 V HA -0.146 3.976 4.120 0.005 0.000 0.246 442 V C 1.820 177.856 176.094 -0.096 0.000 1.045 442 V CA 1.120 63.400 62.300 -0.033 0.000 1.058 442 V CB -0.133 31.696 31.823 0.011 0.000 0.689 442 V HN 0.396 nan 8.190 nan 0.000 0.461 443 I N 0.213 120.702 120.570 -0.135 0.000 2.252 443 I HA -0.188 3.985 4.170 0.005 0.000 0.245 443 I C 2.672 178.514 176.117 -0.458 0.000 1.102 443 I CA 1.381 62.537 61.300 -0.241 0.000 1.385 443 I CB -0.636 37.255 38.000 -0.182 0.000 1.064 443 I HN 0.336 nan 8.210 nan 0.000 0.414 444 A N 0.824 123.254 122.820 -0.649 0.000 1.883 444 A HA -0.256 4.067 4.320 0.005 0.000 0.217 444 A C 2.415 179.835 177.584 -0.273 0.000 1.186 444 A CA 1.756 53.484 52.037 -0.515 0.000 0.624 444 A CB -0.667 18.165 19.000 -0.280 0.000 0.822 444 A HN 0.288 nan 8.150 nan 0.000 0.444 445 R N -1.264 119.119 120.500 -0.196 0.000 2.091 445 R HA -0.103 4.240 4.340 0.005 0.000 0.238 445 R C 2.290 178.472 176.300 -0.197 0.000 1.136 445 R CA 1.936 57.943 56.100 -0.155 0.000 0.959 445 R CB -0.332 29.902 30.300 -0.110 0.000 0.856 445 R HN 0.612 nan 8.270 nan 0.000 0.437 446 M N -0.537 118.945 119.600 -0.196 0.000 2.159 446 M HA -0.181 4.301 4.480 0.005 0.000 0.263 446 M C 2.037 178.196 176.300 -0.235 0.000 1.063 446 M CA 1.359 56.543 55.300 -0.192 0.000 1.110 446 M CB -0.077 32.476 32.600 -0.078 0.000 1.374 446 M HN 0.114 nan 8.290 nan 0.000 0.411 447 M N -0.235 119.208 119.600 -0.262 0.000 2.229 447 M HA -0.150 4.333 4.480 0.005 0.000 0.264 447 M C 1.988 178.166 176.300 -0.204 0.000 1.063 447 M CA 1.652 56.791 55.300 -0.270 0.000 1.114 447 M CB -1.251 30.999 32.600 -0.584 0.000 1.387 447 M HN 0.372 nan 8.290 nan 0.000 0.420 448 Q N -0.217 119.462 119.800 -0.202 0.000 2.079 448 Q HA -0.122 4.221 4.340 0.005 0.000 0.200 448 Q C 2.278 178.178 176.000 -0.168 0.000 0.974 448 Q CA 1.271 56.988 55.803 -0.145 0.000 0.840 448 Q CB -0.065 28.598 28.738 -0.125 0.000 0.898 448 Q HN 0.511 nan 8.270 nan 0.000 0.430 449 R N -0.435 119.913 120.500 -0.253 0.000 2.061 449 R HA -0.094 4.248 4.340 0.005 0.000 0.230 449 R C 2.243 178.318 176.300 -0.376 0.000 1.140 449 R CA 1.260 57.161 56.100 -0.331 0.000 0.940 449 R CB -0.212 29.801 30.300 -0.477 0.000 0.839 449 R HN 0.342 nan 8.270 nan 0.000 0.429 450 H N -1.273 117.551 119.070 -0.410 0.000 2.403 450 H HA -0.034 4.525 4.556 0.004 0.000 0.298 450 H C 1.086 176.109 175.328 -0.508 0.000 1.059 450 H CA 1.310 56.978 56.048 -0.633 0.000 1.363 450 H CB 0.210 29.260 29.762 -1.187 0.000 1.410 450 H HN 0.357 nan 8.280 nan 0.000 0.528 451 Y N -1.475 118.833 120.300 0.013 0.000 2.500 451 Y HA 0.284 4.837 4.550 0.005 