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 2iy1_1_A DATA FIRST_RESID 419 DATA SEQUENCE EFPEITEEME KEIKNVFRNG NQDEVLSEAF RLTITRKDIQ TLNHLNWLND DATA SEQUENCE EIINFYMNML MERSKEKGLP SVHAFNTFFF TKLKTAGYQA VKRWTKKVDV DATA SEQUENCE FSVDILLVPI HLGVHWCLAV VDFRKKNITY YDSMGGINNE ACRILLQYLK DATA SEQUENCE QESIDKKRKE FDTNGWQLFS KKSQEIPQQM NGSDAGMFAC KYADCITKDR DATA SEQUENCE PINFTQQHMP YFRKRMVWEI LHRKLL 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 419 E HA 0.000 nan 4.350 nan 0.000 0.291 419 E C 0.000 176.375 176.600 -0.375 0.000 1.382 419 E CA 0.000 56.249 56.400 -0.252 0.000 0.976 419 E CB 0.000 29.647 29.700 -0.088 0.000 0.812 420 F N 2.422 122.371 119.950 -0.001 0.000 2.371 420 F HA 0.348 4.875 4.527 -0.000 0.000 0.343 420 F C -1.850 173.967 175.800 0.029 0.000 1.150 420 F CA -1.495 56.497 58.000 -0.013 0.000 1.220 420 F CB 0.907 39.753 39.000 -0.256 0.000 1.475 420 F HN 0.064 nan 8.300 nan 0.000 0.521 421 P HA -0.066 nan 4.420 nan 0.000 0.266 421 P C -0.158 177.253 177.300 0.186 0.000 1.195 421 P CA -0.011 63.172 63.100 0.138 0.000 0.768 421 P CB 0.968 32.711 31.700 0.072 0.000 0.838 422 E N 1.989 122.237 120.200 0.081 0.000 2.392 422 E HA 0.096 4.445 4.350 -0.000 0.000 0.264 422 E C -0.202 176.407 176.600 0.015 0.000 1.024 422 E CA -0.429 56.012 56.400 0.069 0.000 0.903 422 E CB 0.319 30.024 29.700 0.007 0.000 0.963 422 E HN 0.354 nan 8.360 nan 0.000 0.432 423 I N 4.966 125.566 120.570 0.050 0.000 2.406 423 I HA -0.008 4.162 4.170 -0.000 0.000 0.293 423 I C 1.003 177.066 176.117 -0.091 0.000 1.101 423 I CA -0.223 61.028 61.300 -0.081 0.000 1.334 423 I CB 0.346 38.315 38.000 -0.052 0.000 1.421 423 I HN 0.528 nan 8.210 nan 0.000 0.513 424 T N 1.245 115.704 114.554 -0.158 0.000 2.766 424 T HA 0.132 4.482 4.350 -0.000 0.000 0.295 424 T C 1.069 175.723 174.700 -0.077 0.000 1.024 424 T CA -0.536 61.497 62.100 -0.111 0.000 1.018 424 T CB 1.160 69.949 68.868 -0.132 0.000 1.002 424 T HN 0.592 nan 8.240 nan 0.000 0.532 425 E N 0.797 120.970 120.200 -0.045 0.000 2.070 425 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 425 E C 2.175 178.767 176.600 -0.014 0.000 1.004 425 E CA 1.961 58.348 56.400 -0.022 0.000 0.805 425 E CB -0.140 29.553 29.700 -0.012 0.000 0.744 425 E HN 0.962 nan 8.360 nan 0.000 0.451 426 E N 0.444 120.636 120.200 -0.012 0.000 2.204 426 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 426 E C 2.010 178.637 176.600 0.045 0.000 0.989 426 E CA 0.931 57.344 56.400 0.022 0.000 0.824 426 E CB -0.215 29.507 29.700 0.036 0.000 0.756 426 E HN 0.210 nan 8.360 nan 0.000 0.477 427 M N 0.751 120.334 119.600 -0.028 0.000 2.067 427 M HA -0.149 4.330 4.480 -0.000 0.000 0.260 427 M C 2.236 178.546 176.300 0.016 0.000 1.069 427 M CA 1.555 56.824 55.300 -0.053 0.000 1.117 427 M CB -0.130 32.250 32.600 -0.367 0.000 1.334 427 M HN 0.060 nan 8.290 nan 0.000 0.407 428 E N 0.711 120.898 120.200 -0.021 0.000 2.070 428 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 428 E C 1.905 178.513 176.600 0.013 0.000 1.004 428 E CA 1.430 57.828 56.400 -0.003 0.000 0.805 428 E CB -0.412 29.287 29.700 -0.001 0.000 0.744 428 E HN 0.513 nan 8.360 nan 0.000 0.451 429 K N 0.410 120.824 120.400 0.023 0.000 2.152 429 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 429 K C 2.178 178.796 176.600 0.030 0.000 1.048 429 K CA 1.022 57.326 56.287 0.028 0.000 0.933 429 K CB -0.087 32.432 32.500 0.031 0.000 0.721 429 K HN 0.188 nan 8.250 nan 0.000 0.447 430 E N 0.672 120.907 120.200 0.058 0.000 2.112 430 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 430 E C 1.962 178.552 176.600 -0.016 0.000 0.979 430 E CA 0.391 56.829 56.400 0.063 0.000 0.814 430 E CB 0.154 29.967 29.700 0.188 0.000 0.762 430 E HN 0.196 nan 8.360 nan 0.000 0.460 431 I N 0.989 121.533 120.570 -0.044 0.000 2.162 431 I HA -0.239 3.931 4.170 -0.000 0.000 0.238 431 I C 2.585 178.505 176.117 -0.329 0.000 1.076 431 I CA 1.018 62.173 61.300 -0.242 0.000 1.353 431 I CB -0.228 37.648 38.000 -0.207 0.000 1.063 431 I HN 0.002 nan 8.210 nan 0.000 0.408 432 K N 0.947 121.283 120.400 -0.106 0.000 2.228 432 K HA -0.291 4.029 4.320 -0.000 0.000 0.205 432 K C 1.817 178.432 176.600 0.025 0.000 1.045 432 K CA 2.042 58.347 56.287 0.029 0.000 0.931 432 K CB -0.165 32.367 32.500 0.055 0.000 0.727 432 K HN 0.205 nan 8.250 nan 0.000 0.458 433 N N -0.174 118.510 118.700 -0.028 0.000 2.171 433 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 433 N C 1.499 176.997 175.510 -0.020 0.000 1.021 433 N CA 1.444 54.487 53.050 -0.012 0.000 0.854 433 N CB 0.246 38.722 38.487 -0.018 0.000 0.994 433 N HN 0.154 nan 8.380 nan 0.000 0.426 434 V N -2.619 117.242 119.914 -0.088 0.000 3.506 434 V HA 0.200 4.319 4.120 -0.000 0.000 0.263 434 V C 1.263 177.375 176.094 0.031 0.000 1.203 434 V CA 0.630 62.884 62.300 -0.076 0.000 1.133 434 V CB -0.821 30.915 31.823 -0.146 0.000 0.802 434 V HN -0.006 nan 8.190 nan 0.000 0.459 435 F N 0.951 120.893 119.950 -0.014 0.000 2.558 435 F HA 0.319 4.846 4.527 -0.000 0.000 0.298 435 F C 1.698 177.496 175.800 -0.003 0.000 1.119 435 F CA -0.426 57.561 58.000 -0.020 0.000 1.451 435 F CB -0.417 38.555 39.000 -0.047 0.000 1.091 435 F HN 0.131 nan 8.300 nan 0.000 0.563 436 R N 1.008 121.615 120.500 0.178 0.000 2.827 436 R HA -0.046 4.294 4.340 -0.000 0.000 0.269 436 R C 0.367 176.716 176.300 0.083 0.000 1.048 436 R CA -0.411 55.753 56.100 0.108 0.000 1.173 436 R CB -0.139 30.203 30.300 0.069 0.000 1.070 436 R HN 0.043 nan 8.270 nan 0.000 0.498 437 N N -0.354 118.383 118.700 0.062 0.000 2.232 437 N HA 0.008 4.748 4.740 -0.000 0.000 0.251 437 N C -0.070 175.460 175.510 0.033 0.000 1.242 437 N CA 1.628 54.703 53.050 0.043 0.000 0.837 437 N CB 0.428 38.935 38.487 0.033 0.000 1.079 437 N HN 0.687 nan 8.380 nan 0.000 0.461 438 G N 1.358 110.173 108.800 0.026 0.000 2.315 438 G HA2 0.033 3.993 3.960 -0.000 0.000 0.294 438 G HA3 0.033 3.993 3.960 -0.000 0.000 0.294 438 G C -1.226 173.681 174.900 0.012 0.000 1.300 438 G CA -0.950 44.159 45.100 0.016 0.000 0.843 438 G HN 0.706 nan 8.290 nan 0.000 0.527 439 N N 0.635 119.338 118.700 0.005 0.000 2.347 439 N HA -0.073 4.667 4.740 -0.000 0.000 0.278 439 N C 1.498 177.011 175.510 0.004 0.000 1.367 439 N CA 0.678 53.729 53.050 0.003 0.000 0.898 439 N CB 1.147 39.632 38.487 -0.003 0.000 1.203 439 N HN 0.781 nan 8.380 nan 0.000 0.491 440 Q N 2.706 122.512 119.800 0.009 0.000 2.197 440 Q HA -0.188 4.151 4.340 -0.000 0.000 0.207 440 Q C 0.033 176.037 176.000 0.007 0.000 0.984 440 Q CA 1.658 57.469 55.803 0.012 0.000 0.869 440 Q CB 0.208 28.955 28.738 0.015 0.000 0.906 440 Q HN 0.528 nan 8.270 nan 0.000 0.426 441 D N 0.381 120.783 120.400 0.002 0.000 2.349 441 D HA -0.009 4.631 4.640 -0.000 0.000 0.214 441 D C -0.381 175.912 176.300 -0.012 0.000 1.063 441 D CA 0.095 54.094 54.000 -0.002 0.000 0.847 441 D CB 0.010 40.810 40.800 -0.000 0.000 0.933 441 D HN 0.457 nan 8.370 nan 0.000 0.513 442 E N 1.306 121.497 120.200 -0.015 0.000 2.417 442 E HA 0.021 4.371 4.350 -0.000 0.000 0.261 442 E C -0.328 176.248 176.600 -0.039 0.000 1.000 442 E CA -0.200 56.185 56.400 -0.025 0.000 0.919 442 E CB 0.761 30.447 29.700 -0.023 0.000 0.955 442 E HN -0.233 nan 8.360 nan 0.000 0.455 443 V N 7.112 126.999 119.914 -0.045 0.000 2.485 443 V HA -0.046 4.074 4.120 -0.000 0.000 0.287 443 V C 1.164 177.208 176.094 -0.083 0.000 1.022 443 V CA 0.392 62.654 62.300 -0.064 0.000 1.067 443 V CB 0.670 32.459 31.823 -0.056 0.000 0.967 443 V HN 0.769 nan 8.190 nan 0.000 0.479 444 L N 3.256 124.412 121.223 -0.112 0.000 2.537 444 L HA 0.318 4.658 4.340 -0.000 0.000 0.224 444 L C 0.867 177.633 176.870 -0.174 0.000 1.065 444 L CA 0.540 55.300 54.840 -0.134 0.000 0.860 444 L CB 0.650 42.628 42.059 -0.133 0.000 1.086 444 L HN 0.673 nan 8.230 nan 0.000 0.482 445 S N -0.167 115.415 115.700 -0.198 0.000 2.533 445 S HA 0.439 4.909 4.470 -0.000 0.000 0.271 445 S C -1.499 173.004 174.600 -0.162 0.000 1.143 445 S CA -0.512 57.564 58.200 -0.205 0.000 0.891 445 S CB 2.101 65.141 63.200 -0.265 0.000 1.105 445 S HN 0.189 nan 8.310 nan 0.000 0.468 446 E N 2.038 122.202 120.200 -0.059 0.000 2.263 