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 3miy_1_A DATA FIRST_RESID 355 DATA SEQUENCE GSVIDPSELT FVQEIGSGXX GLVHLGYWLN KDKVAIKTIX XXXXSEEDFI DATA SEQUENCE EEAEVMMKLS HPKLVQLYGV CLEQAPICLV FEFMEHGCLS DYLRTQRGLF DATA SEQUENCE AAETLLGMCL DVCEGMAYLE EASVIHRDLA ARNCLVGENQ VIKVSDFXXX DATA SEQUENCE XXXXXXXXXX XXXXXXPVKW ASPEVFSFSR YSSKSDVWSF GVLMWEVFSE DATA SEQUENCE GKIPYENRSN SEVVEDISTG FRLYKPRLAS THVYQIMNHC WKERPEDRPA DATA SEQUENCE FSRLLRQLAA IAASG 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 355 G HA2 0.000 nan 3.960 nan 0.000 0.244 355 G HA3 0.000 3.932 3.960 -0.047 0.000 0.244 355 G C 0.000 174.875 174.900 -0.041 0.000 0.946 355 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 356 S N -0.842 114.829 115.700 -0.049 0.000 2.537 356 S HA 0.539 4.980 4.470 -0.047 0.000 0.275 356 S C 0.415 174.983 174.600 -0.053 0.000 1.272 356 S CA -0.454 57.734 58.200 -0.020 0.000 1.050 356 S CB 1.505 64.720 63.200 0.025 0.000 0.961 356 S HN 0.645 nan 8.310 nan 0.000 0.496 357 V N 4.556 124.464 119.914 -0.010 0.000 2.546 357 V HA 0.355 4.447 4.120 -0.047 0.000 0.284 357 V C 0.007 176.110 176.094 0.014 0.000 1.050 357 V CA -0.255 62.038 62.300 -0.011 0.000 0.981 357 V CB 0.715 32.545 31.823 0.013 0.000 0.990 357 V HN 0.711 nan 8.190 nan 0.000 0.474 358 I N 3.357 123.915 120.570 -0.021 0.000 2.406 358 I HA 0.321 4.463 4.170 -0.047 0.000 0.290 358 I C -0.226 175.935 176.117 0.073 0.000 0.999 358 I CA -0.473 60.840 61.300 0.021 0.000 1.124 358 I CB 1.856 39.735 38.000 -0.202 0.000 1.289 358 I HN 0.593 nan 8.210 nan 0.000 0.441 359 D N 8.377 128.860 120.400 0.138 0.000 2.350 359 D HA 0.161 4.773 4.640 -0.047 0.000 0.249 359 D C -1.412 174.966 176.300 0.131 0.000 1.119 359 D CA -1.368 52.701 54.000 0.115 0.000 0.886 359 D CB 1.348 42.214 40.800 0.110 0.000 1.195 359 D HN 0.231 nan 8.370 nan 0.000 0.437 360 P HA -0.213 nan 4.420 nan 0.000 0.217 360 P C 1.129 178.516 177.300 0.146 0.000 1.148 360 P CA 1.114 64.297 63.100 0.138 0.000 0.828 360 P CB -0.125 31.637 31.700 0.104 0.000 0.783 361 S N -0.363 115.404 115.700 0.111 0.000 2.469 361 S HA -0.148 4.294 4.470 -0.047 0.000 0.238 361 S C 1.689 176.350 174.600 0.103 0.000 0.998 361 S CA 0.970 59.226 58.200 0.092 0.000 0.957 361 S CB -1.063 62.174 63.200 0.062 0.000 0.764 361 S HN 0.278 nan 8.310 nan 0.000 0.514 362 E N 0.355 120.644 120.200 0.148 0.000 2.478 362 E HA 0.262 4.584 4.350 -0.047 0.000 0.194 362 E C -0.238 176.508 176.600 0.244 0.000 1.045 362 E CA 0.043 56.551 56.400 0.180 0.000 0.868 362 E CB 0.059 29.947 29.700 0.313 0.000 0.885 362 E HN 0.539 nan 8.360 nan 0.000 0.505 363 L N 1.062 122.403 121.223 0.197 0.000 2.307 363 L HA 0.317 4.629 4.340 -0.047 0.000 0.284 363 L C -0.271 176.663 176.870 0.106 0.000 1.023 363 L CA -0.520 54.387 54.840 0.111 0.000 0.810 363 L CB 1.919 43.985 42.059 0.012 0.000 1.231 363 L HN -0.164 nan 8.230 nan 0.000 0.423 364 T N 2.803 117.385 114.554 0.046 0.000 2.772 364 T HA 0.443 4.765 4.350 -0.047 0.000 0.288 364 T C -0.452 174.264 174.700 0.028 0.000 0.994 364 T CA -0.274 61.893 62.100 0.111 0.000 0.951 364 T CB 0.262 69.213 68.868 0.139 0.000 0.933 364 T HN 0.080 nan 8.240 nan 0.000 0.447 365 F N 3.005 122.978 119.950 0.039 0.000 2.375 365 F HA 0.275 4.774 4.527 -0.048 0.000 0.362 365 F C 1.275 177.114 175.800 0.065 0.000 1.129 365 F CA -0.594 57.413 58.000 0.011 0.000 1.154 365 F CB 0.629 39.547 39.000 -0.136 0.000 1.205 365 F HN 0.348 nan 8.300 nan 0.000 0.513 366 V N 2.205 122.247 119.914 0.213 0.000 2.436 366 V HA -0.002 4.089 4.120 -0.047 0.000 0.240 366 V C 0.258 176.471 176.094 0.199 0.000 1.040 366 V CA 0.926 63.336 62.300 0.183 0.000 1.052 366 V CB -0.232 31.682 31.823 0.152 0.000 0.707 366 V HN 0.755 nan 8.190 nan 0.000 0.469 367 Q N -0.505 119.433 119.800 0.230 0.000 2.386 367 Q HA 0.451 4.763 4.340 -0.047 0.000 0.274 367 Q C -0.962 175.156 176.000 0.197 0.000 1.011 367 Q CA -0.608 55.321 55.803 0.210 0.000 0.867 367 Q CB 2.057 30.867 28.738 0.120 0.000 1.409 367 Q HN 0.325 nan 8.270 nan 0.000 0.395 368 E N 2.256 122.498 120.200 0.069 0.000 2.360 368 E HA 0.163 4.484 4.350 -0.047 0.000 0.269 368 E C 0.142 176.682 176.600 -0.100 0.000 1.022 368 E CA 0.175 56.410 56.400 -0.273 0.000 0.887 368 E CB 0.587 30.127 29.700 -0.268 0.000 0.990 368 E HN 0.704 nan 8.360 nan 0.000 0.426 369 I N 0.516 121.023 120.570 -0.106 0.000 4.730 369 I HA 0.460 4.602 4.170 -0.047 0.000 0.332 369 I C 0.587 176.692 176.117 -0.020 0.000 1.299 369 I CA -0.521 60.771 61.300 -0.014 0.000 1.294 369 I CB 1.049 39.079 38.000 0.050 0.000 1.317 369 I HN 0.377 nan 8.210 nan 0.000 0.457 370 G N 0.580 109.349 108.800 -0.051 0.000 2.642 370 G HA2 0.739 4.671 3.960 -0.047 0.000 0.293 370 G HA3 0.739 4.671 3.960 -0.047 0.000 0.293 370 G C -1.421 173.460 174.900 -0.031 0.000 1.341 370 G CA -0.496 44.587 45.100 -0.029 0.000 0.916 370 G HN 0.081 nan 8.290 nan 0.000 0.474 371 S N -1.764 113.930 115.700 -0.009 0.000 2.595 371 S HA 0.938 5.379 4.470 -0.047 0.000 0.281 371 S C -0.040 174.566 174.600 0.011 0.000 1.117 371 S CA -0.169 58.032 58.200 0.001 0.000 0.873 371 S CB 2.101 65.303 63.200 0.004 0.000 1.108 371 S HN 1.427 nan 8.310 nan 0.000 0.477 376 L N -0.308 120.970 121.223 0.092 0.000 2.322 376 L HA 0.777 5.089 4.340 -0.047 0.000 0.269 376 L C -0.318 176.633 176.870 0.135 0.000 1.012 376 L CA -1.189 53.702 54.840 0.086 0.000 0.815 376 L CB 2.212 44.326 42.059 0.092 0.000 1.295 376 L HN 0.322 nan 8.230 nan 0.000 0.438 377 V N 0.195 120.136 119.914 0.045 0.000 2.495 377 V HA 0.410 4.502 4.120 -0.047 0.000 0.298 377 V C -1.024 175.060 176.094 -0.016 0.000 1.031 377 V CA -0.651 61.696 62.300 0.078 0.000 0.871 377 V CB 1.462 33.304 31.823 0.031 0.000 0.988 377 V HN 0.611 nan 8.190 nan 0.000 0.432 378 H N 3.222 122.386 119.070 0.157 0.000 2.538 378 H HA 0.495 5.023 4.556 -0.046 0.000 0.353 378 H C -0.447 174.924 175.328 0.072 0.000 1.109 378 H CA -0.680 55.461 56.048 0.156 0.000 1.192 378 H CB 1.824 31.772 29.762 0.309 0.000 1.555 378 H HN 0.529 nan 8.280 nan 0.000 0.518 379 L N 3.106 124.426 121.223 0.161 0.000 2.367 379 L HA 0.536 4.848 4.340 -0.047 0.000 0.275 379 L C 0.101 176.922 176.870 -0.081 0.000 1.129 379 L CA 0.688 55.541 54.840 0.022 0.000 0.839 379 L CB -0.203 41.855 42.059 -0.002 0.000 1.133 379 L HN 0.892 nan 8.230 nan 0.000 0.453 380 G N 4.181 112.812 108.800 -0.281 0.000 2.706 380 G HA2 0.490 4.422 3.960 -0.047 0.000 0.307 380 G HA3 0.490 4.422 3.960 -0.047 0.000 0.307 380 G C -2.270 172.302 174.900 -0.547 0.000 1.307 380 G CA -0.430 44.488 45.100 -0.305 0.000 0.790 380 G HN 0.491 nan 8.290 nan 0.000 0.503 381 Y N -1.440 118.788 120.300 -0.119 0.000 2.512 381 Y HA 0.612 5.136 4.550 -0.043 0.000 0.348 381 Y C -1.064 174.835 175.900 -0.002 0.000 0.990 381 Y CA -0.714 57.339 58.100 -0.077 0.000 1.033 381 Y CB 2.608 41.018 38.460 -0.084 0.000 1.259 381 Y HN 0.662 nan 8.280 nan 0.000 0.461 382 W N 5.019 126.271 121.300 -0.081 0.000 2.529 382 W HA 0.579 5.212 4.660 -0.044 0.000 0.321 382 W C -0.506 175.951 176.519 -0.102 0.000 1.047 382 W CA -1.790 55.471 57.345 -0.140 0.000 1.216 382 W CB 0.723 30.016 29.460 -0.278 0.000 1.357 382 W HN 0.584 nan 8.180 nan 0.000 0.489 383 L N 6.373 127.362 121.223 -0.391 0.000 3.843 383 L HA -0.472 3.840 4.340 -0.047 0.000 0.411 383 L C 0.782 177.503 176.870 -0.248 0.000 1.205 383 L CA 0.773 55.334 54.840 -0.465 0.000 0.945 383 L CB -1.744 39.812 42.059 -0.839 0.000 1.929 383 L HN 0.742 nan 8.230 nan 0.000 0.934 384 N N -1.121 117.502 118.700 -0.127 0.000 2.693 384 N HA -0.230 4.481 4.740 -0.047 0.000 0.249 384 N C 1.135 176.561 175.510 -0.140 0.000 1.119 384 N CA 1.964 54.937 53.050 -0.128 0.000 0.717 384 N CB -0.460 37.944 38.487 -0.139 0.000 1.071 384 N HN 0.790 nan 8.380 nan 0.000 0.555 385 K N -0.160 120.190 120.400 -0.083 0.000 2.550 385 K HA 0.075 4.366 4.320 -0.047 0.000 0.225 385 K C -0.764 175.877 176.600 0.069 0.000 1.361 385 K CA -0.110 56.141 56.287 -0.061 0.000 0.801 385 K CB 0.502 32.918 32.500 -0.141 0.000 1.698 385 K HN -0.059 nan 8.250 nan 0.000 0.411 386 D N 3.077 123.495 120.400 0.029 0.000 2.312 386 D HA 0.053 4.665 4.640 -0.047 0.000 0.252 386 D C -0.582 175.745 176.300 0.046 0.000 1.150 386 D CA 0.116 54.136 54.000 0.035 0.000 0.870 386 D CB 1.678 42.380 40.800 -0.163 