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 2oex_1_A DATA FIRST_RESID 361 DATA SEQUENCE VSVQQSLAAY NQRKADLVNR SIAQXREATT LANGVLASLN LPAAIEDVSG DATA SEQUENCE DTVPQSILTK SRSVIEQGGI QTVDQLIKEL PELLQRNREI LDESLRLLDE DATA SEQUENCE EEATDNDLRA KFKERWQRTP SNELYKPLRA EGTNFRTVLD KAVQADGQVK DATA SEQUENCE ECYQSHRDTI VLLCKPEPEL NAAIPSANPA KTXQGSEVVN VLKSLLSNLD DATA SEQUENCE EVKKEREGLE NDLKSVNFDX TSKFLTALAQ DGVINEEALS VTELDRVYGG DATA SEQUENCE LTTKVQESLK KQEGLLKNIQ VSHQEFSKXK QSNNEANLRE EVLKNLATAY DATA SEQUENCE DNFVELVANL KEGTKFYNEL TEILVRFQNK CSDIVFARKT ER 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 361 V HA 0.000 nan 4.120 nan 0.000 0.244 361 V C 0.000 176.060 176.094 -0.056 0.000 1.182 361 V CA 0.000 62.277 62.300 -0.038 0.000 1.235 361 V CB 0.000 31.803 31.823 -0.034 0.000 1.184 362 S N 3.120 118.782 115.700 -0.063 0.000 2.610 362 S HA 0.610 5.080 4.470 -0.000 0.000 0.273 362 S C 1.060 175.588 174.600 -0.120 0.000 1.274 362 S CA -0.252 57.905 58.200 -0.071 0.000 1.023 362 S CB 2.013 65.183 63.200 -0.050 0.000 0.962 362 S HN 0.466 nan 8.310 nan 0.000 0.523 363 V N 2.381 122.224 119.914 -0.118 0.000 2.270 363 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 363 V C 2.846 178.844 176.094 -0.159 0.000 1.043 363 V CA 1.846 64.045 62.300 -0.168 0.000 1.014 363 V CB -1.131 30.634 31.823 -0.097 0.000 0.645 363 V HN 0.898 nan 8.190 nan 0.000 0.447 364 Q N 0.741 120.490 119.800 -0.086 0.000 2.045 364 Q HA -0.351 3.989 4.340 -0.000 0.000 0.206 364 Q C 2.205 178.171 176.000 -0.057 0.000 0.991 364 Q CA 2.432 58.204 55.803 -0.052 0.000 0.851 364 Q CB -0.876 27.845 28.738 -0.027 0.000 0.911 364 Q HN 0.792 nan 8.270 nan 0.000 0.418 365 Q N 0.782 120.541 119.800 -0.068 0.000 2.096 365 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 365 Q C 2.020 177.971 176.000 -0.083 0.000 0.982 365 Q CA 1.858 57.626 55.803 -0.058 0.000 0.850 365 Q CB 0.054 28.759 28.738 -0.055 0.000 0.901 365 Q HN 0.352 nan 8.270 nan 0.000 0.422 366 S N 0.449 116.037 115.700 -0.187 0.000 2.423 366 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 366 S C 1.782 176.245 174.600 -0.228 0.000 1.014 366 S CA 0.720 58.727 58.200 -0.322 0.000 0.965 366 S CB -0.041 62.742 63.200 -0.695 0.000 0.785 366 S HN 0.349 nan 8.310 nan 0.000 0.495 367 L N 0.845 121.997 121.223 -0.118 0.000 2.127 367 L HA 0.030 4.369 4.340 -0.000 0.000 0.203 367 L C 2.810 179.790 176.870 0.184 0.000 1.080 367 L CA 0.885 55.801 54.840 0.128 0.000 0.768 367 L CB -0.729 41.385 42.059 0.091 0.000 0.924 367 L HN 0.304 nan 8.230 nan 0.000 0.444 368 A N 0.484 123.355 122.820 0.085 0.000 1.903 368 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 368 A C 2.505 180.143 177.584 0.090 0.000 1.191 368 A CA 2.235 54.316 52.037 0.074 0.000 0.638 368 A CB -0.841 18.178 19.000 0.032 0.000 0.823 368 A HN 0.432 nan 8.150 nan 0.000 0.451 369 A N -1.481 121.394 122.820 0.093 0.000 1.858 369 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 369 A C 2.181 179.862 177.584 0.161 0.000 1.190 369 A CA 1.804 53.902 52.037 0.102 0.000 0.617 369 A CB -1.000 18.053 19.000 0.088 0.000 0.827 369 A HN 0.863 nan 8.150 nan 0.000 0.443 370 Y N 1.078 121.477 120.300 0.165 0.000 2.128 370 Y HA -0.282 4.268 4.550 -0.000 0.000 0.284 370 Y C 2.077 178.059 175.900 0.137 0.000 1.154 370 Y CA 2.376 60.600 58.100 0.205 0.000 1.149 370 Y CB -0.645 38.024 38.460 0.348 0.000 0.976 370 Y HN 0.410 nan 8.280 nan 0.000 0.505 371 N N -0.560 118.218 118.700 0.131 0.000 2.309 371 N HA -0.173 4.566 4.740 -0.000 0.000 0.182 371 N C 1.772 177.237 175.510 -0.074 0.000 1.018 371 N CA 0.948 53.998 53.050 0.001 0.000 0.876 371 N CB -0.094 38.473 38.487 0.133 0.000 0.972 371 N HN 0.347 nan 8.380 nan 0.000 0.434 372 Q N 0.629 120.407 119.800 -0.037 0.000 2.079 372 Q HA -0.005 4.335 4.340 -0.000 0.000 0.200 372 Q C 1.880 177.821 176.000 -0.098 0.000 0.974 372 Q CA 1.220 56.992 55.803 -0.051 0.000 0.840 372 Q CB -0.094 28.632 28.738 -0.020 0.000 0.898 372 Q HN 0.370 nan 8.270 nan 0.000 0.430 373 R N 0.497 120.924 120.500 -0.122 0.000 2.080 373 R HA -0.167 4.173 4.340 -0.000 0.000 0.236 373 R C 2.375 178.544 176.300 -0.219 0.000 1.137 373 R CA 1.806 57.820 56.100 -0.144 0.000 0.943 373 R CB -0.326 29.900 30.300 -0.124 0.000 0.846 373 R HN 0.189 nan 8.270 nan 0.000 0.431 374 K N 0.654 120.849 120.400 -0.342 0.000 2.063 374 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 374 K C 2.075 178.512 176.600 -0.271 0.000 1.048 374 K CA 1.626 57.701 56.287 -0.353 0.000 0.928 374 K CB -0.168 32.097 32.500 -0.392 0.000 0.713 374 K HN 0.166 nan 8.250 nan 0.000 0.442 375 A N 1.853 124.566 122.820 -0.178 0.000 1.851 375 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 375 A C 1.769 179.274 177.584 -0.133 0.000 1.195 375 A CA 2.089 54.052 52.037 -0.124 0.000 0.622 375 A CB -0.905 18.052 19.000 -0.072 0.000 0.831 375 A HN 0.487 nan 8.150 nan 0.000 0.444 376 D N -0.260 120.066 120.400 -0.123 0.000 2.137 376 D HA -0.218 4.422 4.640 -0.000 0.000 0.189 376 D C 1.957 178.178 176.300 -0.132 0.000 0.998 376 D CA 1.646 55.581 54.000 -0.107 0.000 0.839 376 D CB -0.730 40.016 40.800 -0.090 0.000 0.962 376 D HN 0.425 nan 8.370 nan 0.000 0.446 377 L N 0.449 121.569 121.223 -0.173 0.000 1.997 377 L HA -0.241 4.099 4.340 -0.000 0.000 0.216 377 L C 2.319 179.051 176.870 -0.230 0.000 1.074 377 L CA 1.413 56.132 54.840 -0.203 0.000 0.763 377 L CB -0.315 41.586 42.059 -0.262 0.000 0.890 377 L HN -0.067 nan 8.230 nan 0.000 0.434 378 V N 0.761 120.496 119.914 -0.299 0.000 2.233 378 V HA -0.335 3.784 4.120 -0.000 0.000 0.247 378 V C 2.366 178.380 176.094 -0.132 0.000 1.050 378 V CA 2.308 64.467 62.300 -0.234 0.000 1.010 378 V CB -0.985 30.707 31.823 -0.219 0.000 0.637 378 V HN 0.563 nan 8.190 nan 0.000 0.444 379 N N -0.086 118.547 118.700 -0.113 0.000 2.205 379 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 379 N C 1.928 177.394 175.510 -0.074 0.000 1.015 379 N CA 1.588 54.589 53.050 -0.080 0.000 0.862 379 N CB -0.520 37.924 38.487 -0.071 0.000 0.986 379 N HN 0.543 nan 8.380 nan 0.000 0.429 380 R N 0.619 121.070 120.500 -0.083 0.000 2.075 380 R HA 0.041 4.381 4.340 -0.000 0.000 0.232 380 R C 1.867 178.131 176.300 -0.060 0.000 1.126 380 R CA 1.447 57.506 56.100 -0.068 0.000 0.963 380 R CB -0.106 30.153 30.300 -0.069 0.000 0.858 380 R HN 0.035 nan 8.270 nan 0.000 0.435 381 S N 0.995 116.654 115.700 -0.068 0.000 2.368 381 S HA -0.077 4.393 4.470 -0.000 0.000 0.225 381 S C 1.950 176.525 174.600 -0.041 0.000 1.030 381 S CA 1.340 59.508 58.200 -0.052 0.000 0.999 381 S CB -0.181 62.984 63.200 -0.058 0.000 0.844 381 S HN 0.304 nan 8.310 nan 0.000 0.459 382 I N 1.709 122.251 120.570 -0.046 0.000 2.179 382 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 382 I C 2.712 178.808 176.117 -0.036 0.000 1.088 382 I CA 1.176 62.454 61.300 -0.036 0.000 1.357 382 I CB -0.514 37.464 38.000 -0.037 0.000 1.051 382 I HN 0.275 nan 8.210 nan 0.000 0.409 383 A N -0.094 122.701 122.820 -0.042 0.000 2.019 383 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 383 A C 1.538 179.101 177.584 -0.034 0.000 1.164 383 A CA 0.940 52.953 52.037 -0.041 0.000 0.644 383 A CB -0.501 18.471 19.000 -0.046 0.000 0.805 383 A HN 0.446 nan 8.150 nan 0.000 0.449 387 E N 1.941 122.126 120.200 -0.025 0.000 2.097 387 E HA -0.198 4.151 4.350 -0.000 0.000 0.196 387 E C 1.574 178.165 176.600 -0.016 0.000 1.000 387 E CA 1.801 58.188 56.400 -0.022 0.000 0.804 387 E CB 0.006 29.692 29.700 -0.023 0.000 0.740 387 E HN 0.371 nan 8.360 nan 0.000 0.454 388 A N 0.418 123.229 122.820 -0.014 0.000 1.897 388 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 388 A C 2.413 179.992 177.584 -0.008 0.000 1.181 388 A CA 1.803 53.834 52.037 -0.010 0.000 0.620 388 A CB -0.845 18.150 19.000 -0.009 0.000 0.821 388 A HN 0.362 nan 8.150 nan 0.000 0.443 389 T N -0.010 114.540 114.554 -0.008 0.000 2.674 389 T HA -0.129 4.221 4.350 -0.000 0.000 0.265 389 T C 2.028 176.726 174.700 -0.003 0.000 1.039 389 T CA 2.028 64.125 62.100 -0.004 0.000 1.150 389 T CB -0.633 68.233 68.868 -0.004 0.000 0.864 389 T HN 0.552 nan 8.240 nan 0.000 0.427 390 T N 2.407 116.954 114.554 -0.010 0.000 2.721 390 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 390 T C 1.867 176.564 174.700 -0.006 0.000 1.038 390 T CA 1.135 63.228 62.100 -0.011 0.000 1.145 390 T CB -0.440 68.416 68.868 -0.019 0.000 0.858 390 T HN 0.280 nan 8.240 nan 0.000 0.459 391 L N 0.292 121.511 121.223 -0.006 0.000 2.095 391 L HA 0.101 4.441 4.340 -0.000 0.000 0.204 391 L C 2.715 179.583 176.870 -0.003 0.000 1.080 391 L CA 1.236 56.073 54.840 -0.004 0.000 0.759 391 L CB -0.555 41.501 42.059 -0.006 0.000 0.914 391 L HN 0.251 nan 8.230 nan 0.000 0.439 392 A N 0.484 123.303 122.820 -0.002 0.000 1.883 392 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 392 A C 1.941 179.527 177.584 0.003 0.000 1.186 392 A CA 2.044 54.080 52.037 -0.001 0.000 0.624 392 A CB -0.836 18.164 19.000 0.001 0.000 0.822 392 A HN 0.590 nan 8.150 nan 0.000 0.444 393 N N 0.194 118.900 118.700 0.011 0.000 2.223 393 N HA -0.107 4.633 4.740 -0.000 0.000 0.185 393 N C 1.773 177.292 175.510 0.016 0.000 1.016 393 N CA 1.366 54.429 53.050 0.022 0.000 0.863 393 N CB -0.783 37.724 38.487 0.033 0.000 0.983 393 N HN 0.504 nan 8.380 nan 0.000 0.429 394 G N 0.619 109.423 108.800 0.007 0.000 2.421 394 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 394 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 394 G C 1.706 176.605 174.900 -0.001 0.000 1.171 394 G CA 0.706 45.809 45.100 0.006 0.000 0.775 394 G HN 0.201 nan 8.290 nan 0.000 0.543 395 V N 1.019 120.928 119.914 -0.008 0.000 2.358 395 V HA -0.079 4.041 4.120 -0.000 0.000 0.246 395 V C 2.925 178.998 176.094 -0.035 0.000 1.047 395 V CA 1.227 63.513 62.300 -0.023 0.000 1.035 395 V CB -0.395 31.413 31.823 -0.025 0.000 0.658 395 V HN 0.330 nan 8.190 nan 0.000 0.452 396 L N 0.113 121.323 121.223 -0.022 0.000 2.012 396 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 396 L C 2.768 179.628 176.870 -0.015 0.000 1.073 396 L CA 1.847 56.674 54.840 -0.023 0.000 0.748 396 L CB -0.950 41.105 42.059 -0.006 0.000 0.891 396 L HN 0.395 nan 8.230 nan 0.000 0.431 397 A N 0.359 123.180 122.820 0.002 0.000 1.877 397 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 397 A C 2.502 180.090 177.584 0.006 0.000 1.186 397 A CA 2.026 54.072 52.037 0.015 0.000 0.620 397 A CB -0.794 18.223 19.000 0.028 0.000 0.822 397 A HN 0.534 nan 8.150 nan 0.000 0.443 398 S N -0.448 115.247 115.700 -0.008 0.000 2.465 398 S HA -0.023 4.447 4.470 -0.000 0.000 0.241 398 S C 1.373 175.947 174.600 -0.044 0.000 1.000 398 S CA 1.469 59.660 58.200 -0.016 0.000 0.964 398 S CB -0.465 62.723 63.200 -0.020 0.000 0.763 398 S HN 0.448 nan 8.310 nan 0.000 0.512 399 L N 0.519 121.696 121.223 -0.077 0.000 2.693 399 L HA 0.341 4.681 4.340 -0.000 0.000 0.235 399 L C 0.862 177.740 176.870 0.014 0.000 1.127 399 L CA 0.066 54.812 54.840 -0.156 0.000 0.914 399 L CB -0.486 41.351 42.059 -0.369 0.000 1.193 399 L HN 0.297 nan 8.230 nan 0.000 0.502 400 N N 1.103 119.825 118.700 0.037 0.000 2.741 400 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 400 N C -0.678 174.874 175.510 0.070 0.000 1.115 400 N CA 0.737 53.832 53.050 0.075 0.000 0.724 400 N CB -1.327 37.236 38.487 0.126 0.000 1.090 400 N HN 0.289 nan 8.380 nan 0.000 0.558 401 L N 0.217 121.458 121.223 0.030 0.000 2.317 401 L HA 0.491 4.831 4.340 -0.000 0.000 0.281 401 L C -1.071 175.793 176.870 -0.010 0.000 1.024 401 L CA -1.702 53.139 54.840 0.002 0.000 0.810 401 L CB 1.492 43.543 42.059 -0.012 0.000 1.240 401 L HN -0.121 nan 8.230 nan 0.000 0.427 402 P HA 0.017 nan 4.420 nan 0.000 0.245 402 P C 1.126 178.406 177.300 -0.033 0.000 1.206 402 P CA 0.328 63.404 63.100 -0.040 0.000 0.781 402 P CB 0.437 32.108 31.700 -0.047 0.000 0.994 403 A N 1.685 124.500 122.820 -0.009 0.000 1.884 403 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 403 A C 2.472 180.074 177.584 0.029 