446 E HA 0.728 5.078 4.350 -0.000 0.000 0.268 446 E C -1.219 175.394 176.600 0.021 0.000 0.884 446 E CA -0.611 55.797 56.400 0.014 0.000 0.766 446 E CB 1.705 31.384 29.700 -0.034 0.000 1.196 446 E HN 0.949 nan 8.360 nan 0.000 0.416 447 A N 2.602 125.465 122.820 0.071 0.000 2.567 447 A HA 0.459 4.779 4.320 -0.000 0.000 0.291 447 A C -0.840 176.573 177.584 -0.285 0.000 1.048 447 A CA -0.519 51.309 52.037 -0.348 0.000 0.661 447 A CB 0.056 18.546 19.000 -0.850 0.000 1.288 447 A HN 0.852 nan 8.150 nan 0.000 0.424 448 F N -0.071 119.833 119.950 -0.077 0.000 3.093 448 F HA -0.247 4.280 4.527 -0.000 0.000 0.287 448 F C 1.179 176.957 175.800 -0.036 0.000 0.882 448 F CA 1.042 58.982 58.000 -0.100 0.000 1.063 448 F CB -1.659 37.217 39.000 -0.207 0.000 1.097 448 F HN 0.807 nan 8.300 nan 0.000 0.604 449 R N -1.310 119.230 120.500 0.068 0.000 3.610 449 R HA -0.200 4.140 4.340 -0.000 0.000 0.274 449 R C -0.255 176.111 176.300 0.110 0.000 1.123 449 R CA 1.041 57.179 56.100 0.063 0.000 0.747 449 R CB -1.548 28.774 30.300 0.037 0.000 1.149 449 R HN 0.530 nan 8.270 nan 0.000 0.471 450 L N -1.186 120.156 121.223 0.200 0.000 2.313 450 L HA 0.548 4.888 4.340 -0.000 0.000 0.268 450 L C 0.581 177.594 176.870 0.238 0.000 1.010 450 L CA -0.764 54.228 54.840 0.255 0.000 0.814 450 L CB 2.166 44.472 42.059 0.411 0.000 1.304 450 L HN -0.158 nan 8.230 nan 0.000 0.441 451 T N 1.982 116.619 114.554 0.139 0.000 2.876 451 T HA 0.593 4.943 4.350 -0.000 0.000 0.289 451 T C -0.858 173.788 174.700 -0.091 0.000 1.014 451 T CA -0.333 61.776 62.100 0.016 0.000 0.986 451 T CB 1.478 70.350 68.868 0.008 0.000 1.021 451 T HN 0.143 nan 8.240 nan 0.000 0.458 452 I N 3.983 124.414 120.570 -0.231 0.000 2.418 452 I HA 0.357 4.526 4.170 -0.000 0.000 0.287 452 I C 0.919 176.935 176.117 -0.169 0.000 1.008 452 I CA -0.587 60.544 61.300 -0.281 0.000 1.104 452 I CB 1.524 39.191 38.000 -0.555 0.000 1.264 452 I HN 0.756 nan 8.210 nan 0.000 0.438 453 T N 2.608 117.102 114.554 -0.100 0.000 2.936 453 T HA 0.426 4.776 4.350 -0.000 0.000 0.282 453 T C 1.199 175.873 174.700 -0.043 0.000 1.003 453 T CA -0.630 61.433 62.100 -0.061 0.000 1.005 453 T CB 1.898 70.750 68.868 -0.028 0.000 1.097 453 T HN 0.607 nan 8.240 nan 0.000 0.532 454 R N 0.231 120.717 120.500 -0.024 0.000 2.139 454 R HA -0.108 4.231 4.340 -0.000 0.000 0.243 454 R C 2.352 178.671 176.300 0.032 0.000 1.145 454 R CA 1.344 57.447 56.100 0.006 0.000 0.976 454 R CB -0.218 30.089 30.300 0.011 0.000 0.866 454 R HN 0.646 nan 8.270 nan 0.000 0.449 455 K N 0.395 120.809 120.400 0.024 0.000 2.103 455 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 455 K C 1.126 177.754 176.600 0.046 0.000 1.048 455 K CA 1.861 58.169 56.287 0.036 0.000 0.930 455 K CB -0.033 32.486 32.500 0.032 0.000 0.716 455 K HN 0.280 nan 8.250 nan 0.000 0.444 456 D N 0.766 121.182 120.400 0.028 0.000 2.103 456 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 456 D C 2.029 178.354 176.300 0.042 0.000 0.978 456 D CA 0.583 54.599 54.000 0.026 0.000 0.829 456 D CB -0.085 40.704 40.800 -0.019 0.000 0.981 456 D HN 0.118 nan 8.370 nan 0.000 0.464 457 I N 1.760 122.353 120.570 0.038 0.000 2.194 457 I HA -0.232 3.938 4.170 -0.000 0.000 0.246 457 I C 2.400 178.649 176.117 0.220 0.000 1.093 457 I CA 1.159 62.517 61.300 0.097 0.000 1.355 457 I CB -1.074 36.955 38.000 0.047 0.000 1.046 457 I HN 0.056 nan 8.210 nan 0.000 0.413 458 Q N 0.052 119.952 119.800 0.168 0.000 2.197 458 Q HA -0.217 4.123 4.340 -0.000 0.000 0.207 458 Q C 2.217 178.255 176.000 0.063 0.000 0.984 458 Q CA 2.266 58.136 55.803 0.112 0.000 0.869 458 Q CB -0.636 28.146 28.738 0.073 0.000 0.906 458 Q HN 0.726 nan 8.270 nan 0.000 0.426 459 T N -1.993 112.618 114.554 0.095 0.000 2.962 459 T HA -0.052 4.298 4.350 -0.000 0.000 0.270 459 T C 1.846 176.610 174.700 0.106 0.000 1.088 459 T CA 0.578 62.746 62.100 0.113 0.000 1.127 459 T CB -0.227 68.726 68.868 0.141 0.000 0.883 459 T HN 0.187 nan 8.240 nan 0.000 0.493 460 L N 0.612 121.903 121.223 0.114 0.000 2.478 460 L HA 0.227 4.567 4.340 -0.000 0.000 0.223 460 L C 1.337 178.228 176.870 0.036 0.000 1.140 460 L CA -0.159 54.756 54.840 0.126 0.000 0.842 460 L CB -0.593 41.581 42.059 0.192 0.000 0.953 460 L HN 0.231 nan 8.230 nan 0.000 0.452 461 N N -0.188 118.378 118.700 -0.225 0.000 2.508 461 N HA 0.001 4.741 4.740 -0.000 0.000 0.264 461 N C 0.579 175.873 175.510 -0.360 0.000 1.216 461 N CA 0.189 52.746 53.050 -0.821 0.000 0.943 461 N CB 0.344 38.185 38.487 -1.078 0.000 1.113 461 N HN 0.181 nan 8.380 nan 0.000 0.447 462 H N 0.745 119.652 119.070 -0.272 0.000 1.452 462 H HA -0.291 4.265 4.556 -0.000 0.000 0.090 462 H C 0.258 175.574 175.328 -0.020 0.000 1.026 462 H CA 2.171 58.153 56.048 -0.109 0.000 1.901 462 H CB -0.719 28.985 29.762 -0.097 0.000 2.257 462 H HN 0.483 nan 8.280 nan 0.000 0.961 463 L N 0.949 122.285 121.223 0.189 0.000 3.202 463 L HA 0.261 4.601 4.340 -0.000 0.000 0.278 463 L C -0.082 176.935 176.870 0.246 0.000 1.268 463 L CA -0.446 54.502 54.840 0.180 0.000 1.034 463 L CB 0.087 42.247 42.059 0.169 0.000 1.407 463 L HN 0.317 nan 8.230 nan 0.000 0.581 464 N N 0.258 119.079 118.700 0.202 0.000 2.329 464 N HA -0.078 4.662 4.740 -0.000 0.000 0.237 464 N C -0.587 175.167 175.510 0.408 0.000 1.258 464 N CA 0.322 53.513 53.050 0.234 0.000 0.866 464 N CB 0.398 38.964 38.487 0.132 0.000 1.102 464 N HN 0.031 nan 8.380 nan 0.000 0.440 465 W N 1.975 123.340 121.300 0.108 0.000 2.388 465 W HA 0.237 4.897 4.660 -0.000 0.000 0.308 465 W C -0.082 176.552 176.519 0.192 0.000 1.263 465 W CA -0.626 56.819 57.345 0.167 0.000 1.286 465 W CB -0.670 28.891 29.460 0.168 0.000 1.294 465 W HN 0.246 nan 8.180 nan 0.000 0.493 466 L N 5.223 126.663 121.223 0.362 0.000 2.559 466 L HA -0.139 4.201 4.340 -0.000 0.000 0.282 466 L C 0.957 178.066 176.870 0.397 0.000 1.232 466 L CA 0.733 55.713 54.840 0.233 0.000 0.885 466 L CB -0.382 41.669 42.059 -0.012 0.000 1.131 466 L HN 0.447 nan 8.230 nan 0.000 0.498 467 N N 1.746 120.595 118.700 0.249 0.000 2.478 467 N HA 0.120 4.860 4.740 -0.000 0.000 0.275 467 N C 0.491 176.102 175.510 0.168 0.000 1.221 467 N CA -0.413 52.819 53.050 0.303 0.000 0.979 467 N CB 0.423 39.034 38.487 0.207 0.000 1.202 467 N HN 0.622 nan 8.380 nan 0.000 0.564 468 D N -0.272 120.261 120.400 0.221 0.000 2.190 468 D HA -0.228 4.411 4.640 -0.000 0.000 0.200 468 D C 0.615 176.912 176.300 -0.006 0.000 0.992 468 D CA 1.304 55.328 54.000 0.040 0.000 0.854 468 D CB 0.006 40.795 40.800 -0.017 0.000 0.936 468 D HN 0.618 nan 8.370 nan 0.000 0.462 469 E N 0.477 120.714 120.200 0.061 0.000 2.072 469 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 469 E C 2.490 179.128 176.600 0.063 0.000 0.985 469 E CA 0.264 56.711 56.400 0.079 0.000 0.801 469 E CB -0.066 29.673 29.700 0.065 0.000 0.750 469 E HN 0.363 nan 8.360 nan 0.000 0.452 470 I N 1.548 122.122 120.570 0.007 0.000 2.127 470 I HA -0.248 3.921 4.170 -0.000 0.000 0.241 470 I C 2.615 178.731 176.117 -0.003 0.000 1.075 470 I CA 1.065 62.363 61.300 -0.004 0.000 1.334 470 I CB -1.138 36.829 38.000 -0.054 0.000 1.040 470 I HN 0.064 nan 8.210 nan 0.000 0.405 471 I N 0.863 121.334 120.570 -0.166 0.000 2.099 471 I HA -0.347 3.823 4.170 -0.000 0.000 0.239 471 I C 2.284 178.349 176.117 -0.087 0.000 1.066 471 I CA 1.449 62.599 61.300 -0.250 0.000 1.324 471 I CB -0.561 37.071 38.000 -0.613 0.000 1.037 471 I HN 0.292 nan 8.210 nan 0.000 0.401 472 N N 0.538 119.199 118.700 -0.066 0.000 2.149 472 N HA -0.223 4.517 4.740 -0.000 0.000 0.188 472 N C 1.792 177.301 175.510 -0.001 0.000 1.019 472 N CA 1.480 54.513 53.050 -0.028 0.000 0.857 472 N CB -0.473 38.029 38.487 0.026 0.000 0.997 472 N HN 0.271 nan 8.380 nan 0.000 0.426 473 F N 0.458 120.383 119.950 -0.041 0.000 2.146 473 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 473 F C 2.385 178.164 175.800 -0.036 0.000 1.096 473 F CA 0.938 58.936 58.000 -0.003 0.000 1.275 473 F CB -0.471 38.571 39.000 0.071 0.000 1.008 473 F HN -0.020 nan 8.300 nan 0.000 0.480 474 Y N 0.189 120.516 120.300 0.044 0.000 2.145 474 Y HA -0.287 4.263 4.550 -0.000 0.000 0.286 474 Y C 2.366 178.146 175.900 -0.201 0.000 1.145 474 Y CA 1.937 60.000 58.100 -0.061 0.000 1.148 474 Y CB -0.378 38.037 38.460 -0.075 0.000 0.981 474 Y HN -0.042 nan 8.280 nan 0.000 0.507 475 M N 0.400 119.935 119.600 -0.108 0.000 2.144 475 M HA -0.303 4.177 4.480 -0.000 0.000 0.260 475 M C 1.790 177.831 176.300 -0.432 0.000 1.067 475 M CA 1.557 56.712 55.300 -0.242 0.000 1.095 475 M CB -1.332 31.164 32.600 -0.173 0.000 1.365 475 M HN 0.461 nan 8.290 nan 0.000 0.406 476 N N -0.085 118.258 118.700 -0.594 0.000 2.244 476 N HA -0.060 4.680 4.740 -0.000 0.000 0.183 476 N C 1.727 176.599 175.510 -1.062 0.000 1.016 476 N CA 1.108 53.557 53.050 -1.001 0.000 0.866 476 N CB -0.020 37.514 38.487 -1.588 0.000 0.980 476 N HN 0.426 nan 8.380 nan 0.000 0.430 477 M N 0.706 119.847 119.600 -0.765 0.000 2.132 477 M HA -0.108 4.371 4.480 -0.000 0.000 0.263 477 M C 2.116 178.193 176.300 -0.372 0.000 1.065 477 M CA 1.174 56.237 55.300 -0.395 0.000 1.122 477 M CB -0.312 32.129 32.600 -0.265 0.000 1.365 477 M HN 0.101 nan 8.290 nan 0.000 0.411 478 L N -0.414 120.523 121.223 -0.478 0.000 2.012 478 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 478 L C 2.685 179.403 176.870 -0.254 0.000 1.073 478 L CA 1.446 56.069 54.840 -0.361 0.000 0.748 478 L CB -0.636 41.209 42.059 -0.357 0.000 0.891 478 L HN 0.382 nan 8.230 nan 0.000 0.431 479 M N -0.603 118.819 119.600 -0.296 0.000 2.108 479 M HA -0.229 4.250 4.480 -0.000 0.000 0.261 479 M C 2.318 178.520 176.300 -0.163 0.000 1.066 479 M CA 1.660 56.820 55.300 -0.233 0.000 1.107 479 M CB -0.093 32.321 32.600 -0.309 0.000 1.356 479 M HN 0.133 nan 8.290 nan 0.000 0.406 480 E N -0.026 120.075 120.200 -0.166 0.000 2.058 480 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 480 E C 1.976 178.549 176.600 -0.044 0.000 0.997 480 E CA 1.286 57.661 56.400 -0.041 0.000 0.801 480 E CB -0.429 29.312 29.700 0.067 0.000 0.746 480 E HN 0.461 nan 8.360 nan 0.000 0.450 481 R N 0.608 121.064 120.500 -0.073 0.000 2.127 481 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 481 R C 2.275 178.547 176.300 -0.046 0.000 1.134 481 R CA 1.610 57.675 56.100 -0.058 0.000 0.975 481 R CB -0.221 30.030 30.300 -0.081 0.000 0.865 481 R HN 0.136 nan 8.270 nan 0.000 0.447 482 S N -0.160 115.505 115.700 -0.057 0.000 2.547 482 S HA -0.045 4.425 4.470 -0.000 0.000 0.235 482 S C 1.472 176.061 174.600 -0.018 0.000 0.980 482 S CA 0.672 58.850 58.200 -0.037 0.000 0.941 482 S CB 0.013 63.187 63.200 -0.044 0.000 0.763 482 S HN 0.318 nan 8.310 nan 0.000 0.532 483 K N 0.775 121.164 120.400 -0.018 0.000 2.366 483 K HA 0.117 4.437 4.320 -0.000 0.000 0.198 483 K C 0.474 177.072 176.600 -0.003 0.000 1.044 483 K CA 0.407 56.690 56.287 -0.007 0.000 0.973 483 K CB 0.070 32.566 32.500 -0.007 0.000 0.767 483 K HN 0.632 nan 8.250 nan 0.000 0.475 484 E N 1.525 121.722 120.200 -0.005 0.000 2.404 484 E HA 0.018 4.367 4.350 -0.000 0.000 0.261 484 E C -0.461 176.140 176.600 0.002 0.000 1.074 484 E CA 0.086 56.485 56.400 -0.002 0.000 0.917 484 E CB 0.639 30.336 29.700 -0.004 0.000 0.965 484 E HN 0.035 nan 8.360 nan 0.000 0.433 485 K N 0.299 120.701 120.400 0.004 0.000 2.436 485 K HA 0.116 4.436 4.320 -0.000 0.000 0.275 485 K C 0.880 177.483 176.600 0.006 0.000 0.999 485 K CA 0.649 56.940 56.287 0.006 0.000 0.980 485 K CB 0.303 32.806 32.500 0.006 0.000 0.919 485 K HN 0.851 nan 8.250 nan 0.000 0.484 486 G N 1.362 110.167 108.800 0.009 0.000 2.179 486 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 486 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 486 G C -0.096 174.810 174.900 0.010 0.000 0.977 486 G CA -0.186 44.919 45.100 0.009 0.000 0.641 486 G HN 0.411 nan 8.290 nan 0.000 0.533 487 L N 1.255 122.484 121.223 0.010 0.000 2.342 487 L HA 0.514 4.854 4.340 -0.000 0.000 0.271 487 L C -1.818 175.063 176.870 0.019 0.000 1.008 487 L CA -2.274 52.572 54.840 0.010 0.000 0.818 487 L CB 1.975 44.033 42.059 -0.001 0.000 1.296 487 L HN -0.088 nan 8.230 nan 0.000 0.427 488 P HA 0.069 nan 4.420 nan 0.000 0.271 488 P C -0.525 176.799 177.300 0.040 0.000 1.216 488 P CA -0.277 62.849 63.100 0.044 0.000 0.776 488 P CB 0.867 32.600 31.700 0.054 0.000 0.881 489 S N 1.431 117.164 115.700 0.055 0.000 2.585 489 S HA 0.418 4.888 4.470 -0.000 0.000 0.273 489 S C 0.153 174.790 174.600 0.061 0.000 1.339 489 S CA -0.627 57.601 58.200 0.046 0.000 1.028 489 S CB 0.650 63.881 63.200 0.051 0.000 0.906 489 S HN 0.314 nan 8.310 nan 0.000 0.528 490 V N 2.029 121.963 119.914 0.033 0.000 2.789 490 V HA 0.470 4.590 4.120 -0.000 0.000 0.311 490 V C -1.023 175.087 176.094 0.027 0.000 1.073 490 V CA -0.727 61.588 62.300 0.024 0.000 0.921 490 V CB 1.837 33.636 31.823 -0.040 0.000 1.009 490 V HN 1.071 nan 8.190 nan 0.000 0.426 491 H N 2.811 121.839 119.070 -0.071 0.000 2.609 491 H HA 0.792 5.348 4.556 -0.000 0.000 0.344 491 H C -0.404 174.792 175.328 -0.221 0.000 1.040 491 H CA -0.005 55.934 56.048 -0.181 0.000 1.216 491 H CB 1.680 31.301 29.762 -0.234 0.000 1.529 491 H HN 0.898 nan 8.280 nan 0.000 0.519 492 A N 5.644 127.962 122.820 -0.837 0.000 2.273 492 A HA 0.438 4.758 4.320 -0.000 0.000 0.315 492 A C -0.962 176.177 177.584 -0.740 0.000 1.256 492 A CA -0.604 51.098 52.037 -0.558 0.000 0.851 492 A CB -0.218 18.578 19.000 -0.339 0.000 1.172 492 A HN 0.593 nan 8.150 nan 0.000 0.508 493 F N 1.931 121.644 119.950 -0.395 0.000 2.545 493 F HA 0.168 4.695 4.527 0.000 0.000 0.348 493 F C 1.390 177.145 175.800 -0.075 0.000 1.163 493 F CA 0.537 58.386 58.000 -0.251 0.000 1.331 493 F CB 0.662 39.462 39.000 -0.333 0.000 1.138 493 F HN 0.800 nan 8.300 nan 0.000 0.602 494 N N -1.074 117.780 118.700 0.256 0.000 2.379 494 N HA 0.117 4.857 4.740 -0.000 0.000 0.260 494 N C 0.524 176.209 175.510 0.293 0.000 1.254 494 N CA -0.000 53.185 53.050 0.226 0.000 0.958 494 N CB 0.012 38.672 38.487 0.288 0.000 1.208 494 N HN 0.611 nan 8.380 nan 0.000 0.532 495 T N -3.895 110.698 114.554 0.066 0.000 3.148 495 T HA 0.106 4.456 4.350 -0.000 0.000 0.253 495 T C 0.803 175.495 174.700 -0.013 0.000 1.134 495 T CA 0.404 62.513 62.100 0.014 0.000 1.051 495 T CB -0.783 68.019 68.868 -0.109 0.000 0.959 495 T HN 0.446 nan 8.240 nan 0.000 0.525 496 F N -0.232 119.961 119.950 0.405 0.000 2.698 496 F HA 0.308 4.835 4.527 -0.000 0.000 0.295 496 F C 1.758 177.822 175.800 0.440 0.000 1.124 496 F CA -0.849 57.394 58.000 0.405 0.000 1.426 496 F CB -0.439 38.810 39.000 0.414 0.000 1.120 496 F HN 0.109 nan 8.300 nan 0.000 0.583 497 F N 0.908 121.185 119.950 0.544 0.000 2.025 497 F HA -0.311 4.216 4.527 -0.000 0.000 0.297 497 F C 2.332 178.140 175.800 0.013 0.000 1.132 497 F CA 1.642 59.796 58.000 0.257 0.000 1.191 497 F CB -0.998 38.194 39.000 0.320 0.000 0.963 497 F HN 0.031 nan 8.300 nan 0.000 0.481 498 F N 1.005 120.828 119.950 -0.212 0.000 2.134 498 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 498 F C 2.414 178.050 175.800 -0.273 0.000 1.097 498 F CA 2.328 60.089 58.000 -0.400 0.000 1.264 498 F CB -1.049 37.888 39.000 -0.105 0.000 1.001 498 F HN -0.009 nan 8.300 nan 0.000 0.479 499 T N 0.182 114.740 114.554 0.006 0.000 2.720 499 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 499 T C 1.862 176.444 174.700 -0.196 0.000 1.037 499 T CA 1.883 63.955 62.100 -0.046 0.000 1.144 499 T CB -0.297 68.665 68.868 0.157 0.000 0.864 499 T HN 0.069 nan 8.240 nan 0.000 0.444 500 K N 0.976 121.255 120.400 -0.201 0.000 2.031 500 K HA 0.059 4.379 4.320 -0.000 0.000 0.205 500 K C 2.039 178.381 176.600 -0.431 0.000 1.049 500 K CA 0.772 56.903 56.287 -0.260 0.000 0.939 500 K CB -0.841 31.511 32.500 -0.247 0.000 0.717 500 K HN 0.197 nan 8.250 nan 0.000 0.438 501 L N 1.407 122.226 121.223 -0.674 0.000 2.043 501 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 501 L C 2.132 178.690 176.870 -0.519 0.000 1.075 501 L CA 2.019 56.465 54.840 -0.657 0.000 0.752 501 L CB -0.606 40.881 42.059 -0.953 0.000 0.891 501 L HN 0.257 nan 8.230 nan 0.000 0.432 502 K N -1.419 118.601 120.400 -0.632 0.000 2.031 502 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 502 K C 2.015 178.443 176.600 -0.288 0.000 1.049 502 K CA 1.811 57.790 56.287 -0.514 0.000 0.939 502 K CB -0.206 