0.000 1.153 386 D HN 0.089 nan 8.370 nan 0.000 0.457 387 K N 1.605 121.995 120.400 -0.017 0.000 2.412 387 K HA 0.200 4.492 4.320 -0.047 0.000 0.281 387 K C -0.316 176.185 176.600 -0.166 0.000 1.027 387 K CA -0.242 55.791 56.287 -0.422 0.000 0.989 387 K CB 0.481 32.691 32.500 -0.483 0.000 0.935 387 K HN 0.317 nan 8.250 nan 0.000 0.475 388 V N 0.119 119.885 119.914 -0.246 0.000 3.078 388 V HA 0.824 4.916 4.120 -0.047 0.000 0.311 388 V C -1.020 175.129 176.094 0.091 0.000 1.138 388 V CA -1.158 61.165 62.300 0.038 0.000 1.007 388 V CB 1.785 33.610 31.823 0.003 0.000 1.045 388 V HN 0.756 nan 8.190 nan 0.000 0.432 389 A N 3.671 126.636 122.820 0.242 0.000 2.258 389 A HA 0.860 5.152 4.320 -0.047 0.000 0.316 389 A C -0.484 177.231 177.584 0.219 0.000 1.279 389 A CA -0.551 51.622 52.037 0.227 0.000 0.876 389 A CB 0.122 19.247 19.000 0.208 0.000 1.170 389 A HN 0.878 nan 8.150 nan 0.000 0.520 390 I N 2.402 123.059 120.570 0.145 0.000 2.321 390 I HA 0.298 4.440 4.170 -0.047 0.000 0.291 390 I C 0.400 176.695 176.117 0.298 0.000 0.998 390 I CA -0.261 61.130 61.300 0.152 0.000 1.227 390 I CB 1.547 39.479 38.000 -0.113 0.000 1.368 390 I HN 0.595 nan 8.210 nan 0.000 0.466 391 K N 6.273 126.891 120.400 0.364 0.000 2.334 391 K HA 0.356 4.648 4.320 -0.047 0.000 0.265 391 K C -0.375 176.494 176.600 0.450 0.000 1.039 391 K CA -0.443 56.078 56.287 0.390 0.000 0.920 391 K CB 0.901 33.654 32.500 0.422 0.000 1.160 391 K HN 0.748 nan 8.250 nan 0.000 0.451 392 T N 1.903 116.665 114.554 0.346 0.000 2.889 392 T HA 0.281 4.603 4.350 -0.047 0.000 0.291 392 T C 0.881 175.572 174.700 -0.015 0.000 0.995 392 T CA -0.876 61.344 62.100 0.200 0.000 1.092 392 T CB 1.151 70.121 68.868 0.170 0.000 0.954 392 T HN 0.590 nan 8.240 nan 0.000 0.506 400 E N 2.533 122.753 120.200 0.034 0.000 2.072 400 E HA -0.169 4.153 4.350 -0.047 0.000 0.191 400 E C 1.753 178.427 176.600 0.123 0.000 0.985 400 E CA 1.571 58.013 56.400 0.069 0.000 0.801 400 E CB 0.027 29.745 29.700 0.030 0.000 0.750 400 E HN 0.883 nan 8.360 nan 0.000 0.452 401 E N 1.042 121.287 120.200 0.074 0.000 2.106 401 E HA -0.205 4.116 4.350 -0.047 0.000 0.192 401 E C 1.210 177.847 176.600 0.061 0.000 0.984 401 E CA 1.168 57.603 56.400 0.058 0.000 0.806 401 E CB -0.139 29.581 29.700 0.033 0.000 0.750 401 E HN 0.127 nan 8.360 nan 0.000 0.458 402 D N 0.338 120.782 120.400 0.075 0.000 2.183 402 D HA -0.077 4.535 4.640 -0.047 0.000 0.203 402 D C 1.515 177.873 176.300 0.097 0.000 0.969 402 D CA 0.574 54.613 54.000 0.065 0.000 0.842 402 D CB -0.347 40.490 40.800 0.061 0.000 0.957 402 D HN 0.164 nan 8.370 nan 0.000 0.484 403 F N 1.033 120.973 119.950 -0.016 0.000 2.146 403 F HA -0.041 4.458 4.527 -0.047 0.000 0.298 403 F C 2.025 177.809 175.800 -0.027 0.000 1.096 403 F CA 0.991 58.982 58.000 -0.015 0.000 1.275 403 F CB -0.124 38.874 39.000 -0.003 0.000 1.008 403 F HN -0.138 nan 8.300 nan 0.000 0.480 404 I N -0.142 120.458 120.570 0.050 0.000 2.286 404 I HA -0.205 3.936 4.170 -0.047 0.000 0.245 404 I C 2.322 178.378 176.117 -0.101 0.000 1.104 404 I CA 1.407 62.676 61.300 -0.053 0.000 1.397 404 I CB -0.546 37.467 38.000 0.022 0.000 1.072 404 I HN 0.064 nan 8.210 nan 0.000 0.417 405 E N 1.488 121.655 120.200 -0.056 0.000 2.118 405 E HA -0.288 4.034 4.350 -0.047 0.000 0.195 405 E C 1.964 178.504 176.600 -0.100 0.000 0.992 405 E CA 1.607 57.971 56.400 -0.061 0.000 0.804 405 E CB -0.147 29.535 29.700 -0.031 0.000 0.741 405 E HN 0.417 nan 8.360 nan 0.000 0.458 406 E N -0.662 119.458 120.200 -0.132 0.000 2.070 406 E HA -0.252 4.070 4.350 -0.047 0.000 0.197 406 E C 1.920 178.380 176.600 -0.233 0.000 1.004 406 E CA 1.272 57.564 56.400 -0.180 0.000 0.805 406 E CB -0.274 29.300 29.700 -0.210 0.000 0.744 406 E HN 0.387 nan 8.360 nan 0.000 0.451 407 A N 1.071 123.719 122.820 -0.286 0.000 1.902 407 A HA -0.193 4.099 4.320 -0.047 0.000 0.217 407 A C 1.960 179.418 177.584 -0.210 0.000 1.181 407 A CA 1.357 53.211 52.037 -0.306 0.000 0.623 407 A CB -0.393 18.388 19.000 -0.365 0.000 0.818 407 A HN 0.185 nan 8.150 nan 0.000 0.443 408 E N -0.004 120.104 120.200 -0.152 0.000 2.077 408 E HA -0.130 4.192 4.350 -0.047 0.000 0.193 408 E C 2.223 178.783 176.600 -0.067 0.000 0.989 408 E CA 1.340 57.682 56.400 -0.097 0.000 0.800 408 E CB -0.721 28.938 29.700 -0.069 0.000 0.746 408 E HN 0.393 nan 8.360 nan 0.000 0.452 409 V N 1.484 121.358 119.914 -0.066 0.000 2.287 409 V HA -0.279 3.813 4.120 -0.047 0.000 0.248 409 V C 2.487 178.592 176.094 0.018 0.000 1.053 409 V CA 1.897 64.185 62.300 -0.020 0.000 1.027 409 V CB -0.491 31.317 31.823 -0.024 0.000 0.646 409 V HN 0.253 nan 8.190 nan 0.000 0.447 410 M N -1.364 118.197 119.600 -0.066 0.000 2.159 410 M HA -0.177 4.275 4.480 -0.047 0.000 0.263 410 M C 2.178 178.501 176.300 0.039 0.000 1.063 410 M CA 1.846 57.123 55.300 -0.039 0.000 1.110 410 M CB -0.366 32.029 32.600 -0.340 0.000 1.374 410 M HN 0.268 nan 8.290 nan 0.000 0.411 411 M N -0.515 119.057 119.600 -0.047 0.000 2.549 411 M HA -0.130 4.321 4.480 -0.047 0.000 0.260 411 M C 0.910 177.213 176.300 0.005 0.000 1.076 411 M CA 1.290 56.562 55.300 -0.047 0.000 1.090 411 M CB -0.127 32.415 32.600 -0.097 0.000 1.418 411 M HN 0.110 nan 8.290 nan 0.000 0.486 412 K N 0.266 120.693 120.400 0.044 0.000 2.455 412 K HA 0.339 4.630 4.320 -0.047 0.000 0.206 412 K C -0.579 176.101 176.600 0.133 0.000 1.027 412 K CA -0.026 56.300 56.287 0.066 0.000 1.113 412 K CB 0.653 33.179 32.500 0.045 0.000 0.850 412 K HN 0.240 nan 8.250 nan 0.000 0.503 413 L N 1.037 122.370 121.223 0.184 0.000 2.401 413 L HA 0.253 4.565 4.340 -0.047 0.000 0.263 413 L C -0.509 176.428 176.870 0.113 0.000 1.004 413 L CA -0.548 54.464 54.840 0.287 0.000 0.881 413 L CB 1.878 44.179 42.059 0.402 0.000 1.219 413 L HN -0.106 nan 8.230 nan 0.000 0.441 414 S N 3.000 118.706 115.700 0.010 0.000 2.461 414 S HA 0.429 4.870 4.470 -0.047 0.000 0.322 414 S C -1.009 173.361 174.600 -0.383 0.000 1.063 414 S CA -0.340 57.782 58.200 -0.130 0.000 1.120 414 S CB 0.070 63.243 63.200 -0.045 0.000 0.968 414 S HN 0.582 nan 8.310 nan 0.000 0.467 415 H N 4.277 123.033 119.070 -0.524 0.000 2.974 415 H HA 0.346 4.876 4.556 -0.044 0.000 0.366 415 H C -2.581 172.568 175.328 -0.298 0.000 1.155 415 H CA -1.513 54.198 56.048 -0.562 0.000 1.186 415 H CB 2.346 31.540 29.762 -0.947 0.000 1.799 415 H HN 0.281 nan 8.280 nan 0.000 0.541 416 P HA -0.104 nan 4.420 nan 0.000 0.220 416 P C 0.418 177.669 177.300 -0.082 0.000 1.144 416 P CA 1.118 64.045 63.100 -0.289 0.000 0.800 416 P CB 0.389 31.882 31.700 -0.346 0.000 0.772 417 K N -1.054 119.432 120.400 0.143 0.000 2.514 417 K HA 0.301 4.592 4.320 -0.047 0.000 0.207 417 K C 0.071 176.687 176.600 0.027 0.000 1.035 417 K CA -0.096 56.260 56.287 0.116 0.000 1.113 417 K CB 0.441 33.024 32.500 0.139 0.000 0.846 417 K HN 0.256 nan 8.250 nan 0.000 0.491 418 L N 0.759 121.979 121.223 -0.004 0.000 2.362 418 L HA 0.366 4.678 4.340 -0.047 0.000 0.275 418 L C 0.121 177.074 176.870 0.139 0.000 0.998 418 L CA -1.094 53.716 54.840 -0.050 0.000 0.820 418 L CB 2.373 44.218 42.059 -0.358 0.000 1.270 418 L HN -0.248 nan 8.230 nan 0.000 0.415 419 V N 3.738 123.829 119.914 0.294 0.000 2.872 419 V HA 0.038 4.130 4.120 -0.047 0.000 0.307 419 V C 0.039 176.283 176.094 0.250 0.000 1.072 419 V CA 0.280 62.716 62.300 0.227 0.000 1.148 419 V CB 1.285 33.212 31.823 0.173 0.000 0.954 419 V HN 0.796 nan 8.190 nan 0.000 0.490 420 Q N 4.262 124.145 119.800 0.139 0.000 2.348 420 Q HA 0.603 4.915 4.340 -0.047 0.000 0.271 420 Q C -1.577 174.393 176.000 -0.049 0.000 1.067 420 Q CA -0.871 54.948 55.803 0.025 0.000 0.839 420 Q CB 2.410 31.100 28.738 -0.080 0.000 1.354 420 Q HN 0.567 nan 8.270 nan 0.000 0.447 421 L N 0.599 121.687 121.223 -0.225 0.000 2.334 421 L HA 0.295 4.606 4.340 -0.047 0.000 0.273 421 L C 0.110 176.742 176.870 -0.396 0.000 1.013 421 L CA -0.113 54.484 54.840 -0.405 0.000 0.816 421 L CB 0.743 42.463 42.059 -0.566 0.000 1.278 421 L HN 0.662 nan 8.230 nan 0.000 0.431 422 Y N 0.664 120.777 120.300 -0.312 0.000 2.365 422 Y HA 0.364 4.887 4.550 -0.046 0.000 0.293 422 Y C 1.386 176.993 175.900 -0.489 0.000 1.119 422 Y CA 0.917 58.788 58.100 -0.381 0.000 1.203 422 Y CB 0.477 38.621 38.460 -0.525 0.000 1.026 422 Y HN 0.712 nan 8.280 nan 0.000 0.549 423 G N -1.090 107.502 108.800 -0.347 0.000 2.344 423 G HA2 0.338 4.270 3.960 -0.047 0.000 0.282 423 G HA3 0.338 4.270 3.960 -0.047 0.000 0.282 423 G C -2.134 172.578 174.900 -0.314 0.000 1.281 423 G CA -0.733 44.173 45.100 -0.324 0.000 0.877 423 G HN -0.213 nan 8.290 nan 0.000 0.494 424 V N -0.459 119.320 119.914 -0.224 0.000 2.588 424 V HA 0.546 4.638 4.120 -0.047 0.000 0.304 424 V C -0.318 175.725 176.094 -0.085 0.000 1.042 424 V CA -0.693 61.515 62.300 -0.154 0.000 0.877 424 V CB 1.485 33.234 31.823 -0.123 0.000 0.996 424 V HN 1.134 nan 8.190 nan 0.000 0.425 425 C N 6.266 125.548 119.300 -0.030 0.000 2.203 425 C HA 0.577 5.009 4.460 -0.047 0.000 0.325 425 C C 1.179 176.201 174.990 0.054 0.000 1.156 425 C CA -0.235 58.794 59.018 0.019 0.000 1.597 425 C CB -1.217 26.553 27.740 0.050 0.000 2.148 425 C HN 0.947 nan 8.230 nan 0.000 0.472 426 L N 3.136 124.383 121.223 0.040 0.000 2.470 426 L HA 0.190 4.502 4.340 -0.047 0.000 0.219 426 L C 2.509 179.402 176.870 0.038 0.000 1.071 426 L CA 0.416 55.282 54.840 0.043 0.000 0.850 426 L CB -0.431 41.646 42.059 0.030 0.000 1.040 426 L HN 0.716 nan 8.230 nan 0.000 0.475 427 E N 0.706 120.928 120.200 0.037 0.000 2.085 427 E HA -0.208 4.114 4.350 -0.047 0.000 0.194 427 E C 0.904 177.519 176.600 0.024 0.000 0.994 427 E CA 0.992 57.410 56.400 0.031 0.000 0.801 427 E CB 0.372 30.093 29.700 0.035 0.000 0.743 427 E HN 0.321 nan 8.360 nan 0.000 0.453 428 Q N -0.542 119.274 119.800 0.027 0.000 2.337 428 Q HA 0.497 4.809 4.340 -0.047 0.000 0.270 428 Q C -1.550 174.452 176.000 0.003 0.000 1.043 428 Q CA -0.548 55.262 55.803 0.012 0.000 0.794 428 Q CB 1.925 30.668 28.738 0.009 0.000 1.281 428 Q HN 0.166 nan 8.270 nan 0.000 0.446 429 A N 4.533 127.346 122.820 -0.012 0.000 2.440 429 A HA 0.487 4.779 4.320 -0.047 0.000 0.251 429 A C -2.086 175.471 177.584 -0.046 0.000 1.089 429 A CA -0.938 51.082 52.037 -0.029 0.000 0.779 429 A CB -0.248 18.734 19.000 -0.031 0.000 1.022 429 A HN 0.642 nan 8.150 nan 0.000 0.492 430 P HA 0.377 nan 4.420 nan 0.000 0.281 430 P C -0.030 177.249 177.300 -0.036 0.000 1.252 430 P CA -0.295 62.763 63.100 -0.069 0.000 0.778 430 P CB 0.528 32.173 31.700 -0.092 0.000 0.895 431 I N 1.174 121.724 120.570 -0.033 0.000 2.892 431 I HA 0.280 4.421 4.170 -0.047 0.000 0.287 431 I C 0.328 176.523 176.117 0.131 0.000 1.205 431 I CA -0.454 60.879 61.300 0.055 0.000 1.409 431 I CB -0.095 37.963 38.000 0.096 0.000 1.367 431 I HN 0.443 nan 8.210 nan 0.000 0.597 432 C N 4.571 124.024 119.300 0.255 0.000 3.090 432 C HA 0.795 5.227 4.460 -0.047 0.000 0.305 432 C C -0.750 174.403 174.990 0.272 0.000 1.292 432 C CA -1.033 58.204 59.018 0.364 0.000 1.482 432 C CB 1.019 28.942 27.740 0.305 0.000 1.897 432 C HN 0.803 nan 8.230 nan 0.000 0.469 433 L N 2.091 123.456 121.223 0.236 0.000 2.322 433 L HA 0.693 5.004 4.340 -0.047 0.000 0.279 433 L C -0.047 176.767 176.870 -0.092 0.000 1.036 433 L CA -0.379 54.407 54.840 -0.090 0.000 0.807 433 L CB 1.843 43.741 42.059 -0.268 0.000 1.226 433 L HN 0.727 nan 8.230 nan 0.000 0.433 434 V N 4.166 123.907 119.914 -0.289 0.000 2.313 434 V HA 0.427 4.519 4.120 -0.047 0.000 0.278 434 V C -0.264 175.686 176.094 -0.240 0.000 1.017 434 V CA -0.520 61.663 62.300 -0.195 0.000 0.823 434 V CB 0.592 32.240 31.823 -0.292 0.000 1.010 434 V HN 0.400 nan 8.190 nan 0.000 0.443 435 F N 2.315 122.272 119.950 0.012 0.000 2.440 435 F HA 0.470 4.977 4.527 -0.033 0.000 0.328 435 F C 0.995 176.882 175.800 0.146 0.000 1.070 435 F CA -0.924 57.091 58.000 0.025 0.000 1.011 435 F CB 1.144 40.141 39.000 -0.006 0.000 1.226 435 F HN 0.619 nan 8.300 nan 0.000 0.491 436 E N 0.912 121.286 120.200 0.289 0.000 2.415 436 E HA 0.015 4.337 4.350 -0.047 0.000 0.262 436 E C -1.126 175.644 176.600 0.284 0.000 1.038 436 E CA -0.368 56.203 56.400 0.285 0.000 0.921 436 E CB 0.558 30.313 29.700 0.091 0.000 0.950 436 E HN 0.440 nan 8.360 nan 0.000 0.438 437 F N 3.204 123.225 119.950 0.119 0.000 2.410 437 F HA 0.235 4.740 4.527 -0.036 0.000 0.348 437 F C -0.381 175.420 175.800 0.002 0.000 1.106 437 F CA -0.800 57.218 58.000 0.031 0.000 1.163 437 F CB 0.920 39.908 39.000 -0.019 0.000 1.129 437 F HN 0.382 nan 8.300 nan 0.000 0.516 438 M N 6.947 126.141 119.600 -0.675 0.000 2.044 438 M HA 0.147 4.599 4.480 -0.047 0.000 0.333 438 M C 1.066 176.841 176.300 -0.876 0.000 1.004 438 M CA -0.269 54.698 55.300 -0.555 0.000 0.954 438 M CB 1.162 33.570 32.600 -0.320 0.000 1.468 438 M HN 0.753 nan 8.290 nan 0.000 0.414 439 E N 2.009 121.793 120.200 -0.693 0.000 2.160 439 E HA -0.213 4.109 4.350 -0.047 0.000 0.195 439 E C 0.365 176.649 176.600 -0.527 0.000 0.991 439 E CA 1.480 57.517 56.400 -0.604 0.000 0.810 439 E CB -0.080 29.409 29.700 -0.351 0.000 0.742 439 E HN 0.629 nan 8.360 nan 0.000 0.466 440 H N 0.681 119.585 119.070 -0.276 0.000 2.517 440 H HA 0.268 4.793 4.556 -0.052 0.000 0.282 440 H C 1.275 176.497 175.328 -0.177 0.000 1.023 440 H CA 0.482 56.395 56.048 -0.225 0.000 1.169 440 H CB 0.491 29.940 29.762 -0.521 0.000 1.454 440 H HN 0.365 nan 8.280 nan 0.000 0.556 441 G N 0.672 109.376 108.800 -0.160 0.000 2.575 441 G HA2 -0.331 3.601 3.960 -0.047 0.000 0.267 441 G HA3 -0.331 3.601 3.960 -0.047 0.000 0.267 441 G C 0.100 174.959 174.900 -0.069 0.000 1.264 441 G CA -0.112 44.918 45.100 -0.117 0.000 0.935 441 G HN 0.482 nan 8.290 nan 0.000 0.568 442 C N 0.037 119.326 119.300 -0.019 0.000 2.662 442 C HA 0.336 4.768 4.460 -0.047 0.000 0.420 442 C C 2.284 177.307 174.990 0.055 0.000 1.314 442 C CA 0.422 59.439 59.018 -0.002 0.000 1.963 442 C CB 0.353 28.097 27.740 0.005 0.000 2.686 442 C HN 0.834 nan 8.230 nan 0.000 0.609 443 L N 4.154 125.400 121.223 0.039 0.000 2.012 443 L HA -0.135 4.177 4.340 -0.047 0.000 0.210 443 L C 2.660 179.594 176.870 0.108 0.000 1.073 443 L CA 2.694 57.580 54.840 0.078 0.000 0.748 443 L CB -0.888 41.187 42.059 0.026 0.000 0.891 443 L HN 0.893 nan 8.230 nan 0.000 0.431 444 S N -1.124 114.623 115.700 0.078 0.000 2.365 444 S HA -0.247 4.195 4.470 -0.047 0.000 0.225 444 S C 1.753 176.413 174.600 0.099 0.000 1.039 444 S CA 1.474 59.728 58.200 0.089 0.000 1.033 444 S CB -1.008 62.245 63.200 0.089 0.000 0.887 444 S HN 0.548 nan 8.310 nan 0.000 0.447 445 D N 0.252 120.715 120.400 0.106 0.000 2.097 445 D HA -0.048 4.564 4.640 -0.047 0.000 0.197 445 D C 1.725 178.114 176.300 0.149 0.000 0.984 445 D CA 1.248 55.314 54.000 0.111 0.000 0.826 445 D CB -0.606 40.255 40.800 0.101 0.000 0.973 445 D HN 0.540 nan 8.370 nan 0.000 0.460 446 Y N 1.574 121.909 120.300 0.058 0.000 2.181 446 Y HA -0.156 4.362 4.550 -0.053 0.000 0.288 446 Y C 2.230 178.223 175.900 0.155 0.000 1.146 446 Y CA 1.184 59.336 58.100 0.086 0.000 1.164 446 Y CB -0.437 38.068 38.460 0.075 0.000 0.982 446 Y HN -0.098 nan 8.280 nan 0.000 0.515 447 L N -0.424 120.871 121.223 0.120 0.000 2.046 447 L HA -0.256 4.055 4.340 -0.047 0.000 0.208 447 L C 2.570 179.492 176.870 0.087 0.000 1.077 447 L CA 1.737 56.620 54.840 0.073 0.000 0.747 447 L CB -0.478 41.555 42.059 -0.044 0.000 0.896 447 L HN 0.111 nan 8.230 nan 0.000 0.432 448 R N -0.518 120.010 120.500 0.046 0.000 2.075 448 R HA -0.125 4.187 4.340 -0.047 0.000 0.232 448 R C 2.438 178.733 176.300 -0.009 0.000 1.126 448 R CA 1.891 58.008 56.100 0.028 0.000 0.963 448 R CB -0.631 29.694 30.300 0.042 0.000 0.858 448 R HN 0.516 nan 8.270 nan 0.000 0.435 449 T N -2.137 112.397 114.554 -0.033 0.000 2.904 449 T HA -0.119 4.203 4.350 -0.047 0.000 0.267 449 T C 1.785 176.384 174.700 -0.170 0.000 1.059 449 T CA 0.858 62.916 62.100 -0.070 0.000 1.137 449 T CB 0.033 68.883 68.868 -0.029 0.000 0.879 449 T HN 0.041 nan 8.240 nan 0.000 0.467 450 Q N 0.647 120.268 119.800 -0.298 0.000 2.280 450 Q HA 0.337 4.649 4.340 -0.047 0.000 0.201 450 Q C 0.649 176.358 176.000 -0.485 0.000 0.890 450 Q CA -0.298 55.184 55.803 -0.534 0.000 0.947 450 Q CB -0.072 28.051 28.738 -1.024 0.000 1.081 450 Q HN 0.482 nan 8.270 nan 0.000 0.502 451 R N -0.858 119.547 120.500 -0.159 0.000 2.537 451 R HA 0.091 4.402 4.340 -0.047 0.000 0.281 451 R C 0.537 176.765 176.300 -0.120 0.000 0.988 451 R CA 1.472 57.546 56.100 -0.043 0.000 1.077 451 R CB -0.173 30.124 30.300 -0.005 0.000 0.932 451 R HN 0.445 nan 8.270 nan 0.000 0.409 452 G N 3.158 111.910 108.800 -0.080 0.000 2.213 452 G HA2 -0.256 3.676 3.960 -0.047 0.000 0.236 452 G HA3 -0.256 3.676 