0.000 1.197 403 A CA 2.712 54.753 52.037 0.007 0.000 0.637 403 A CB -1.645 17.367 19.000 0.019 0.000 0.827 403 A HN 0.247 nan 8.150 nan 0.000 0.450 404 A N 0.374 123.235 122.820 0.068 0.000 1.927 404 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 404 A C 2.034 179.673 177.584 0.091 0.000 1.185 404 A CA 1.896 54.025 52.037 0.153 0.000 0.639 404 A CB -0.960 18.236 19.000 0.326 0.000 0.820 404 A HN 1.123 nan 8.150 nan 0.000 0.451 405 I N -3.854 116.663 120.570 -0.087 0.000 3.564 405 I HA 0.100 4.270 4.170 -0.000 0.000 0.294 405 I C 1.242 177.327 176.117 -0.054 0.000 1.289 405 I CA 1.038 62.242 61.300 -0.160 0.000 1.325 405 I CB -0.131 37.682 38.000 -0.312 0.000 1.039 405 I HN 0.224 nan 8.210 nan 0.000 0.474 406 E N 0.661 120.848 120.200 -0.021 0.000 2.476 406 E HA 0.005 4.354 4.350 -0.000 0.000 0.199 406 E C 0.012 176.618 176.600 0.010 0.000 1.021 406 E CA -0.000 56.393 56.400 -0.011 0.000 0.907 406 E CB 0.321 30.009 29.700 -0.020 0.000 0.974 406 E HN 0.304 nan 8.360 nan 0.000 0.489 407 D N 1.370 121.791 120.400 0.034 0.000 2.741 407 D HA -0.005 4.635 4.640 -0.000 0.000 0.233 407 D C 0.904 177.231 176.300 0.044 0.000 1.160 407 D CA -0.101 53.923 54.000 0.040 0.000 1.003 407 D CB 0.643 41.477 40.800 0.057 0.000 1.064 407 D HN -0.047 nan 8.370 nan 0.000 0.503 408 V N 1.779 121.711 119.914 0.031 0.000 2.307 408 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 408 V C 2.031 178.138 176.094 0.022 0.000 1.045 408 V CA 2.686 65.003 62.300 0.029 0.000 1.024 408 V CB -0.337 31.498 31.823 0.021 0.000 0.651 408 V HN 0.531 nan 8.190 nan 0.000 0.449 409 S N 0.273 115.982 115.700 0.016 0.000 2.355 409 S HA 0.067 4.537 4.470 -0.000 0.000 0.222 409 S C 2.019 176.627 174.600 0.013 0.000 1.031 409 S CA 1.493 59.700 58.200 0.012 0.000 0.993 409 S CB -0.828 62.376 63.200 0.008 0.000 0.859 409 S HN 1.980 nan 8.310 nan 0.000 0.453 410 G N 2.104 110.914 108.800 0.016 0.000 2.168 410 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.263 410 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.263 410 G C 0.099 175.006 174.900 0.011 0.000 0.977 410 G CA 0.777 45.887 45.100 0.016 0.000 0.659 410 G HN 0.966 nan 8.290 nan 0.000 0.533 411 D N -0.632 119.773 120.400 0.008 0.000 2.712 411 D HA 0.334 4.974 4.640 -0.000 0.000 0.300 411 D C 0.547 176.849 176.300 0.004 0.000 1.521 411 D CA 0.738 54.741 54.000 0.006 0.000 0.790 411 D CB -0.323 40.480 40.800 0.004 0.000 1.155 411 D HN 0.751 nan 8.370 nan 0.000 0.456 412 T N -2.644 111.912 114.554 0.004 0.000 2.883 412 T HA 0.576 4.926 4.350 -0.000 0.000 0.296 412 T C 0.013 174.713 174.700 -0.000 0.000 1.117 412 T CA -0.735 61.366 62.100 0.001 0.000 1.006 412 T CB 1.606 70.474 68.868 -0.001 0.000 1.191 412 T HN 0.326 nan 8.240 nan 0.000 0.508 413 V N -0.390 119.522 119.914 -0.005 0.000 2.479 413 V HA 0.441 4.561 4.120 -0.000 0.000 0.281 413 V C -2.618 173.469 176.094 -0.011 0.000 1.031 413 V CA -1.567 60.728 62.300 -0.009 0.000 1.038 413 V CB -0.726 31.089 31.823 -0.014 0.000 0.981 413 V HN 0.743 nan 8.190 nan 0.000 0.478 414 P HA 0.074 nan 4.420 nan 0.000 0.266 414 P C 0.743 178.027 177.300 -0.027 0.000 1.193 414 P CA 0.050 63.142 63.100 -0.013 0.000 0.770 414 P CB 0.507 32.203 31.700 -0.008 0.000 0.836 415 Q N 1.639 121.421 119.800 -0.029 0.000 2.050 415 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 415 Q C 2.105 178.072 176.000 -0.056 0.000 0.980 415 Q CA 2.349 58.130 55.803 -0.037 0.000 0.840 415 Q CB -1.080 27.639 28.738 -0.032 0.000 0.898 415 Q HN 0.680 nan 8.270 nan 0.000 0.424 416 S N 1.025 116.688 115.700 -0.061 0.000 2.365 416 S HA -0.158 4.311 4.470 -0.000 0.000 0.225 416 S C 1.996 176.521 174.600 -0.125 0.000 1.039 416 S CA 1.304 59.451 58.200 -0.089 0.000 1.033 416 S CB -0.539 62.615 63.200 -0.077 0.000 0.887 416 S HN 0.262 nan 8.310 nan 0.000 0.447 417 I N 1.206 121.719 120.570 -0.096 0.000 2.335 417 I HA -0.090 4.080 4.170 -0.000 0.000 0.251 417 I C 2.463 178.521 176.117 -0.098 0.000 1.129 417 I CA 0.967 62.209 61.300 -0.097 0.000 1.402 417 I CB -1.241 36.729 38.000 -0.050 0.000 1.069 417 I HN 0.334 nan 8.210 nan 0.000 0.424 418 L N 0.763 121.940 121.223 -0.078 0.000 2.044 418 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 418 L C 2.527 179.347 176.870 -0.083 0.000 1.075 418 L CA 1.971 56.772 54.840 -0.066 0.000 0.747 418 L CB -1.045 40.986 42.059 -0.046 0.000 0.903 418 L HN 0.128 nan 8.230 nan 0.000 0.435 419 T N -0.250 114.246 114.554 -0.097 0.000 2.665 419 T HA -0.263 4.087 4.350 -0.000 0.000 0.268 419 T C 1.913 176.514 174.700 -0.165 0.000 1.035 419 T CA 1.953 63.988 62.100 -0.108 0.000 1.151 419 T CB -0.181 68.621 68.868 -0.110 0.000 0.862 419 T HN 0.305 nan 8.240 nan 0.000 0.438 420 K N 0.733 120.964 120.400 -0.281 0.000 2.026 420 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 420 K C 2.798 179.282 176.600 -0.194 0.000 1.048 420 K CA 1.442 57.428 56.287 -0.502 0.000 0.929 420 K CB -0.326 31.744 32.500 -0.716 0.000 0.713 420 K HN 0.216 nan 8.250 nan 0.000 0.439 421 S N 0.795 116.421 115.700 -0.122 0.000 2.356 421 S HA -0.160 4.310 4.470 -0.000 0.000 0.223 421 S C 1.954 176.519 174.600 -0.057 0.000 1.032 421 S CA 1.243 59.402 58.200 -0.068 0.000 1.005 421 S CB -0.065 63.102 63.200 -0.056 0.000 0.867 421 S HN 0.202 nan 8.310 nan 0.000 0.449 422 R N 0.768 121.237 120.500 -0.051 0.000 2.096 422 R HA -0.096 4.244 4.340 -0.000 0.000 0.240 422 R C 2.857 179.148 176.300 -0.014 0.000 1.139 422 R CA 1.757 57.839 56.100 -0.031 0.000 0.952 422 R CB -0.834 29.450 30.300 -0.027 0.000 0.854 422 R HN 0.575 nan 8.270 nan 0.000 0.436 423 S N 0.382 116.084 115.700 0.004 0.000 2.353 423 S HA -0.150 4.320 4.470 -0.000 0.000 0.222 423 S C 2.094 176.727 174.600 0.056 0.000 1.035 423 S CA 1.724 59.966 58.200 0.071 0.000 1.025 423 S CB -0.352 62.943 63.200 0.157 0.000 0.902 423 S HN 0.146 nan 8.310 nan 0.000 0.440 424 V N 1.943 121.841 119.914 -0.027 0.000 2.324 424 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 424 V C 2.411 178.384 176.094 -0.201 0.000 1.060 424 V CA 2.256 64.359 62.300 -0.328 0.000 1.042 424 V CB -0.762 30.773 31.823 -0.480 0.000 0.650 424 V HN 0.550 nan 8.190 nan 0.000 0.450 425 I N 0.264 120.774 120.570 -0.100 0.000 2.286 425 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 425 I C 2.538 178.651 176.117 -0.006 0.000 1.115 425 I CA 1.767 63.038 61.300 -0.049 0.000 1.392 425 I CB -0.403 37.576 38.000 -0.034 0.000 1.065 425 I HN 0.385 nan 8.210 nan 0.000 0.418 426 E N 1.430 121.637 120.200 0.011 0.000 2.333 426 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 426 E C 1.523 178.158 176.600 0.060 0.000 1.007 426 E CA 1.369 57.790 56.400 0.035 0.000 0.845 426 E CB -0.139 29.585 29.700 0.040 0.000 0.766 426 E HN 0.534 nan 8.360 nan 0.000 0.507 427 Q N -0.893 118.957 119.800 0.083 0.000 2.201 427 Q HA 0.293 4.633 4.340 -0.000 0.000 0.236 427 Q C 0.521 176.613 176.000 0.154 0.000 0.857 427 Q CA 0.182 56.074 55.803 0.149 0.000 1.025 427 Q CB 0.786 29.695 28.738 0.284 0.000 1.124 427 Q HN 0.408 nan 8.270 nan 0.000 0.473 428 G N 0.396 109.247 108.800 0.085 0.000 2.168 428 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.263 428 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.263 428 G C 0.735 175.684 174.900 0.082 0.000 0.977 428 G CA 0.205 45.350 45.100 0.076 0.000 0.659 428 G HN 0.740 nan 8.290 nan 0.000 0.533 429 G N -0.097 108.730 108.800 0.046 0.000 2.632 429 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.322 429 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.322 429 G C 1.097 176.085 174.900 0.148 0.000 1.326 429 G CA 0.945 46.032 45.100 -0.021 0.000 0.986 429 G HN 1.234 nan 8.290 nan 0.000 0.541 430 I N 1.471 122.114 120.570 0.121 0.000 2.850 430 I HA -0.044 4.126 4.170 -0.000 0.000 0.266 430 I C 2.728 178.943 176.117 0.163 0.000 1.257 430 I CA 2.231 63.647 61.300 0.194 0.000 1.465 430 I CB -0.173 37.924 38.000 0.162 0.000 1.091 430 I HN 0.610 nan 8.210 nan 0.000 0.467 431 Q N -0.483 119.386 119.800 0.116 0.000 2.049 431 Q HA -0.183 4.157 4.340 -0.000 0.000 0.198 431 Q C 2.067 178.114 176.000 0.078 0.000 0.971 431 Q CA 2.065 57.919 55.803 0.086 0.000 0.833 431 Q CB -0.048 28.727 28.738 0.062 0.000 0.896 431 Q HN 0.429 nan 8.270 nan 0.000 0.434 432 T N 0.791 115.404 114.554 0.099 0.000 2.624 432 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 432 T C 1.898 176.603 174.700 0.009 0.000 1.041 432 T CA 2.010 64.152 62.100 0.071 0.000 1.159 432 T CB -0.426 68.517 68.868 0.124 0.000 0.863 432 T HN 0.183 nan 8.240 nan 0.000 0.434 433 V N 1.791 121.714 119.914 0.015 0.000 2.343 433 V HA -0.154 3.966 4.120 -0.000 0.000 0.247 433 V C 2.331 178.318 176.094 -0.178 0.000 1.051 433 V CA 1.709 63.912 62.300 -0.163 0.000 1.036 433 V CB -0.741 30.936 31.823 -0.242 0.000 0.654 433 V HN 0.340 nan 8.190 nan 0.000 0.451 434 D N 0.673 121.055 120.400 -0.028 0.000 2.092 434 D HA -0.222 4.418 4.640 -0.000 0.000 0.193 434 D C 2.432 178.729 176.300 -0.006 0.000 0.994 434 D CA 2.018 56.031 54.000 0.022 0.000 0.828 434 D CB -0.447 40.410 40.800 0.095 0.000 0.963 434 D HN 0.775 nan 8.370 nan 0.000 0.450 435 Q N 0.357 120.157 119.800 -0.000 0.000 2.084 435 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 435 Q C 2.385 178.371 176.000 -0.023 0.000 0.978 435 Q CA 1.028 56.829 55.803 -0.004 0.000 0.844 435 Q CB -0.602 28.139 28.738 0.005 0.000 0.898 435 Q HN 0.282 nan 8.270 nan 0.000 0.426 436 L N 0.258 121.453 121.223 -0.045 0.000 2.046 436 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 436 L C 2.552 179.389 176.870 -0.055 0.000 1.077 436 L CA 0.695 55.502 54.840 -0.054 0.000 0.747 436 L CB -0.457 41.553 42.059 -0.081 0.000 0.896 436 L HN 0.310 nan 8.230 nan 0.000 0.432 437 I N 0.280 120.798 120.570 -0.088 0.000 2.226 437 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 437 I C 2.564 178.668 176.117 -0.021 0.000 1.100 437 I CA 1.452 62.713 61.300 -0.065 0.000 1.374 437 I CB -0.930 37.011 38.000 -0.098 0.000 1.057 437 I HN 0.248 nan 8.210 nan 0.000 0.413 438 K N 1.615 122.007 120.400 -0.013 0.000 2.063 438 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 438 K C 1.913 178.505 176.600 -0.013 0.000 1.048 438 K CA 1.838 58.123 56.287 -0.003 0.000 0.928 438 K CB -0.067 32.435 32.500 0.003 0.000 0.713 438 K HN 0.596 nan 8.250 nan 0.000 0.442 439 E N -0.213 119.975 120.200 -0.020 0.000 2.452 439 E HA -0.043 4.307 4.350 -0.000 0.000 0.197 439 E C 1.874 178.445 176.600 -0.049 0.000 1.022 439 E CA -0.036 56.345 56.400 -0.031 0.000 0.890 439 E CB -0.107 29.578 29.700 -0.025 0.000 0.918 439 E HN 0.206 nan 8.360 nan 0.000 0.496 440 L N 1.172 122.378 121.223 -0.029 0.000 1.989 440 L HA -0.086 4.254 4.340 -0.000 0.000 0.211 440 L C -0.380 176.418 176.870 -0.120 0.000 1.071 440 L CA 1.910 56.736 54.840 -0.024 0.000 0.749 440 L CB -1.386 40.711 42.059 0.062 0.000 0.890 440 L HN 0.190 nan 8.230 nan 0.000 0.431 441 P HA -0.107 nan 4.420 nan 0.000 0.226 441 P C 1.119 178.336 177.300 -0.139 0.000 1.153 441 P CA 0.918 63.963 63.100 -0.092 0.000 0.777 441 P CB -0.009 31.673 31.700 -0.030 0.000 0.794 442 E N -0.610 119.513 120.200 -0.129 0.000 2.112 442 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 442 E C 1.616 178.108 176.600 -0.181 0.000 0.979 442 E CA 0.773 57.101 56.400 -0.121 0.000 0.814 442 E CB -0.657 28.995 29.700 -0.080 0.000 0.762 442 E HN 0.188 nan 8.360 nan 0.000 0.460 443 L N 1.343 122.408 121.223 -0.263 0.000 2.056 443 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 443 L C 2.385 178.907 176.870 -0.581 0.000 1.078 443 L CA 1.160 55.784 54.840 -0.359 0.000 0.749 443 L CB -0.907 40.944 42.059 -0.347 0.000 0.901 443 L HN 0.158 nan 8.230 nan 0.000 0.433 444 L N -0.817 119.886 121.223 -0.867 0.000 1.997 444 L HA -0.338 4.002 4.340 -0.000 0.000 0.216 444 L C 2.584 179.313 176.870 -0.235 0.000 1.074 444 L CA 1.701 56.140 54.840 -0.668 0.000 0.763 444 L CB -0.166 41.690 42.059 -0.339 0.000 0.890 444 L HN 0.358 nan 8.230 nan 0.000 0.434 445 Q N -0.154 