31.905 32.500 -0.647 0.000 0.717 502 K HN 0.633 nan 8.250 nan 0.000 0.438 503 T N -1.495 112.919 114.554 -0.234 0.000 2.809 503 T HA 0.188 4.537 4.350 -0.000 0.000 0.260 503 T C 1.019 175.650 174.700 -0.115 0.000 1.039 503 T CA 0.370 62.388 62.100 -0.136 0.000 1.141 503 T CB -0.115 68.702 68.868 -0.085 0.000 0.869 503 T HN 0.213 nan 8.240 nan 0.000 0.437 504 A N 0.814 123.554 122.820 -0.133 0.000 2.298 504 A HA 0.820 5.139 4.320 -0.000 0.000 0.302 504 A C 0.751 178.248 177.584 -0.146 0.000 1.177 504 A CA -0.363 51.605 52.037 -0.115 0.000 0.912 504 A CB 0.480 19.419 19.000 -0.101 0.000 1.331 504 A HN 0.646 nan 8.150 nan 0.000 0.504 505 G N -2.405 106.330 108.800 -0.109 0.000 2.795 505 G HA2 0.386 4.346 3.960 -0.000 0.000 0.267 505 G HA3 0.386 4.346 3.960 -0.000 0.000 0.267 505 G C 0.527 175.381 174.900 -0.076 0.000 1.362 505 G CA 0.197 45.248 45.100 -0.081 0.000 1.048 505 G HN 0.775 nan 8.290 nan 0.000 0.547 506 Y N -0.086 120.158 120.300 -0.093 0.000 2.173 506 Y HA -0.254 4.296 4.550 -0.000 0.000 0.282 506 Y C 2.983 178.858 175.900 -0.041 0.000 1.192 506 Y CA 2.722 60.795 58.100 -0.045 0.000 1.176 506 Y CB 0.107 38.550 38.460 -0.027 0.000 0.969 506 Y HN 0.313 nan 8.280 nan 0.000 0.519 507 Q N -0.266 119.479 119.800 -0.091 0.000 2.181 507 Q HA -0.155 4.185 4.340 -0.000 0.000 0.205 507 Q C 2.448 178.334 176.000 -0.190 0.000 0.980 507 Q CA 1.416 57.145 55.803 -0.123 0.000 0.862 507 Q CB -0.712 28.022 28.738 -0.006 0.000 0.905 507 Q HN 0.647 nan 8.270 nan 0.000 0.429 508 A N 0.283 122.979 122.820 -0.207 0.000 2.119 508 A HA -0.004 4.315 4.320 -0.000 0.000 0.216 508 A C 1.883 179.250 177.584 -0.362 0.000 1.152 508 A CA 1.218 53.139 52.037 -0.192 0.000 0.708 508 A CB 0.053 18.948 19.000 -0.173 0.000 0.805 508 A HN 0.254 nan 8.150 nan 0.000 0.460 509 V N -2.865 116.728 119.914 -0.535 0.000 3.432 509 V HA 0.120 4.240 4.120 -0.000 0.000 0.298 509 V C 1.648 177.543 176.094 -0.331 0.000 1.464 509 V CA 0.720 62.553 62.300 -0.778 0.000 1.046 509 V CB -0.409 30.993 31.823 -0.702 0.000 0.887 509 V HN 0.574 nan 8.190 nan 0.000 0.441 510 K N 1.512 121.637 120.400 -0.458 0.000 2.103 510 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 510 K C 2.027 178.658 176.600 0.053 0.000 1.048 510 K CA 1.737 57.800 56.287 -0.373 0.000 0.930 510 K CB -0.422 31.771 32.500 -0.512 0.000 0.716 510 K HN 0.409 nan 8.250 nan 0.000 0.444 511 R N -0.489 120.097 120.500 0.142 0.000 2.307 511 R HA -0.024 4.316 4.340 -0.000 0.000 0.199 511 R C 1.031 177.565 176.300 0.389 0.000 1.000 511 R CA 0.622 56.866 56.100 0.239 0.000 1.023 511 R CB -0.043 30.381 30.300 0.206 0.000 0.908 511 R HN 0.358 nan 8.270 nan 0.000 0.473 512 W N 0.641 122.008 121.300 0.111 0.000 2.825 512 W HA -0.017 4.643 4.660 -0.000 0.000 0.243 512 W C 1.286 177.873 176.519 0.113 0.000 1.293 512 W CA 0.859 58.289 57.345 0.142 0.000 1.403 512 W CB -0.160 29.446 29.460 0.243 0.000 1.134 512 W HN -0.005 nan 8.180 nan 0.000 0.666 513 T N -2.387 112.356 114.554 0.315 0.000 3.288 513 T HA 0.176 4.526 4.350 -0.000 0.000 0.293 513 T C 0.435 175.199 174.700 0.106 0.000 1.008 513 T CA -0.731 61.468 62.100 0.165 0.000 0.929 513 T CB -0.353 68.621 68.868 0.177 0.000 1.152 513 T HN 0.035 nan 8.240 nan 0.000 0.517 514 K N 2.520 122.988 120.400 0.114 0.000 2.469 514 K HA 0.076 4.396 4.320 -0.000 0.000 0.274 514 K C 0.594 177.217 176.600 0.038 0.000 0.983 514 K CA 0.115 56.446 56.287 0.073 0.000 0.974 514 K CB 0.306 32.848 32.500 0.071 0.000 0.913 514 K HN 0.425 nan 8.250 nan 0.000 0.493 515 K N -2.122 118.291 120.400 0.023 0.000 3.349 515 K HA -0.202 4.117 4.320 -0.000 0.000 0.310 515 K C -1.167 175.415 176.600 -0.030 0.000 1.267 515 K CA 1.369 57.658 56.287 0.002 0.000 0.920 515 K CB -2.105 30.398 32.500 0.005 0.000 1.240 515 K HN 0.316 nan 8.250 nan 0.000 0.453 516 V N 1.240 121.119 119.914 -0.058 0.000 2.638 516 V HA 0.279 4.398 4.120 -0.000 0.000 0.306 516 V C -1.001 175.010 176.094 -0.137 0.000 1.052 516 V CA -0.548 61.659 62.300 -0.155 0.000 0.885 516 V CB 1.756 33.368 31.823 -0.352 0.000 0.999 516 V HN 0.295 nan 8.190 nan 0.000 0.424 517 D N 3.160 123.486 120.400 -0.124 0.000 2.454 517 D HA 0.266 4.905 4.640 -0.000 0.000 0.225 517 D C 0.938 177.144 176.300 -0.157 0.000 1.081 517 D CA -0.295 53.664 54.000 -0.068 0.000 0.864 517 D CB 1.827 42.633 40.800 0.010 0.000 1.040 517 D HN 0.376 nan 8.370 nan 0.000 0.517 518 V N 2.044 121.791 119.914 -0.277 0.000 2.759 518 V HA -0.040 4.080 4.120 -0.000 0.000 0.256 518 V C 1.436 177.322 176.094 -0.347 0.000 1.080 518 V CA 1.037 63.143 62.300 -0.324 0.000 1.101 518 V CB -1.172 30.489 31.823 -0.270 0.000 0.698 518 V HN 0.366 nan 8.190 nan 0.000 0.477 519 F N 1.996 121.895 119.950 -0.085 0.000 2.804 519 F HA 0.217 4.744 4.527 -0.000 0.000 0.303 519 F C 2.162 177.800 175.800 -0.271 0.000 1.154 519 F CA 0.677 58.471 58.000 -0.343 0.000 1.401 519 F CB -0.222 38.659 39.000 -0.198 0.000 1.106 519 F HN 0.360 nan 8.300 nan 0.000 0.568 520 S N -0.974 114.710 115.700 -0.027 0.000 2.559 520 S HA 0.283 4.753 4.470 -0.000 0.000 0.226 520 S C 0.213 174.826 174.600 0.021 0.000 1.000 520 S CA -0.032 58.170 58.200 0.002 0.000 0.948 520 S CB -0.745 62.463 63.200 0.014 0.000 0.870 520 S HN 0.023 nan 8.310 nan 0.000 0.497 521 V N -1.337 118.608 119.914 0.051 0.000 3.096 521 V HA 0.606 4.726 4.120 -0.000 0.000 0.319 521 V C 0.246 176.497 176.094 0.261 0.000 1.103 521 V CA -0.773 61.604 62.300 0.128 0.000 1.016 521 V CB 1.361 33.262 31.823 0.130 0.000 1.090 521 V HN 0.007 nan 8.190 nan 0.000 0.449 522 D N 0.683 121.232 120.400 0.248 0.000 2.194 522 D HA 0.239 4.879 4.640 -0.000 0.000 0.204 522 D C 0.437 176.956 176.300 0.365 0.000 0.964 522 D CA 1.605 55.795 54.000 0.317 0.000 0.846 522 D CB 0.368 41.279 40.800 0.184 0.000 0.962 522 D HN 0.540 nan 8.370 nan 0.000 0.490 523 I N 1.062 121.793 120.570 0.268 0.000 2.534 523 I HA 0.215 4.385 4.170 -0.000 0.000 0.288 523 I C -0.983 175.241 176.117 0.178 0.000 1.077 523 I CA -0.591 60.814 61.300 0.174 0.000 1.051 523 I CB 2.669 40.730 38.000 0.101 0.000 1.234 523 I HN -0.331 nan 8.210 nan 0.000 0.425 524 L N 6.710 128.030 121.223 0.162 0.000 2.296 524 L HA 0.552 4.892 4.340 -0.000 0.000 0.286 524 L C -0.654 176.312 176.870 0.161 0.000 1.023 524 L CA -0.654 54.316 54.840 0.217 0.000 0.812 524 L CB 1.509 43.770 42.059 0.336 0.000 1.223 524 L HN 0.373 nan 8.230 nan 0.000 0.421 525 L N 4.391 125.689 121.223 0.125 0.000 2.275 525 L HA 0.469 4.809 4.340 -0.000 0.000 0.288 525 L C -0.451 176.519 176.870 0.166 0.000 1.046 525 L CA -0.662 54.226 54.840 0.081 0.000 0.805 525 L CB 1.923 43.975 42.059 -0.011 0.000 1.193 525 L HN 0.318 nan 8.230 nan 0.000 0.426 526 V N 4.726 124.712 119.914 0.120 0.000 2.327 526 V HA 0.256 4.376 4.120 -0.000 0.000 0.272 526 V C -2.142 173.992 176.094 0.066 0.000 1.019 526 V CA -1.541 60.842 62.300 0.137 0.000 0.814 526 V CB 1.181 33.055 31.823 0.086 0.000 1.040 526 V HN 0.582 nan 8.190 nan 0.000 0.440 527 P HA 0.346 nan 4.420 nan 0.000 0.271 527 P C -0.595 176.792 177.300 0.144 0.000 1.216 527 P CA 0.126 63.268 63.100 0.070 0.000 0.771 527 P CB 1.286 33.000 31.700 0.024 0.000 0.864 528 I N 2.904 123.554 120.570 0.133 0.000 2.418 528 I HA 0.250 4.420 4.170 -0.000 0.000 0.287 528 I C 0.532 176.785 176.117 0.227 0.000 1.008 528 I CA -0.709 60.651 61.300 0.099 0.000 1.104 528 I CB 1.487 39.363 38.000 -0.206 0.000 1.264 528 I HN 0.418 nan 8.210 nan 0.000 0.438 529 H N 7.719 126.849 119.070 0.100 0.000 2.517 529 H HA 0.435 4.991 4.556 -0.000 0.000 0.317 529 H C -1.069 174.178 175.328 -0.135 0.000 1.080 529 H CA -0.536 55.376 56.048 -0.226 0.000 1.301 529 H CB 1.521 31.071 29.762 -0.353 0.000 1.425 529 H HN 0.550 nan 8.280 nan 0.000 0.471 530 L N 5.887 126.707 121.223 -0.670 0.000 2.935 530 L HA 0.208 4.548 4.340 -0.000 0.000 0.243 530 L C 1.432 177.972 176.870 -0.550 0.000 1.313 530 L CA 0.226 54.815 54.840 -0.418 0.000 0.969 530 L CB 0.625 42.596 42.059 -0.147 0.000 1.320 530 L HN 1.112 nan 8.230 nan 0.000 0.511 531 G N 1.319 109.588 108.800 -0.886 0.000 4.236 531 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.222 531 