0.000 0.246 451 Y C 1.684 177.563 175.900 -0.035 0.000 1.146 451 Y CA 0.048 58.139 58.100 -0.015 0.000 1.230 451 Y CB 1.237 39.676 38.460 -0.036 0.000 1.214 451 Y HN 0.209 nan 8.280 nan 0.000 0.526 452 G N 1.028 109.857 108.800 0.047 0.000 2.148 452 G HA2 -0.295 3.668 3.960 0.005 0.000 0.254 452 G HA3 -0.295 3.668 3.960 0.005 0.000 0.254 452 G C 0.042 174.951 174.900 0.015 0.000 0.981 452 G CA 0.161 45.271 45.100 0.017 0.000 0.670 452 G HN 0.112 nan 8.290 nan 0.000 0.528 453 V N 1.498 121.421 119.914 0.014 0.000 2.599 453 V HA 0.171 4.294 4.120 0.005 0.000 0.300 453 V C 1.055 177.145 176.094 -0.007 0.000 1.034 453 V CA -0.027 62.277 62.300 0.007 0.000 1.115 453 V CB 1.283 33.085 31.823 -0.035 0.000 0.934 453 V HN 0.435 nan 8.190 nan 0.000 0.485 454 D N 5.979 126.385 120.400 0.011 0.000 2.372 454 D HA 0.129 4.771 4.640 0.005 0.000 0.243 454 D C -1.624 174.681 176.300 0.009 0.000 1.121 454 D CA -1.546 52.457 54.000 0.004 0.000 0.898 454 D CB 2.086 42.890 40.800 0.007 0.000 1.202 454 D HN 0.257 nan 8.370 nan 0.000 0.428 455 P HA -0.159 nan 4.420 nan 0.000 0.219 455 P C 0.935 178.236 177.300 0.001 0.000 1.146 455 P CA 1.133 64.231 63.100 -0.003 0.000 0.808 455 P CB 0.026 31.710 31.700 -0.027 0.000 0.779 456 E N -0.192 120.006 120.200 -0.003 0.000 2.333 456 E HA -0.112 4.241 4.350 0.005 0.000 0.198 456 E C 1.385 177.996 176.600 0.019 0.000 1.007 456 E CA 1.177 57.575 56.400 -0.004 0.000 0.845 456 E CB -0.647 29.050 29.700 -0.005 0.000 0.766 456 E HN 0.162 nan 8.360 nan 0.000 0.507 457 A N 0.718 123.568 122.820 0.051 0.000 2.465 457 A HA 0.339 4.662 4.320 0.005 0.000 0.255 457 A C 1.159 178.850 177.584 0.179 0.000 1.274 457 A CA -0.362 51.727 52.037 0.088 0.000 0.920 457 A CB 0.209 19.269 19.000 0.100 0.000 1.033 457 A HN 0.222 nan 8.150 nan 0.000 0.516 458 L N -1.083 120.243 121.223 0.172 0.000 3.202 458 L HA 0.250 4.593 4.340 0.005 0.000 0.278 458 L C 1.928 178.948 176.870 0.250 0.000 1.268 458 L CA 0.183 55.209 54.840 0.310 0.000 1.034 458 L CB 0.558 42.774 42.059 0.262 0.000 1.407 458 L HN 0.359 nan 8.230 nan 0.000 0.581 459 G N 0.463 109.329 108.800 0.111 0.000 2.462 459 G HA2 -0.338 3.625 3.960 0.005 0.000 0.220 459 G HA3 -0.338 3.625 3.960 0.005 0.000 0.220 459 G C 1.352 176.222 174.900 -0.050 0.000 1.121 459 G CA 0.559 45.675 45.100 0.025 0.000 0.758 459 G HN 0.410 nan 8.290 nan 0.000 0.559 460 F N 0.846 120.663 119.950 -0.222 0.000 2.154 460 F HA -0.130 4.401 4.527 0.006 0.000 0.301 460 F C 2.003 177.461 175.800 -0.572 0.000 1.087 460 F CA 1.160 58.870 58.000 -0.484 0.000 1.274 460 F CB -0.134 38.484 39.000 -0.636 0.000 1.009 