3.960 -0.047 0.000 0.236 452 G C 0.440 175.248 174.900 -0.154 0.000 0.991 452 G CA 0.213 45.258 45.100 -0.091 0.000 0.629 452 G HN 0.567 nan 8.290 nan 0.000 0.517 453 L N -0.015 121.012 121.223 -0.325 0.000 2.693 453 L HA 0.475 4.786 4.340 -0.047 0.000 0.235 453 L C 0.376 177.014 176.870 -0.386 0.000 1.127 453 L CA -0.267 54.341 54.840 -0.386 0.000 0.914 453 L CB 0.202 41.960 42.059 -0.502 0.000 1.193 453 L HN 0.169 nan 8.230 nan 0.000 0.502 454 F N 0.891 120.782 119.950 -0.099 0.000 2.411 454 F HA 0.492 4.999 4.527 -0.033 0.000 0.350 454 F C 0.894 176.654 175.800 -0.066 0.000 1.114 454 F CA -0.871 57.072 58.000 -0.096 0.000 1.135 454 F CB 0.895 39.815 39.000 -0.134 0.000 1.120 454 F HN -0.130 nan 8.300 nan 0.000 0.495 455 A N 2.391 125.300 122.820 0.148 0.000 2.340 455 A HA 0.579 4.871 4.320 -0.047 0.000 0.268 455 A C 1.153 178.784 177.584 0.080 0.000 1.100 455 A CA 0.053 52.145 52.037 0.091 0.000 0.803 455 A CB 0.556 19.595 19.000 0.065 0.000 1.043 455 A HN 0.992 nan 8.150 nan 0.000 0.488 456 A N 1.263 124.136 122.820 0.089 0.000 1.948 456 A HA -0.180 4.112 4.320 -0.047 0.000 0.220 456 A C 1.690 179.337 177.584 0.105 0.000 1.177 456 A CA 2.366 54.485 52.037 0.137 0.000 0.636 456 A CB -0.632 18.492 19.000 0.206 0.000 0.815 456 A HN 0.878 nan 8.150 nan 0.000 0.449 457 E N -0.503 119.747 120.200 0.083 0.000 2.110 457 E HA -0.103 4.218 4.350 -0.047 0.000 0.193 457 E C 2.085 178.703 176.600 0.030 0.000 0.988 457 E CA 1.779 58.219 56.400 0.067 0.000 0.804 457 E CB -0.689 29.045 29.700 0.056 0.000 0.745 457 E HN 0.618 nan 8.360 nan 0.000 0.458 458 T N 0.820 115.385 114.554 0.019 0.000 2.777 458 T HA -0.054 4.268 4.350 -0.047 0.000 0.266 458 T C 1.866 176.491 174.700 -0.124 0.000 1.040 458 T CA 0.825 62.928 62.100 0.006 0.000 1.141 458 T CB -0.217 68.715 68.868 0.107 0.000 0.868 458 T HN 0.061 nan 8.240 nan 0.000 0.444 459 L N 0.363 121.421 121.223 -0.274 0.000 2.046 459 L HA -0.034 4.277 4.340 -0.047 0.000 0.208 459 L C 2.442 178.991 176.870 -0.534 0.000 1.077 459 L CA 0.692 55.153 54.840 -0.632 0.000 0.747 459 L CB -0.595 40.809 42.059 -1.092 0.000 0.896 459 L HN 0.201 nan 8.230 nan 0.000 0.432 460 L N 0.446 121.550 121.223 -0.198 0.000 2.046 460 L HA -0.067 4.245 4.340 -0.047 0.000 0.208 460 L C 2.384 179.284 176.870 0.051 0.000 1.077 460 L CA 2.056 56.963 54.840 0.112 0.000 0.747 460 L CB -1.161 41.046 42.059 0.246 0.000 0.896 460 L HN 0.145 nan 8.230 nan 0.000 0.432 461 G N -0.787 108.018 108.800 0.008 0.000 2.442 461 G HA2 -0.313 3.619 3.960 -0.047 0.000 0.219 461 G HA3 -0.313 3.619 3.960 -0.047 0.000 0.219 461 G C 1.563 176.468 174.900 0.008 0.000 1.141 461 G CA 1.143 46.254 45.100 0.019 0.000 0.763 461 G HN 0.418 nan 8.290 nan 0.000 0.554 462 M N -0.097 119.473 119.600 -0.051 0.000 2.117 462 M HA -0.091 4.361 4.480 -0.047 0.000 0.262 462 M C 2.741 179.046 176.300 0.008 0.000 1.065 462 M CA 1.133 56.399 55.300 -0.056 0.000 1.114 462 M CB -0.475 32.030 32.600 -0.158 0.000 1.361 462 M HN 0.295 nan 8.290 nan 0.000 0.408 463 C N 0.292 119.605 119.300 0.022 0.000 2.429 463 C HA -0.115 4.317 4.460 -0.047 0.000 0.277 463 C C 2.661 177.836 174.990 0.308 0.000 1.262 463 C CA 0.581 59.699 59.018 0.167 0.000 1.733 463 C CB -1.122 26.725 27.740 0.178 0.000 2.010 463 C HN 0.518 nan 8.230 nan 0.000 0.483 464 L N 0.722 122.059 121.223 0.190 0.000 2.017 464 L HA -0.176 4.136 4.340 -0.047 0.000 0.208 464 L C 2.373 179.309 176.870 0.109 0.000 1.073 464 L CA 1.557 56.486 54.840 0.148 0.000 0.745 464 L CB -0.717 41.402 42.059 0.099 0.000 0.894 464 L HN 0.298 nan 8.230 nan 0.000 0.432 465 D N -0.370 120.082 120.400 0.087 0.000 2.106 465 D HA -0.184 4.428 4.640 -0.047 0.000 0.191 465 D C 2.283 178.620 176.300 0.061 0.000 0.997 465 D CA 1.417 55.455 54.000 0.064 0.000 0.834 465 D CB -0.366 40.458 40.800 0.040 0.000 0.956 465 D HN 0.086 nan 8.370 nan 0.000 0.448 466 V N 0.390 120.370 119.914 0.109 0.000 2.295 466 V HA -0.262 3.830 4.120 -0.047 0.000 0.246 466 V C 2.743 178.849 176.094 0.020 0.000 1.049 466 V CA 1.455 63.828 62.300 0.120 0.000 1.024 466 V CB -0.555 31.433 31.823 0.275 0.000 0.648 466 V HN 0.356 nan 8.190 nan 0.000 0.447 467 C N 0.113 119.450 119.300 0.062 0.000 2.413 467 C HA -0.169 4.263 4.460 -0.047 0.000 0.277 467 C C 2.699 177.568 174.990 -0.201 0.000 1.265 467 C CA 1.502 60.383 59.018 -0.229 0.000 1.752 467 C CB -1.002 26.644 27.740 -0.156 0.000 1.998 467 C HN 0.660 nan 8.230 nan 0.000 0.489 468 E N -0.043 120.102 120.200 -0.090 0.000 2.038 468 E HA -0.117 4.205 4.350 -0.047 0.000 0.195 468 E C 2.368 178.761 176.600 -0.345 0.000 1.000 468 E CA 1.448 57.795 56.400 -0.087 0.000 0.803 468 E CB -0.530 29.224 29.700 0.090 0.000 0.750 468 E HN 0.758 nan 8.360 nan 0.000 0.448 469 G N 1.077 109.663 108.800 -0.357 0.000 2.440 469 G HA2 -0.260 3.672 3.960 -0.047 0.000 0.218 469 G HA3 -0.260 3.672 3.960 -0.047 0.000 0.218 469 G C 1.494 176.100 174.900 -0.490 0.000 1.154 469 G CA 0.819 45.601 45.100 -0.529 0.000 0.767 469 G HN 0.060 nan 8.290 nan 0.000 0.552 470 M N 1.112 120.392 119.600 -0.532 0.000 2.175 470 M HA 0.126 4.578 4.480 -0.047 0.000 0.264 470 M C 2.965 178.846 176.300 -0.698 0.000 1.063 470 M CA 0.980 55.780 55.300 -0.834 0.000 1.119 470 M CB -1.221 30.396 32.600 -1.638 0.000 1.377 470 M HN 0.320 nan 8.290 nan 0.000 0.415 471 A N -1.009 121.552 122.820 -0.432 0.000 1.933 471 A HA -0.217 4.075 4.320 -0.047 0.000 0.218 471 A C 2.165 179.669 177.584 -0.133 0.000 1.175 471 A CA 1.319 53.267 52.037 -0.150 0.000 0.628 471 A CB -1.093 17.872 19.000 -0.059 0.000 0.814 471 A HN 0.515 nan 8.150 nan 0.000 0.444 472 Y N 0.491 120.586 120.300 -0.342 0.000 2.145 472 Y HA -0.160 4.357 4.550 -0.054 0.000 0.286 472 Y C 1.945 177.708 175.900 -0.228 0.000 1.145 472 Y CA 1.915 59.840 58.100 -0.291 0.000 1.148 472 Y CB -0.237 37.935 38.460 -0.480 0.000 0.981 472 Y HN 0.213 nan 8.280 nan 0.000 0.507 473 L N 0.220 121.344 121.223 -0.166 0.000 2.046 473 L HA -0.211 4.100 4.340 -0.047 0.000 0.208 473 L C 2.566 179.348 176.870 -0.146 0.000 1.077 473 L CA 1.869 56.606 54.840 -0.172 0.000 0.747 473 L CB -0.682 41.285 42.059 -0.154 0.000 0.896 473 L HN 0.333 nan 8.230 nan 0.000 0.432 474 E N 0.296 120.429 120.200 -0.111 0.000 2.070 474 E HA -0.300 4.022 4.350 -0.047 0.000 0.197 474 E C 2.169 178.735 176.600 -0.058 0.000 1.004 474 E CA 1.445 57.842 56.400 -0.005 0.000 0.805 474 E CB -0.014 29.753 29.700 0.111 0.000 0.744 474 E HN 0.321 nan 8.360 nan 0.000 0.451 475 E N 0.126 120.250 120.200 -0.127 0.000 2.110 475 E HA -0.158 4.164 4.350 -0.047 0.000 0.193 475 E C 1.558 178.048 176.600 -0.184 0.000 0.988 475 E CA 1.111 57.422 56.400 -0.148 0.000 0.804 475 E CB -0.091 29.499 29.700 -0.183 0.000 0.745 475 E HN 0.329 nan 8.360 nan 0.000 0.458 476 A N 0.112 122.771 122.820 -0.270 0.000 2.259 476 A HA 0.085 4.377 4.320 -0.047 0.000 0.208 476 A C 0.819 178.338 177.584 -0.109 0.000 1.201 476 A CA 0.783 52.680 52.037 -0.233 0.000 0.824 476 A CB -0.127 18.672 19.000 -0.334 0.000 0.838 476 A HN 0.129 nan 8.150 nan 0.000 0.485 477 S N -1.467 114.189 115.700 -0.073 0.000 3.682 477 S HA -0.126 4.316 4.470 -0.047 0.000 0.354 477 S C -0.078 174.521 174.600 -0.003 0.000 1.034 477 S CA 0.727 58.913 58.200 -0.022 0.000 1.084 477 S CB -1.933 61.257 63.200 -0.017 0.000 0.903 477 S HN 0.581 nan 8.310 nan 0.000 0.470 478 V N 2.147 122.060 119.914 -0.002 0.000 2.357 478 V HA 0.445 4.536 4.120 -0.047 0.000 0.284 478 V C 0.356 176.489 176.094 0.066 0.000 1.018 478 V CA -0.541 61.777 62.300 0.030 0.000 0.841 478 V CB 1.461 33.308 31.823 0.040 0.000 0.991 478 V HN 0.447 nan 8.190 nan 0.000 0.437 479 I N 4.449 125.069 120.570 0.083 0.000 2.342 479 I HA 0.297 4.439 4.170 -0.047 0.000 0.291 479 I C 1.457 177.660 176.117 0.143 0.000 1.010 479 I CA -0.451 60.932 61.300 0.139 0.000 1.308 479 I CB 0.888 38.970 38.000 0.137 0.000 1.400 479 I HN 0.688 nan 8.210 nan 0.000 0.488 480 H N 7.176 126.321 119.070 0.125 0.000 2.307 480 H HA -0.002 4.604 4.556 0.084 0.000 0.303 480 H C 1.165 176.555 175.328 0.102 0.000 1.073 480 H CA 1.883 58.007 56.048 0.127 0.000 1.338 480 H CB 0.426 30.272 29.762 0.139 0.000 1.389 480 H HN 0.643 nan 8.280 nan 0.000 0.503 481 R N -1.063 119.661 120.500 0.373 0.000 3.603 481 R HA -0.175 4.137 4.340 -0.047 0.000 0.479 481 R C -0.327 