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.222 531 G C 0.722 175.460 174.900 -0.270 0.000 1.354 531 G CA 0.814 45.673 45.100 -0.402 0.000 0.966 531 G HN 0.596 nan 8.290 nan 0.000 0.624 532 V N -2.373 117.400 119.914 -0.235 0.000 3.166 532 V HA 0.735 4.855 4.120 -0.000 0.000 0.332 532 V C -0.095 175.825 176.094 -0.290 0.000 1.434 532 V CA 0.690 62.949 62.300 -0.069 0.000 1.121 532 V CB 0.303 32.214 31.823 0.147 0.000 1.062 532 V HN 1.253 nan 8.190 nan 0.000 0.489 533 H N -0.652 118.089 119.070 -0.549 0.000 3.037 533 H HA 0.661 5.217 4.556 -0.000 0.000 0.355 533 H C -2.435 172.603 175.328 -0.483 0.000 1.263 533 H CA -1.427 54.346 56.048 -0.458 0.000 1.129 533 H CB 1.863 31.462 29.762 -0.271 0.000 1.861 533 H HN 0.294 nan 8.280 nan 0.000 0.546 534 W N 2.719 123.648 121.300 -0.618 0.000 2.702 534 W HA 0.622 5.282 4.660 -0.000 0.000 0.331 534 W C -0.723 175.403 176.519 -0.656 0.000 1.049 534 W CA -0.382 56.697 57.345 -0.444 0.000 1.230 534 W CB 1.718 31.054 29.460 -0.208 0.000 1.408 534 W HN 0.554 nan 8.180 nan 0.000 0.492 535 C N 1.930 121.135 119.300 -0.159 0.000 3.204 535 C HA 0.801 5.261 4.460 -0.000 0.000 0.341 535 C C -0.896 174.000 174.990 -0.158 0.000 1.444 535 C CA -0.892 57.989 59.018 -0.229 0.000 1.506 535 C CB 1.474 28.995 27.740 -0.364 0.000 1.976 535 C HN 0.570 nan 8.230 nan 0.000 0.449 536 L N 1.323 122.392 121.223 -0.256 0.000 2.438 536 L HA 0.802 5.141 4.340 -0.000 0.000 0.270 536 L C -0.400 176.362 176.870 -0.180 0.000 0.972 536 L CA -0.012 54.742 54.840 -0.144 0.000 0.831 536 L CB 1.330 43.362 42.059 -0.045 0.000 1.273 536 L HN 0.901 nan 8.230 nan 0.000 0.405 537 A N 4.506 127.271 122.820 -0.091 0.000 2.324 537 A HA 0.857 5.177 4.320 -0.000 0.000 0.330 537 A C -1.285 176.341 177.584 0.070 0.000 1.165 537 A CA -0.532 51.519 52.037 0.023 0.000 0.813 537 A CB 1.527 20.540 19.000 0.021 0.000 1.197 537 A HN 0.552 nan 8.150 nan 0.000 0.484 538 V N 2.778 122.767 119.914 0.125 0.000 2.577 538 V HA 0.336 4.456 4.120 -0.000 0.000 0.303 538 V C -0.483 175.676 176.094 0.109 0.000 1.042 538 V CA -0.560 61.809 62.300 0.114 0.000 0.872 538 V CB 1.800 33.705 31.823 0.137 0.000 0.998 538 V HN 0.661 nan 8.190 nan 0.000 0.423 539 V N 3.771 123.732 119.914 0.078 0.000 2.364 539 V HA 0.372 4.492 4.120 -0.000 0.000 0.272 539 V C -0.211 175.862 176.094 -0.035 0.000 1.036 539 V CA -0.205 62.115 62.300 0.034 0.000 0.880 539 V CB 1.488 33.251 31.823 -0.099 0.000 0.991 539 V HN 0.868 nan 8.190 nan 0.000 0.460 540 D N 4.164 124.577 120.400 0.021 0.000 2.460 540 D HA 0.305 4.945 4.640 -0.000 0.000 0.232 540 D C 0.567 176.861 176.300 -0.010 0.000 1.079 540 D CA -0.450 53.559 54.000 0.017 0.000 0.864 540 D CB 1.077 41.911 40.800 0.057 0.000 1.048 540 D HN 0.338 nan 8.370 nan 0.000 0.523 541 F N 2.112 122.233 119.950 0.285 0.000 2.333 541 F HA -0.022 4.505 4.527 -0.000 0.000 0.300 541 F C 2.317 178.166 175.800 0.081 0.000 1.083 541 F CA 0.657 58.836 58.000 0.298 0.000 1.395 541 F CB -0.040 39.195 39.000 0.391 0.000 1.056 541 F HN 0.257 nan 8.300 nan 0.000 0.529 542 R N 0.272 120.896 120.500 0.205 0.000 2.073 542 R HA -0.063 4.277 4.340 -0.000 0.000 0.229 542 R C 1.931 178.222 176.300 -0.015 0.000 1.120 542 R CA 1.138 57.295 56.100 0.095 0.000 0.967 542 R CB -0.255 30.098 30.300 0.088 0.000 0.862 542 R HN 0.182 nan 8.270 nan 0.000 0.436 543 K N 0.279 120.643 120.400 -0.061 0.000 2.400 543 K HA 0.064 4.384 4.320 -0.000 0.000 0.194 543 K C 0.024 176.448 176.600 -0.293 0.000 1.033 543 K CA 0.120 56.340 56.287 -0.112 0.000 1.021 543 K CB 0.404 32.883 32.500 -0.036 0.000 0.808 543 K HN -0.024 nan 8.250 nan 0.000 0.505 544 K N 1.675 121.743 120.400 -0.552 0.000 3.162 544 K HA -0.167 4.153 4.320 -0.000 0.000 0.268 544 K C -1.204 174.730 176.600 -1.110 0.000 1.062 544 K CA 0.661 56.097 56.287 -1.419 0.000 0.769 544 K CB -1.361 30.467 32.500 -1.121 0.000 1.274 544 K HN 0.447 nan 8.250 nan 0.000 0.478 545 N N -0.513 117.908 118.700 -0.464 0.000 2.494 545 N HA 0.512 5.252 4.740 -0.000 0.000 0.270 545 N C -0.914 174.827 175.510 0.384 0.000 1.285 545 N CA -1.000 52.149 53.050 0.165 0.000 0.812 545 N CB 1.073 39.704 38.487 0.241 0.000 1.557 545 N HN 0.040 nan 8.380 nan 0.000 0.487 546 I N 0.819 121.645 120.570 0.426 0.000 2.359 546 I HA 0.294 4.464 4.170 -0.000 0.000 0.284 546 I C -0.529 175.638 176.117 0.083 0.000 1.018 546 I CA -0.452 61.006 61.300 0.264 0.000 1.173 546 I CB 1.310 39.458 38.000 0.245 0.000 1.326 546 I HN 0.446 nan 8.210 nan 0.000 0.462 547 T N 5.179 119.701 114.554 -0.053 0.000 2.771 547 T HA 0.330 4.680 4.350 -0.000 0.000 0.281 547 T C -0.817 173.732 174.700 -0.251 0.000 0.982 547 T CA -0.384 61.456 62.100 -0.432 0.000 0.978 547 T CB 0.994 69.514 68.868 -0.581 0.000 0.930 547 T HN 0.267 nan 8.240 nan 0.000 0.447 548 Y N 2.891 122.891 120.300 -0.500 0.000 2.360 548 Y HA 0.538 5.088 4.550 -0.000 0.000 0.337 548 Y C -1.416 174.233 175.900 -0.419 0.000 1.039 548 Y CA -1.227 56.702 58.100 -0.285 0.000 1.109 548 Y CB 0.947 39.286 38.460 -0.202 0.000 1.201 548 Y HN 0.634 nan 8.280 nan 0.000 0.458 549 Y N 4.406 124.331 120.300 -0.625 0.000 2.326 549 Y HA 0.302 4.852 4.550 -0.000 0.000 0.329 549 Y C -0.899 174.756 175.900 -0.408 0.000 0.973 549 Y CA -1.075 56.748 58.100 -0.460 0.000 1.162 549 Y CB 1.461 39.652 38.460 -0.449 0.000 1.147 549 Y HN 0.530 nan 8.280 nan 0.000 0.456 550 D N 1.282 121.664 120.400 -0.030 0.000 2.505 550 D HA 0.152 4.792 4.640 -0.000 0.000 0.250 550 D C 0.499 176.916 176.300 0.195 0.000 1.164 550 D CA -0.466 53.590 54.000 0.093 0.000 0.870 550 D CB 1.499 42.418 40.800 0.198 0.000 1.160 550 D HN 0.469 nan 8.370 nan 0.000 0.549 551 S N 2.833 118.679 115.700 0.243 0.000 2.595 551 S HA -0.052 4.418 4.470 -0.000 0.000 0.235 551 S C 1.298 175.841 174.600 -0.096 0.000 0.974 551 S CA 0.323 58.537 58.200 0.024 0.000 0.942 551 S CB -0.184 62.760 63.200 -0.427 0.000 0.766 551 S HN 0.585 nan 8.310 nan 0.000 0.536 552 M N 0.319 119.939 119.600 0.033 0.000 2.346 552 M HA 0.298 4.778 4.480 -0.000 0.000 0.280 552 M C 1.387 177.694 176.300 0.011 0.000 1.075 552 M CA 0.531 55.814 55.300 -0.029 0.000 0.989 552 M CB 0.350 32.883 32.600 -0.113 0.000 1.447 552 M HN 0.556 nan 8.290 nan 0.000 0.511 553 G N 1.096 109.929 108.800 0.056 0.000 2.148 553 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.254 553 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.254 553 G C 0.410 175.350 174.900 0.067 0.000 0.981 553 G CA -0.000 45.131 45.100 0.052 0.000 0.670 553 G HN 0.630 nan 8.290 nan 0.000 0.528 554 G N -0.502 108.361 108.800 0.105 0.000 2.527 554 G HA2 0.527 4.486 3.960 -0.000 0.000 0.248 554 G HA3 0.527 4.486 3.960 -0.000 0.000 0.248 554 G C 0.187 175.158 174.900 0.118 0.000 1.231 554 G CA -0.388 44.773 45.100 0.102 0.000 0.838 554 G HN 0.392 nan 8.290 nan 0.000 0.570 555 I N 1.466 122.056 120.570 0.034 0.000 2.385 555 I HA 0.271 4.441 4.170 -0.000 0.000 0.294 555 I C -0.083 175.923 176.117 -0.183 0.000 0.988 555 I CA -1.038 60.242 61.300 -0.032 0.000 1.265 555 I CB 1.580 39.564 38.000 -0.026 0.000 1.388 555 I HN 0.413 nan 8.210 nan 0.000 0.480 556 N N 4.604 123.035 118.700 -0.449 0.000 2.687 556 N HA 0.156 4.896 4.740 -0.000 0.000 0.275 556 N C 0.369 175.586 175.510 -0.489 0.000 1.789 556 N CA -0.107 52.551 53.050 -0.654 0.000 0.806 556 N CB 0.137 37.838 38.487 -1.310 0.000 1.256 556 N HN 0.332 nan 8.380 nan 0.000 0.500 557 N N 0.400 118.963 118.700 -0.228 0.000 2.381 557 N HA -0.133 4.607 4.740 -0.000 0.000 0.182 557 N C 1.317 176.787 175.510 -0.067 0.000 1.025 557 N CA 0.517 53.501 53.050 -0.110 0.000 0.888 557 N CB 0.261 38.729 38.487 -0.033 0.000 0.965 557 N HN 0.652 nan 8.380 nan 0.000 0.438 558 E N 0.943 121.098 120.200 -0.075 0.000 2.077 558 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 558 E C 1.770 178.392 176.600 0.036 0.000 0.989 558 E CA 0.972 57.360 56.400 -0.021 0.000 0.800 558 E CB 0.033 29.721 29.700 -0.020 0.000 0.746 558 E HN 0.290 nan 8.360 nan 0.000 0.452 559 A N 0.738 123.574 122.820 0.028 0.000 1.883 559 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 559 A C 2.532 180.206 177.584 0.149 0.000 1.186 