460 F HN 0.253 nan 8.300 nan 0.000 0.485 461 Y N -1.709 118.481 120.300 -0.182 0.000 2.490 461 Y HA 0.044 4.596 4.550 0.004 0.000 0.281 461 Y C 0.787 176.593 175.900 -0.157 0.000 1.174 461 Y CA 0.426 58.428 58.100 -0.163 0.000 1.295 461 Y CB -0.449 38.068 38.460 0.095 0.000 1.062 461 Y HN 0.037 nan 8.280 nan 0.000 0.522 462 H N -0.502 118.412 119.070 -0.259 0.000 2.529 462 H HA 0.267 4.827 4.556 0.006 0.000 0.348 462 H C -1.766 173.330 175.328 -0.388 0.000 1.079 462 H CA -1.118 54.837 56.048 -0.156 0.000 1.198 462 H CB 0.820 30.546 29.762 -0.060 0.000 1.521 462 H HN -0.053 nan 8.280 nan 0.000 0.514 463 F N 3.485 123.096 119.950 -0.564 0.000 2.332 463 F HA 0.155 4.686 4.527 0.007 0.000 0.368 463 F C 0.905 176.445 175.800 -0.434 0.000 1.110 463 F CA -0.575 57.189 58.000 -0.393 0.000 1.087 463 F CB 0.900 39.687 39.000 -0.356 0.000 1.235 463 F HN 0.471 nan 8.300 nan 0.000 0.470 464 E N 2.335 122.499 120.200 -0.059 0.000 2.480 464 E HA 0.156 4.509 4.350 0.005 0.000 0.258 464 E C 1.144 177.760 176.600 0.026 0.000 0.984 464 E CA 0.869 57.318 56.400 0.081 0.000 0.930 464 E CB 0.585 30.361 29.700 0.126 0.000 0.936 464 E HN 0.984 nan 8.360 nan 0.000 0.466 465 G N 4.482 113.300 108.800 0.029 0.000 2.168 465 G HA2 -0.265 3.698 3.960 0.005 0.000 0.257 465 G HA3 -0.265 3.698 3.960 0.005 0.000 0.257 465 G C 0.239 175.125 174.900 -0.024 0.000 0.997 465 G CA 0.458 45.567 45.100 0.015 0.000 0.708 465 G HN 0.579 nan 8.290 nan 0.000 0.520 466 I N 0.540 121.062 120.570 -0.080 0.000 2.503 466 I HA 0.497 4.670 4.170 0.005 0.000 0.277 466 I C 1.448 177.512 176.117 -0.088 0.000 1.078 466 I CA -0.143 61.082 61.300 -0.124 0.000 1.184 466 I CB 0.894 38.687 38.000 -0.346 0.000 1.353 466 I HN 0.103 nan 8.210 nan 0.000 0.490 467 A N 5.338 128.141 122.820 -0.028 0.000 1.897 467 A HA 0.017 4.340 4.320 0.005 0.000 0.215 467 A C 1.322 178.908 177.584 0.002 0.000 1.181 467 A CA 0.990 53.023 52.037 -0.007 0.000 0.620 467 A CB -0.036 18.975 19.000 0.018 0.000 0.821 467 A HN 0.553 nan 8.150 nan 0.000 0.443 468 K N 1.150 121.562 120.400 0.021 0.000 2.222 468 K HA 0.370 4.692 4.320 0.005 0.000 0.243 468 K C 0.246 176.875 176.600 0.049 0.000 1.160 468 K CA -0.250 56.059 56.287 0.037 0.000 1.090 468 K CB 0.259 32.789 32.500 0.050 0.000 1.694 468 K HN 0.383 nan 8.250 nan 0.000 0.361 469 L N 1.119 122.352 121.223 0.016 0.000 2.081 469 L HA -0.271 4.072 4.340 0.005 0.000 0.212 469 L C 2.181 179.087 176.870 0.060 0.000 1.080 469 L CA 1.348 56.192 54.840 0.007 0.000 0.754 469 L CB -0.309 41.736 42.059 -0.022 0.000 0.893 469 L HN 0.406 nan 8.230 nan 0.000 0.433 470 K N -0.238 120.193 120.400 0.052 0.000 2.057 470 K HA -0.071 4.252 4.320 0.005 0.000 0.206 470 K C 2.132 178.773 176.600 0.068 0.000 1.050 470 K CA 1.054 57.373 56.287 0.054 0.000 0.935 470 K CB -0.445 32.079 32.500 0.039 0.000 0.715 470 K HN 0.174 nan 8.250 nan 0.000 0.439 471 V N 0.746 120.703 119.914 0.071 0.000 2.295 471 V HA -0.270 3.853 4.120 0.005 0.000 0.246 471 V C 2.231 178.374 176.094 0.082 0.000 1.049 471 V CA 1.710 64.048 62.300 0.064 0.000 1.024 471 V CB -0.664 31.195 31.823 0.060 0.000 0.648 471 V HN 0.204 nan 8.190 nan 0.000 0.447 472 Y N 1.045 121.345 120.300 0.000 0.000 2.128 472 Y HA -0.260 4.293 4.550 0.004 0.000 0.284 472 Y C 2.581 178.504 175.900 0.038 0.000 1.154 472 Y CA 1.990 60.092 58.100 0.005 0.000 1.149 472 Y CB -0.139 38.296 38.460 -0.042 0.000 0.976 472 Y HN 0.151 nan 8.280 nan 0.000 0.505 473 K N -0.250 120.272 120.400 0.203 0.000 2.103 473 K HA -0.194 4.129 4.320 0.005 0.000 0.207 473 K C 1.605 178.273 176.600 0.114 0.000 1.048 473 K CA 1.631 58.000 56.287 0.138 0.000 0.930 473 K CB -0.203 32.346 32.500 0.082 0.000 0.716 473 K HN 0.342 nan 8.250 nan 0.000 0.444 474 D N 0.806 121.247 120.400 0.069 0.000 2.117 474 D HA -0.127 4.516 4.640 0.005 0.000 0.198 474 D C 1.738 178.047 176.300 0.015 0.000 0.982 474 D CA 1.114 55.141 54.000 0.046 0.000 0.828 474 D CB -0.064 40.753 40.800 0.028 0.000 0.967 474 D HN 0.263 nan 8.370 nan 0.000 0.464 475 E N -0.528 119.649 120.200 -0.037 0.000 2.077 475 E HA -0.198 4.154 4.350 0.005 0.000 0.193 475 E C 1.940 178.471 176.600 -0.115 0.000 0.989 475 E CA 0.574 56.910 56.400 -0.106 0.000 0.800 475 E CB -0.173 29.408 29.700 -0.199 0.000 0.746 475 E HN 0.338 nan 8.360 nan 0.000 0.452 476 Y N 1.584 121.747 120.300 -0.229 0.000 2.128 476 Y HA -0.260 4.291 4.550 0.002 0.000 0.284 476 Y C 2.262 178.146 175.900 -0.027 0.000 1.154 476 Y CA 1.779 59.802 58.100 -0.130 0.000 1.149 476 Y CB 0.068 38.507 38.460 -0.036 0.000 0.976 476 Y HN -0.133 nan 8.280 nan 0.000 0.505 477 R N 0.051 120.675 120.500 0.206 0.000 2.081 477 R HA -0.161 4.182 4.340 0.005 0.000 0.235 477 R C 2.173 178.478 176.300 0.009 0.000 1.131 477 R CA 1.753 57.939 56.100 0.143 0.000 0.960 477 R CB -0.335 30.052 30.300 0.146 0.000 0.856 477 R HN 0.514 nan 8.270 nan 0.000 0.436 478 E N 0.697 120.886 120.200 -0.019 0.000 2.085 478 E HA -0.220 4.133 4.350 0.005 0.000 0.194 478 E C 1.908 178.448 176.600 -0.101 0.000 0.994 478 E CA 1.251 57.618 56.400 -0.054 0.000 0.801 478 E CB -0.013 29.655 29.700 -0.053 0.000 0.743 478 E HN 0.291 nan 8.360 nan 0.000 0.453 479 K N 0.620 120.925 120.400 -0.158 0.000 2.057 479 K HA -0.123 