119.540 119.800 -0.176 0.000 2.297 445 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 445 Q C 2.167 178.114 176.000 -0.087 0.000 0.962 445 Q CA 1.400 57.147 55.803 -0.093 0.000 0.879 445 Q CB -0.154 28.541 28.738 -0.071 0.000 0.947 445 Q HN 0.394 nan 8.270 nan 0.000 0.462 446 R N -0.523 119.907 120.500 -0.117 0.000 2.090 446 R HA -0.063 4.277 4.340 -0.000 0.000 0.228 446 R C 1.441 177.691 176.300 -0.084 0.000 1.110 446 R CA 1.333 57.378 56.100 -0.092 0.000 0.973 446 R CB -0.060 30.181 30.300 -0.099 0.000 0.869 446 R HN 0.310 nan 8.270 nan 0.000 0.440 447 N N 0.990 119.634 118.700 -0.093 0.000 2.120 447 N HA -0.212 4.528 4.740 -0.000 0.000 0.188 447 N C 1.797 177.269 175.510 -0.064 0.000 1.024 447 N CA 1.297 54.303 53.050 -0.073 0.000 0.852 447 N CB -0.330 38.147 38.487 -0.017 0.000 1.003 447 N HN 0.265 nan 8.380 nan 0.000 0.424 448 R N 1.512 121.991 120.500 -0.036 0.000 2.091 448 R HA -0.081 4.258 4.340 -0.000 0.000 0.238 448 R C 1.816 178.100 176.300 -0.027 0.000 1.136 448 R CA 1.411 57.500 56.100 -0.019 0.000 0.959 448 R CB -0.043 30.256 30.300 -0.002 0.000 0.856 448 R HN 0.298 nan 8.270 nan 0.000 0.437 449 E N -0.003 120.176 120.200 -0.035 0.000 2.110 449 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 449 E C 2.005 178.587 176.600 -0.030 0.000 0.988 449 E CA 1.505 57.887 56.400 -0.030 0.000 0.804 449 E CB -0.076 29.604 29.700 -0.034 0.000 0.745 449 E HN 0.462 nan 8.360 nan 0.000 0.458 450 I N 0.622 121.164 120.570 -0.046 0.000 2.353 450 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 450 I C 2.410 178.511 176.117 -0.027 0.000 1.119 450 I CA 0.347 61.620 61.300 -0.044 0.000 1.417 450 I CB -0.003 37.957 38.000 -0.066 0.000 1.078 450 I HN 0.118 nan 8.210 nan 0.000 0.421 451 L N 0.678 121.872 121.223 -0.048 0.000 2.056 451 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 451 L C 1.921 178.817 176.870 0.042 0.000 1.078 451 L CA 1.978 56.810 54.840 -0.014 0.000 0.749 451 L CB -0.616 41.398 42.059 -0.076 0.000 0.901 451 L HN 0.132 nan 8.230 nan 0.000 0.433 452 D N -0.353 120.058 120.400 0.017 0.000 2.104 452 D HA -0.242 4.398 4.640 -0.000 0.000 0.194 452 D C 2.041 178.350 176.300 0.016 0.000 0.994 452 D CA 1.564 55.578 54.000 0.022 0.000 0.830 452 D CB -0.126 40.680 40.800 0.011 0.000 0.959 452 D HN 0.502 nan 8.370 nan 0.000 0.452 453 E N 0.938 121.140 120.200 0.003 0.000 2.085 453 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 453 E C 1.928 178.520 176.600 -0.013 0.000 0.994 453 E CA 1.548 57.943 56.400 -0.009 0.000 0.801 453 E CB -0.220 29.470 29.700 -0.017 0.000 0.743 453 E HN 0.004 nan 8.360 nan 0.000 0.453 454 S N 0.373 116.078 115.700 0.007 0.000 2.369 454 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 454 S C 1.883 176.470 174.600 -0.022 0.000 1.043 454 S CA 1.615 59.811 58.200 -0.006 0.000 1.074 454 S CB -0.552 62.732 63.200 0.139 0.000 0.962 454 S HN 0.328 nan 8.310 nan 0.000 0.433 455 L N 0.759 122.014 121.223 0.053 0.000 2.275 455 L HA -0.043 4.297 4.340 -0.000 0.000 0.215 455 L C 2.704 179.565 176.870 -0.016 0.000 1.119 455 L CA 0.880 55.742 54.840 0.037 0.000 0.790 455 L CB -0.436 41.674 42.059 0.085 0.000 0.919 455 L HN 0.271 nan 8.230 nan 0.000 0.443 456 R N 0.615 121.105 120.500 -0.017 0.000 2.090 456 R HA -0.096 4.244 4.340 -0.000 0.000 0.228 456 R C 2.336 178.606 176.300 -0.050 0.000 1.110 456 R CA 0.842 56.928 56.100 -0.023 0.000 0.973 456 R CB -0.060 30.233 30.300 -0.012 0.000 0.869 456 R HN 0.296 nan 8.270 nan 0.000 0.440 457 L N 0.867 122.045 121.223 -0.076 0.000 2.013 457 L HA -0.254 4.085 4.340 -0.000 0.000 0.212 457 L C 2.413 179.186 176.870 -0.162 0.000 1.073 457 L CA 1.486 56.265 54.840 -0.101 0.000 0.753 457 L CB -0.525 41.464 42.059 -0.116 0.000 0.890 457 L HN 0.229 nan 8.230 nan 0.000 0.432 458 L N -0.782 120.285 121.223 -0.260 0.000 2.046 458 L HA -0.211 4.128 4.340 -0.000 0.000 0.208 458 L C 2.098 178.870 176.870 -0.163 0.000 1.077 458 L CA 1.060 55.633 54.840 -0.446 0.000 0.747 458 L CB -0.790 40.950 42.059 -0.533 0.000 0.896 458 L HN 0.255 nan 8.230 nan 0.000 0.432 459 D N -0.269 120.091 120.400 -0.068 0.000 2.219 459 D HA -0.180 4.460 4.640 -0.000 0.000 0.205 459 D C 2.070 178.381 176.300 0.018 0.000 0.970 459 D CA 0.925 54.928 54.000 0.004 0.000 0.851 459 D CB 0.100 40.906 40.800 0.011 0.000 0.943 459 D HN 0.436 nan 8.370 nan 0.000 0.488 460 E N 0.415 120.614 120.200 -0.002 0.000 2.051 460 E HA -0.174 4.176 4.350 -0.000 0.000 0.189 460 E C 1.804 178.423 176.600 0.032 0.000 0.979 460 E CA 0.651 57.058 56.400 0.011 0.000 0.803 460 E CB 0.162 29.861 29.700 -0.001 0.000 0.761 460 E HN -0.034 nan 8.360 nan 0.000 0.451 461 E N 1.616 121.838 120.200 0.036 0.000 2.049 461 E HA -0.264 4.086 4.350 -0.000 0.000 0.198 461 E C 1.895 178.576 176.600 0.136 0.000 1.007 461 E CA 1.952 58.408 56.400 0.095 0.000 0.809 461 E CB -0.351 29.439 29.700 0.149 0.000 0.749 461 E HN 0.342 nan 8.360 nan 0.000 0.450 462 E N -0.543 119.767 120.200 0.184 0.000 2.118 462 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 462 E C 1.933 178.591 176.600 0.097 0.000 0.992 462 E CA 1.075 57.579 56.400 0.174 0.000 0.804 462 E CB -0.264 29.555 29.700 0.199 0.000 0.741 462 E HN 0.383 nan 8.360 nan 0.000 0.458 463 A N 0.200 123.064 122.820 0.074 0.000 1.883 463 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 463 A C 2.386 179.997 177.584 0.046 0.000 1.186 463 A CA 2.107 54.175 52.037 0.052 0.000 0.624 463 A CB -0.890 18.133 19.000 0.039 0.000 0.822 463 A HN 0.257 nan 8.150 nan 0.000 0.444 464 T N -0.700 113.881 114.554 0.044 0.000 2.812 464 T HA -0.109 4.241 4.350 -0.000 0.000 0.264 464 T C 1.684 176.406 174.700 0.037 0.000 1.042 464 T CA 1.592 63.712 62.100 0.033 0.000 1.140 464 T CB -0.404 68.479 68.868 0.024 0.000 0.870 464 T HN 0.668 nan 8.240 nan 0.000 0.445 465 D N 1.218 121.647 120.400 0.048 0.000 2.116 465 D HA -0.144 4.496 4.640 -0.000 0.000 0.193 465 D C 2.005 178.333 176.300 0.047 0.000 0.998 465 D CA 1.212 55.239 54.000 0.044 0.000 0.836 465 D CB -0.123 40.704 40.800 0.045 0.000 0.951 465 D HN 0.160 nan 8.370 nan 0.000 0.449 466 N N 0.072 118.802 118.700 0.050 0.000 2.188 466 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 466 N C 1.311 176.851 175.510 0.050 0.000 1.018 466 N CA 1.269 54.349 53.050 0.049 0.000 0.858 466 N CB -0.526 37.990 38.487 0.047 0.000 0.989 466 N HN 0.424 nan 8.380 nan 0.000 0.426 467 D N 0.333 120.759 120.400 0.044 0.000 2.144 467 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 467 D C 1.909 178.238 176.300 0.049 0.000 0.978 467 D CA 0.427 54.451 54.000 0.040 0.000 0.833 467 D CB -0.086 40.731 40.800 0.029 0.000 0.961 467 D HN 0.043 nan 8.370 nan 0.000 0.470 468 L N 0.620 121.873 121.223 0.050 0.000 2.083 468 L HA -0.011 4.329 4.340 -0.000 0.000 0.209 468 L C 2.255 179.198 176.870 0.121 0.000 1.083 468 L CA 1.570 56.450 54.840 0.068 0.000 0.752 468 L CB -0.446 41.644 42.059 0.051 0.000 0.899 468 L HN -0.024 nan 8.230 nan 0.000 0.433 469 R N -0.856 119.703 120.500 0.098 0.000 2.096 469 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 469 R C 2.127 178.488 176.300 0.101 0.000 1.127 469 R CA 1.195 57.356 56.100 0.103 0.000 0.968 469 R CB -0.476 29.869 30.300 0.075 0.000 0.861 469 R HN 0.516 nan 8.270 nan 0.000 0.440 470 A N 0.960 123.830 122.820 0.083 0.000 2.014 470 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 470 A C 1.796 179.432 177.584 0.085 0.000 1.163 470 A CA 1.091 53.171 52.037 0.072 0.000 0.652 470 A CB -0.016 19.016 19.000 0.054 0.000 0.808 470 A HN 0.179 nan 8.150 nan 0.000 0.449 471 K N -2.152 118.312 120.400 0.105 0.000 2.166 471 K HA 0.113 4.433 4.320 -0.000 0.000 0.201 471 K C -0.341 176.387 176.600 0.212 0.000 1.052 471 K CA 0.366 56.724 56.287 0.119 0.000 0.969 471 K CB 0.143 32.691 32.500 0.081 0.000 0.761 471 K HN 0.347 nan 8.250 nan 0.000 0.459 472 F N 2.781 122.740 119.950 0.015 0.000 2.291 472 F HA 0.216 4.743 4.527 -0.000 0.000 0.368 472 F C 0.578 176.396 175.800 0.031 0.000 1.085 472 F CA -1.427 56.579 58.000 0.011 0.000 1.165 472 F CB 0.213 39.208 39.000 -0.009 0.000 1.429 472 F HN -0.154 nan 8.300 nan 0.000 0.503 473 K N 1.407 121.801 120.400 -0.009 0.000 2.107 473 K HA -0.220 4.100 4.320 -0.000 0.000 0.211 473 K C 1.016 177.555 176.600 -0.101 0.000 1.049 473 K CA 1.728 57.998 56.287 -0.029 0.000 0.927 473 K CB 0.108 32.613 32.500 0.009 0.000 0.714 473 K HN 0.463 nan 8.250 nan 0.000 0.452 474 E N 0.389 120.277 120.200 -0.520 0.000 2.502 474 E HA -0.024 4.326 4.350 -0.000 0.000 0.194 474 E C 1.411 177.548 176.600 -0.770 0.000 1.062 474 E CA 0.123 56.138 56.400 -0.642 0.000 0.867 474 E CB 0.134 29.384 29.700 -0.750 0.000 0.888 474 E HN 0.114 nan 8.360 nan 0.000 0.510 475 R N 0.807 121.010 120.500 -0.496 0.000 2.328 475 R HA -0.098 4.241 4.340 -0.000 0.000 0.207 475 R C 1.755 177.958 176.300 -0.163 0.000 1.056 475 R CA 0.309 56.266 56.100 -0.239 0.000 1.016 475 R CB -0.454 29.853 30.300 0.011 0.000 0.872 475 R HN 0.461 nan 8.270 nan 0.000 0.471 476 W N 0.204 121.442 121.300 -0.104 0.000 2.364 476 W HA -0.181 4.478 4.660 -0.000 0.000 0.281 476 W C 0.874 177.358 176.519 -0.059 0.000 1.219 476 W CA 0.274 57.577 57.345 -0.069 0.000 1.220 476 W CB -0.725 28.694 29.460 -0.069 0.000 1.127 476 W HN 0.114 nan 8.180 nan 0.000 0.556 477 Q N 0.726 120.121 119.800 -0.674 0.000 2.224 477 Q HA -0.054 4.286 4.340 -0.000 0.000 0.203 477 Q C 1.158 177.035 176.000 -0.205 0.000 0.970 477 Q CA 1.019 56.486 55.803 -0.561 0.000 0.865 477 Q CB -0.048 28.197 28.738 -0.822 0.000 0.922 477 Q HN 0.129 nan 8.270 nan 0.000 0.445 478 R N 0.780 121.185 120.500 -0.159 0.000 2.368 478 R HA 0.189 4.529 4.340 -0.000 0.000 0.302 478 R C -0.829 175.453 176.300 -0.029 0.000 1.002 478 R CA -0.204 55.848 56.100 -0.079 0.000 0.929 478 R CB 1.108 31.366 30.300 -0.070 0.000 1.073 478 R HN -0.039 nan 8.270 nan 0.000 0.464 479 T N 6.370 120.908 114.554 -0.026 0.000 2.928 479 T HA 0.131 4.481 4.350 -0.000 0.000 0.305 479 T C -2.204 172.471 174.700 -0.042 0.000 1.035 479 T CA -0.773 61.314 62.100 -0.022 0.000 1.145 479 T CB 0.707 69.555 68.868 -0.032 0.000 0.963 479 T HN 0.460 nan 8.240 nan 0.000 0.545 480 P HA 0.336 nan 4.420 nan 0.000 0.282 480 P C 0.554 177.779 177.300 -0.125 0.000 1.249 480 P CA -0.520 62.550 63.100 -0.050 0.000 0.806 480 P CB 0.741 32.432 31.700 -0.015 0.000 0.984 481 S N 1.568 117.169 115.700 -0.165 0.000 2.387 481 S HA -0.252 4.218 4.470 -0.000 0.000 0.230 481 S C 1.764 176.116 174.600 -0.413 0.000 1.035 481 S CA 1.920 59.882 58.200 -0.396 0.000 1.014 481 S CB -1.063 62.006 63.200 -0.219 0.000 0.836 481 S HN 0.697 nan 8.310 nan 0.000 0.466 482 N N 1.545 120.174 118.700 -0.118 0.000 2.069 482 N HA -0.233 4.506 4.740 -0.000 0.000 0.196 482 N C 1.531 177.009 175.510 -0.053 0.000 1.024 482 N CA 1.998 55.037 53.050 -0.018 0.000 0.869 482 N CB -0.197 38.300 38.487 0.017 0.000 1.035 482 N HN 0.389 nan 8.380 nan 0.000 0.434 483 E N -0.252 119.892 120.200 -0.094 0.000 2.072 483 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 483 E C 1.906 178.447 176.600 -0.097 0.000 0.982 483 E CA 0.332 56.693 56.400 -0.065 0.000 0.803 483 E CB -0.438 29.232 29.700 -0.051 0.000 0.755 483 E HN 0.358 nan 8.360 nan 0.000 0.453 484 L N 0.523 121.600 121.223 -0.243 0.000 2.129 484 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 484 L C 1.580 178.395 176.870 -0.091 0.000 1.087 484 L CA 1.752 56.426 54.840 -0.275 0.000 0.757 484 L CB -0.757 40.946 42.059 -0.594 0.000 0.896 484 L HN 0.172 nan 8.230 nan 0.000 0.434 485 Y N -1.448 118.868 120.300 0.026 0.000 2.458 485 Y HA 0.080 4.630 4.550 -0.000 0.000 0.256 485 Y C 2.075 178.005 175.900 0.049 0.000 1.159 485 Y CA -0.617 57.502 58.100 0.032 0.000 1.261 485 Y CB -0.395 38.082 38.460 0.029 0.000 1.119 485 Y HN 0.007 nan 8.280 nan 0.000 0.524 486 K N 1.188 121.683 120.400 0.158 0.000 2.052 486 K HA -0.183 4.137 4.320 -0.000 0.000 0.215 486 K C -0.734 175.938 176.600 0.120 0.000 1.053 486 K CA 2.170 58.525 56.287 