176.182 176.300 0.349 0.000 0.745 481 R CA 1.337 57.613 56.100 0.294 0.000 1.476 481 R CB -1.499 28.777 30.300 -0.040 0.000 2.147 481 R HN 0.341 nan 8.270 nan 0.000 0.447 482 D N 0.333 121.014 120.400 0.468 0.000 2.940 482 D HA 0.164 4.776 4.640 -0.047 0.000 0.366 482 D C -1.111 175.204 176.300 0.025 0.000 1.446 482 D CA -0.391 53.769 54.000 0.267 0.000 0.780 482 D CB 0.381 41.307 40.800 0.211 0.000 1.206 482 D HN 0.044 nan 8.370 nan 0.000 0.454 483 L N 1.568 122.717 121.223 -0.124 0.000 2.418 483 L HA 0.656 4.968 4.340 -0.047 0.000 0.274 483 L C -0.484 176.294 176.870 -0.154 0.000 1.135 483 L CA 0.308 54.933 54.840 -0.358 0.000 0.870 483 L CB 0.418 42.386 42.059 -0.151 0.000 1.154 483 L HN 0.194 nan 8.230 nan 0.000 0.462 484 A N 3.890 126.569 122.820 -0.236 0.000 2.586 484 A HA 0.685 4.976 4.320 -0.047 0.000 0.291 484 A C 0.466 177.987 177.584 -0.105 0.000 1.062 484 A CA -0.159 51.706 52.037 -0.286 0.000 0.666 484 A CB 0.343 18.730 19.000 -1.022 0.000 1.281 484 A HN 1.016 nan 8.150 nan 0.000 0.421 485 A N 0.573 123.413 122.820 0.034 0.000 1.978 485 A HA -0.149 4.143 4.320 -0.047 0.000 0.220 485 A C 1.960 179.542 177.584 -0.003 0.000 1.170 485 A CA 2.072 54.134 52.037 0.043 0.000 0.636 485 A CB -0.607 18.455 19.000 0.104 0.000 0.810 485 A HN 1.118 nan 8.150 nan 0.000 0.448 486 R N -0.851 119.620 120.500 -0.048 0.000 2.189 486 R HA -0.042 4.269 4.340 -0.047 0.000 0.223 486 R C 0.170 176.433 176.300 -0.062 0.000 1.092 486 R CA 1.576 57.644 56.100 -0.054 0.000 0.989 486 R CB -0.392 29.856 30.300 -0.088 0.000 0.876 486 R HN 0.325 nan 8.270 nan 0.000 0.457 487 N N 0.102 118.757 118.700 -0.074 0.000 2.279 487 N HA 0.136 4.848 4.740 -0.047 0.000 0.226 487 N C -0.986 174.528 175.510 0.006 0.000 1.126 487 N CA -0.093 52.943 53.050 -0.024 0.000 0.846 487 N CB 0.526 39.024 38.487 0.018 0.000 1.050 487 N HN 0.162 nan 8.380 nan 0.000 0.502 488 C N 0.422 119.715 119.300 -0.012 0.000 2.614 488 C HA 0.646 5.078 4.460 -0.047 0.000 0.320 488 C C 0.057 175.031 174.990 -0.026 0.000 1.200 488 C CA -0.864 58.153 59.018 -0.002 0.000 1.700 488 C CB 1.341 29.082 27.740 0.003 0.000 2.275 488 C HN 0.167 nan 8.230 nan 0.000 0.492 489 L N 1.589 122.789 121.223 -0.038 0.000 2.370 489 L HA 0.767 5.079 4.340 -0.047 0.000 0.266 489 L C -0.904 175.909 176.870 -0.095 0.000 1.002 489 L CA -0.615 54.178 54.840 -0.078 0.000 0.818 489 L CB 1.786 43.782 42.059 -0.105 0.000 1.325 489 L HN 0.337 nan 8.230 nan 0.000 0.418 490 V N 1.198 121.026 119.914 -0.143 0.000 2.409 490 V HA 0.713 4.804 4.120 -0.047 0.000 0.291 490 V C 0.442 176.432 176.094 -0.173 0.000 1.020 490 V CA -0.268 61.915 62.300 -0.195 0.000 0.848 490 V CB 1.053 32.626 31.823 -0.417 0.000 0.990 490 V HN 0.934 nan 8.190 nan 0.000 0.430 491 G N 3.265 111.995 108.800 -0.116 0.000 3.039 491 G HA2 0.485 4.416 3.960 -0.047 0.000 0.159 491 G HA3 0.485 4.416 3.960 -0.047 0.000 0.159 491 G C -0.420 174.461 174.900 -0.031 0.000 1.284 491 G CA -0.671 44.364 45.100 -0.109 0.000 0.996 491 G HN 0.633 nan 8.290 nan 0.000 0.592 492 E N 0.548 120.731 120.200 -0.028 0.000 2.415 492 E HA 0.110 4.432 4.350 -0.047 0.000 0.263 492 E C -0.290 176.334 176.600 0.040 0.000 0.995 492 E CA 0.463 56.870 56.400 0.013 0.000 0.915 492 E CB 0.166 29.874 29.700 0.012 0.000 0.951 492 E HN 0.469 nan 8.360 nan 0.000 0.449 493 N N 3.304 122.051 118.700 0.078 0.000 2.721 493 N HA -0.291 4.421 4.740 -0.047 0.000 0.249 493 N C -0.733 174.806 175.510 0.049 0.000 1.072 493 N CA 0.845 53.936 53.050 0.068 0.000 0.710 493 N CB -0.820 37.694 38.487 0.045 0.000 0.993 493 N HN 0.632 nan 8.380 nan 0.000 0.547 494 Q N -3.826 115.999 119.800 0.041 0.000 2.481 494 Q HA -0.221 4.090 4.340 -0.047 0.000 0.258 494 Q C -0.616 175.369 176.000 -0.025 0.000 0.961 494 Q CA 0.920 56.708 55.803 -0.025 0.000 1.121 494 Q CB -1.540 27.222 28.738 0.039 0.000 1.503 494 Q HN 0.407 nan 8.270 nan 0.000 0.544 495 V N 1.991 121.896 119.914 -0.016 0.000 2.585 495 V HA 0.019 4.110 4.120 -0.047 0.000 0.296 495 V C 0.711 176.784 176.094 -0.036 0.000 1.035 495 V CA 0.350 62.639 62.300 -0.018 0.000 1.084 495 V CB 0.533 32.348 31.823 -0.014 0.000 0.953 495 V HN 0.148 nan 8.190 nan 0.000 0.483 496 I N 5.466 126.022 120.570 -0.024 0.000 2.359 496 I HA 0.485 4.627 4.170 -0.047 0.000 0.294 496 I C 0.178 176.290 176.117 -0.007 0.000 0.987 496 I CA -0.519 60.766 61.300 -0.025 0.000 1.225 496 I CB 1.171 39.162 38.000 -0.015 0.000 1.366 496 I HN 0.602 nan 8.210 nan 0.000 0.466 497 K N 4.589 124.984 120.400 -0.009 0.000 2.316 497 K HA 0.580 4.872 4.320 -0.047 0.000 0.251 497 K C -0.902 175.720 176.600 0.036 0.000 0.934 497 K CA -0.840 55.455 56.287 0.013 0.000 0.802 497 K CB 2.889 35.401 32.500 0.020 0.000 1.171 497 K HN 0.241 nan 8.250 nan 0.000 0.426 498 V N 1.810 121.753 119.914 0.049 0.000 2.614 498 V HA 0.104 4.196 4.120 -0.047 0.000 0.291 498 V C 0.401 176.672 176.094 0.295 0.000 1.049 498 V CA 0.026 62.398 62.300 0.119 0.000 1.038 498 V CB 1.292 33.148 31.823 0.055 0.000 0.980 498 V HN 0.765 nan 8.190 nan 0.000 0.481 499 S N 1.711 117.581 115.700 0.283 0.000 2.689 499 S HA 0.483 4.924 4.470 -0.047 0.000 0.306 499 S C -0.399 174.335 174.600 0.225 0.000 1.104 499 S CA -0.483 57.837 58.200 0.199 0.000 0.973 499 S CB 1.063 64.243 63.200 -0.035 0.000 1.121 499 S HN 0.913 nan 8.310 nan 0.000 0.523 500 D N 0.769 121.113 120.400 -0.093 0.000 2.689 500 D HA -0.152 4.460 4.640 -0.047 0.000 0.237 500 D C -0.351 175.751 176.300 -0.330 0.000 1.148 500 D CA 1.404 55.295 54.000 -0.182 0.000 0.656 500 D CB -1.792 38.970 40.800 -0.063 0.000 1.050 500 D HN 0.388 nan 8.370 nan 0.000 0.426 522 V N 1.675 121.724 119.914 0.226 0.000 2.568 522 V HA -0.254 3.838 4.120 -0.047 0.000 0.253 522 V C 1.924 178.077 176.094 0.097 0.000 1.072 522 V CA 1.912 64.283 62.300 0.119 0.000 1.084 522 V CB -0.102 31.685 31.823 -0.059 0.000 0.676 522 V HN 0.438 nan 8.190 nan 0.000 0.469 523 K N -1.169 119.299 120.400 0.114 0.000 2.283 523 K HA -0.136 4.155 4.320 -0.047 0.000 0.202 523 K C 1.606 178.162 176.600 -0.074 0.000 1.048 523 K CA 1.488 57.708 56.287 -0.112 0.000 0.948 523 K CB -0.111 32.190 32.500 -0.333 0.000 0.742 523 K HN 0.607 nan 8.250 nan 0.000 0.458 524 W N 0.431 121.894 121.300 0.273 0.000 3.127 524 W HA 0.317 4.970 4.660 -0.012 0.000 0.344 524 W C 0.169 176.921 176.519 0.389 0.000 1.151 524 W CA -0.626 56.935 57.345 0.361 0.000 1.765 524 W CB 0.329 29.960 29.460 0.284 0.000 1.085 524 W HN -0.114 nan 8.180 nan 0.000 0.596 525 A N 1.513 124.577 122.820 0.407 0.000 2.331 525 A HA 0.416 4.708 4.320 -0.047 0.000 0.283 525 A C 0.739 178.106 177.584 -0.362 0.000 1.142 525 A CA -0.156 51.967 52.037 0.142 0.000 0.812 525 A CB 0.411 19.506 19.000 0.158 0.000 1.074 525 A HN 0.070 nan 8.150 nan 0.000 0.497 526 S N 2.563 117.822 115.700 -0.734 0.000 2.589 526 S HA 0.286 4.728 4.470 -0.047 0.000 0.265 526 S C -1.926 171.769 174.600 -1.509 0.000 1.342 526 S CA -0.636 56.670 58.200 -1.490 0.000 1.005 526 S CB 0.342 63.113 63.200 -0.716 0.000 0.909 526 S HN 0.443 nan 8.310 nan 0.000 0.555 527 P HA -0.157 nan 4.420 nan 0.000 0.216 527 P C 1.597 178.083 177.300 -1.357 0.000 1.150 527 P CA 1.355 63.363 63.100 -1.819 0.000 0.837 527 P CB -0.080 31.105 31.700 -0.858 0.000 0.786 528 E N -0.278 119.466 120.200 -0.759 0.000 2.274 528 E HA -0.067 4.255 4.350 -0.047 0.000 0.194 528 E C 1.717 178.039 176.600 -0.463 0.000 0.996 528 E CA 0.993 57.169 56.400 -0.373 0.000 0.840 528 E CB -1.123 28.547 29.700 -0.051 0.000 0.772 528 E HN 0.103 nan 8.360 nan 0.000 0.491 529 V N 1.322 120.847 119.914 -0.649 0.000 2.331 529 V HA -0.154 3.937 4.120 -0.047 0.000 0.242 529 V C 2.367 178.188 176.094 -0.455 0.000 1.034 529 V CA 1.839 63.770 62.300 -0.616 0.000 1.027 529 V CB -0.825 30.600 31.823 -0.663 0.000 0.667 529 V HN 0.414 nan 8.190 nan 0.000 0.457 530 F N -0.222 119.499 119.950 -0.382 0.000 2.502 530 F HA 0.003 4.499 4.527 -0.052 0.000 0.298 530 F C 2.016 177.604 175.800 -0.353 0.000 1.111 530 F CA 1.069 58.885 58.000 -0.306 0.000 1.445 530 F CB -0.566 38.270 39.000 -0.273 0.000 1.081 530 F HN 0.049 nan 8.300 nan 0.000 0.558 531 S N 0.095 115.514 115.700 -0.467 0.000 2.452 531 S HA 0.199 4.640 4.470 -0.047 0.000 0.225 531 S C 1.070 175.313 174.600 -0.595 0.000 1.057 531 S CA 0.377 58.167 58.200 -0.684 0.000 