4.199 4.320 0.005 0.000 0.207 479 K C 2.224 178.692 176.600 -0.220 0.000 1.049 479 K CA 0.911 57.068 56.287 -0.218 0.000 0.931 479 K CB -0.109 32.200 32.500 -0.317 0.000 0.714 479 K HN 0.085 nan 8.250 nan 0.000 0.440 480 L N 1.171 122.263 121.223 -0.219 0.000 1.989 480 L HA -0.242 4.101 4.340 0.005 0.000 0.211 480 L C 1.921 178.733 176.870 -0.097 0.000 1.071 480 L CA 1.118 55.867 54.840 -0.151 0.000 0.749 480 L CB -0.570 41.444 42.059 -0.075 0.000 0.890 480 L HN 0.245 nan 8.230 nan 0.000 0.431 481 N N 0.113 118.770 118.700 -0.072 0.000 2.205 481 N HA -0.162 4.580 4.740 0.005 0.000 0.186 481 N C 1.325 176.798 175.510 -0.062 0.000 1.015 481 N CA 1.072 54.090 53.050 -0.053 0.000 0.862 481 N CB -0.409 38.057 38.487 -0.036 0.000 0.986 481 N HN 0.384 nan 8.380 nan 0.000 0.429 482 N N 0.416 119.066 118.700 -0.084 0.000 2.336 482 N HA 0.075 4.817 4.740 0.005 0.000 0.189 482 N C 0.077 175.525 175.510 -0.103 0.000 1.113 482 N CA -0.074 52.926 53.050 -0.084 0.000 0.858 482 N CB 0.691 39.125 38.487 -0.088 0.000 0.970 482 N HN 0.246 nan 8.380 nan 0.000 0.471 483 L N 1.879 123.028 121.223 -0.122 0.000 2.513 483 L HA 0.030 4.372 4.340 0.005 0.000 0.272 483 L C 0.539 177.357 176.870 -0.085 0.000 1.187 483 L CA 0.335 55.086 54.840 -0.149 0.000 0.895 483 L CB 0.436 42.402 42.059 -0.154 0.000 1.147 483 L HN -0.068 nan 8.230 nan 0.000 0.483 484 E N 5.176 125.326 120.200 -0.082 0.000 2.180 484 E HA 0.361 4.714 4.350 0.005 0.000 0.283 484 E C -1.029 175.593 176.600 0.036 0.000 1.061 484 E CA -0.176 56.211 56.400 -0.022 0.000 0.861 484 E CB 0.805 30.492 29.700 -0.021 0.000 1.056 484 E HN 0.403 nan 8.360 nan 0.000 0.407 485 L N 2.339 123.591 121.223 0.048 0.000 2.401 485 L HA 0.343 4.686 4.340 0.005 0.000 0.266 485 L C 0.267 177.173 176.870 0.059 0.000 0.991 485 L CA -0.922 53.971 54.840 0.089 0.000 0.818 485 L CB 2.016 44.132 42.059 0.095 0.000 1.321 485 L HN 0.480 nan 8.230 nan 0.000 0.413 486 S N -0.639 115.099 115.700 0.063 0.000 2.624 486 S HA 0.137 4.610 4.470 0.005 0.000 0.263 486 S C 0.490 175.112 174.600 0.037 0.000 1.287 486 S CA -0.536 57.688 58.200 0.040 0.000 0.990 486 S CB 1.085 64.304 63.200 0.033 0.000 0.950 486 S HN 0.630 nan 8.310 nan 0.000 0.561 487 D N 1.175 121.590 120.400 0.025 0.000 2.116 487 D HA -0.114 4.528 4.640 0.005 0.000 0.193 487 D C 1.836 178.153 176.300 0.030 0.000 0.998 487 D CA 1.896 55.909 54.000 0.023 0.000 0.836 487 D CB -0.478 40.330 40.800 0.014 0.000 0.951 487 D HN 0.752 nan 8.370 nan 0.000 0.449 488 E N 0.526 120.740 120.200 0.024 0.000 2.077 488 E HA -0.138 4.214 4.350 0.005 0.000 0.193 488 E C 2.222 178.853 