0.115 0.000 0.934 486 K CB -1.517 31.024 32.500 0.067 0.000 0.717 486 K HN 0.233 nan 8.250 nan 0.000 0.450 487 P HA -0.044 nan 4.420 nan 0.000 0.220 487 P C 1.024 178.423 177.300 0.165 0.000 1.152 487 P CA 0.915 64.083 63.100 0.114 0.000 0.812 487 P CB 0.116 31.876 31.700 0.099 0.000 0.792 488 L N -0.760 120.586 121.223 0.204 0.000 2.056 488 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 488 L C 2.585 179.663 176.870 0.347 0.000 1.078 488 L CA 1.551 56.561 54.840 0.284 0.000 0.749 488 L CB -0.548 41.599 42.059 0.148 0.000 0.901 488 L HN -0.074 nan 8.230 nan 0.000 0.433 489 R N -0.262 120.375 120.500 0.228 0.000 2.115 489 R HA -0.027 4.313 4.340 -0.000 0.000 0.226 489 R C 2.435 178.818 176.300 0.140 0.000 1.100 489 R CA 0.984 57.197 56.100 0.188 0.000 0.980 489 R CB -0.332 30.055 30.300 0.146 0.000 0.875 489 R HN 0.308 nan 8.270 nan 0.000 0.445 490 A N 1.515 124.403 122.820 0.114 0.000 1.877 490 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 490 A C 1.957 179.553 177.584 0.019 0.000 1.186 490 A CA 1.315 53.388 52.037 0.060 0.000 0.620 490 A CB -0.382 18.648 19.000 0.050 0.000 0.822 490 A HN 0.267 nan 8.150 nan 0.000 0.443 491 E N -0.856 119.370 120.200 0.043 0.000 2.085 491 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 491 E C 2.158 178.651 176.600 -0.177 0.000 0.994 491 E CA 0.906 57.246 56.400 -0.100 0.000 0.801 491 E CB -0.366 29.366 29.700 0.052 0.000 0.743 491 E HN 0.615 nan 8.360 nan 0.000 0.453 492 G N 0.806 109.643 108.800 0.062 0.000 2.446 492 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.217 492 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.217 492 G C 1.743 176.691 174.900 0.080 0.000 1.168 492 G CA 1.803 46.978 45.100 0.124 0.000 0.771 492 G HN 0.410 nan 8.290 nan 0.000 0.551 493 T N -0.245 114.337 114.554 0.046 0.000 2.788 493 T HA -0.132 4.217 4.350 -0.000 0.000 0.268 493 T C 2.131 176.825 174.700 -0.011 0.000 1.044 493 T CA 1.404 63.521 62.100 0.029 0.000 1.139 493 T CB -0.332 68.551 68.868 0.024 0.000 0.867 493 T HN 0.179 nan 8.240 nan 0.000 0.454 494 N N 0.857 119.502 118.700 -0.091 0.000 2.289 494 N HA 0.062 4.802 4.740 -0.000 0.000 0.184 494 N C 1.403 176.814 175.510 -0.164 0.000 1.016 494 N CA 0.878 53.828 53.050 -0.165 0.000 0.872 494 N CB -0.581 37.739 38.487 -0.279 0.000 0.973 494 N HN 0.532 nan 8.380 nan 0.000 0.433 495 F N 0.673 120.560 119.950 -0.105 0.000 2.234 495 F HA 0.064 4.591 4.527 -0.000 0.000 0.296 495 F C 2.525 178.304 175.800 -0.036 0.000 1.089 495 F CA 0.266 58.205 58.000 -0.101 0.000 1.343 495 F CB 0.120 39.002 39.000 -0.197 0.000 1.040 495 F HN -0.081 nan 8.300 nan 0.000 0.498 496 R N -0.099 120.499 120.500 0.163 0.000 2.092 496 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 496 R C 2.027 178.378 176.300 0.084 0.000 1.119 496 R CA 1.812 57.976 56.100 0.108 0.000 0.970 496 R CB -0.401 29.947 30.300 0.078 0.000 0.864 496 R HN 0.131 nan 8.270 nan 0.000 0.440 497 T N -0.223 114.366 114.554 0.058 0.000 2.737 497 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 497 T C 1.769 176.497 174.700 0.047 0.000 1.038 497 T CA 1.301 63.421 62.100 0.034 0.000 1.144 497 T CB -0.118 68.751 68.868 0.003 0.000 0.866 497 T HN 0.002 nan 8.240 nan 0.000 0.434 498 V N 1.353 121.312 119.914 0.076 0.000 2.407 498 V HA -0.075 4.045 4.120 -0.000 0.000 0.248 498 V C 2.428 178.607 176.094 0.143 0.000 1.055 498 V CA 1.351 63.718 62.300 0.110 0.000 1.049 498 V CB -0.540 31.397 31.823 0.189 0.000 0.662 498 V HN 0.434 nan 8.190 nan 0.000 0.455 499 L N -0.411 120.915 121.223 0.171 0.000 2.109 499 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 499 L C 2.252 179.199 176.870 0.128 0.000 1.086 499 L CA 1.407 56.359 54.840 0.187 0.000 0.760 499 L CB -0.565 41.599 42.059 0.175 0.000 0.910 499 L HN 0.349 nan 8.230 nan 0.000 0.437 500 D N -0.353 120.098 120.400 0.085 0.000 2.183 500 D HA -0.127 4.513 4.640 -0.000 0.000 0.203 500 D C 2.159 178.478 176.300 0.032 0.000 0.969 500 D CA 0.755 54.789 54.000 0.057 0.000 0.842 500 D CB -0.021 40.805 40.800 0.043 0.000 0.957 500 D HN 0.042 nan 8.370 nan 0.000 0.484 501 K N 0.710 121.119 120.400 0.015 0.000 2.148 501 K HA 0.048 4.368 4.320 -0.000 0.000 0.204 501 K C 1.917 178.486 176.600 -0.051 0.000 1.050 501 K CA 0.657 56.930 56.287 -0.024 0.000 0.942 501 K CB -0.148 32.325 32.500 -0.044 0.000 0.724 501 K HN 0.079 nan 8.250 nan 0.000 0.446 502 A N 0.914 123.712 122.820 -0.038 0.000 1.898 502 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 502 A C 2.416 180.011 177.584 0.018 0.000 1.181 502 A CA 1.315 53.302 52.037 -0.082 0.000 0.620 502 A CB -0.594 18.365 19.000 -0.069 0.000 0.819 502 A HN 0.044 nan 8.150 nan 0.000 0.442 503 V N -0.102 119.860 119.914 0.079 0.000 2.392 503 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 503 V C 2.677 178.794 176.094 0.037 0.000 1.059 503 V CA 2.435 64.782 62.300 0.078 0.000 1.051 503 V CB -0.861 31.006 31.823 0.073 0.000 0.658 503 V HN 0.701 nan 8.190 nan 0.000 0.455 504 Q N -0.609 119.200 119.800 0.015 0.000 2.049 504 Q HA -0.109 4.231 4.340 -0.000 0.000 0.198 504 Q C 2.382 178.378 176.000 -0.008 0.000 0.971 504 Q CA 1.604 57.409 55.803 0.003 0.000 0.833 504 Q CB -0.362 28.374 28.738 -0.005 0.000 0.896 504 Q HN 0.635 nan 8.270 nan 0.000 0.434 505 A N 1.052 123.854 122.820 -0.031 0.000 1.873 505 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 505 A C 1.638 179.209 177.584 -0.022 0.000 1.193 505 A CA 2.221 54.230 52.037 -0.046 0.000 0.629 505 A CB -1.067 17.874 19.000 -0.099 0.000 0.826 505 A HN 0.466 nan 8.150 nan 0.000 0.447 506 D N -0.699 119.699 120.400 -0.003 0.000 2.149 506 D HA -0.109 4.531 4.640 -0.000 0.000 0.194 506 D C 2.024 178.342 176.300 0.030 0.000 1.001 506 D CA 1.663 55.681 54.000 0.029 0.000 0.849 506 D CB -0.457 40.386 40.800 0.073 0.000 0.939 506 D HN 0.462 nan 8.370 nan 0.000 0.449 507 G N 0.410 109.226 108.800 0.026 0.000 2.453 507 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.215 507 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.215 507 G C 1.407 176.325 174.900 0.029 0.000 1.201 507 G CA 1.194 46.311 45.100 0.028 0.000 0.784 507 G HN 0.442 nan 8.290 nan 0.000 0.545 508 Q N -0.037 119.774 119.800 0.020 0.000 2.050 508 Q HA -0.038 4.302 4.340 -0.000 0.000 0.202 508 Q C 2.476 178.500 176.000 0.040 0.000 0.980 508 Q CA 1.582 57.399 55.803 0.023 0.000 0.840 508 Q CB -0.967 27.778 28.738 0.012 0.000 0.898 508 Q HN 0.245 nan 8.270 nan 0.000 0.424 509 V N 1.232 121.164 119.914 0.030 0.000 2.380 509 V HA -0.311 3.809 4.120 -0.000 0.000 0.251 509 V C 2.405 178.552 176.094 0.087 0.000 1.063 509 V CA 2.273 64.597 62.300 0.039 0.000 1.055 509 V CB -0.392 31.430 31.823 -0.001 0.000 0.657 509 V HN 0.405 nan 8.190 nan 0.000 0.455 510 K N -0.644 119.807 120.400 0.085 0.000 2.001 510 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 510 K C 2.142 178.827 176.600 0.141 0.000 1.048 510 K CA 1.830 58.198 56.287 0.136 0.000 0.932 510 K CB -0.187 32.372 32.500 0.098 0.000 0.715 510 K HN 0.595 nan 8.250 nan 0.000 0.437 511 E N 0.845 121.093 120.200 0.080 0.000 2.048 511 E HA -0.280 4.070 4.350 -0.000 0.000 0.202 511 E C 2.053 178.678 176.600 0.041 0.000 1.021 511 E CA 2.068 58.495 56.400 0.045 0.000 0.825 511 E CB -0.574 29.141 29.700 0.025 0.000 0.756 511 E HN 0.457 nan 8.360 nan 0.000 0.454 512 C N -0.089 119.257 119.300 0.076 0.000 2.388 512 C HA -0.235 4.225 4.460 -0.000 0.000 0.277 512 C C 2.574 177.685 174.990 0.201 0.000 1.210 512 C CA 1.545 60.634 59.018 0.119 0.000 1.743 512 C CB -1.677 26.162 27.740 0.166 0.000 2.047 512 C HN 0.692 nan 8.230 nan 0.000 0.458 513 Y N 1.912 122.279 120.300 0.112 0.000 2.069 513 Y HA -0.276 4.274 4.550 -0.000 0.000 0.278 513 Y C 2.619 178.569 175.900 0.083 0.000 1.175 513 Y CA 2.647 60.818 58.100 0.118 0.000 1.134 513 Y CB -1.096 37.404 38.460 0.067 0.000 0.965 513 Y HN 0.543 nan 8.280 nan 0.000 0.498 514 Q N -0.669 119.045 119.800 -0.143 0.000 2.234 514 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 514 Q C 2.427 178.294 176.000 -0.222 0.000 0.980 514 Q CA 1.759 57.406 55.803 -0.259 0.000 0.869 514 Q CB -0.288 28.395 28.738 -0.091 0.000 0.912 514 Q HN 0.638 nan 8.270 nan 0.000 0.436 515 S N -1.432 114.148 115.700 -0.200 0.000 2.489 515 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 515 S C 1.112 175.525 174.600 -0.312 0.000 0.995 515 S CA 0.694 58.735 58.200 -0.265 0.000 0.934 515 S CB -0.032 62.965 63.200 -0.338 0.000 0.771 515 S HN 0.471 nan 8.310 nan 0.000 0.522 516 H N -0.264 118.752 119.070 -0.091 0.000 2.750 516 H HA 0.399 4.955 4.556 -0.000 0.000 0.263 516 H C 2.140 177.420 175.328 -0.080 0.000 0.964 516 H CA -0.109 55.913 56.048 -0.044 0.000 1.205 516 H CB 0.198 29.977 29.762 0.029 0.000 1.454 516 H HN 0.202 nan 8.280 nan 0.000 0.503 517 R N 1.304 121.721 120.500 -0.137 0.000 2.113 517 R HA -0.192 4.148 4.340 -0.000 0.000 0.244 517 R C 0.554 176.820 176.300 -0.055 0.000 1.142 517 R CA 2.510 58.477 56.100 -0.221 0.000 0.953 517 R CB -0.050 29.963 30.300 -0.477 0.000 0.860 517 R HN 0.396 nan 8.270 nan 0.000 0.438 518 D N -1.129 119.242 120.400 -0.049 0.000 2.144 518 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 518 D C 1.715 178.021 176.300 0.011 0.000 0.978 518 D CA 1.748 55.736 54.000 -0.019 0.000 0.833 518 D CB -0.302 40.483 40.800 -0.026 0.000 0.961 518 D HN 0.242 nan 8.370 nan 0.000 0.470 519 T N 0.432 115.005 114.554 0.032 0.000 2.904 519 T HA 0.014 4.364 4.350 -0.000 0.000 0.267 519 T C 2.041 176.772 174.700 0.052 0.000 1.059 519 T CA 0.452 62.581 62.100 0.048 0.000 1.137 519 T CB -0.164 68.749 68.868 0.075 0.000 0.879 519 T HN 0.166 nan 8.240 nan 0.000 0.467 520 I N 0.874 121.486 120.570 0.069 0.000 2.315 520 I HA -0.111 4.059 4.170 -0.000 0.000 0.248 520 I C 2.369 178.503 176.117 0.029 0.000 1.117 520 I CA 0.757 62.097 61.300 0.067 0.000 1.404 520 I CB -0.424 37.663 38.000 0.145 0.000 1.071 520 I HN 0.085 nan 8.210 nan 0.000 0.419 521 V N 0.942 120.875 119.914 0.033 0.000 2.427 521 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 521 V C 2.365 178.464 176.094 0.007 0.000 1.051 521 V CA 1.492 63.803 62.300 0.020 0.000 1.048 521 V CB -0.360 31.475 31.823 0.020 0.000 0.666 521 V HN 0.409 nan 8.190 nan 0.000 0.456 522 L N -0.702 120.528 121.223 0.010 0.000 2.012 522 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 522 L C 2.375 179.245 176.870 -0.001 0.000 1.073 522 L CA 1.743 56.586 54.840 0.006 0.000 0.748 522 L CB -0.217 41.849 42.059 0.012 0.000 0.891 522 L HN 0.287 nan 8.230 nan 0.000 0.431 523 L N -1.022 120.201 121.223 -0.000 0.000 2.261 523 L HA -0.300 4.040 4.340 -0.000 0.000 0.216 523 L C 2.293 179.141 176.870 -0.037 0.000 1.114 523 L CA 1.044 55.876 54.840 -0.013 0.000 0.777 523 L CB -0.164 41.894 42.059 -0.002 0.000 0.910 523 L HN 0.487 nan 8.230 nan 0.000 0.440 524 C N -0.728 118.548 119.300 -0.040 0.000 2.594 524 C HA 0.041 4.501 4.460 -0.000 0.000 0.265 524 C C 1.282 176.256 174.990 -0.027 0.000 1.351 524 C CA -0.581 58.408 59.018 -0.048 0.000 1.744 524 C CB -0.596 27.118 27.740 -0.044 0.000 1.890 524 C HN 0.179 nan 8.230 nan 0.000 0.551 525 K N 1.949 122.339 120.400 -0.017 0.000 2.380 525 K HA 0.174 4.494 4.320 -0.000 0.000 0.267 525 K C -2.369 174.224 176.600 -0.012 0.000 0.990 525 K CA -1.410 54.871 56.287 -0.010 0.000 0.946 525 K CB -0.423 32.074 32.500 -0.006 0.000 0.937 525 K HN 0.074 nan 8.250 nan 0.000 0.491 526 P HA -0.103 nan 4.420 nan 0.000 0.266 526 P C 0.908 178.203 177.300 -0.009 0.000 1.186 526 P CA 0.210 63.304 63.100 -0.009 0.000 0.767 526 P CB 0.476 32.173 31.700 -0.005 0.000 0.820 527 E N 4.839 125.032 120.200 -0.011 0.000 2.114 527 E HA -0.210 4.139 4.350 -0.000 0.000 0.199 527 E C -1.001 175.594 176.600 -0.008 0.000 1.008 527 E CA 2.357 58.750 56.400 -0.011 0.000 0.810 527 E CB -1.739 27.953 29.700 -0.012 0.000 0.739 527 E HN 0.330 nan 8.360 nan 0.000 0.456 528 P HA -0.130 nan 4.420 nan 0.000 0.215 528 P C 1.366 178.664 177.300 -0.003 0.000 1.153 528 P CA 1.692 