559 A CA 1.610 53.765 52.037 0.197 0.000 0.624 559 A CB -1.087 17.858 19.000 -0.093 0.000 0.822 559 A HN 0.546 nan 8.150 nan 0.000 0.444 560 C N -1.083 118.239 119.300 0.037 0.000 2.413 560 C HA -0.120 4.340 4.460 -0.000 0.000 0.277 560 C C 2.845 177.885 174.990 0.083 0.000 1.228 560 C CA 1.153 60.214 59.018 0.072 0.000 1.731 560 C CB -1.410 26.364 27.740 0.057 0.000 2.042 560 C HN 0.607 nan 8.230 nan 0.000 0.468 561 R N 0.459 120.996 120.500 0.060 0.000 2.096 561 R HA -0.148 4.192 4.340 -0.000 0.000 0.240 561 R C 2.045 178.371 176.300 0.045 0.000 1.139 561 R CA 1.655 57.784 56.100 0.049 0.000 0.952 561 R CB -0.537 29.781 30.300 0.030 0.000 0.854 561 R HN 0.557 nan 8.270 nan 0.000 0.436 562 I N 0.916 121.520 120.570 0.057 0.000 2.194 562 I HA -0.323 3.846 4.170 -0.000 0.000 0.246 562 I C 2.185 178.347 176.117 0.075 0.000 1.093 562 I CA 1.419 62.742 61.300 0.038 0.000 1.355 562 I CB -0.208 37.792 38.000 -0.001 0.000 1.046 562 I HN 0.169 nan 8.210 nan 0.000 0.413 563 L N -0.598 120.696 121.223 0.118 0.000 2.156 563 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 563 L C 2.421 179.331 176.870 0.066 0.000 1.095 563 L CA 0.574 55.485 54.840 0.118 0.000 0.770 563 L CB -0.464 41.660 42.059 0.107 0.000 0.914 563 L HN 0.249 nan 8.230 nan 0.000 0.439 564 L N -0.035 121.194 121.223 0.011 0.000 1.994 564 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 564 L C 2.632 179.445 176.870 -0.094 0.000 1.071 564 L CA 1.811 56.602 54.840 -0.082 0.000 0.745 564 L CB -0.600 41.444 42.059 -0.025 0.000 0.892 564 L HN 0.213 nan 8.230 nan 0.000 0.431 565 Q N -1.408 118.373 119.800 -0.032 0.000 2.112 565 Q HA -0.316 4.024 4.340 -0.000 0.000 0.206 565 Q C 2.200 178.154 176.000 -0.078 0.000 0.987 565 Q CA 2.331 58.103 55.803 -0.051 0.000 0.858 565 Q CB -0.813 27.910 28.738 -0.025 0.000 0.905 565 Q HN 0.656 nan 8.270 nan 0.000 0.420 566 Y N -0.043 120.196 120.300 -0.101 0.000 2.128 566 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 566 Y C 1.676 177.505 175.900 -0.118 0.000 1.154 566 Y CA 1.969 60.036 58.100 -0.054 0.000 1.149 566 Y CB -0.228 38.253 38.460 0.035 0.000 0.976 566 Y HN 0.164 nan 8.280 nan 0.000 0.505 567 L N 0.018 121.121 121.223 -0.201 0.000 2.046 567 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 567 L C 2.473 179.042 176.870 -0.503 0.000 1.077 567 L CA 1.769 56.334 54.840 -0.457 0.000 0.747 567 L CB -0.599 40.918 42.059 -0.904 0.000 0.896 567 L HN 0.182 nan 8.230 nan 0.000 0.432 568 K N -0.070 120.090 120.400 -0.401 0.000 2.001 568 K HA -0.274 4.046 4.320 -0.000 0.000 0.214 568 K C 2.168 178.620 176.600 -0.247 0.000 1.050 568 K CA 1.905 58.078 56.287 -0.189 0.000 0.934 568 K CB -0.265 32.171 32.500 -0.106 0.000 0.718 568 K HN 0.325 nan 8.250 nan 0.000 0.443 569 Q N 0.381 119.926 119.800 -0.425 0.000 2.084 569 Q HA -0.223 4.116 4.340 -0.000 0.000 0.202 569 Q C 2.144 177.734 176.000 -0.683 0.000 0.978 569 Q CA 1.654 57.043 55.803 -0.689 0.000 0.844 569 Q CB -0.040 27.994 28.738 -1.172 0.000 0.898 569 Q HN 0.246 nan 8.270 nan 0.000 0.426 570 E N 0.173 120.005 120.200 -0.612 0.000 2.110 570 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 570 E C 1.956 178.643 176.600 0.145 0.000 0.988 570 E CA 1.428 57.713 56.400 -0.191 0.000 0.804 570 E CB -0.281 29.198 29.700 -0.368 0.000 0.745 570 E HN 0.176 nan 8.360 nan 0.000 0.458 571 S N -0.785 115.019 115.700 0.173 0.000 2.368 571 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 571 S C 1.922 176.501 174.600 -0.034 0.000 1.030 571 S CA 1.306 59.502 58.200 -0.007 0.000 0.999 571 S CB -0.339 62.764 63.200 -0.163 0.000 0.844 571 S HN 0.377 nan 8.310 nan 0.000 0.459 572 I N 1.036 121.570 120.570 -0.060 0.000 2.202 572 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 572 I C 2.375 178.486 176.117 -0.010 0.000 1.091 572 I CA 1.827 63.097 61.300 -0.051 0.000 1.368 572 I CB -0.399 37.552 38.000 -0.081 0.000 1.058 572 I HN 0.371 nan 8.210 nan 0.000 0.410 573 D N 0.539 120.941 120.400 0.005 0.000 2.097 573 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 573 D C 2.083 178.444 176.300 0.101 0.000 0.984 573 D CA 1.296 55.344 54.000 0.081 0.000 0.826 573 D CB 0.256 41.166 40.800 0.184 0.000 0.973 573 D HN -0.013 nan 8.370 nan 0.000 0.460 574 K N -0.179 120.297 120.400 0.127 0.000 2.284 574 K HA 0.147 4.467 4.320 -0.000 0.000 0.198 574 K C 1.295 177.956 176.600 0.101 0.000 1.048 574 K CA 0.524 56.893 56.287 0.136 0.000 0.987 574 K CB 0.402 33.017 32.500 0.192 0.000 0.800 574 K HN 0.162 nan 8.250 nan 0.000 0.486 575 K N 0.204 120.645 120.400 0.069 0.000 2.438 575 K HA 0.214 4.534 4.320 -0.000 0.000 0.206 575 K C -0.397 176.193 176.600 -0.016 0.000 1.081 575 K CA -0.171 56.125 56.287 0.014 0.000 1.053 575 K CB 1.041 33.519 32.500 -0.038 0.000 0.908 575 K HN -0.042 nan 8.250 nan 0.000 0.556 576 R N 1.676 122.172 120.500 -0.007 0.000 3.627 576 R HA -0.221 4.119 4.340 -0.000 0.000 0.281 576 R C -0.532 175.750 176.300 -0.030 0.000 1.140 576 R CA 1.285 57.377 56.100 -0.013 0.000 0.761 576 R CB -1.768 28.531 30.300 -0.003 0.000 1.181 576 R HN 0.364 nan 8.270 nan 0.000 0.472 577 K N -1.082 119.288 120.400 -0.050 0.000 2.509 577 K HA 0.466 4.785 4.320 -0.000 0.000 0.266 577 K C -0.974 175.590 176.600 -0.061 0.000 0.987 577 K CA -1.169 55.083 56.287 -0.059 0.000 0.868 577 K CB 1.887 34.341 32.500 -0.076 0.000 1.421 577 K HN 0.032 nan 8.250 nan 0.000 0.444 578 E N 1.222 121.393 120.200 -0.049 0.000 2.338 578 E HA 0.108 4.458 4.350 -0.000 0.000 0.272 578 E C -1.225 175.366 176.600 -0.016 0.000 1.029 578 E CA -0.701 55.684 56.400 -0.024 0.000 0.872 578 E CB 0.530 30.216 29.700 -0.023 0.000 1.015 578 E HN 0.427 nan 8.360 nan 0.000 0.417 579 F N 3.819 123.685 119.950 -0.139 0.000 2.456 579 F HA 0.068 4.595 4.527 -0.000 0.000 0.358 579 F C 0.252 176.007 175.800 -0.076 0.000 1.095 579 F CA -0.336 57.575 58.000 -0.147 0.000 1.216 579 F CB 0.709 39.628 39.000 -0.135 0.000 1.125 579 F HN 0.347 nan 8.300 nan 0.000 0.549 580 D N 4.425 124.432 120.400 -0.656 0.000 2.338 580 D HA 0.026 4.666 4.640 -0.000 0.000 0.255 580 D C 0.820 176.916 176.300 -0.339 0.000 1.237 580 D CA 0.328 54.103 54.000 -0.375 0.000 0.883 580 D CB 1.390 42.030 40.800 -0.267 0.000 1.087 580 D HN 0.713 nan 8.370 nan 0.000 0.485 581 T N 2.899 117.415 114.554 -0.063 0.000 3.067 581 T HA -0.067 4.283 4.350 -0.000 0.000 0.261 581 T C 0.818 175.674 174.700 0.259 0.000 1.110 581 T CA -0.134 62.022 62.100 0.094 0.000 1.113 581 T CB -0.224 68.706 68.868 0.103 0.000 0.917 581 T HN 0.405 nan 8.240 nan 0.000 0.499 582 N N 0.742 119.544 118.700 0.170 0.000 2.365 582 N HA 0.257 4.997 4.740 -0.000 0.000 0.265 582 N C 1.074 176.706 175.510 0.204 0.000 1.288 582 N CA 1.410 54.552 53.050 0.152 0.000 0.869 582 N CB -0.066 38.463 38.487 0.069 0.000 1.071 582 N HN 0.309 nan 8.380 nan 0.000 0.480 583 G N 1.972 110.862 108.800 0.150 0.000 2.175 583 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 583 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 583 G C -0.425 174.479 174.900 0.006 0.000 0.982 583 G CA -0.209 44.916 45.100 0.041 0.000 0.641 583 G HN 0.547 nan 8.290 nan 0.000 0.527 584 W N 1.166 122.513 121.300 0.077 0.000 2.315 584 W HA 0.662 5.321 4.660 -0.000 0.000 0.316 584 W C 0.615 177.192 176.519 0.097 0.000 1.211 584 W CA -0.310 57.104 57.345 0.115 0.000 1.201 584 W CB 0.940 30.507 29.460 0.179 0.000 1.184 584 W HN 0.243 nan 8.180 nan 0.000 0.544 585 Q N 3.564 123.538 119.800 0.289 0.000 2.316 585 Q HA 0.553 4.892 4.340 -0.000 0.000 0.264 585 Q C -1.314 174.907 176.000 0.367 0.000 0.987 585 Q CA -0.573 55.361 55.803 0.218 0.000 0.852 585 Q CB 0.997 29.761 28.738 0.043 0.000 1.287 585 Q HN 0.512 nan 8.270 nan 0.000 0.448 586 L N 6.510 127.924 121.223 0.319 0.000 2.316 586 L HA 0.615 4.955 4.340 -0.000 0.000 0.280 586 L C -0.746 176.342 176.870 0.363 0.000 1.006 586 L CA -0.729 54.303 54.840 0.321 0.000 0.836 586 L CB 0.187 42.368 42.059 0.203 0.000 1.221 586 L HN 0.662 nan 8.230 nan 0.000 0.418 587 F N 0.109 120.078 119.950 0.031 0.000 2.664 587 F HA 0.767 5.294 4.527 -0.000 0.000 0.317 587 F C -0.631 175.154 175.800 -0.024 