0.949 531 S CB -0.307 62.023 63.200 -1.450 0.000 0.836 531 S HN 0.450 nan 8.310 nan 0.000 0.518 532 F N 1.116 120.984 119.950 -0.136 0.000 2.706 532 F HA 0.372 4.871 4.527 -0.047 0.000 0.313 532 F C 0.852 176.597 175.800 -0.091 0.000 1.096 532 F CA -0.373 57.568 58.000 -0.099 0.000 1.219 532 F CB 0.088 39.022 39.000 -0.109 0.000 1.051 532 F HN -0.112 nan 8.300 nan 0.000 0.568 533 S N 1.093 116.765 115.700 -0.047 0.000 3.641 533 S HA -0.279 4.163 4.470 -0.047 0.000 0.346 533 S C 0.503 175.069 174.600 -0.056 0.000 1.074 533 S CA 0.359 58.522 58.200 -0.061 0.000 1.026 533 S CB -1.432 61.832 63.200 0.106 0.000 0.908 533 S HN 0.555 nan 8.310 nan 0.000 0.479 534 R N 1.068 121.484 120.500 -0.140 0.000 2.565 534 R HA 0.354 4.665 4.340 -0.047 0.000 0.286 534 R C -0.800 175.429 176.300 -0.119 0.000 1.256 534 R CA -0.286 55.790 56.100 -0.041 0.000 1.238 534 R CB 0.142 30.456 30.300 0.023 0.000 1.153 534 R HN 0.282 nan 8.270 nan 0.000 0.553 535 Y N 1.194 121.519 120.300 0.041 0.000 2.301 535 Y HA 0.268 4.784 4.550 -0.055 0.000 0.325 535 Y C 0.803 176.738 175.900 0.059 0.000 1.203 535 Y CA 0.448 58.581 58.100 0.054 0.000 1.255 535 Y CB 1.701 40.201 38.460 0.067 0.000 1.232 535 Y HN 0.627 nan 8.280 nan 0.000 0.501 536 S N -1.318 114.525 115.700 0.237 0.000 2.655 536 S HA 0.236 4.677 4.470 -0.047 0.000 0.266 536 S C 0.084 174.802 174.600 0.197 0.000 1.149 536 S CA -0.669 57.634 58.200 0.170 0.000 0.818 536 S CB 0.949 64.211 63.200 0.104 0.000 1.130 536 S HN 0.402 nan 8.310 nan 0.000 0.476 537 S N 0.852 116.656 115.700 0.173 0.000 2.399 537 S HA -0.058 4.383 4.470 -0.047 0.000 0.231 537 S C 1.639 176.339 174.600 0.165 0.000 1.022 537 S CA 1.016 59.358 58.200 0.235 0.000 0.983 537 S CB -0.386 62.947 63.200 0.222 0.000 0.803 537 S HN 0.570 nan 8.310 nan 0.000 0.480 538 K N 1.705 122.155 120.400 0.083 0.000 2.147 538 K HA -0.003 4.289 4.320 -0.047 0.000 0.205 538 K C 2.439 179.106 176.600 0.112 0.000 1.049 538 K CA 1.341 57.648 56.287 0.034 0.000 0.936 538 K CB -0.789 31.730 32.500 0.030 0.000 0.722 538 K HN 0.576 nan 8.250 nan 0.000 0.446 539 S N 1.015 116.804 115.700 0.148 0.000 2.406 539 S HA -0.103 4.339 4.470 -0.047 0.000 0.228 539 S C 1.506 176.298 174.600 0.320 0.000 1.020 539 S CA 0.929 59.237 58.200 0.180 0.000 0.965 539 S CB -0.125 63.118 63.200 0.072 0.000 0.798 539 S HN 0.104 nan 8.310 nan 0.000 0.488 540 D N 1.688 122.301 120.400 0.356 0.000 2.149 540 D HA -0.038 4.574 4.640 -0.047 0.000 0.198 540 D C 2.045 178.653 176.300 0.513 0.000 0.990 540 D CA 0.894 55.187 54.000 0.489 0.000 0.839 540 D CB -0.493 40.669 40.800 0.604 0.000 0.948 540 D HN 0.330 nan 8.370 nan 0.000 0.460 541 V N 0.724 120.729 119.914 0.151 0.000 2.343 541 V HA -0.201 3.891 4.120 -0.047 0.000 0.247 541 V C 2.172 178.410 176.094 0.240 0.000 1.051 541 V CA 1.259 63.472 62.300 -0.145 0.000 1.036 541 V CB -0.455 31.108 31.823 -0.434 0.000 0.654 541 V HN 0.398 nan 8.190 nan 0.000 0.451 542 W N 1.207 122.608 121.300 0.168 0.000 2.333 542 W HA -0.225 4.400 4.660 -0.060 0.000 0.316 542 W C 2.572 179.340 176.519 0.414 0.000 1.215 542 W CA 2.240 59.764 57.345 0.299 0.000 1.278 542 W CB -0.639 28.963 29.460 0.237 0.000 1.154 542 W HN 0.333 nan 8.180 nan 0.000 0.486 543 S N 0.765 116.905 115.700 0.735 0.000 2.374 543 S HA -0.270 4.172 4.470 -0.047 0.000 0.227 543 S C 1.581 176.528 174.600 0.579 0.000 1.037 543 S CA 1.816 60.428 58.200 0.687 0.000 1.024 543 S CB -1.159 62.387 63.200 0.576 0.000 0.861 543 S HN 0.347 nan 8.310 nan 0.000 0.456 544 F N 2.516 122.694 119.950 0.380 0.000 2.171 544 F HA -0.036 4.429 4.527 -0.104 0.000 0.300 544 F C 2.276 178.191 175.800 0.191 0.000 1.090 544 F CA 1.224 59.408 58.000 0.306 0.000 1.293 544 F CB -0.963 38.276 39.000 0.398 0.000 1.013 544 F HN 0.215 nan 8.300 nan 0.000 0.486 545 G N 0.045 108.910 108.800 0.107 0.000 2.446 545 G HA2 -0.250 3.681 3.960 -0.047 0.000 0.217 545 G HA3 -0.250 3.681 3.960 -0.047 0.000 0.217 545 G C 1.717 176.686 174.900 0.115 0.000 1.168 545 G CA 1.390 46.328 45.100 -0.269 0.000 0.771 545 G HN 0.344 nan 8.290 nan 0.000 0.551 546 V N 0.925 121.107 119.914 0.446 0.000 2.343 546 V HA -0.133 3.959 4.120 -0.047 0.000 0.247 546 V C 2.682 178.990 176.094 0.358 0.000 1.051 546 V CA 1.615 64.142 62.300 0.378 0.000 1.036 546 V CB -0.548 31.356 31.823 0.136 0.000 0.654 546 V HN 0.399 nan 8.190 nan 0.000 0.451 547 L N -0.805 120.604 121.223 0.309 0.000 2.042 547 L HA -0.241 4.071 4.340 -0.047 0.000 0.210 547 L C 2.477 179.359 176.870 0.021 0.000 1.076 547 L CA 1.917 56.871 54.840 0.189 0.000 0.749 547 L CB -0.194 41.906 42.059 0.068 0.000 0.893 547 L HN 0.251 nan 8.230 nan 0.000 0.432 548 M N -1.781 117.724 119.600 -0.157 0.000 2.108 548 M HA -0.295 4.157 4.480 -0.047 0.000 0.261 548 M C 2.096 178.507 176.300 0.185 0.000 1.066 548 M CA 2.400 57.654 55.300 -0.076 0.000 1.107 548 M CB -0.662 31.818 32.600 -0.200 0.000 1.356 548 M HN 0.511 nan 8.290 nan 0.000 0.406 549 W N 1.602 122.930 121.300 0.046 0.000 2.358 549 W HA -0.180 4.440 4.660 -0.066 0.000 0.303 549 W C 2.060 178.599 176.519 0.034 0.000 1.208 549 W CA 1.712 59.099 57.345 0.071 0.000 1.274 549 W CB -0.105 29.405 29.460 0.083 0.000 1.138 549 W HN 0.196 nan 8.180 nan 0.000 0.515 550 E N -0.366 120.016 120.200 0.304 0.000 2.058 550 E HA -0.268 4.054 4.350 -0.047 0.000 0.194 550 E C 2.072 178.619 176.600 -0.088 0.000 0.997 550 E CA 2.005 58.487 56.400 0.137 0.000 0.801 550 E CB -0.628 29.241 29.700 0.282 0.000 0.746 550 E HN 0.180 nan 8.360 nan 0.000 0.450 551 V N 0.538 120.393 119.914 -0.098 0.000 2.261 551 V HA -0.234 3.857 4.120 -0.047 0.000 0.246 551 V C 1.956 177.809 176.094 -0.401 0.000 1.047 551 V CA 1.764 63.896 62.300 -0.281 0.000 1.015 551 V CB -0.503 31.126 31.823 -0.324 0.000 0.642 551 V HN 0.198 nan 8.190 nan 0.000 0.446 552 F N 1.020 120.814 119.950 -0.260 0.000 2.365 552 F HA -0.104 4.393 4.527 -0.050 0.000 0.300 552 F C 2.524 178.124 175.800 -0.334 0.000 1.090 552 F CA 1.281 59.125 58.000 -0.260 0.000 1.408 552 F CB -0.382 38.497 39.000 -0.201 0.000 1.060 552 F HN 0.273 nan 8.300 nan 0.000 0.534 553 S N -0.485 114.991 115.700 -0.375 0.000 2.593 553 S HA -0.015 4.426 4.470 -0.047 0.000 0.217 553 S C 0.567 175.002 174.600 -0.274 0.000 0.966 553 S CA 0.185 58.094 58.200 -0.485 0.000 0.914 553 S CB -0.592 61.946 63.200 -1.103 0.000 0.776 553 S HN 0.491 nan 8.310 nan 0.000 0.523 554 E N 0.171 120.235 120.200 -0.227 0.000 2.416 554 E HA -0.160 4.161 4.350 -0.047 0.000 0.249 554 E C 0.594 177.147 176.600 -0.079 0.000 1.124 554 E CA 0.293 56.613 56.400 -0.134 0.000 0.732 554 E CB -1.995 27.701 29.700 -0.007 0.000 1.286 554 E HN 1.053 nan 8.360 nan 0.000 0.394 555 G N 0.046 108.790 108.800 -0.094 0.000 2.130 555 G HA2 -0.322 3.610 3.960 -0.047 0.000 0.216 555 G HA3 -0.322 3.610 3.960 -0.047 0.000 0.216 555 G C 0.178 175.103 174.900 0.041 0.000 0.999 555 G CA 0.327 45.428 45.100 0.002 0.000 0.686 555 G HN 0.221 nan 8.290 nan 0.000 0.515 556 K N -0.444 119.942 120.400 -0.024 0.000 2.180 556 K HA 0.496 4.787 4.320 -0.047 0.000 0.251 556 K C 0.745 177.519 176.600 0.290 0.000 1.014 556 K CA -0.297 56.038 56.287 0.079 0.000 0.913 556 K CB 0.845 33.330 32.500 -0.025 0.000 1.008 556 K HN 0.256 nan 8.250 nan 0.000 0.490 557 I N 4.383 125.136 120.570 0.305 0.000 2.352 557 I HA 0.116 4.258 4.170 -0.047 0.000 0.290 557 I C -1.858 174.388 176.117 0.215 0.000 1.036 557 I CA -2.200 59.267 61.300 0.280 0.000 1.336 557 I CB 0.804 38.920 38.000 0.194 0.000 1.407 557 I HN 0.334 nan 8.210 nan 0.000 0.497 558 P HA -0.018 nan 4.420 nan 0.000 0.268 558 P C -0.772 176.251 177.300 -0.463 0.000 1.205 558 P CA 0.076 62.718 63.100 -0.763 0.000 0.771 558 P CB 0.160 31.280 31.700 -0.967 0.000 0.858 559 Y N -1.650 118.422 120.300 -0.381 0.000 3.108 559 Y HA -0.251 4.267 4.550 -0.053 0.000 0.208 559 Y C 0.900 176.738 175.900 -0.104 0.000 1.245 559 Y CA 0.481 58.461 58.100 -0.201 0.000 1.171 559 Y CB -2.458 35.864 38.460 -0.230 0.000 1.331 559 Y HN 0.453 nan 8.280 nan 0.000 0.534 560 E N 1.747 121.977 120.200 0.051 0.000 2.442 560 E HA 0.016 4.338 4.350 -0.047 0.000 0.262 560 E C 1.175 177.809 176.600 0.057 0.000 1.004 560 E CA 0.660 57.105 56.400 0.076 0.000 0.928 560 E CB 0.262 30.026 29.700 0.107 0.000 0.937 560 E HN 0.606 nan 8.360 nan 0.000 0.446 561 