64.790 63.100 -0.004 0.000 0.853 528 P CB -0.174 31.524 31.700 -0.003 0.000 0.788 529 E N -0.759 119.439 120.200 -0.003 0.000 2.047 529 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 529 E C 1.895 178.494 176.600 -0.002 0.000 0.987 529 E CA 0.672 57.071 56.400 -0.002 0.000 0.799 529 E CB -0.566 29.133 29.700 -0.002 0.000 0.752 529 E HN -0.048 nan 8.360 nan 0.000 0.449 530 L N 2.026 123.246 121.223 -0.005 0.000 1.990 530 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 530 L C 2.054 178.922 176.870 -0.003 0.000 1.072 530 L CA 2.334 57.171 54.840 -0.005 0.000 0.755 530 L CB -0.990 41.063 42.059 -0.010 0.000 0.889 530 L HN 0.170 nan 8.230 nan 0.000 0.432 531 N N -0.245 118.452 118.700 -0.004 0.000 2.223 531 N HA -0.118 4.622 4.740 -0.000 0.000 0.185 531 N C 1.589 177.099 175.510 -0.000 0.000 1.016 531 N CA 1.347 54.396 53.050 -0.002 0.000 0.863 531 N CB -0.250 38.235 38.487 -0.003 0.000 0.983 531 N HN 0.507 nan 8.380 nan 0.000 0.429 532 A N -0.789 122.031 122.820 -0.000 0.000 2.209 532 A HA 0.320 4.639 4.320 -0.000 0.000 0.212 532 A C 1.914 179.499 177.584 0.002 0.000 1.158 532 A CA 1.189 53.227 52.037 0.001 0.000 0.742 532 A CB -0.468 18.532 19.000 0.000 0.000 0.790 532 A HN 0.384 nan 8.150 nan 0.000 0.472 533 A N -0.589 122.233 122.820 0.002 0.000 2.252 533 A HA 0.385 4.705 4.320 -0.000 0.000 0.213 533 A C 0.515 178.102 177.584 0.006 0.000 1.188 533 A CA -0.075 51.964 52.037 0.004 0.000 0.863 533 A CB 0.112 19.114 19.000 0.004 0.000 0.893 533 A HN 0.307 nan 8.150 nan 0.000 0.495 534 I N 1.510 122.083 120.570 0.005 0.000 2.291 534 I HA 0.281 4.450 4.170 -0.000 0.000 0.292 534 I C -2.755 173.366 176.117 0.008 0.000 1.064 534 I CA -3.047 58.258 61.300 0.008 0.000 1.269 534 I CB -0.503 37.502 38.000 0.008 0.000 1.418 534 I HN -0.090 nan 8.210 nan 0.000 0.485 535 P HA -0.020 nan 4.420 nan 0.000 0.263 535 P C 0.209 177.514 177.300 0.008 0.000 1.175 535 P CA 0.414 63.518 63.100 0.007 0.000 0.761 535 P CB 0.414 32.119 31.700 0.008 0.000 0.794 536 S N 1.857 117.560 115.700 0.006 0.000 2.610 536 S HA 0.804 5.274 4.470 -0.000 0.000 0.273 536 S C -0.185 174.419 174.600 0.006 0.000 1.274 536 S CA -0.321 57.882 58.200 0.006 0.000 1.023 536 S CB 1.334 64.537 63.200 0.004 0.000 0.962 536 S HN 0.633 nan 8.310 nan 0.000 0.523 537 A N 1.418 124.242 122.820 0.006 0.000 2.529 537 A HA 0.685 5.005 4.320 -0.000 0.000 0.296 537 A C -1.001 176.585 177.584 0.004 0.000 1.205 537 A CA -1.107 50.932 52.037 0.004 0.000 0.671 537 A CB 0.197 19.201 19.000 0.005 0.000 1.301 537 A HN 0.716 nan 8.150 nan 0.000 0.450 538 N N 1.913 120.613 118.700 0.000 0.000 2.447 538 N HA 0.336 5.075 4.740 -0.000 0.000 0.263 538 N C -2.357 173.153 175.510 0.001 0.000 1.226 538 N CA -0.552 52.497 53.050 -0.002 0.000 0.906 538 N CB 0.250 38.732 38.487 -0.008 0.000 1.060 538 N HN 0.390 nan 8.380 nan 0.000 0.468 539 P HA 0.047 nan 4.420 nan 0.000 0.269 539 P C -0.992 176.309 177.300 0.002 0.000 1.209 539 P CA -0.384 62.723 63.100 0.011 0.000 0.776 539 P CB 0.439 32.148 31.700 0.014 0.000 0.876 540 A N 3.266 126.089 122.820 0.005 0.000 2.476 540 A HA 0.038 4.358 4.320 -0.000 0.000 0.275 540 A C 1.370 178.961 177.584 0.013 0.000 1.133 540 A CA -0.019 52.011 52.037 -0.013 0.000 0.797 540 A CB -0.515 18.466 19.000 -0.031 0.000 1.081 540 A HN 0.477 nan 8.150 nan 0.000 0.510 541 K N 1.517 121.917 120.400 0.001 0.000 2.228 541 K HA -0.024 4.296 4.320 -0.000 0.000 0.202 541 K C 0.760 177.369 176.600 0.016 0.000 1.051 541 K CA 0.970 57.263 56.287 0.009 0.000 0.960 541 K CB -0.038 32.462 32.500 0.001 0.000 0.743 541 K HN 0.740 nan 8.250 nan 0.000 0.458 545 G N 1.248 110.060 108.800 0.019 0.000 2.326 545 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.286 545 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.286 545 G C 0.011 174.921 174.900 0.016 0.000 1.096 545 G CA 0.517 45.624 45.100 0.012 0.000 1.003 545 G HN 0.755 nan 8.290 nan 0.000 0.503 546 S N -1.672 114.042 115.700 0.023 0.000 2.766 546 S HA 0.768 5.237 4.470 -0.000 0.000 0.307 546 S C 1.023 175.635 174.600 0.021 0.000 1.121 546 S CA -0.055 58.161 58.200 0.028 0.000 0.980 546 S CB 2.215 65.443 63.200 0.047 0.000 1.159 546 S HN 0.059 nan 8.310 nan 0.000 0.546 547 E N 0.412 120.626 120.200 0.023 0.000 2.028 547 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 547 E C 2.146 178.757 176.600 0.017 0.000 0.988 547 E CA 1.630 58.040 56.400 0.017 0.000 0.799 547 E CB -0.852 28.858 29.700 0.017 0.000 0.755 547 E HN 0.613 nan 8.360 nan 0.000 0.447 548 V N -0.118 119.817 119.914 0.034 0.000 2.392 548 V HA -0.197 3.923 4.120 -0.000 0.000 0.249 548 V C 2.625 178.712 176.094 -0.011 0.000 1.059 548 V CA 1.435 63.758 62.300 0.038 0.000 1.051 548 V CB -1.052 30.832 31.823 0.101 0.000 0.658 548 V HN -0.009 nan 8.190 nan 0.000 0.455 549 V N 0.958 120.862 119.914 -0.018 0.000 2.379 549 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 549 V C 2.566 178.620 176.094 -0.067 0.000 1.044 549 V CA 2.160 64.407 62.300 -0.088 0.000 1.036 549 V CB -0.903 30.884 31.823 -0.060 0.000 0.664 549 V HN 0.521 nan 8.190 nan 0.000 0.453 550 N N 0.238 118.919 118.700 -0.032 0.000 2.094 550 N HA -0.153 4.587 4.740 -0.000 0.000 0.191 550 N C 1.712 177.206 175.510 -0.027 0.000 1.023 550 N CA 1.498 54.533 53.050 -0.026 0.000 0.857 550 N CB -0.595 37.885 38.487 -0.012 0.000 1.013 550 N HN 0.339 nan 8.380 nan 0.000 0.426 551 V N 1.274 121.175 119.914 -0.023 0.000 2.216 551 V HA -0.186 3.934 4.120 -0.000 0.000 0.243 551 V C 2.381 178.457 176.094 -0.030 0.000 1.044 551 V CA 1.098 63.388 62.300 -0.018 0.000 0.995 551 V CB -0.651 31.170 31.823 -0.004 0.000 0.633 551 V HN 0.160 nan 8.190 nan 0.000 0.446 552 L N -0.068 121.126 121.223 -0.049 0.000 2.085 552 L HA -0.286 4.053 4.340 -0.000 0.000 0.218 552 L C 2.389 179.218 176.870 -0.069 0.000 1.080 552 L CA 1.974 56.771 54.840 -0.071 0.000 0.776 552 L CB -1.201 40.769 42.059 -0.147 0.000 0.891 552 L HN 0.355 nan 8.230 nan 0.000 0.437 553 K N -0.950 119.407 120.400 -0.071 0.000 2.009 553 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 553 K C 2.219 178.796 176.600 -0.038 0.000 1.049 553 K CA 1.987 58.240 56.287 -0.057 0.000 0.929 553 K CB -0.162 32.307 32.500 -0.051 0.000 0.714 553 K HN 0.553 nan 8.250 nan 0.000 0.440 554 S N 0.872 116.554 115.700 -0.029 0.000 2.357 554 S HA -0.126 4.344 4.470 -0.000 0.000 0.221 554 S C 1.989 176.579 174.600 -0.017 0.000 1.031 554 S CA 0.711 58.899 58.200 -0.020 0.000 0.982 554 S CB -0.521 62.671 63.200 -0.014 0.000 0.853 554 S HN 0.075 nan 8.310 nan 0.000 0.458 555 L N 1.614 122.826 121.223 -0.017 0.000 2.051 555 L HA -0.006 4.334 4.340 -0.000 0.000 0.214 555 L C 2.511 179.373 176.870 -0.015 0.000 1.076 555 L CA 1.515 56.348 54.840 -0.013 0.000 0.758 555 L CB -1.015 41.038 42.059 -0.010 0.000 0.890 555 L HN 0.385 nan 8.230 nan 0.000 0.433 556 L N -1.486 119.724 121.223 -0.023 0.000 2.217 556 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 556 L C 2.539 179.398 176.870 -0.018 0.000 1.107 556 L CA 1.271 56.097 54.840 -0.024 0.000 0.783 556 L CB -0.391 41.646 42.059 -0.036 0.000 0.919 556 L HN 0.447 nan 8.230 nan 0.000 0.442 557 S N -0.656 115.033 115.700 -0.018 0.000 2.446 557 S HA -0.078 4.392 4.470 -0.000 0.000 0.225 557 S C 1.679 176.274 174.600 -0.008 0.000 1.016 557 S CA 0.588 58.780 58.200 -0.013 0.000 0.943 557 S CB -0.150 63.041 63.200 -0.015 0.000 0.786 557 S HN 0.386 nan 8.310 nan 0.000 0.508 558 N N 1.925 120.620 118.700 -0.008 0.000 2.135 558 N HA 0.010 4.750 4.740 -0.000 0.000 0.186 558 N C 1.661 177.170 175.510 -0.003 0.000 1.027 558 N CA 1.233 54.281 53.050 -0.005 0.000 0.849 558 N CB -0.910 37.575 38.487 -0.004 0.000 1.002 558 N HN 0.404 nan 8.380 nan 0.000 0.425 559 L N 1.603 122.824 121.223 -0.004 0.000 2.187 559 L HA -0.122 4.218 4.340 -0.000 0.000 0.213 559 L C 1.323 178.194 176.870 0.001 0.000 1.100 559 L CA 1.736 56.575 54.840 -0.002 0.000 0.765 559 L CB -0.737 41.320 42.059 -0.003 0.000 0.904 559 L HN 0.037 nan 8.230 nan 0.000 0.437 560 D N -0.966 119.434 120.400 -0.000 0.000 2.224 560 D HA -0.151 4.489 4.640 -0.000 0.000 0.205 560 D C 1.989 178.293 176.300 0.005 0.000 0.965 560 D CA 0.946 54.948 54.000 0.004 0.000 0.852 560 D CB 0.157 40.957 40.800 0.001 0.000 0.947 560 D HN 0.510 nan 8.370 nan 0.000 0.494 561 E N -0.537 119.665 120.200 0.003 0.000 2.152 561 E HA -0.092 4.257 4.350 -0.000 0.000 0.192 561 E C 2.095 178.698 176.600 0.005 0.000 0.983 561 E CA 0.338 56.740 56.400 0.004 0.000 0.818 561 E CB 0.321 30.022 29.700 0.002 0.000 0.758 561 E HN 0.168 nan 8.360 nan 0.000 0.467 562 V N 1.812 121.728 119.914 0.004 0.000 2.307 562 V HA -0.257 3.862 4.120 -0.000 0.000 0.245 562 V C 2.171 178.268 176.094 0.005 0.000 1.045 562 V CA 1.662 63.964 62.300 0.004 0.000 1.024 562 V CB -0.356 31.468 31.823 0.002 0.000 0.651 562 V HN 0.184 nan 8.190 nan 0.000 0.449 563 K N 0.126 120.531 120.400 0.007 0.000 2.026 563 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 563 K C 2.235 178.842 176.600 0.012 0.000 1.048 563 K CA 1.443 57.736 56.287 0.010 0.000 0.929 563 K CB -0.250 32.259 32.500 0.015 0.000 0.713 563 K HN 0.393 nan 8.250 nan 0.000 0.439 564 K N 0.851 121.259 120.400 0.013 0.000 2.217 564 K HA -0.135 4.185 4.320 -0.000 0.000 0.202 564 K C 2.089 178.696 176.600 0.011 0.000 1.051 564 K CA 0.765 57.061 56.287 0.014 0.000 0.952 564 K CB 0.085 32.594 32.500 0.014 0.000 0.736 564 K HN 0.238 nan 8.250 nan 0.000 0.453 565 E N 1.375 121.581 120.200 0.009 0.000 2.106 565 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 565 E C 1.671 178.276 176.600 0.008 0.000 0.984 565 E CA 0.779 57.184 56.400 0.008 0.000 0.806 565 E CB 0.171 29.875 29.700 0.006 0.000 0.750 565 E HN 0.166 nan 8.360 nan 0.000 0.458 566 R N 0.282 120.786 120.500 0.007 0.000 2.355 566 R HA -0.162 4.177 4.340 -0.000 0.000 0.219 566 R C 1.996 178.299 176.300 0.006 0.000 1.107 566 R CA 1.268 57.372 56.100 0.005 0.000 1.021 566 R CB -0.047 30.255 30.300 0.003 0.000 0.852 566 R HN 0.222 nan 8.270 nan 0.000 0.475 567 E N -0.376 119.828 120.200 0.008 0.000 2.190 567 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 567 E C 1.898 178.504 176.600 0.011 0.000 0.978 567 E CA 1.016 57.421 56.400 0.008 0.000 0.839 567 E CB -0.040 29.666 29.700 0.010 0.000 0.787 567 E HN 0.247 nan 8.360 nan 0.000 0.473 568 G N 1.242 110.050 108.800 0.012 0.000 2.404 568 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.215 568 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.215 568 G C 1.527 176.438 174.900 0.017 0.000 1.174 568 G CA 0.933 46.041 45.100 0.014 0.000 0.780 568 G HN 0.252 nan 8.290 nan 0.000 0.537 569 L N 0.243 121.476 121.223 0.017 0.000 2.012 569 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 569 L C 2.736 179.621 176.870 0.025 0.000 1.073 569 L CA 1.729 56.582 54.840 0.022 0.000 0.748 569 L CB -0.569 41.500 42.059 0.017 0.000 0.891 569 L HN 0.360 nan 8.230 nan 0.000 0.431 570 E N 0.646 120.855 120.200 0.016 0.000 2.070 570 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 570 E C 1.949 178.562 176.600 0.023 0.000 1.004 570 E CA 1.728 58.136 56.400 0.013 0.000 0.805 570 E CB 0.067 29.770 29.700 0.004 0.000 0.744 570 E HN 0.437 nan 8.360 nan 0.000 0.451 571 N N 0.932 119.646 118.700 0.023 0.000 2.244 571 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 571 N C 1.244 176.778 175.510 0.040 0.000 1.016 571 N CA 1.294 54.361 53.050 0.028 0.000 0.866 571 N CB -0.302 38.199 38.487 0.022 0.000 0.980 571 N HN 0.269 nan 8.380 nan 0.000 0.430 572 D N 0.791 121.215 120.400 0.041 0.000 2.097 572 D HA -0.043 4.597 4.640 -0.000 0.000 0.197 572 D C 2.187 178.540 176.300 0.088 0.000 0.984 572 D CA 0.472 54.502 54.000 0.050 0.000 0.826 572 D CB -0.356 40.468 40.800 0.040 0.000 0.973 572 D HN 0.194 nan 8.370 nan 0.000 0.460 573 L N 0.543 121.828 121.223 0.103 0.000 2.042 573 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 573 L C 2.399 179.370 176.870 0.168 0.000 1.076 573 L CA 1.175 