176.600 0.053 0.000 0.989 488 E CA 0.819 57.233 56.400 0.024 0.000 0.800 488 E CB -0.140 29.557 29.700 -0.004 0.000 0.746 488 E HN 0.380 nan 8.360 nan 0.000 0.452 489 Q N -0.024 119.810 119.800 0.056 0.000 2.084 489 Q HA -0.149 4.193 4.340 0.005 0.000 0.202 489 Q C 2.323 178.393 176.000 0.117 0.000 0.978 489 Q CA 1.329 57.189 55.803 0.095 0.000 0.844 489 Q CB -0.139 28.655 28.738 0.093 0.000 0.898 489 Q HN 0.140 nan 8.270 nan 0.000 0.426 490 R N 0.973 121.522 120.500 0.082 0.000 2.075 490 R HA -0.194 4.149 4.340 0.005 0.000 0.232 490 R C 2.076 178.410 176.300 0.056 0.000 1.126 490 R CA 1.677 57.814 56.100 0.062 0.000 0.963 490 R CB -0.049 30.274 30.300 0.039 0.000 0.858 490 R HN 0.248 nan 8.270 nan 0.000 0.435 491 E N -0.644 119.593 120.200 0.062 0.000 2.058 491 E HA -0.291 4.062 4.350 0.005 0.000 0.194 491 E C 1.878 178.534 176.600 0.093 0.000 0.997 491 E CA 1.741 58.177 56.400 0.060 0.000 0.801 491 E CB -0.188 29.544 29.700 0.054 0.000 0.746 491 E HN 0.463 nan 8.360 nan 0.000 0.450 492 H N 0.380 119.456 119.070 0.010 0.000 2.353 492 H HA -0.109 4.450 4.556 0.005 0.000 0.300 492 H C 2.073 177.415 175.328 0.023 0.000 1.090 492 H CA 1.867 57.923 56.048 0.014 0.000 1.327 492 H CB -0.327 29.440 29.762 0.008 0.000 1.383 492 H HN 0.274 nan 8.280 nan 0.000 0.508 493 L N -0.491 120.721 121.223 -0.018 0.000 2.017 493 L HA -0.141 4.202 4.340 0.005 0.000 0.208 493 L C 2.168 179.000 176.870 -0.063 0.000 1.073 493 L CA 1.372 56.175 54.840 -0.062 0.000 0.745 493 L CB -0.251 41.823 42.059 0.026 0.000 0.894 493 L HN 0.324 nan 8.230 nan 0.000 0.432 494 L N -0.384 120.821 121.223 -0.030 0.000 2.056 494 L HA -0.228 4.115 4.340 0.005 0.000 0.207 494 L C 2.642 179.495 176.870 -0.028 0.000 1.078 494 L CA 1.352 56.175 54.840 -0.029 0.000 0.749 494 L CB -0.494 41.555 42.059 -0.018 0.000 0.901 494 L HN 0.216 nan 8.230 nan 0.000 0.433 495 K N -0.099 120.283 120.400 -0.030 0.000 2.057 495 K HA -0.242 4.080 4.320 0.005 0.000 0.207 495 K C 2.081 178.647 176.600 -0.056 0.000 1.049 495 K CA 1.558 57.828 56.287 -0.029 0.000 0.931 495 K CB -0.094 32.405 32.500 -0.002 0.000 0.714 495 K HN 0.085 nan 8.250 nan 0.000 0.440 496 E N 0.862 120.992 120.200 -0.117 0.000 2.110 496 E HA -0.145 4.208 4.350 0.005 0.000 0.193 496 E C 1.729 178.250 176.600 -0.131 0.000 0.988 496 E CA 1.338 57.661 56.400 -0.129 0.000 0.804 496 E CB -0.109 29.465 29.700 -0.211 0.000 0.745 496 E HN 0.315 nan 8.360 nan 0.000 0.458 497 A N -0.554 122.222 122.820 -0.074 0.000 1.902 497 A HA -0.177 4.145 4.320 0.005 0.000 0.217 497 A C 2.451 180.116 177.584 0.135 0.000 1.181 497 A CA 2.003 54.056 