0.000 1.108 587 F CA -0.921 57.074 58.000 -0.008 0.000 0.957 587 F CB 1.869 40.855 39.000 -0.023 0.000 1.365 587 F HN 0.127 nan 8.300 nan 0.000 0.475 588 S N 1.087 116.777 115.700 -0.017 0.000 2.473 588 S HA 0.429 4.898 4.470 -0.000 0.000 0.307 588 S C -0.807 173.716 174.600 -0.128 0.000 1.094 588 S CA -0.744 57.392 58.200 -0.105 0.000 1.070 588 S CB 1.521 64.731 63.200 0.017 0.000 1.019 588 S HN 0.522 nan 8.310 nan 0.000 0.480 589 K N 2.446 122.658 120.400 -0.314 0.000 2.412 589 K HA 0.167 4.487 4.320 -0.000 0.000 0.281 589 K C 0.030 176.590 176.600 -0.067 0.000 1.027 589 K CA 0.288 56.431 56.287 -0.241 0.000 0.989 589 K CB 0.273 32.494 32.500 -0.465 0.000 0.935 589 K HN 0.404 nan 8.250 nan 0.000 0.475 590 K N 1.006 121.404 120.400 -0.004 0.000 2.202 590 K HA 0.014 4.334 4.320 -0.000 0.000 0.264 590 K C 1.227 177.836 176.600 0.014 0.000 1.010 590 K CA 0.243 56.541 56.287 0.018 0.000 0.940 590 K CB 0.845 33.363 32.500 0.030 0.000 0.983 590 K HN 0.789 nan 8.250 nan 0.000 0.475 591 S N 1.258 116.971 115.700 0.022 0.000 2.392 591 S HA -0.238 4.232 4.470 -0.000 0.000 0.232 591 S C 1.432 176.049 174.600 0.028 0.000 1.041 591 S CA 1.351 59.566 58.200 0.025 0.000 1.026 591 S CB -0.229 62.983 63.200 0.020 0.000 0.845 591 S HN 0.730 nan 8.310 nan 0.000 0.465 592 Q N 0.736 120.551 119.800 0.025 0.000 2.403 592 Q HA 0.193 4.533 4.340 -0.000 0.000 0.203 592 Q C 0.860 176.877 176.000 0.028 0.000 0.932 592 Q CA 0.488 56.308 55.803 0.028 0.000 0.945 592 Q CB -0.319 28.433 28.738 0.024 0.000 1.045 592 Q HN 0.789 nan 8.270 nan 0.000 0.511 593 E N 1.197 121.410 120.200 0.023 0.000 2.389 593 E HA 0.232 4.582 4.350 -0.000 0.000 0.199 593 E C 0.732 177.340 176.600 0.014 0.000 0.978 593 E CA 0.116 56.528 56.400 0.019 0.000 0.912 593 E CB 0.623 30.334 29.700 0.018 0.000 0.907 593 E HN 0.469 nan 8.360 nan 0.000 0.494 594 I N -1.607 118.974 120.570 0.018 0.000 2.608 594 I HA 0.485 4.655 4.170 -0.000 0.000 0.295 594 I C -2.839 173.356 176.117 0.129 0.000 1.049 594 I CA -3.269 58.053 61.300 0.036 0.000 1.063 594 I CB 1.922 39.878 38.000 -0.074 0.000 1.248 594 I HN -0.342 nan 8.210 nan 0.000 0.424 595 P HA -0.004 nan 4.420 nan 0.000 0.261 595 P C -1.118 176.383 177.300 0.336 0.000 1.173 595 P CA 0.334 63.596 63.100 0.271 0.000 0.760 595 P CB 0.396 32.254 31.700 0.264 0.000 0.783 596 Q N 1.724 121.614 119.800 0.150 0.000 2.235 596 Q HA 0.203 4.543 4.340 -0.000 0.000 0.256 596 Q C 0.563 176.399 176.000 -0.274 0.000 0.951 596 Q CA -0.645 55.100 55.803 -0.097 0.000 0.890 596 Q CB 1.431 30.147 28.738 -0.037 0.000 1.279 596 Q HN 0.524 nan 8.270 nan 0.000 0.444 597 Q N 0.178 119.548 119.800 -0.716 0.000 2.417 597 Q HA 0.305 4.645 4.340 -0.000 0.000 0.241 597 Q C -0.091 175.850 176.000 -0.099 0.000 1.008 597 Q CA 0.139 55.685 55.803 -0.428 0.000 0.901 597 Q CB 0.761 29.209 28.738 -0.484 0.000 1.259 597 Q HN 0.633 nan 8.270 nan 0.000 0.489 598 M N 0.798 120.410 119.600 0.020 0.000 2.327 598 M HA 0.172 4.652 4.480 -0.000 0.000 0.365 598 M C -0.970 175.352 176.300 0.037 0.000 0.992 598 M CA -0.323 54.992 55.300 0.026 0.000 0.985 598 M CB 0.601 33.231 32.600 0.050 0.000 1.673 598 M HN 0.764 nan 8.290 nan 0.000 0.586 599 N N -0.683 118.047 118.700 0.050 0.000 2.653 599 N HA 0.532 5.272 4.740 -0.000 0.000 0.294 599 N C 0.549 176.085 175.510 0.043 0.000 1.305 599 N CA -0.685 52.403 53.050 0.063 0.000 0.827 599 N CB 0.360 38.905 38.487 0.098 0.000 1.415 599 N HN -0.027 nan 8.380 nan 0.000 0.546 600 G N -1.831 107.017 108.800 0.079 0.000 3.448 600 G HA2 0.231 4.191 3.960 -0.000 0.000 0.261 600 G HA3 0.231 4.191 3.960 -0.000 0.000 0.261 600 G C -0.230 174.708 174.900 0.065 0.000 1.173 600 G CA -0.237 44.909 45.100 0.077 0.000 0.835 600 G HN 0.487 nan 8.290 nan 0.000 0.534 601 S N -0.597 115.131 115.700 0.047 0.000 2.692 601 S HA 0.075 4.545 4.470 -0.000 0.000 0.269 601 S C 0.897 175.501 174.600 0.007 0.000 1.080 601 S CA -0.234 57.972 58.200 0.009 0.000 1.058 601 S CB 0.410 63.779 63.200 0.282 0.000 0.982 601 S HN 0.187 nan 8.310 nan 0.000 0.534 602 D N 2.518 122.981 120.400 0.104 0.000 2.319 602 D HA 0.348 4.988 4.640 -0.000 0.000 0.230 602 D C 1.664 178.126 176.300 0.270 0.000 1.094 602 D CA 0.257 54.381 54.000 0.207 0.000 0.856 602 D CB 0.160 41.165 40.800 0.340 0.000 0.915 602 D HN 0.378 nan 8.370 nan 0.000 0.517 603 A N 0.649 123.571 122.820 0.170 0.000 1.948 603 A HA -0.130 4.189 4.320 -0.000 0.000 0.220 603 A C 2.324 180.009 177.584 0.168 0.000 1.177 603 A CA 1.983 54.143 52.037 0.205 0.000 0.636 603 A CB -0.869 18.297 19.000 0.277 0.000 0.815 603 A HN 0.327 nan 8.150 nan 0.000 0.449 604 G N -1.374 107.507 108.800 0.135 0.000 2.408 604 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 604 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 604 G C 1.496 176.247 174.900 -0.249 0.000 1.150 604 G CA 1.169 46.139 45.100 -0.216 0.000 0.776 604 G HN 0.350 nan 8.290 nan 0.000 0.542 605 M N -0.240 119.277 119.600 -0.137 0.000 2.156 605 M HA 0.175 4.655 4.480 -0.000 0.000 0.264 605 M C 2.342 178.412 176.300 -0.384 0.000 1.067 605 M CA 0.731 55.871 55.300 -0.266 0.000 1.131 605 M CB -1.117 31.378 32.600 -0.176 0.000 1.368 605 M HN 0.227 nan 8.290 nan 0.000 0.416 606 F N 0.833 120.589 119.950 -0.324 0.000 2.095 606 F HA -0.184 4.342 4.527 -0.000 0.000 0.298 606 F C 2.629 178.004 175.800 -0.708 0.000 1.104 606 F CA 1.642 59.309 58.000 -0.556 0.000 1.232 606 F CB -1.079 37.615 39.000 -0.509 0.000 0.987 606 F HN 0.183 nan 8.300 nan 0.000 0.475 607 A N -0.771 121.919 122.820 -0.216 0.000 1.873 607 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 607 A C 2.355 179.845 177.584 -0.157 0.000 1.193 607 A CA 2.097 54.064 52.037 -0.117 0.000 0.629 607 A CB -1.561 17.369 19.000 -0.116 0.000 0.826 607 A HN 0.508 nan 8.150 nan 0.000 0.447 608 C N -0.740 118.385 119.300 -0.292 0.000 2.446 608 C HA -0.029 4.431 4.460 -0.000 0.000 0.277 608 C C 2.724 177.568 174.990 -0.242 0.000 1.275 608 C CA 1.267 60.098 59.018 -0.312 0.000 1.727 608 C CB -0.711 26.587 27.740 -0.735 0.000 2.010 608 C HN 0.517 nan 8.230 nan 0.000 0.486 609 K N -0.212 119.918 120.400 -0.450 0.000 2.167 609 K HA 0.008 4.328 4.320 -0.000 0.000 0.203 609 K C 1.697 178.279 176.600 -0.030 0.000 1.052 609 K CA 1.080 57.048 56.287 -0.532 0.000 0.956 609 K CB -0.718 31.002 32.500 -1.300 0.000 0.735 609 K HN 0.497 nan 8.250 nan 0.000 0.451 610 Y N 1.680 122.026 120.300 0.076 0.000 2.081 610 Y HA -0.230 4.320 4.550 -0.000 0.000 0.280 610 Y C 2.552 178.389 175.900 -0.106 0.000 1.163 610 Y CA 1.006 59.136 58.100 0.050 0.000 1.135 610 Y CB -1.241 37.146 38.460 -0.122 0.000 0.970 610 Y HN 0.074 nan 8.280 nan 0.000 0.498 611 A N -0.221 122.628 122.820 0.048 0.000 1.933 611 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 611 A C 2.077 179.661 177.584 -0.000 0.000 1.175 611 A CA 1.879 53.902 52.037 -0.024 0.000 0.628 611 A CB -0.926 18.065 19.000 -0.016 0.000 0.814 611 A HN 0.468 nan 8.150 nan 0.000 0.444 612 D N -0.235 120.188 120.400 0.039 0.000 2.106 612 D HA -0.177 4.463 4.640 -0.000 0.000 0.191 612 D C 1.926 178.234 176.300 0.013 0.000 0.997 612 D CA 1.955 55.964 54.000 0.015 0.000 0.834 612 D CB -0.641 40.169 40.800 0.017 0.000 0.956 612 D HN 0.410 nan 8.370 nan 0.000 0.448 613 C N -0.001 119.337 119.300 0.063 0.000 2.413 613 C HA -0.089 4.371 4.460 -0.000 0.000 0.276 613 C C 2.946 177.960 174.990 0.040 0.000 1.236 613 C CA 0.415 59.482 59.018 0.081 0.000 1.735 613 C CB -1.207 26.631 27.740 0.163 0.000 2.031 613 C HN 0.428 nan 8.230 nan 0.000 0.474 614 I N 1.510 122.090 120.570 0.016 0.000 2.208 614 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 614 I C 2.653 178.771 176.117 0.002 0.000 1.097 614 I CA 2.210 63.507 61.300 -0.006 0.000 1.363 614 I CB -0.559 37.397 38.000 -0.072 0.000 1.051 614 I HN 0.514 nan 8.210 nan 0.000 0.413 615 T N -2.388 112.158 114.554 -0.013 0.000 3.118 615 T HA -0.054 4.296 4.350 -0.000 0.000 0.260 615 T C 1.555 176.247 174.700 -0.012 0.000 1.139 615 T CA 0.610 62.699 62.100 -0.018 0.000 1.085 615 T CB -0.181 68.657 68.868 -0.050 0.000 0.934 615 T HN 0.276 nan 8.240 nan 0.000 0.518 616 