56.115 54.840 0.167 0.000 0.749 573 L CB -0.251 41.856 42.059 0.080 0.000 0.893 573 L HN -0.034 nan 8.230 nan 0.000 0.432 574 K N -0.357 120.099 120.400 0.093 0.000 2.366 574 K HA -0.077 4.242 4.320 -0.000 0.000 0.198 574 K C 1.886 178.541 176.600 0.092 0.000 1.044 574 K CA 1.240 57.573 56.287 0.077 0.000 0.973 574 K CB 0.179 32.705 32.500 0.043 0.000 0.767 574 K HN 0.366 nan 8.250 nan 0.000 0.475 575 S N -0.641 115.114 115.700 0.091 0.000 2.539 575 S HA 0.115 4.585 4.470 -0.000 0.000 0.221 575 S C 0.345 174.993 174.600 0.080 0.000 0.987 575 S CA -0.615 57.630 58.200 0.075 0.000 0.929 575 S CB 0.342 63.572 63.200 0.051 0.000 0.832 575 S HN -0.087 nan 8.310 nan 0.000 0.492 576 V N 3.805 123.782 119.914 0.105 0.000 2.434 576 V HA 0.232 4.352 4.120 -0.000 0.000 0.281 576 V C -0.012 176.149 176.094 0.110 0.000 1.005 576 V CA -0.011 62.323 62.300 0.057 0.000 1.089 576 V CB -0.403 31.378 31.823 -0.071 0.000 0.978 576 V HN 0.474 nan 8.190 nan 0.000 0.474 577 N N 4.739 123.498 118.700 0.098 0.000 2.483 577 N HA 0.458 5.198 4.740 -0.000 0.000 0.267 577 N C -1.330 174.286 175.510 0.176 0.000 0.998 577 N CA -0.469 52.660 53.050 0.132 0.000 0.918 577 N CB 1.176 39.716 38.487 0.089 0.000 1.215 577 N HN 0.459 nan 8.380 nan 0.000 0.500 578 F N 2.307 122.278 119.950 0.034 0.000 2.532 578 F HA 0.469 4.996 4.527 -0.000 0.000 0.321 578 F C 0.090 175.895 175.800 0.008 0.000 1.089 578 F CA -1.020 56.982 58.000 0.004 0.000 0.926 578 F CB 1.311 40.300 39.000 -0.018 0.000 1.168 578 F HN 0.362 nan 8.300 nan 0.000 0.459 582 S N 1.921 117.536 115.700 -0.141 0.000 2.400 582 S HA -0.083 4.387 4.470 -0.000 0.000 0.232 582 S C 1.945 176.493 174.600 -0.087 0.000 1.025 582 S CA 1.028 59.165 58.200 -0.105 0.000 0.993 582 S CB -0.156 62.967 63.200 -0.128 0.000 0.808 582 S HN 0.328 nan 8.310 nan 0.000 0.478 583 K N 0.636 120.944 120.400 -0.154 0.000 2.116 583 K HA 0.109 4.429 4.320 -0.000 0.000 0.203 583 K C 1.626 178.181 176.600 -0.074 0.000 1.052 583 K CA 0.711 56.923 56.287 -0.124 0.000 0.952 583 K CB -0.612 31.792 32.500 -0.160 0.000 0.729 583 K HN 0.319 nan 8.250 nan 0.000 0.446 584 F N 1.958 121.857 119.950 -0.085 0.000 2.134 584 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 584 F C 2.270 178.045 175.800 -0.042 0.000 1.097 584 F CA 0.824 58.788 58.000 -0.060 0.000 1.264 584 F CB -0.686 38.268 39.000 -0.076 0.000 1.001 584 F HN -0.110 nan 8.300 nan 0.000 0.479 585 L N -1.174 120.139 121.223 0.150 0.000 2.017 585 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 585 L C 2.338 179.238 176.870 0.050 0.000 1.073 585 L CA 1.767 56.650 54.840 0.072 0.000 0.745 585 L CB -1.309 40.769 42.059 0.033 0.000 0.894 585 L HN 0.102 nan 8.230 nan 0.000 0.432 586 T N 0.144 114.717 114.554 0.033 0.000 2.652 586 T HA -0.211 4.138 4.350 -0.000 0.000 0.267 586 T C 2.019 176.739 174.700 0.033 0.000 1.039 586 T CA 1.498 63.611 62.100 0.021 0.000 1.153 586 T CB -0.278 68.594 68.868 0.006 0.000 0.863 586 T HN 0.457 nan 8.240 nan 0.000 0.428 587 A N 1.428 124.278 122.820 0.049 0.000 1.873 587 A HA -0.100 4.219 4.320 -0.000 0.000 0.218 587 A C 2.262 179.881 177.584 0.058 0.000 1.193 587 A CA 1.706 53.778 52.037 0.060 0.000 0.629 587 A CB -1.038 18.019 19.000 0.095 0.000 0.826 587 A HN 0.398 nan 8.150 nan 0.000 0.447 588 L N -0.137 121.128 121.223 0.070 0.000 1.989 588 L HA -0.125 4.214 4.340 -0.000 0.000 0.211 588 L C 2.729 179.616 176.870 0.030 0.000 1.071 588 L CA 2.443 57.311 54.840 0.047 0.000 0.749 588 L CB -1.062 41.021 42.059 0.041 0.000 0.890 588 L HN 0.391 nan 8.230 nan 0.000 0.431 589 A N -1.599 121.237 122.820 0.027 0.000 2.032 589 A HA -0.290 4.030 4.320 -0.000 0.000 0.221 589 A C 2.202 179.796 177.584 0.016 0.000 1.165 589 A CA 2.198 54.246 52.037 0.018 0.000 0.645 589 A CB -0.466 18.543 19.000 0.015 0.000 0.807 589 A HN 0.705 nan 8.150 nan 0.000 0.453 590 Q N -1.894 117.918 119.800 0.020 0.000 2.141 590 Q HA -0.041 4.299 4.340 -0.000 0.000 0.194 590 Q C 1.537 177.547 176.000 0.018 0.000 0.975 590 Q CA 1.015 56.828 55.803 0.018 0.000 0.834 590 Q CB 0.023 28.772 28.738 0.018 0.000 0.916 590 Q HN 0.525 nan 8.270 nan 0.000 0.484 591 D N -1.328 119.086 120.400 0.023 0.000 2.348 591 D HA 0.045 4.685 4.640 -0.000 0.000 0.211 591 D C 0.665 176.977 176.300 0.019 0.000 0.998 591 D CA 0.887 54.899 54.000 0.021 0.000 0.873 591 D CB 0.296 41.111 40.800 0.025 0.000 0.925 591 D HN 0.474 nan 8.370 nan 0.000 0.524 592 G N -0.053 108.759 108.800 0.019 0.000 2.162 592 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 592 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 592 G C 0.197 175.105 174.900 0.015 0.000 0.976 592 G CA 0.651 45.760 45.100 0.015 0.000 0.655 592 G HN 0.540 nan 8.290 nan 0.000 0.533 593 V N 0.047 119.974 119.914 0.022 0.000 3.049 593 V HA 0.776 4.895 4.120 -0.000 0.000 0.309 593 V C -0.805 175.311 176.094 0.037 0.000 1.148 593 V CA -1.184 61.129 62.300 0.021 0.000 0.990 593 V CB 2.087 33.922 31.823 0.020 0.000 1.039 593 V HN 0.298 nan 8.190 nan 0.000 0.430 594 I N 4.924 125.512 120.570 0.030 0.000 2.355 594 I HA 0.415 4.585 4.170 -0.000 0.000 0.288 594 I C -0.203 175.952 176.117 0.064 0.000 0.999 594 I CA -0.408 60.927 61.300 0.059 0.000 1.163 594 I CB 1.550 39.553 38.000 0.005 0.000 1.316 594 I HN 0.570 nan 8.210 nan 0.000 0.454 595 N N 6.730 125.492 118.700 0.104 0.000 2.918 595 N HA -0.007 4.733 4.740 -0.000 0.000 0.247 595 N C 1.104 176.718 175.510 0.173 0.000 1.117 595 N CA 0.108 53.219 53.050 0.103 0.000 1.005 595 N CB 0.666 39.202 38.487 0.081 0.000 1.297 595 N HN 0.588 nan 8.380 nan 0.000 0.513 596 E N 2.316 122.620 120.200 0.173 0.000 2.097 596 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 596 E C 1.073 177.843 176.600 0.284 0.000 1.000 596 E CA 1.464 58.042 56.400 0.297 0.000 0.804 596 E CB 0.265 30.038 29.700 0.120 0.000 0.740 596 E HN 0.772 nan 8.360 nan 0.000 0.454 597 E N -0.118 120.182 120.200 0.168 0.000 2.017 597 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 597 E C 2.004 178.677 176.600 0.121 0.000 0.997 597 E CA 1.460 57.940 56.400 0.133 0.000 0.804 597 E CB -0.288 29.463 29.700 0.085 0.000 0.757 597 E HN 0.252 nan 8.360 nan 0.000 0.448 598 A N 0.612 123.492 122.820 0.101 0.000 1.969 598 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 598 A C 2.198 179.827 177.584 0.075 0.000 1.169 598 A CA 0.943 53.025 52.037 0.075 0.000 0.635 598 A CB -0.585 18.450 19.000 0.059 0.000 0.810 598 A HN 0.383 nan 8.150 nan 0.000 0.445 599 L N -0.608 120.674 121.223 0.097 0.000 2.005 599 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 599 L C 2.894 179.781 176.870 0.029 0.000 1.072 599 L CA 1.703 56.570 54.840 0.046 0.000 0.744 599 L CB -0.225 41.872 42.059 0.063 0.000 0.895 599 L HN 0.355 nan 8.230 nan 0.000 0.433 600 S N -0.945 114.831 115.700 0.127 0.000 2.343 600 S HA -0.185 4.285 4.470 -0.000 0.000 0.219 600 S C 1.914 176.626 174.600 0.187 0.000 1.033 600 S CA 1.419 59.767 58.200 0.247 0.000 1.014 600 S CB -0.415 63.036 63.200 0.417 0.000 0.915 600 S HN 0.217 nan 8.310 nan 0.000 0.435 601 V N 1.929 121.921 119.914 0.130 0.000 2.439 601 V HA -0.236 3.884 4.120 -0.000 0.000 0.253 601 V C 2.449 178.583 176.094 0.066 0.000 1.074 601 V CA 2.113 64.464 62.300 0.085 0.000 1.076 601 V CB -1.315 30.546 31.823 0.063 0.000 0.664 601 V HN 0.530 nan 8.190 nan 0.000 0.461 602 T N -0.703 113.884 114.554 0.055 0.000 2.732 602 T HA -0.122 4.228 4.350 -0.000 0.000 0.261 602 T C 1.888 176.594 174.700 0.009 0.000 1.040 602 T CA 1.344 63.458 62.100 0.023 0.000 1.145 602 T CB -0.198 68.676 68.868 0.009 0.000 0.866 602 T HN 0.475 nan 8.240 nan 0.000 0.427 603 E N 1.189 121.403 120.200 0.023 0.000 2.150 603 E HA 0.043 4.392 4.350 -0.000 0.000 0.193 603 E C 2.326 178.940 176.600 0.023 0.000 0.985 603 E CA 0.494 56.883 56.400 -0.019 0.000 0.814 603 E CB -0.442 29.276 29.700 0.030 0.000 0.752 603 E HN 0.453 nan 8.360 nan 0.000 0.466 604 L N 0.936 122.249 121.223 0.150 0.000 2.017 604 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 604 L C 2.436 179.394 176.870 0.148 0.000 1.073 604 L CA 1.591 56.561 54.840 0.217 0.000 0.745 604 L CB -0.482 41.687 42.059 0.183 0.000 0.894 604 L HN 0.103 nan 8.230 nan 0.000 0.432 605 D N 0.185 120.629 120.400 0.073 0.000 2.127 605 D HA -0.256 4.384 4.640 -0.000 0.000 0.190 605 D C 2.297 178.592 176.300 -0.009 0.000 1.000 605 D CA 1.628 55.650 54.000 0.036 0.000 0.839 605 D CB -0.018 40.792 40.800 0.016 0.000 0.955 605 D HN 0.001 nan 8.370 nan 0.000 0.446 606 R N -0.631 119.834 120.500 -0.057 0.000 2.113 606 R HA -0.165 4.175 4.340 -0.000 0.000 0.244 606 R C 2.431 178.625 176.300 -0.177 0.000 1.142 606 R CA 2.035 58.062 56.100 -0.123 0.000 0.953 606 R CB -0.473 29.719 30.300 -0.180 0.000 0.860 606 R HN 0.443 nan 8.270 nan 0.000 0.438 607 V N -3.970 115.801 119.914 -0.239 0.000 3.125 607 V HA 0.005 4.125 4.120 -0.000 0.000 0.249 607 V C 1.262 177.096 176.094 -0.433 0.000 1.113 607 V CA 0.819 62.879 62.300 -0.400 0.000 1.106 607 V CB -0.444 31.026 31.823 -0.588 0.000 0.768 607 V HN 0.176 nan 8.190 nan 0.000 0.468 608 Y N 1.773 122.044 120.300 -0.048 0.000 2.498 608 Y HA 0.492 5.042 4.550 -0.000 0.000 0.259 608 Y C 2.636 178.518 175.900 -0.029 0.000 1.086 608 Y CA 0.434 58.515 58.100 -0.031 0.000 1.287 608 Y CB -0.122 38.323 38.460 -0.024 0.000 1.146 608 Y HN 0.252 nan 8.280 nan 0.000 0.523 609 G N 0.524 109.376 108.800 0.087 0.000 2.507 609 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.221 609 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.221 609 G C 1.911 176.826 174.900 0.025 0.000 1.119 609 G CA 1.236 46.362 45.100 0.044 0.000 0.751 609 G HN 0.508 nan 8.290 nan 0.000 0.574 610 G N 0.421 109.226 108.800 0.009 0.000 2.404 610 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.215 610 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.215 610 G C 1.643 176.555 174.900 0.020 0.000 1.174 610 G CA 0.785 45.887 45.100 0.002 0.000 0.780 610 G HN 0.312 nan 8.290 nan 0.000 0.537 611 L N 1.411 122.661 121.223 0.045 0.000 2.072 611 L HA 0.016 4.356 4.340 -0.000 0.000 0.205 611 L C 3.290 180.192 176.870 0.053 0.000 1.079 611 L CA 2.177 57.053 54.840 0.061 0.000 0.752 611 L CB -1.220 40.906 42.059 0.110 0.000 0.906 611 L HN 0.450 nan 8.230 nan 0.000 0.436 612 T N -4.594 109.997 114.554 0.061 0.000 2.867 612 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 612 T C 1.891 176.602 174.700 0.019 0.000 1.057 612 T CA 1.772 63.891 62.100 0.032 0.000 1.136 612 T CB -0.557 68.328 68.868 0.028 0.000 0.874 612 T HN 0.219 nan 8.240 nan 0.000 0.466 613 T N 1.958 116.524 114.554 0.020 0.000 2.580 613 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 613 T C 1.969 176.674 174.700 0.008 0.000 1.063 613 T CA 1.772 63.878 62.100 0.011 0.000 1.170 613 T CB -0.338 68.534 68.868 0.008 0.000 0.863 613 T HN 0.512 nan 8.240 nan 0.000 0.418 614 K N 0.451 120.857 120.400 0.011 0.000 2.089 614 K HA -0.119 4.200 4.320 -0.000 0.000 0.210 614 K C 2.295 178.899 176.600 0.007 0.000 1.048 614 K CA 1.268 57.560 56.287 0.009 0.000 0.926 614 K CB -0.689 31.818 32.500 0.011 0.000 0.714 614 K HN 0.173 nan 8.250 nan 0.000 0.448 615 V N 1.804 121.723 119.914 0.008 0.000 2.252 615 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 615 V C 2.434 178.528 176.094 -0.000 0.000 1.056 615 V CA 1.807 64.109 62.300 0.003 0.000 1.022 615 V CB -0.493 31.329 31.823 -0.001 0.000 0.641 615 V HN 0.361 nan 8.190 nan 0.000 0.445 616 Q N -0.527 119.273 119.800 -0.000 0.000 2.170 616 Q HA -0.216 4.124 4.340 -0.000 0.000 0.203 616 Q C 2.168 178.167 176.000 -0.001 0.000 0.976 616 Q CA 1.753 57.555 55.803 -0.002 0.000 0.858 616 Q CB -0.373 28.364 28.738 -0.002 0.000 0.907 616 Q HN 0.784 nan 8.270 nan 0.000 0.433 617 E N 0.663 120.863 120.200 0.001 0.000 2.017 617 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 617 E C 2.032 178.633 176.600 0.001 0.000 0.997 617 E CA 1.711 58.112 56.400 0.001 0.000 0.804 617 E CB -0.459 29.242 29.700 0.002 0.000 0.757 617 E