52.037 0.025 0.000 0.623 497 A CB -1.028 18.036 19.000 0.106 0.000 0.818 497 A HN 0.332 nan 8.150 nan 0.000 0.443 498 T N 0.213 114.816 114.554 0.082 0.000 2.746 498 T HA -0.131 4.221 4.350 0.005 0.000 0.267 498 T C 1.512 176.221 174.700 0.014 0.000 1.039 498 T CA 1.671 63.814 62.100 0.072 0.000 1.142 498 T CB -0.439 68.432 68.868 0.005 0.000 0.866 498 T HN 0.488 nan 8.240 nan 0.000 0.444 499 D N 1.180 121.547 120.400 -0.054 0.000 2.144 499 D HA -0.011 4.632 4.640 0.005 0.000 0.199 499 D C 2.272 178.480 176.300 -0.153 0.000 0.984 499 D CA 1.126 55.028 54.000 -0.164 0.000 0.834 499 D CB -0.436 40.299 40.800 -0.108 0.000 0.955 499 D HN 0.419 nan 8.370 nan 0.000 0.465 500 A N 0.102 122.908 122.820 -0.024 0.000 1.898 500 A HA -0.133 4.190 4.320 0.005 0.000 0.216 500 A C 2.065 179.534 177.584 -0.191 0.000 1.181 500 A CA 0.860 52.886 52.037 -0.020 0.000 0.620 500 A CB -0.976 17.893 19.000 -0.218 0.000 0.819 500 A HN 0.158 nan 8.150 nan 0.000 0.442 501 F N -0.309 119.573 119.950 -0.112 0.000 2.234 501 F HA -0.138 4.391 4.527 0.003 0.000 0.299 501 F C 2.376 178.078 175.800 -0.163 0.000 1.087 501 F CA 1.373 59.306 58.000 -0.111 0.000 1.340 501 F CB -0.160 38.816 39.000 -0.041 0.000 1.031 501 F HN 0.037 nan 8.300 nan 0.000 0.500 502 V N -0.615 119.266 119.914 -0.056 0.000 2.358 502 V HA -0.305 3.818 4.120 0.005 0.000 0.246 502 V C 2.106 178.053 176.094 -0.244 0.000 1.047 502 V CA 1.703 63.901 62.300 -0.170 0.000 1.035 502 V CB -0.792 30.866 31.823 -0.275 0.000 0.658 502 V HN 0.239 nan 8.190 nan 0.000 0.452 503 F N 0.698 120.455 119.950 -0.321 0.000 2.095 503 F HA -0.236 4.293 4.527 0.004 0.000 0.298 503 F C 2.350 177.802 175.800 -0.581 0.000 1.104 503 F CA 2.141 59.813 58.000 -0.547 0.000 1.232 503 F CB -0.522 37.811 39.000 -1.111 0.000 0.987 503 F HN 0.194 nan 8.300 nan 0.000 0.475 504 N N -0.956 117.482 118.700 -0.436 0.000 2.069 504 N HA -0.260 4.483 4.740 0.005 0.000 0.191 504 N C 1.933 177.118 175.510 -0.541 0.000 1.031 504 N CA 1.334 54.046 53.050 -0.564 0.000 0.852 504 N CB -0.420 37.755 38.487 -0.519 0.000 1.018 504 N HN 0.242 nan 8.380 nan 0.000 0.423 505 H N 0.786 119.686 119.070 -0.285 0.000 2.387 505 H HA -0.099 4.460 4.556 0.004 0.000 0.299 505 H C 1.521 176.805 175.328 -0.074 0.000 1.099 505 H CA 1.617 57.606 56.048 -0.097 0.000 1.315 505 H CB 0.243 30.001 29.762 -0.007 0.000 1.380 505 H HN 0.435 nan 8.280 nan 0.000 0.513 506 Q N -0.278 119.497 119.800 -0.042 0.000 2.172 506 Q HA -0.062 4.281 4.340 0.005 0.000 0.200 506 Q C 2.649 178.595 176.000 -0.090 0.000 0.964 506 Q CA 1.103 56.887 55.803 -0.030 0.000 0.855 506 Q CB 