N N 1.490 120.218 118.700 0.046 0.000 2.857 561 N HA -0.307 4.405 4.740 -0.047 0.000 0.242 561 N C -0.763 174.746 175.510 -0.003 0.000 0.983 561 N CA 1.601 54.665 53.050 0.023 0.000 0.934 561 N CB -1.087 37.412 38.487 0.021 0.000 1.115 561 N HN 0.447 nan 8.380 nan 0.000 0.593 562 R N 0.928 121.424 120.500 -0.007 0.000 2.390 562 R HA 0.388 4.700 4.340 -0.047 0.000 0.291 562 R C 0.412 176.673 176.300 -0.065 0.000 1.070 562 R CA 0.142 56.210 56.100 -0.053 0.000 1.014 562 R CB 0.862 31.120 30.300 -0.070 0.000 1.007 562 R HN 0.500 nan 8.270 nan 0.000 0.466 563 S N 1.932 117.580 115.700 -0.087 0.000 2.614 563 S HA 0.071 4.513 4.470 -0.047 0.000 0.265 563 S C 0.888 175.404 174.600 -0.140 0.000 1.303 563 S CA -0.801 57.346 58.200 -0.089 0.000 1.000 563 S CB 0.869 64.019 63.200 -0.082 0.000 0.935 563 S HN 0.522 nan 8.310 nan 0.000 0.551 564 N N 1.867 120.490 118.700 -0.130 0.000 2.069 564 N HA -0.147 4.564 4.740 -0.047 0.000 0.191 564 N C 2.113 177.469 175.510 -0.256 0.000 1.031 564 N CA 1.898 54.838 53.050 -0.184 0.000 0.852 564 N CB -1.144 37.266 38.487 -0.128 0.000 1.018 564 N HN 0.864 nan 8.380 nan 0.000 0.423 565 S N 0.448 116.029 115.700 -0.198 0.000 2.382 565 S HA -0.071 4.370 4.470 -0.047 0.000 0.228 565 S C 1.788 176.250 174.600 -0.231 0.000 1.027 565 S CA 0.928 59.004 58.200 -0.207 0.000 0.991 565 S CB -0.357 62.759 63.200 -0.140 0.000 0.823 565 S HN 0.322 nan 8.310 nan 0.000 0.469 566 E N 0.741 120.813 120.200 -0.213 0.000 2.106 566 E HA -0.037 4.285 4.350 -0.047 0.000 0.192 566 E C 2.111 178.530 176.600 -0.301 0.000 0.984 566 E CA 1.096 57.363 56.400 -0.223 0.000 0.806 566 E CB -0.266 29.323 29.700 -0.185 0.000 0.750 566 E HN 0.394 nan 8.360 nan 0.000 0.458 567 V N 0.576 120.268 119.914 -0.370 0.000 2.261 567 V HA -0.248 3.843 4.120 -0.047 0.000 0.246 567 V C 2.290 178.043 176.094 -0.568 0.000 1.047 567 V CA 1.341 63.322 62.300 -0.531 0.000 1.015 567 V CB -0.401 31.037 31.823 -0.641 0.000 0.642 567 V HN 0.144 nan 8.190 nan 0.000 0.446 568 V N 1.251 120.763 119.914 -0.670 0.000 2.252 568 V HA -0.334 3.758 4.120 -0.047 0.000 0.249 568 V C 2.629 178.476 176.094 -0.413 0.000 1.056 568 V CA 2.613 64.390 62.300 -0.871 0.000 1.022 568 V CB -0.901 30.444 31.823 -0.797 0.000 0.641 568 V HN 0.877 nan 8.190 nan 0.000 0.445 569 E N -0.174 119.857 120.200 -0.282 0.000 2.106 569 E HA -0.259 4.063 4.350 -0.047 0.000 0.192 569 E C 1.670 178.204 176.600 -0.110 0.000 0.984 569 E CA 1.676 57.983 56.400 -0.156 0.000 0.806 569 E CB -0.452 29.166 29.700 -0.136 0.000 0.750 569 E HN 0.555 nan 8.360 nan 0.000 0.458 570 D N 1.385 121.693 120.400 -0.154 0.000 2.084 570 D HA -0.092 4.520 4.640 -0.047 0.000 0.194 570 D C 2.178 178.523 176.300 0.075 0.000 0.990 570 D CA 1.055 54.999 54.000 -0.094 0.000 0.826 570 D CB -0.274 40.355 40.800 -0.284 0.000 0.971 570 D HN 0.261 nan 8.370 nan 0.000 0.453 571 I N 0.737 121.336 120.570 0.049 0.000 2.226 571 I HA -0.246 3.896 4.170 -0.047 0.000 0.245 571 I C 2.257 178.473 176.117 0.165 0.000 1.100 571 I CA 0.856 62.252 61.300 0.160 0.000 1.374 571 I CB -0.091 38.009 38.000 0.167 0.000 1.057 571 I HN -0.106 nan 8.210 nan 0.000 0.413 572 S N -0.065 115.704 115.700 0.115 0.000 2.399 572 S HA -0.154 4.287 4.470 -0.047 0.000 0.231 572 S C 1.963 176.610 174.600 0.079 0.000 1.022 572 S CA 1.774 60.036 58.200 0.103 0.000 0.983 572 S CB -0.290 62.955 63.200 0.075 0.000 0.803 572 S HN 0.482 nan 8.310 nan 0.000 0.480 573 T N 0.024 114.619 114.554 0.068 0.000 2.985 573 T HA 0.246 4.568 4.350 -0.047 0.000 0.266 573 T C 1.545 176.300 174.700 0.091 0.000 1.076 573 T CA 1.086 63.225 62.100 0.066 0.000 1.135 573 T CB -0.010 68.886 68.868 0.047 0.000 0.890 573 T HN 0.591 nan 8.240 nan 0.000 0.480 574 G N 0.673 109.548 108.800 0.125 0.000 2.273 574 G HA2 -0.137 3.795 3.960 -0.047 0.000 0.162 574 G HA3 -0.137 3.795 3.960 -0.047 0.000 0.162 574 G C 0.008 174.985 174.900 0.129 0.000 1.006 574 G CA -0.587 44.584 45.100 0.119 0.000 0.704 574 G HN 0.450 nan 8.290 nan 0.000 0.487 575 F N 3.499 123.461 119.950 0.020 0.000 2.572 575 F HA 0.621 5.118 4.527 -0.049 0.000 0.370 575 F C 0.569 176.355 175.800 -0.023 0.000 1.103 575 F CA -0.006 57.998 58.000 0.006 0.000 1.286 575 F CB 0.563 39.561 39.000 -0.003 0.000 1.105 575 F HN 0.039 nan 8.300 nan 0.000 0.583 576 R N 5.868 125.842 120.500 -0.877 0.000 2.795 576 R HA 0.422 4.734 4.340 -0.047 0.000 0.275 576 R C -1.104 174.480 176.300 -1.193 0.000 0.981 576 R CA -1.245 54.343 56.100 -0.853 0.000 0.917 576 R CB 1.545 31.592 30.300 -0.421 0.000 1.202 576 R HN 0.737 nan 8.270 nan 0.000 0.469 577 L N 3.063 123.611 121.223 -1.125 0.000 2.525 577 L HA -0.006 4.306 4.340 -0.047 0.000 0.278 577 L C 0.469 177.134 176.870 -0.340 0.000 1.218 577 L CA 0.006 54.242 54.840 -1.006 0.000 0.878 577 L CB -0.268 40.809 42.059 -1.637 0.000 1.127 577 L HN 0.512 nan 8.230 nan 0.000 0.492 578 Y N 1.248 121.507 120.300 -0.068 0.000 2.459 578 Y HA 0.110 4.636 4.550 -0.040 0.000 0.349 578 Y C 0.357 176.318 175.900 0.102 0.000 1.266 578 Y CA -1.122 57.013 58.100 0.060 0.000 1.483 578 Y CB 0.152 38.648 38.460 0.061 0.000 1.362 578 Y HN 0.417 nan 8.280 nan 0.000 0.628 579 K N 3.779 124.049 120.400 -0.216 0.000 2.349 579 K HA 0.298 4.589 4.320 -0.047 0.000 0.289 579 K C -2.598 173.988 176.600 -0.023 0.000 1.064 579 K CA -1.777 54.157 56.287 -0.589 0.000 0.947 579 K CB 0.144 31.917 32.500 -1.212 0.000 1.007 579 K HN 0.520 nan 8.250 nan 0.000 0.478 580 P HA 0.037 nan 4.420 nan 0.000 0.272 580 P C -0.044 177.234 177.300 -0.037 0.000 1.223 580 P CA -0.344 62.757 63.100 0.002 0.000 0.784 580 P CB 0.706 32.286 31.700 -0.200 0.000 0.923 581 R N 2.121 122.614 120.500 -0.012 0.000 2.105 581 R HA -0.112 4.199 4.340 -0.047 0.000 0.239 581 R C 1.414 177.714 176.300 -0.001 0.000 1.135 581 R CA 1.489 57.577 56.100 -0.021 0.000 0.967 581 R CB -1.248 29.043 30.300 -0.015 0.000 0.861 581 R HN 0.353 nan 8.270 nan 0.000 0.442 582 L N 1.100 122.349 121.223 0.043 0.000 2.478 582 L HA 0.149 4.461 4.340 -0.047 0.000 0.223 582 L C 0.967 177.940 176.870 0.172 0.000 1.140 582 L CA 0.013 54.929 54.840 0.127 0.000 0.842 582 L CB -0.056 42.101 42.059 0.163 0.000 0.953 582 L HN 0.222 nan 8.230 nan 0.000 0.452 583 A N 0.385 123.199 122.820 -0.011 0.000 2.302 583 A HA 0.412 4.703 4.320 -0.047 0.000 0.295 583 A C 0.676 178.134 177.584 -0.210 0.000 1.235 583 A CA -0.383 51.441 52.037 -0.354 0.000 0.876 583 A CB 0.229 18.940 19.000 -0.480 0.000 1.133 583 A HN 0.288 nan 8.150 nan 0.000 0.533 584 S N 2.012 117.611 115.700 -0.169 0.000 2.596 584 S HA 0.104 4.545 4.470 -0.047 0.000 0.260 584 S C 1.360 175.897 174.600 -0.104 0.000 1.336 584 S CA 0.523 58.680 58.200 -0.071 0.000 0.993 584 S CB 0.623 63.860 63.200 0.062 0.000 0.923 584 S HN 0.982 nan 8.310 nan 0.000 0.567 585 T N 0.453 114.915 114.554 -0.153 0.000 2.699 585 T HA -0.233 4.089 4.350 -0.047 0.000 0.268 585 T C 1.630 176.224 174.700 -0.178 0.000 1.036 585 T CA 2.057 64.049 62.100 -0.181 0.000 1.147 585 T CB -0.980 67.719 68.868 -0.282 0.000 0.862 585 T HN 0.715 nan 8.240 nan 0.000 0.446 586 H N 0.046 119.102 119.070 -0.023 0.000 2.321 586 H HA -0.009 4.518 4.556 -0.049 0.000 0.300 586 H C 2.550 177.839 175.328 -0.066 0.000 1.087 586 H CA 1.632 57.662 56.048 -0.030 0.000 1.319 586 H CB -0.818 28.931 29.762 -0.023 0.000 1.379 586 H HN 0.305 nan 8.280 nan 0.000 0.501 587 V N 0.990 120.898 119.914 -0.009 0.000 2.343 587 V HA -0.272 3.820 4.120 -0.047 0.000 0.247 587 V C 2.317 178.310 176.094 -0.169 0.000 1.051 587 V CA 1.678 63.870 62.300 -0.180 0.000 1.036 587 V CB -0.798 30.712 31.823 -0.522 0.000 0.654 587 V HN 0.302 nan 8.190 nan 0.000 0.451 588 Y N 0.935 121.075 120.300 -0.266 0.000 2.224 588 Y HA -0.232 4.287 4.550 -0.051 0.000 0.289 588 Y C 2.598 178.359 175.900 -0.232 0.000 1.146 588 Y CA 1.606 59.564 58.100 -0.236 0.000 1.182 588 Y CB -0.392 37.972 38.460 -0.160 0.000 0.983 588 Y HN 0.353 nan 8.280 nan 0.000 0.524 589 Q N -0.293 119.401 119.800 -0.177 0.000 2.061 589 Q HA -0.216 4.096 4.340 -0.047 0.000 0.204 589 Q C 2.326 178.172 176.000 -0.257 0.000 0.984 589 Q CA 2.225 57.879 55.803 -0.249 0.000 0.846 589 Q CB -0.267 28.430 28.738 -0.068 0.000 0.902 589 Q HN 0.515 nan 8.270 nan 0.000 0.421 590 I N 0.126 120.625 120.570 -0.118 0.000 2.226 590 I HA -0.304 