HN 0.162 nan 8.360 nan 0.000 0.448 618 S N -0.714 114.987 115.700 0.001 0.000 2.374 618 S HA -0.172 4.297 4.470 -0.000 0.000 0.227 618 S C 2.030 176.629 174.600 -0.001 0.000 1.037 618 S CA 1.475 59.675 58.200 0.001 0.000 1.024 618 S CB -0.453 62.748 63.200 0.001 0.000 0.861 618 S HN 0.382 nan 8.310 nan 0.000 0.456 619 L N 0.260 121.482 121.223 -0.002 0.000 2.093 619 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 619 L C 2.668 179.536 176.870 -0.002 0.000 1.085 619 L CA 1.510 56.348 54.840 -0.003 0.000 0.755 619 L CB -0.239 41.817 42.059 -0.005 0.000 0.904 619 L HN 0.258 nan 8.230 nan 0.000 0.435 620 K N -0.255 120.144 120.400 -0.002 0.000 2.167 620 K HA -0.132 4.188 4.320 -0.000 0.000 0.203 620 K C 2.090 178.690 176.600 -0.000 0.000 1.052 620 K CA 0.860 57.146 56.287 -0.001 0.000 0.956 620 K CB 0.101 32.600 32.500 -0.001 0.000 0.735 620 K HN -0.008 nan 8.250 nan 0.000 0.451 621 K N 0.548 120.948 120.400 -0.000 0.000 2.063 621 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 621 K C 2.177 178.777 176.600 0.000 0.000 1.048 621 K CA 1.835 58.122 56.287 0.000 0.000 0.928 621 K CB 0.003 32.503 32.500 0.000 0.000 0.713 621 K HN 0.220 nan 8.250 nan 0.000 0.442 622 Q N 0.958 120.758 119.800 -0.000 0.000 2.030 622 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 622 Q C 1.939 177.938 176.000 -0.001 0.000 0.986 622 Q CA 2.065 57.867 55.803 -0.001 0.000 0.843 622 Q CB -0.116 28.621 28.738 -0.001 0.000 0.904 622 Q HN 0.342 nan 8.270 nan 0.000 0.420 623 E N -0.870 119.329 120.200 -0.001 0.000 2.086 623 E HA -0.221 4.129 4.350 -0.000 0.000 0.200 623 E C 1.834 178.435 176.600 0.001 0.000 1.012 623 E CA 1.407 57.807 56.400 -0.000 0.000 0.812 623 E CB -0.419 29.280 29.700 -0.001 0.000 0.743 623 E HN 0.592 nan 8.360 nan 0.000 0.453 624 G N 0.569 109.370 108.800 0.002 0.000 2.394 624 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.215 624 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.215 624 G C 1.566 176.468 174.900 0.004 0.000 1.165 624 G CA 0.434 45.536 45.100 0.003 0.000 0.784 624 G HN 0.163 nan 8.290 nan 0.000 0.535 625 L N 0.040 121.265 121.223 0.002 0.000 1.970 625 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 625 L C 2.916 179.788 176.870 0.003 0.000 1.071 625 L CA 0.895 55.736 54.840 0.002 0.000 0.751 625 L CB -0.433 41.626 42.059 -0.000 0.000 0.889 625 L HN 0.159 nan 8.230 nan 0.000 0.432 626 L N -0.174 121.050 121.223 0.001 0.000 2.129 626 L HA -0.298 4.042 4.340 -0.000 0.000 0.212 626 L C 2.725 179.597 176.870 0.003 0.000 1.087 626 L CA 1.439 56.279 54.840 -0.001 0.000 0.757 626 L CB -0.491 41.566 42.059 -0.003 0.000 0.896 626 L HN 0.361 nan 8.230 nan 0.000 0.434 627 K N 0.561 120.964 120.400 0.006 0.000 2.031 627 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 627 K C 1.669 178.279 176.600 0.018 0.000 1.049 627 K CA 1.804 58.097 56.287 0.011 0.000 0.939 627 K CB -0.044 32.462 32.500 0.009 0.000 0.717 627 K HN 0.358 nan 8.250 nan 0.000 0.438 628 N N 0.640 119.350 118.700 0.016 0.000 2.244 628 N HA -0.073 4.667 4.740 -0.000 0.000 0.183 628 N C 1.810 177.338 175.510 0.029 0.000 1.016 628 N CA 1.028 54.090 53.050 0.021 0.000 0.866 628 N CB -0.019 38.477 38.487 0.014 0.000 0.980 628 N HN 0.167 nan 8.380 nan 0.000 0.430 629 I N 0.512 121.097 120.570 0.024 0.000 2.226 629 I HA -0.277 3.892 4.170 -0.000 0.000 0.245 629 I C 2.351 178.507 176.117 0.065 0.000 1.100 629 I CA 1.076 62.395 61.300 0.032 0.000 1.374 629 I CB -0.099 37.906 38.000 0.010 0.000 1.057 629 I HN 0.148 nan 8.210 nan 0.000 0.413 630 Q N 0.282 120.112 119.800 0.049 0.000 2.050 630 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 630 Q C 2.252 178.319 176.000 0.112 0.000 0.980 630 Q CA 1.684 57.528 55.803 0.067 0.000 0.840 630 Q CB -0.234 28.525 28.738 0.035 0.000 0.898 630 Q HN 0.338 nan 8.270 nan 0.000 0.424 631 V N -0.350 119.611 119.914 0.078 0.000 2.287 631 V HA -0.270 3.849 4.120 -0.000 0.000 0.248 631 V C 2.099 178.246 176.094 0.087 0.000 1.053 631 V CA 2.091 64.434 62.300 0.071 0.000 1.027 631 V CB -0.697 31.153 31.823 0.046 0.000 0.646 631 V HN 0.296 nan 8.190 nan 0.000 0.447 632 S N -1.650 114.104 115.700 0.091 0.000 2.406 632 S HA -0.171 4.299 4.470 -0.000 0.000 0.228 632 S C 1.959 176.650 174.600 0.151 0.000 1.020 632 S CA 0.935 59.190 58.200 0.093 0.000 0.965 632 S CB -0.457 62.778 63.200 0.059 0.000 0.798 632 S HN 0.714 nan 8.310 nan 0.000 0.488 633 H N 1.548 120.676 119.070 0.097 0.000 2.423 633 H HA 0.003 4.559 4.556 -0.000 0.000 0.297 633 H C 1.974 177.400 175.328 0.164 0.000 1.075 633 H CA 1.207 57.358 56.048 0.172 0.000 1.342 633 H CB 0.038 29.875 29.762 0.126 0.000 1.395 633 H HN 0.414 nan 8.280 nan 0.000 0.530 634 Q N 0.617 120.504 119.800 0.145 0.000 2.030 634 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 634 Q C 2.234 178.229 176.000 -0.008 0.000 0.986 634 Q CA 1.472 57.312 55.803 0.062 0.000 0.843 634 Q CB -0.273 28.508 28.738 0.071 0.000 0.904 634 Q HN 0.639 nan 8.270 nan 0.000 0.420 635 E N -0.114 120.103 120.200 0.029 0.000 2.208 635 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 635 E C 1.738 178.348 176.600 0.017 0.000 0.988 635 E CA 0.289 56.701 56.400 0.019 0.000 0.828 635 E CB -0.024 29.700 29.700 0.041 0.000 0.763 635 E HN 0.239 nan 8.360 nan 0.000 0.478 636 F N 0.779 120.659 119.950 -0.118 0.000 2.325 636 F HA -0.047 4.480 4.527 -0.000 0.000 0.299 636 F C 2.163 177.844 175.800 -0.198 0.000 1.090 636 F CA 1.038 58.952 58.000 -0.144 0.000 1.392 636 F CB -0.188 38.729 39.000 -0.139 0.000 1.053 636 F HN -0.107 nan 8.300 nan 0.000 0.521 637 S N 0.214 115.644 115.700 -0.450 0.000 2.419 637 S HA -0.117 4.352 4.470 -0.000 0.000 0.233 637 S C 1.114 175.517 174.600 -0.329 0.000 1.016 637 S CA 0.542 58.463 58.200 -0.465 0.000 0.974 637 S CB -0.327 62.702 63.200 -0.285 0.000 0.786 637 S HN 0.315 nan 8.310 nan 0.000 0.492 641 Q N 0.983 120.722 119.800 -0.103 0.000 2.327 641 Q HA 0.160 4.500 4.340 -0.000 0.000 0.254 641 Q C -0.114 175.856 176.000 -0.050 0.000 0.952 641 Q CA -0.068 55.698 55.803 -0.063 0.000 0.884 641 Q CB 1.571 30.285 28.738 -0.040 0.000 1.224 641 Q HN 0.691 nan 8.270 nan 0.000 0.422 642 S N 2.165 117.842 115.700 -0.039 0.000 2.651 642 S HA 0.135 4.605 4.470 -0.000 0.000 0.246 642 S C -0.159 174.430 174.600 -0.018 0.000 1.039 642 S CA -0.485 57.699 58.200 -0.027 0.000 1.013 642 S CB -0.184 62.999 63.200 -0.027 0.000 0.861 642 S HN 0.563 nan 8.310 nan 0.000 0.485 643 N N 1.504 120.193 118.700 -0.017 0.000 2.374 643 N HA 0.013 4.753 4.740 -0.000 0.000 0.241 643 N C 1.021 176.526 175.510 -0.007 0.000 1.262 643 N CA 0.108 53.152 53.050 -0.011 0.000 0.880 643 N CB 0.211 38.692 38.487 -0.010 0.000 1.105 643 N HN 0.314 nan 8.380 nan 0.000 0.438 644 N N 1.094 119.791 118.700 -0.005 0.000 2.205 644 N HA -0.202 4.538 4.740 -0.000 0.000 0.186 644 N C 1.056 176.566 175.510 0.000 0.000 1.015 644 N CA 1.117 54.165 53.050 -0.002 0.000 0.862 644 N CB 0.162 38.648 38.487 -0.002 0.000 0.986 644 N HN 0.575 nan 8.380 nan 0.000 0.429 645 E N -0.381 119.819 120.200 -0.000 0.000 2.358 645 E HA -0.017 4.333 4.350 -0.000 0.000 0.195 645 E C 1.687 178.289 176.600 0.003 0.000 1.010 645 E CA 0.744 57.145 56.400 0.002 0.000 0.856 645 E CB -0.298 29.403 29.700 0.001 0.000 0.795 645 E HN 0.452 nan 8.360 nan 0.000 0.504 646 A N 1.908 124.728 122.820 0.001 0.000 1.968 646 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 646 A C 1.931 179.519 177.584 0.008 0.000 1.169 646 A CA 1.133 53.172 52.037 0.002 0.000 0.638 646 A CB -0.311 18.685 19.000 -0.007 0.000 0.812 646 A HN 0.095 nan 8.150 nan 0.000 0.446 647 N N 0.234 118.938 118.700 0.007 0.000 2.207 647 N HA -0.019 4.721 4.740 -0.000 0.000 0.182 647 N C 1.688 177.207 175.510 0.015 0.000 1.020 647 N CA 1.047 54.104 53.050 0.011 0.000 0.858 647 N CB -0.486 38.006 38.487 0.008 0.000 0.991 647 N HN 0.460 nan 8.380 nan 0.000 0.427 648 L N 0.931 122.161 121.223 0.011 0.000 2.013 648 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 648 L C 2.631 179.510 176.870 0.015 0.000 1.073 648 L CA 1.291 56.138 54.840 0.012 0.000 0.753 648 L CB -0.336 41.728 42.059 0.009 0.000 0.890 648 L HN 0.175 nan 8.230 nan 0.000 0.432 649 R N 0.196 120.705 120.500 0.016 0.000 2.096 649 R HA -0.230 4.110 4.340 -0.000 0.000 0.235 649 R C 2.186 178.502 176.300 0.027 0.000 1.127 649 R CA 1.825 57.937 56.100 0.019 0.000 0.968 649 R CB -0.077 30.234 30.300 0.018 0.000 0.861 649 R HN 0.400 nan 8.270 nan 0.000 0.440 650 E N 0.338 120.556 120.200 0.030 0.000 2.046 650 E HA -0.188 4.161 4.350 -0.000 0.000 0.190 650 E C 1.659 178.282 176.600 0.038 0.000 0.982 650 E CA 1.314 57.739 56.400 0.041 0.000 0.800 650 E CB 0.090 29.817 29.700 0.045 0.000 0.756 650 E HN 0.403 nan 8.360 nan 0.000 0.449 651 E N -0.192 120.027 120.200 0.031 0.000 2.070 651 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 651 E C 2.142 178.761 176.600 0.031 0.000 1.004 651 E CA 1.597 58.015 56.400 0.030 0.000 0.805 651 E CB 0.027 29.741 29.700 0.024 0.000 0.744 651 E HN 0.148 nan 8.360 nan 0.000 0.451 652 V N 1.077 121.007 119.914 0.027 0.000 2.358 652 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 652 V C 2.236 178.347 176.094 0.029 0.000 1.047 652 V CA 1.378 63.693 62.300 0.026 0.000 1.035 652 V CB -0.334 31.501 31.823 0.020 0.000 0.658 652 V HN 0.263 nan 8.190 nan 0.000 0.452 653 L N -0.639 120.602 121.223 0.030 0.000 2.093 653 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 653 L C 2.575 179.467 176.870 0.035 0.000 1.085 653 L CA 1.590 56.448 54.840 0.030 0.000 0.755 653 L CB -0.562 41.517 42.059 0.033 0.000 0.904 653 L HN 0.280 nan 8.230 nan 0.000 0.435 654 K N -0.188 120.236 120.400 0.040 0.000 2.001 654 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 654 K C 1.916 178.545 176.600 0.049 0.000 1.048 654 K CA 1.263 57.576 56.287 0.043 0.000 0.932 654 K CB -0.298 32.228 32.500 0.043 0.000 0.715 654 K HN 0.251 nan 8.250 nan 0.000 0.437 655 N N 1.416 120.146 118.700 0.050 0.000 2.091 655 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 655 N C 1.835 177.383 175.510 0.065 0.000 1.021 655 N CA 1.268 54.354 53.050 0.061 0.000 0.862 655 N CB -0.370 38.149 38.487 0.053 0.000 1.018 655 N HN 0.180 nan 8.380 nan 0.000 0.429 656 L N 0.121 121.375 121.223 0.052 0.000 2.156 656 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 656 L C 2.363 179.276 176.870 0.071 0.000 1.095 656 L CA 0.850 55.722 54.840 0.053 0.000 0.770 656 L CB -0.372 41.704 42.059 0.030 0.000 0.914 656 L HN 0.114 nan 8.230 nan 0.000 0.439 657 A N -0.570 122.287 122.820 0.062 0.000 1.929 657 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 657 A C 2.360 180.011 177.584 0.111 0.000 1.176 657 A CA 1.970 54.055 52.037 0.080 0.000 0.628 657 A CB -0.720 18.310 19.000 0.050 0.000 0.816 657 A HN 0.298 nan 8.150 nan 0.000 0.444 658 T N 0.219 114.818 114.554 0.075 0.000 2.746 658 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 658 T C 2.225 176.936 174.700 0.017 0.000 1.039 658 T CA 1.503 63.630 62.100 0.045 0.000 1.142 658 T CB -0.398 68.503 68.868 0.054 0.000 0.866 658 T HN 0.575 nan 8.240 nan 0.000 0.444 659 A N 0.516 123.372 122.820 0.061 0.000 1.883 659 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 659 A C 2.066 179.717 177.584 0.111 0.000 1.186 659 A CA 1.817 53.895 52.037 0.067 0.000 0.624 659 A CB -1.077 17.981 19.000 0.096 0.000 0.822 659 A HN 0.617 nan 8.150 nan 0.000 0.444 660 Y N 1.296 121.614 120.300 0.031 0.000 2.070 660 Y HA -0.258 4.292 4.550 -0.000 0.000 0.280 660 Y C 2.041 178.004 175.900 0.104 0.000 1.148 660 Y CA 2.151 60.292 58.100 0.067 0.000 1.125 660 Y CB -0.383 38.095 38.460 0.030 0.000 0.975 660 Y HN 0.370 nan 8.280 nan 0.000 0.492 661 D N 0.194 120.624 120.400 0.050 0.000 2.126 661 D HA -0.255 4.385 4.640 -0.000 0.000 0.190 661 D C 1.812 178.030 176.300 -0.137 0.000 1.001 661 D CA 1.782 55.742 54.000 -0.066 0.000 0.841 661 D CB -0.654 40.154 40.800 0.014 0.000 0.949 661 D HN 0.512 nan 8.370 nan 0.000 0.446 