0.302 29.041 28.738 0.002 0.000 0.918 506 Q HN 0.257 nan 8.270 nan 0.000 0.444 507 V N 0.388 120.194 119.914 -0.179 0.000 2.343 507 V HA -0.232 3.891 4.120 0.005 0.000 0.247 507 V C 1.844 177.882 176.094 -0.093 0.000 1.051 507 V CA 1.590 63.798 62.300 -0.154 0.000 1.036 507 V CB -0.549 31.141 31.823 -0.221 0.000 0.654 507 V HN 0.267 nan 8.190 nan 0.000 0.451 508 F N 0.909 120.770 119.950 -0.147 0.000 2.186 508 F HA -0.023 4.506 4.527 0.004 0.000 0.299 508 F C 2.441 178.106 175.800 -0.225 0.000 1.090 508 F CA 0.716 58.605 58.000 -0.185 0.000 1.307 508 F CB -1.475 37.488 39.000 -0.062 0.000 1.019 508 F HN 0.117 nan 8.300 nan 0.000 0.489 509 A N 0.065 122.869 122.820 -0.027 0.000 1.902 509 A HA -0.179 4.144 4.320 0.005 0.000 0.217 509 A C 2.039 179.597 177.584 -0.042 0.000 1.181 509 A CA 1.993 54.006 52.037 -0.041 0.000 0.623 509 A CB -0.850 18.128 19.000 -0.036 0.000 0.818 509 A HN 0.239 nan 8.150 nan 0.000 0.443 510 D N 0.051 120.415 120.400 -0.060 0.000 2.097 510 D HA -0.110 4.532 4.640 0.005 0.000 0.195 510 D C 1.912 178.135 176.300 -0.127 0.000 0.989 510 D CA 1.024 54.985 54.000 -0.065 0.000 0.827 510 D CB -0.376 40.394 40.800 -0.050 0.000 0.966 510 D HN 0.433 nan 8.370 nan 0.000 0.456 511 L N 0.324 121.389 121.223 -0.264 0.000 2.079 511 L HA -0.086 4.257 4.340 0.005 0.000 0.210 511 L C 2.469 179.130 176.870 -0.348 0.000 1.081 511 L CA 1.368 55.908 54.840 -0.501 0.000 0.752 511 L CB -0.543 40.809 42.059 -1.179 0.000 0.896 511 L HN 0.099 nan 8.230 nan 0.000 0.433 512 G N -0.437 108.254 108.800 -0.181 0.000 2.443 512 G HA2 -0.183 3.780 3.960 0.005 0.000 0.219 512 G HA3 -0.183 3.780 3.960 0.005 0.000 0.219 512 G C 1.460 176.394 174.900 0.057 0.000 1.131 512 G CA 0.182 45.338 45.100 0.094 0.000 0.775 512 G HN 0.301 nan 8.290 nan 0.000 0.547 513 K N 0.329 120.734 120.400 0.009 0.000 2.504 513 K HA 0.252 4.575 4.320 0.005 0.000 0.199 513 K C 1.456 178.060 176.600 0.008 0.000 1.028 513 K CA 0.276 56.572 56.287 0.014 0.000 1.164 513 K CB 0.197 32.700 32.500 0.006 0.000 0.877 513 K HN 0.254 nan 8.250 nan 0.000 0.508 514 G N 1.607 110.412 108.800 0.007 0.000 2.168 514 G HA2 -0.284 3.679 3.960 0.005 0.000 0.257 514 G HA3 -0.284 3.679 3.960 0.005 0.000 0.257 514 G C 0.203 175.099 174.900 -0.008 0.000 0.997 514 G CA 0.309 45.413 45.100 0.007 0.000 0.708 514 G HN 0.214 nan 8.290 nan 0.000 0.520 515 L N 0.000 121.208 121.223 -0.025 0.000 2.949 515 L HA 0.000 4.343 4.340 0.005 0.000 0.249 515 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 515 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 515 L HN 0.000 nan 8.230 nan 0.000 0.502