3.838 4.170 -0.047 0.000 0.245 590 I C 2.335 178.269 176.117 -0.306 0.000 1.100 590 I CA 1.083 62.340 61.300 -0.071 0.000 1.374 590 I CB -0.230 37.752 38.000 -0.030 0.000 1.057 590 I HN 0.326 nan 8.210 nan 0.000 0.413 591 M N 0.209 119.494 119.600 -0.525 0.000 2.080 591 M HA -0.247 4.205 4.480 -0.047 0.000 0.260 591 M C 1.987 177.480 176.300 -1.346 0.000 1.068 591 M CA 1.828 56.493 55.300 -1.057 0.000 1.109 591 M CB -0.617 31.319 32.600 -1.107 0.000 1.342 591 M HN 0.276 nan 8.290 nan 0.000 0.405 592 N N -0.523 117.635 118.700 -0.903 0.000 2.309 592 N HA -0.130 4.582 4.740 -0.047 0.000 0.182 592 N C 1.411 176.666 175.510 -0.424 0.000 1.018 592 N CA 1.257 53.960 53.050 -0.578 0.000 0.876 592 N CB -0.374 37.766 38.487 -0.578 0.000 0.972 592 N HN 0.569 nan 8.380 nan 0.000 0.434 593 H N -0.671 118.209 119.070 -0.316 0.000 2.428 593 H HA 0.072 4.598 4.556 -0.050 0.000 0.296 593 H C 2.073 177.281 175.328 -0.199 0.000 1.062 593 H CA 0.990 56.919 56.048 -0.198 0.000 1.350 593 H CB 0.171 29.836 29.762 -0.162 0.000 1.403 593 H HN 0.214 nan 8.280 nan 0.000 0.533 594 C N -0.236 118.920 119.300 -0.240 0.000 2.432 594 C HA -0.126 4.306 4.460 -0.047 0.000 0.282 594 C C 1.137 176.003 174.990 -0.206 0.000 1.388 594 C CA 0.245 59.108 59.018 -0.258 0.000 1.777 594 C CB -0.764 26.733 27.740 -0.406 0.000 1.882 594 C HN 0.707 nan 8.230 nan 0.000 0.520 595 W N 1.132 122.209 121.300 -0.371 0.000 3.223 595 W HA 0.294 4.917 4.660 -0.062 0.000 0.389 595 W C 0.556 177.000 176.519 -0.126 0.000 1.118 595 W CA -0.876 56.045 57.345 -0.707 0.000 1.902 595 W CB -0.718 28.204 29.460 -0.896 0.000 1.094 595 W HN 0.180 nan 8.180 nan 0.000 0.666 596 K N 1.434 121.963 120.400 0.214 0.000 2.448 596 K HA -0.060 4.231 4.320 -0.047 0.000 0.278 596 K C 1.380 178.188 176.600 0.347 0.000 1.009 596 K CA 0.097 56.519 56.287 0.225 0.000 0.995 596 K CB 1.252 33.841 32.500 0.148 0.000 0.917 596 K HN 0.057 nan 8.250 nan 0.000 0.481 597 E N 3.349 123.704 120.200 0.260 0.000 2.058 597 E HA -0.172 4.150 4.350 -0.047 0.000 0.194 597 E C -0.211 176.458 176.600 0.115 0.000 0.997 597 E CA 1.310 57.829 56.400 0.198 0.000 0.801 597 E CB 0.326 30.102 29.700 0.126 0.000 0.746 597 E HN 0.373 nan 8.360 nan 0.000 0.450 598 R N 0.570 121.131 120.500 0.100 0.000 2.265 598 R HA 0.118 4.429 4.340 -0.047 0.000 0.314 598 R C -1.702 174.642 176.300 0.075 0.000 1.053 598 R CA -1.491 54.648 56.100 0.064 0.000 0.931 598 R CB 0.759 31.087 30.300 0.047 0.000 1.024 598 R HN 0.007 nan 8.270 nan 0.000 0.457 599 P HA -0.254 nan 4.420 nan 0.000 0.216 599 P C 0.685 178.005 177.300 0.034 0.000 1.150 599 P CA 1.287 64.417 63.100 0.051 0.000 0.843 599 P CB 0.204 31.919 31.700 0.026 0.000 0.787 600 E N -0.671 119.543 120.200 0.023 0.000 2.338 600 E HA -0.168 4.154 4.350 -0.047 0.000 0.197 600 E C 0.775 177.381 176.600 0.011 0.000 1.007 600 E CA 1.056 57.463 56.400 0.011 0.000 0.849 600 E CB -0.900 28.803 29.700 0.006 0.000 0.774 600 E HN 0.296 nan 8.360 nan 0.000 0.506 601 D N 0.919 121.337 120.400 0.030 0.000 2.348 601 D HA 0.061 4.672 4.640 -0.047 0.000 0.211 601 D C 0.326 176.646 176.300 0.033 0.000 0.998 601 D CA 0.176 54.197 54.000 0.035 0.000 0.873 601 D CB 0.177 41.013 40.800 0.059 0.000 0.925 601 D HN 0.115 nan 8.370 nan 0.000 0.524 602 R N 1.591 122.110 120.500 0.032 0.000 2.441 602 R HA 0.267 4.579 4.340 -0.047 0.000 0.284 602 R C -2.217 174.048 176.300 -0.058 0.000 1.070 602 R CA -1.317 54.786 56.100 0.005 0.000 1.047 602 R CB 0.527 30.844 30.300 0.028 0.000 1.016 602 R HN -0.004 nan 8.270 nan 0.000 0.477 603 P HA 0.078 nan 4.420 nan 0.000 0.275 603 P C -0.843 176.347 177.300 -0.183 0.000 1.228 603 P CA -0.289 62.732 63.100 -0.132 0.000 0.786 603 P CB 0.969 32.582 31.700 -0.146 0.000 0.927 604 A N 2.392 125.126 122.820 -0.143 0.000 2.406 604 A HA 0.156 4.448 4.320 -0.047 0.000 0.243 604 A C 1.090 178.566 177.584 -0.180 0.000 1.082 604 A CA -0.226 51.721 52.037 -0.151 0.000 0.786 604 A CB -0.700 18.268 19.000 -0.053 0.000 1.029 604 A HN 0.525 nan 8.150 nan 0.000 0.495 605 F N 1.171 121.059 119.950 -0.104 0.000 2.154 605 F HA -0.275 4.228 4.527 -0.040 0.000 0.301 605 F C 2.894 178.610 175.800 -0.140 0.000 1.087 605 F CA 2.220 60.116 58.000 -0.174 0.000 1.274 605 F CB -0.202 38.683 39.000 -0.192 0.000 1.009 605 F HN 0.691 nan 8.300 nan 0.000 0.485 606 S N 0.075 115.825 115.700 0.084 0.000 2.383 606 S HA -0.188 4.253 4.470 -0.047 0.000 0.229 606 S C 2.070 176.669 174.600 -0.001 0.000 1.030 606 S CA 0.898 59.115 58.200 0.029 0.000 1.002 606 S CB -0.282 62.928 63.200 0.016 0.000 0.829 606 S HN 0.227 nan 8.310 nan 0.000 0.467 607 R N 0.835 121.320 120.500 -0.025 0.000 2.112 607 R HA 0.377 4.688 4.340 -0.047 0.000 0.216 607 R C 2.349 178.618 176.300 -0.051 0.000 1.080 607 R CA 0.486 56.560 56.100 -0.042 0.000 0.996 607 R CB -1.490 28.775 30.300 -0.059 0.000 0.902 607 R HN 0.435 nan 8.270 nan 0.000 0.449 608 L N 0.884 122.063 121.223 -0.072 0.000 2.079 608 L HA -0.201 4.110 4.340 -0.047 0.000 0.210 608 L C 2.174 179.030 176.870 -0.024 0.000 1.081 608 L CA 1.054 55.849 54.840 -0.074 0.000 0.752 608 L CB -0.274 41.692 42.059 -0.155 0.000 0.896 608 L HN 0.110 nan 8.230 nan 0.000 0.433 609 L N 0.002 121.217 121.223 -0.015 0.000 2.012 609 L HA -0.245 4.067 4.340 -0.047 0.000 0.210 609 L C 2.543 179.422 176.870 0.016 0.000 1.073 609 L CA 1.816 56.661 54.840 0.008 0.000 0.748 609 L CB -0.487 41.578 42.059 0.009 0.000 0.891 609 L HN 0.102 nan 8.230 nan 0.000 0.431 610 R N -0.755 119.746 120.500 0.003 0.000 2.115 610 R HA -0.035 4.277 4.340 -0.047 0.000 0.226 610 R C 2.254 178.553 176.300 -0.002 0.000 1.100 610 R CA 1.174 57.275 56.100 0.001 0.000 0.980 610 R CB -0.420 29.875 30.300 -0.008 0.000 0.875 610 R HN 0.550 nan 8.270 nan 0.000 0.445 611 Q N -0.093 119.702 119.800 -0.009 0.000 2.079 611 Q HA -0.078 4.234 4.340 -0.047 0.000 0.200 611 Q C 1.961 177.972 176.000 0.018 0.000 0.974 611 Q CA 1.235 57.033 55.803 -0.009 0.000 0.840 611 Q CB -0.124 28.596 28.738 -0.030 0.000 0.898 611 Q HN 0.291 nan 8.270 nan 0.000 0.430 612 L N 0.076 121.325 121.223 0.043 0.000 2.046 612 L HA -0.172 4.139 4.340 -0.047 0.000 0.208 612 L C 2.496 179.401 176.870 0.060 0.000 1.077 612 L CA 1.002 55.888 54.840 0.077 0.000 0.747 612 L CB -0.548 41.590 42.059 0.132 0.000 0.896 612 L HN 0.218 nan 8.230 nan 0.000 0.432 613 A N -0.081 122.765 122.820 0.044 0.000 1.930 613 A HA -0.139 4.152 4.320 -0.047 0.000 0.217 613 A C 2.526 180.120 177.584 0.016 0.000 1.175 613 A CA 1.588 53.644 52.037 0.032 0.000 0.627 613 A CB -0.672 18.344 19.000 0.026 0.000 0.815 613 A HN 0.394 nan 8.150 nan 0.000 0.443 614 A N 0.093 122.916 122.820 0.006 0.000 1.902 614 A HA -0.099 4.193 4.320 -0.047 0.000 0.217 614 A C 2.099 179.668 177.584 -0.026 0.000 1.181 614 A CA 1.540 53.571 52.037 -0.011 0.000 0.623 614 A CB -0.596 18.395 19.000 -0.015 0.000 0.818 614 A HN 0.512 nan 8.150 nan 0.000 0.443 615 I N -0.377 120.182 120.570 -0.019 0.000 2.252 615 I HA -0.263 3.878 4.170 -0.047 0.000 0.245 615 I C 2.978 179.076 176.117 -0.031 0.000 1.102 615 I CA 0.980 62.252 61.300 -0.047 0.000 1.385 615 I CB -0.448 37.547 38.000 -0.008 0.000 1.064 615 I HN 0.369 nan 8.210 nan 0.000 0.414 616 A N 0.946 123.771 122.820 0.009 0.000 1.908 616 A HA -0.182 4.110 4.320 -0.047 0.000 0.218 616 A C 2.515 180.100 177.584 0.001 0.000 1.181 616 A CA 2.003 54.052 52.037 0.020 0.000 0.627 616 A CB -0.773 18.250 19.000 0.038 0.000 0.818 616 A HN 0.441 nan 8.150 nan 0.000 0.445 617 A N 0.025 122.841 122.820 -0.006 0.000 2.014 617 A HA 0.014 4.305 4.320 -0.047 0.000 0.218 617 A C 2.413 179.982 177.584 -0.025 0.000 1.163 617 A CA 1.917 53.947 52.037 -0.011 0.000 0.652 617 A CB -0.765 18.230 19.000 -0.008 0.000 0.808 617 A HN 0.978 nan 8.150 nan 0.000 0.449 618 S N -1.262 114.409 115.700 -0.048 0.000 2.428 618 S HA 0.369 4.811 4.470 -0.047 0.000 0.230 618 S C 1.256 175.817 174.600 -0.066 0.000 1.014 618 S CA 1.136 59.292 58.200 -0.072 0.000 0.957 618 S CB -0.781 62.339 63.200 -0.133 0.000 0.784 618 S HN 2.103 nan 8.310 nan 0.000 0.499 619 G N 0.000 108.769 108.800 -0.052 0.000 5.446 619 G HA2 0.000 3.932 3.960 -0.047 0.000 0.244 619 G HA3 0.000 3.932 3.960 -0.047 0.000 0.244 619 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 619 G HN 0.000 nan 8.290 nan 0.000 0.925