662 N N 0.080 118.697 118.700 -0.137 0.000 2.149 662 N HA -0.169 4.570 4.740 -0.000 0.000 0.188 662 N C 1.881 177.337 175.510 -0.091 0.000 1.019 662 N CA 0.528 53.470 53.050 -0.181 0.000 0.857 662 N CB -0.446 37.779 38.487 -0.437 0.000 0.997 662 N HN 0.219 nan 8.380 nan 0.000 0.426 663 F N 2.399 122.244 119.950 -0.175 0.000 2.075 663 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 663 F C 2.312 177.986 175.800 -0.211 0.000 1.113 663 F CA 1.082 58.994 58.000 -0.147 0.000 1.218 663 F CB -0.514 38.408 39.000 -0.130 0.000 0.984 663 F HN -0.262 nan 8.300 nan 0.000 0.472 664 V N 0.656 120.386 119.914 -0.307 0.000 2.332 664 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 664 V C 2.462 178.369 176.094 -0.311 0.000 1.055 664 V CA 2.229 64.310 62.300 -0.365 0.000 1.038 664 V CB -0.680 30.930 31.823 -0.355 0.000 0.651 664 V HN 0.339 nan 8.190 nan 0.000 0.450 665 E N 0.169 120.227 120.200 -0.237 0.000 2.046 665 E HA -0.092 4.257 4.350 -0.000 0.000 0.190 665 E C 2.209 178.694 176.600 -0.190 0.000 0.982 665 E CA 1.079 57.374 56.400 -0.177 0.000 0.800 665 E CB -0.400 29.227 29.700 -0.122 0.000 0.756 665 E HN 0.569 nan 8.360 nan 0.000 0.449 666 L N 0.312 121.411 121.223 -0.208 0.000 2.131 666 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 666 L C 2.512 179.204 176.870 -0.297 0.000 1.092 666 L CA 0.682 55.398 54.840 -0.207 0.000 0.759 666 L CB -0.718 41.249 42.059 -0.152 0.000 0.903 666 L HN -0.054 nan 8.230 nan 0.000 0.435 667 V N 0.288 119.931 119.914 -0.452 0.000 2.427 667 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 667 V C 2.802 178.736 176.094 -0.267 0.000 1.051 667 V CA 1.663 63.694 62.300 -0.448 0.000 1.048 667 V CB -0.592 30.797 31.823 -0.723 0.000 0.666 667 V HN 0.458 nan 8.190 nan 0.000 0.456 668 A N 0.728 123.410 122.820 -0.229 0.000 1.828 668 A HA -0.296 4.024 4.320 -0.000 0.000 0.215 668 A C 2.161 179.672 177.584 -0.122 0.000 1.203 668 A CA 2.170 54.118 52.037 -0.147 0.000 0.614 668 A CB -1.018 17.906 19.000 -0.127 0.000 0.844 668 A HN 0.565 nan 8.150 nan 0.000 0.445 669 N N 0.609 119.234 118.700 -0.125 0.000 2.058 669 N HA -0.216 4.524 4.740 -0.000 0.000 0.200 669 N C 1.604 177.057 175.510 -0.095 0.000 1.033 669 N CA 2.512 55.497 53.050 -0.108 0.000 0.880 669 N CB -0.748 37.675 38.487 -0.106 0.000 1.069 669 N HN 0.465 nan 8.380 nan 0.000 0.461 670 L N 0.224 121.384 121.223 -0.106 0.000 2.127 670 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 670 L C 2.554 179.398 176.870 -0.043 0.000 1.089 670 L CA 1.170 55.964 54.840 -0.075 0.000 0.757 670 L CB -0.295 41.697 42.059 -0.111 0.000 0.899 670 L HN 0.231 nan 8.230 nan 0.000 0.434 671 K N 0.060 120.423 120.400 -0.061 0.000 2.062 671 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 671 K C 1.997 178.595 176.600 -0.004 0.000 1.051 671 K CA 1.209 57.477 56.287 -0.031 0.000 0.941 671 K CB -0.029 32.443 32.500 -0.048 0.000 0.719 671 K HN 0.358 nan 8.250 nan 0.000 0.440 672 E N 0.001 120.188 120.200 -0.022 0.000 2.153 672 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 672 E C 2.067 178.682 176.600 0.026 0.000 0.988 672 E CA 1.036 57.433 56.400 -0.006 0.000 0.811 672 E CB -0.155 29.517 29.700 -0.046 0.000 0.746 672 E HN 0.416 nan 8.360 nan 0.000 0.466 673 G N 0.997 109.796 108.800 -0.002 0.000 2.421 673 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.216 673 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.216 673 G C 1.778 176.798 174.900 0.200 0.000 1.171 673 G CA 1.471 46.585 45.100 0.023 0.000 0.775 673 G HN 0.402 nan 8.290 nan 0.000 0.543 674 T N -1.011 113.648 114.554 0.175 0.000 2.951 674 T HA 0.020 4.370 4.350 -0.000 0.000 0.268 674 T C 2.165 176.964 174.700 0.165 0.000 1.073 674 T CA 1.823 64.047 62.100 0.207 0.000 1.134 674 T CB -0.160 68.775 68.868 0.111 0.000 0.884 674 T HN 0.334 nan 8.240 nan 0.000 0.479 675 K N -0.585 119.887 120.400 0.120 0.000 2.031 675 K HA -0.006 4.313 4.320 -0.000 0.000 0.205 675 K C 2.024 178.684 176.600 0.100 0.000 1.049 675 K CA 1.301 57.640 56.287 0.087 0.000 0.939 675 K CB -0.406 32.131 32.500 0.062 0.000 0.717 675 K HN 0.456 nan 8.250 nan 0.000 0.438 676 F N 0.709 120.643 119.950 -0.025 0.000 2.065 676 F HA -0.297 4.230 4.527 -0.000 0.000 0.298 676 F C 1.810 177.595 175.800 -0.024 0.000 1.112 676 F CA 1.654 59.615 58.000 -0.066 0.000 1.212 676 F CB -0.632 38.269 39.000 -0.165 0.000 0.975 676 F HN 0.079 nan 8.300 nan 0.000 0.476 677 Y N 0.749 121.031 120.300 -0.030 0.000 2.165 677 Y HA -0.308 4.242 4.550 -0.000 0.000 0.286 677 Y C 2.570 178.352 175.900 -0.198 0.000 1.155 677 Y CA 1.305 59.311 58.100 -0.156 0.000 1.164 677 Y CB -0.498 38.003 38.460 0.068 0.000 0.978 677 Y HN 0.164 nan 8.280 nan 0.000 0.513 678 N N 0.346 119.083 118.700 0.061 0.000 2.084 678 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 678 N C 1.657 177.132 175.510 -0.059 0.000 1.030 678 N CA 1.814 54.864 53.050 -0.001 0.000 0.849 678 N CB -0.511 37.986 38.487 0.016 0.000 1.012 678 N HN 0.605 nan 8.380 nan 0.000 0.423 679 E N 0.766 120.912 120.200 -0.090 0.000 2.338 679 E HA -0.095 4.255 4.350 -0.000 0.000 0.197 679 E C 2.006 178.506 176.600 -0.167 0.000 1.007 679 E CA 0.376 56.714 56.400 -0.103 0.000 0.849 679 E CB -0.330 29.328 29.700 -0.070 0.000 0.774 679 E HN 0.329 nan 8.360 nan 0.000 0.506 680 L N 1.114 122.165 121.223 -0.287 0.000 2.109 680 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 680 L C 2.145 178.910 176.870 -0.176 0.000 1.086 680 L CA 1.422 56.079 54.840 -0.304 0.000 0.760 680 L CB -0.284 41.484 42.059 -0.484 0.000 0.910 680 L HN 0.189 nan 8.230 nan 0.000 0.437 681 T N -0.251 114.226 114.554 -0.128 0.000 2.652 681 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 681 T C 1.565 176.217 174.700 -0.080 0.000 1.039 681 T CA 1.745 63.787 62.100 -0.098 0.000 1.153 681 T CB -0.221 68.607 68.868 -0.068 0.000 0.863 681 T HN 0.439 nan 8.240 nan 0.000 0.428 682 E N 0.565 120.729 120.200 -0.060 0.000 2.097 682 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 682 E C 2.177 178.764 176.600 -0.021 0.000 1.000 682 E CA 1.132 57.512 56.400 -0.034 0.000 0.804 682 E CB -0.377 29.309 29.700 -0.024 0.000 0.740 682 E HN 0.511 nan 8.360 nan 0.000 0.454 683 I N 0.703 121.255 120.570 -0.031 0.000 2.286 683 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 683 I C 2.312 178.430 176.117 0.000 0.000 1.104 683 I CA 0.888 62.201 61.300 0.020 0.000 1.397 683 I CB -0.116 37.921 38.000 0.063 0.000 1.072 683 I HN 0.089 nan 8.210 nan 0.000 0.417 684 L N -0.211 120.922 121.223 -0.151 0.000 2.217 684 L HA -0.113 4.227 4.340 -0.000 0.000 0.211 684 L C 2.420 179.273 176.870 -0.029 0.000 1.107 684 L CA 0.521 55.227 54.840 -0.224 0.000 0.783 684 L CB -0.285 41.543 42.059 -0.385 0.000 0.919 684 L HN 0.064 nan 8.230 nan 0.000 0.442 685 V N -0.194 119.703 119.914 -0.028 0.000 2.667 685 V HA -0.195 3.925 4.120 -0.000 0.000 0.252 685 V C 2.542 178.648 176.094 0.019 0.000 1.065 685 V CA 1.453 63.747 62.300 -0.010 0.000 1.083 685 V CB -0.539 31.270 31.823 -0.024 0.000 0.692 685 V HN 0.424 nan 8.190 nan 0.000 0.468 686 R N -1.072 119.459 120.500 0.051 0.000 2.073 686 R HA -0.090 4.250 4.340 -0.000 0.000 0.229 686 R C 2.260 178.631 176.300 0.117 0.000 1.120 686 R CA 1.495 57.638 56.100 0.072 0.000 0.967 686 R CB -0.546 29.804 30.300 0.082 0.000 0.862 686 R HN 0.484 nan 8.270 nan 0.000 0.436 687 F N 2.536 122.493 119.950 0.011 0.000 2.091 687 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 687 F C 2.613 178.413 175.800 0.000 0.000 1.103 687 F CA 1.750 59.773 58.000 0.039 0.000 1.228 687 F CB -0.305 38.727 39.000 0.053 0.000 0.984 687 F HN -0.002 nan 8.300 nan 0.000 0.477 688 Q N 0.061 119.862 119.800 0.002 0.000 2.020 688 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 688 Q C 2.050 177.972 176.000 -0.130 0.000 0.982 688 Q CA 1.814 57.551 55.803 -0.110 0.000 0.838 688 Q CB -0.236 28.481 28.738 -0.035 0.000 0.899 688 Q HN 0.394 nan 8.270 nan 0.000 0.423 689 N N 0.999 119.655 118.700 -0.074 0.000 2.061 689 N HA -0.218 4.521 4.740 -0.000 0.000 0.193 689 N C 1.544 177.000 175.510 -0.090 0.000 1.030 689 N CA 1.512 54.519 53.050 -0.071 0.000 0.856 689 N CB -0.425 38.036 38.487 -0.043 0.000 1.023 689 N HN 0.279 nan 8.380 nan 0.000 0.424 690 K N 0.907 121.249 120.400 -0.097 0.000 1.991 690 K HA -0.117 4.203 4.320 -0.000 0.000 0.212 690 K C 2.034 178.538 176.600 -0.162 0.000 1.049 690 K CA 1.650 57.875 56.287 -0.103 0.000 0.932 690 K CB -0.487 31.969 32.500 -0.074 0.000 0.717 690 K HN 0.174 nan 8.250 nan 0.000 0.441 691 C N 0.748 119.853 119.300 -0.325 0.000 2.385 691 C HA -0.138 4.322 4.460 -0.000 0.000 0.275 691 C C 3.188 178.071 174.990 -0.178 0.000 1.207 691 C CA 1.478 60.300 59.018 -0.326 0.000 1.760 691 C CB -1.153 26.309 27.740 -0.463 0.000 2.051 691 C HN 0.716 nan 8.230 nan 0.000 0.467 692 S N 0.277 115.895 115.700 -0.137 0.000 2.368 692 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 692 S C 1.447 176.050 174.600 0.005 0.000 1.029 692 S CA 1.782 59.943 58.200 -0.064 0.000 0.988 692 S CB -0.393 62.763 63.200 -0.074 0.000 0.838 692 S HN 0.557 nan 8.310 nan 0.000 0.462 693 D N 1.170 121.562 120.400 -0.014 0.000 2.219 693 D HA -0.008 4.632 4.640 -0.000 0.000 0.205 693 D C 1.855 178.216 176.300 0.101 0.000 0.970 693 D CA 0.701 54.723 54.000 0.037 0.000 0.851 693 D CB -0.174 40.625 40.800 -0.002 0.000 0.943 693 D HN 0.401 nan 8.370 nan 0.000 0.488 694 I N 0.270 120.882 120.570 0.070 0.000 2.333 694 I HA -0.134 4.036 4.170 -0.000 0.000 0.246 694 I C 2.381 178.605 176.117 0.178 0.000 1.106 694 I CA 0.502 61.874 61.300 0.119 0.000 1.411 694 I CB -0.695 37.381 38.000 0.127 0.000 1.082 694 I HN -0.084 nan 8.210 nan 0.000 0.420 695 V N 0.999 120.999 119.914 0.143 0.000 2.332 695 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 695 V C 2.404 178.593 176.094 0.158 0.000 1.055 695 V CA 1.946 64.340 62.300 0.158 0.000 1.038 695 V CB -0.748 31.097 31.823 0.037 0.000 0.651 695 V HN 0.269 nan 8.190 nan 0.000 0.450 696 F N 1.049 121.010 119.950 0.018 0.000 2.134 696 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 696 F C 2.254 178.064 175.800 0.016 0.000 1.097 696 F CA 1.369 59.375 58.000 0.010 0.000 1.264 696 F CB -0.413 38.585 39.000 -0.004 0.000 1.001 696 F HN 0.079 nan 8.300 nan 0.000 0.479 697 A N 0.351 123.268 122.820 0.162 0.000 1.873 697 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 697 A C 2.167 179.741 177.584 -0.017 0.000 1.186 697 A CA 1.720 53.793 52.037 0.060 0.000 0.616 697 A CB -0.803 18.255 19.000 0.096 0.000 0.823 697 A HN 0.389 nan 8.150 nan 0.000 0.442 698 R N 0.403 120.918 120.500 0.024 0.000 2.115 698 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 698 R C 2.121 178.393 176.300 -0.047 0.000 1.133 698 R CA 2.410 58.513 56.100 0.004 0.000 0.935 698 R CB -0.537 29.803 30.300 0.067 0.000 0.853 698 R HN 0.460 nan 8.270 nan 0.000 0.433 699 K N -1.364 118.991 120.400 -0.074 0.000 2.360 699 K HA -0.074 4.246 4.320 -0.000 0.000 0.201 699 K C 0.566 177.049 176.600 -0.194 0.000 1.046 699 K CA 1.663 57.877 56.287 -0.122 0.000 0.945 699 K CB 0.176 32.592 32.500 -0.141 0.000 0.750 699 K HN 0.304 nan 8.250 nan 0.000 0.464 700 T N -0.207 114.205 114.554 -0.236 0.000 2.958 700 T HA -0.011 4.339 4.350 -0.000 0.000 0.256 700 T C 1.043 175.651 174.700 -0.153 0.000 0.983 700 T CA -0.043 61.890 62.100 -0.277 0.000 0.924 700 T CB 0.542 69.083 68.868 -0.545 0.000 1.136 700 T HN 0.462 nan 8.240 nan 0.000 0.506 701 E N 1.758 121.895 120.200 -0.104 0.000 1.997 701 E HA 0.026 4.375 4.350 -0.000 0.000 0.196 701 E C 0.161 176.726 176.600 -0.060 0.000 0.990 701 E CA 0.296 56.658 56.400 -0.063 0.000 0.845 701 E CB -0.117 29.557 29.700 -0.042 0.000 0.795 701 E HN 0.012 nan 8.360 nan 0.000 0.479 702 R N 0.000 120.468 120.500 -0.053 0.000 2.786 702 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 702 R CA 0.000 56.072 56.100 -0.046 0.000 0.921 702 R CB 0.000 30.265 30.300 -0.058 0.000 0.687 702 R HN 0.000 nan 8.270 nan 0.000 0.535