K N 0.572 120.969 120.400 -0.004 0.000 2.374 616 K HA 0.081 4.401 4.320 -0.000 0.000 0.196 616 K C -0.178 176.428 176.600 0.011 0.000 1.023 616 K CA 0.065 56.352 56.287 0.000 0.000 1.103 616 K CB 0.252 32.751 32.500 -0.001 0.000 0.848 616 K HN 0.117 nan 8.250 nan 0.000 0.528 617 D N 1.625 122.036 120.400 0.019 0.000 2.708 617 D HA -0.187 4.453 4.640 -0.000 0.000 0.236 617 D C -0.652 175.664 176.300 0.026 0.000 1.146 617 D CA 1.120 55.136 54.000 0.027 0.000 0.662 617 D CB -0.618 40.198 40.800 0.026 0.000 1.059 617 D HN 0.276 nan 8.370 nan 0.000 0.428 618 R N -0.301 120.217 120.500 0.030 0.000 2.750 618 R HA 0.537 4.877 4.340 -0.000 0.000 0.281 618 R C -2.407 173.919 176.300 0.044 0.000 0.972 618 R CA -1.712 54.406 56.100 0.030 0.000 0.912 618 R CB 1.552 31.863 30.300 0.019 0.000 1.187 618 R HN -0.142 nan 8.270 nan 0.000 0.464 619 P HA 0.067 nan 4.420 nan 0.000 0.268 619 P C -0.307 177.027 177.300 0.058 0.000 1.205 619 P CA -0.038 63.089 63.100 0.046 0.000 0.771 619 P CB 0.439 32.161 31.700 0.037 0.000 0.858 620 I N 3.379 123.978 120.570 0.048 0.000 2.752 620 I HA -0.089 4.080 4.170 -0.000 0.000 0.286 620 I C 1.254 177.361 176.117 -0.016 0.000 1.180 620 I CA 0.570 61.880 61.300 0.016 0.000 1.404 620 I CB 0.011 37.970 38.000 -0.068 0.000 1.389 620 I HN 0.462 nan 8.210 nan 0.000 0.549 621 N N 7.376 126.131 118.700 0.092 0.000 2.238 621 N HA 0.078 4.818 4.740 -0.000 0.000 0.235 621 N C -0.587 175.128 175.510 0.343 0.000 1.209 621 N CA -0.419 52.729 53.050 0.163 0.000 0.879 621 N CB 0.153 38.720 38.487 0.133 0.000 1.136 621 N HN 0.434 nan 8.380 nan 0.000 0.517 622 F N -0.263 119.881 119.950 0.324 0.000 2.639 622 F HA 0.909 5.436 4.527 -0.000 0.000 0.339 622 F C 0.101 176.151 175.800 0.417 0.000 1.071 622 F CA -0.884 57.354 58.000 0.396 0.000 0.994 622 F CB 1.051 40.329 39.000 0.463 0.000 1.341 622 F HN -0.025 nan 8.300 nan 0.000 0.498 623 T N -2.529 112.497 114.554 0.788 0.000 2.838 623 T HA 0.253 4.603 4.350 -0.000 0.000 0.292 623 T C 0.473 175.418 174.700 0.408 0.000 1.113 623 T CA -0.345 62.025 62.100 0.450 0.000 1.008 623 T CB 1.562 70.550 68.868 0.200 0.000 1.259 623 T HN 0.858 nan 8.240 nan 0.000 0.520 624 Q N 0.267 120.305 119.800 0.397 0.000 2.217 624 Q HA -0.209 4.131 4.340 -0.000 0.000 0.209 624 Q C 2.008 178.062 176.000 0.091 0.000 0.988 624 Q CA 2.101 58.114 55.803 0.350 0.000 0.878 624 Q CB -0.556 28.385 28.738 0.340 0.000 0.909 624 Q HN 0.651 nan 8.270 nan 0.000 0.424 625 Q N -0.783 118.983 119.800 -0.056 0.000 2.234 625 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 625 Q C 1.399 177.175 176.000 -0.373 0.000 0.980 625 Q CA 1.743 57.400 55.803 -0.243 0.000 0.869 625 Q CB -0.294 28.227 28.738 -0.362 0.000 0.912 625 Q HN 0.757 nan 8.270 nan 0.000 0.436 626 H N -0.993 117.938 119.070 -0.233 0.000 2.548 626 H HA 0.134 4.690 4.556 -0.000 0.000 0.265 626 H C 1.740 176.797 175.328 -0.452 0.000 0.969 626 H CA -0.006 55.718 56.048 -0.541 0.000 1.155 626 H CB 0.259 29.461 29.762 -0.933 0.000 1.394 626 H HN 0.042 nan 8.280 nan 0.000 0.570 627 M N 0.661 120.209 119.600 -0.088 0.000 2.080 627 M HA -0.065 4.415 4.480 -0.000 0.000 0.260 627 M C -0.696 175.619 176.300 0.025 0.000 1.068 627 M CA 1.317 56.619 55.300 0.002 0.000 1.109 627 M CB -1.712 30.902 32.600 0.023 0.000 1.342 627 M HN 0.198 nan 8.290 nan 0.000 0.405 628 P HA -0.164 nan 4.420 nan 0.000 0.218 628 P C 1.599 178.926 177.300 0.045 0.000 1.149 628 P CA 1.124 64.245 63.100 0.034 0.000 0.817 628 P CB -0.434 31.282 31.700 0.026 0.000 0.785 629 Y N -0.689 119.531 120.300 -0.134 0.000 2.200 629 Y HA -0.187 4.363 4.550 -0.000 0.000 0.290 629 Y C 1.939 177.810 175.900 -0.048 0.000 1.137 629 Y CA 1.490 59.499 58.100 -0.153 0.000 1.163 629 Y CB -0.878 37.397 38.460 -0.310 0.000 0.988 629 Y HN -0.222 nan 8.280 nan 0.000 0.518 630 F N 0.828 120.710 119.950 -0.113 0.000 2.113 630 F HA -0.095 4.432 4.527 -0.000 0.000 0.297 630 F C 2.454 178.117 175.800 -0.228 0.000 1.103 630 F CA 1.479 59.328 58.000 -0.251 0.000 1.248 630 F CB -1.058 37.804 39.000 -0.230 0.000 0.999 630 F HN -0.014 nan 8.300 nan 0.000 0.475 631 R N 0.432 120.966 120.500 0.056 0.000 2.115 631 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 631 R C 2.184 178.517 176.300 0.055 0.000 1.133 631 R CA 1.972 58.096 56.100 0.040 0.000 0.935 631 R CB -0.525 29.817 30.300 0.070 0.000 0.853 631 R HN 0.249 nan 8.270 nan 0.000 0.433 632 K N 0.105 120.528 120.400 0.038 0.000 2.032 632 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 632 K C 2.283 178.856 176.600 -0.044 0.000 1.048 632 K CA 1.300 57.602 56.287 0.026 0.000 0.927 632 K CB -0.201 32.307 32.500 0.013 0.000 0.712 632 K HN 0.112 nan 8.250 nan 0.000 0.441 633 R N 0.957 121.360 120.500 -0.161 0.000 2.083 633 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 633 R C 2.388 178.715 176.300 0.045 0.000 1.137 633 R CA 1.745 57.762 56.100 -0.138 0.000 0.951 633 R CB -0.194 29.890 30.300 -0.360 0.000 0.851 633 R HN 0.203 nan 8.270 nan 0.000 0.434 634 M N 0.211 119.816 119.600 0.009 0.000 2.108 634 M HA -0.188 4.292 4.480 -0.000 0.000 0.261 634 M C 1.951 178.296 176.300 0.075 0.000 1.066 634 M CA 1.594 56.917 55.300 0.039 0.000 1.107 634 M CB 0.029 32.576 32.600 -0.088 0.000 1.356 634 M HN 0.092 nan 8.290 nan 0.000 0.406 635 V N -0.425 119.512 119.914 0.039 0.000 2.278 635 V HA -0.348 3.772 4.120 -0.000 0.000 0.251 635 V C 1.872 177.991 176.094 0.042 0.000 1.062 635 V CA 2.594 64.886 62.300 -0.013 0.000 1.038 635 V CB -0.980 30.743 31.823 -0.167 0.000 0.646 635 V HN 0.804 nan 8.190 nan 0.000 0.447 636 W N 0.841 122.107 121.300 -0.058 0.000 2.379 636 W HA -0.137 4.523 4.660 -0.000 0.000 0.307 636 W C 2.518 179.093 176.519 0.093 0.000 1.200 636 W CA 1.847 59.201 57.345 0.015 0.000 1.297 636 W CB -0.087 29.360 29.460 -0.022 0.000 1.140 636 W HN 0.276 nan 8.180 nan 0.000 0.507 637 E N 0.140 120.569 120.200 0.381 0.000 2.110 637 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 637 E C 2.094 178.764 176.600 0.117 0.000 0.988 637 E CA 1.751 58.317 56.400 0.277 0.000 0.804 637 E CB -0.489 29.401 29.700 0.317 0.000 0.745 637 E HN 0.386 nan 8.360 nan 0.000 0.458 638 I N 0.971 121.619 120.570 0.128 0.000 2.226 638 I HA -0.277 3.892 4.170 -0.000 0.000 0.245 638 I C 2.359 178.446 176.117 -0.050 0.000 1.100 638 I CA 1.015 62.388 61.300 0.122 0.000 1.374 638 I CB -0.195 37.839 38.000 0.056 0.000 1.057 638 I HN 0.120 nan 8.210 nan 0.000 0.413 639 L N -0.306 120.807 121.223 -0.183 0.000 2.131 639 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 639 L C 2.071 178.647 176.870 -0.490 0.000 1.092 639 L CA 1.234 55.872 54.840 -0.336 0.000 0.759 639 L CB -0.520 41.311 42.059 -0.379 0.000 0.903 639 L HN 0.389 nan 8.230 nan 0.000 0.435 640 H N -0.294 118.467 119.070 -0.515 0.000 2.594 640 H HA 0.204 4.760 4.556 -0.000 0.000 0.279 640 H C 0.251 175.417 175.328 -0.271 0.000 1.042 640 H CA -0.194 55.541 56.048 -0.521 0.000 1.177 640 H CB 0.494 29.642 29.762 -1.023 0.000 1.524 640 H HN 0.170 nan 8.280 nan 0.000 0.537 641 R N 1.172 121.642 120.500 -0.051 0.000 3.387 641 R HA -0.208 4.132 4.340 -0.000 0.000 0.254 641 R C -0.023 176.294 176.300 0.027 0.000 1.006 641 R CA 0.710 56.833 56.100 0.039 0.000 0.677 641 R CB -1.393 28.893 30.300 -0.023 0.000 1.063 641 R HN 0.295 nan 8.270 nan 0.000 0.453 642 K N 0.913 121.340 120.400 0.045 0.000 2.482 642 K HA 0.400 4.719 4.320 -0.000 0.000 0.251 642 K C -0.729 175.958 176.600 0.146 0.000 0.936 642 K CA -0.763 55.576 56.287 0.087 0.000 0.791 642 K CB 1.216 33.783 32.500 0.112 0.000 1.213 642 K HN 0.042 nan 8.250 nan 0.000 0.428 643 L N 5.086 126.363 121.223 0.091 0.000 2.326 643 L HA 0.391 4.731 4.340 -0.000 0.000 0.278 643 L C 0.050 176.990 176.870 0.116 0.000 1.092 643 L CA -0.718 54.176 54.840 0.090 0.000 0.810 643 L CB 0.732 42.783 42.059 -0.013 0.000 1.153 643 L HN 0.523 nan 8.230 nan 0.000 0.439 644 L N 0.000 121.304 121.223 0.136 0.000 2.949 644 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 644 L CA 0.000 54.903 54.840 0.104 0.000 0.813 644 L CB 0.000 42.115 42.059 0.094 0.000 0.961 644 L HN 0.000 nan 8.230 nan 0.000 0.502