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 3ljb_1_A DATA FIRST_RESID 366 DATA SEQUENCE EDENEKMFFL IDKVNAFNQD ITALMQGEET VGEEDIRLFT RLRHEFHKWS DATA SEQUENCE TIIENNFQEG HKILSRKIQK FENXXXXXXX XXFVNYRTFE TIVKQQIKAL DATA SEQUENCE EEPAVDMLHT VTDMVRLAFT DVSIKNFEEF FNLHRTAKSK IEDIRAEQER DATA SEQUENCE EGEKLIRLHF QMEQIVYXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXSME EIFQHLMAYH QEASKRISSH IPLIIQFFML QTYGQQLQKA DATA SEQUENCE MLQLLQDKDT YSWLLKER 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 366 E HA 0.000 nan 4.350 nan 0.000 0.291 366 E C 0.000 176.570 176.600 -0.050 0.000 1.382 366 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 366 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 367 D N 1.079 121.458 120.400 -0.036 0.000 2.317 367 D HA -0.080 4.563 4.640 0.006 0.000 0.211 367 D C 1.099 177.376 176.300 -0.039 0.000 0.966 367 D CA 0.601 54.583 54.000 -0.031 0.000 0.876 367 D CB 0.652 41.441 40.800 -0.017 0.000 0.927 367 D HN 0.314 nan 8.370 nan 0.000 0.519 368 E N 1.165 121.336 120.200 -0.048 0.000 2.046 368 E HA -0.107 4.247 4.350 0.006 0.000 0.190 368 E C 1.785 178.323 176.600 -0.103 0.000 0.982 368 E CA 0.531 56.908 56.400 -0.040 0.000 0.800 368 E CB -0.308 29.368 29.700 -0.040 0.000 0.756 368 E HN 0.180 nan 8.360 nan 0.000 0.449 369 N N 1.374 119.942 118.700 -0.220 0.000 2.069 369 N HA -0.164 4.580 4.740 0.006 0.000 0.191 369 N C 1.664 176.788 175.510 -0.643 0.000 1.031 369 N CA 1.188 53.907 53.050 -0.551 0.000 0.852 369 N CB -0.255 37.885 38.487 -0.577 0.000 1.018 369 N HN 0.271 nan 8.380 nan 0.000 0.423 370 E N 0.290 120.330 120.200 -0.267 0.000 2.114 370 E HA -0.256 4.097 4.350 0.006 0.000 0.199 370 E C 1.828 178.445 176.600 0.028 0.000 1.008 370 E CA 1.253 57.629 56.400 -0.040 0.000 0.810 370 E CB -0.054 29.649 29.700 0.005 0.000 0.739 370 E HN 0.348 nan 8.360 nan 0.000 0.456 371 K N 0.548 120.944 120.400 -0.006 0.000 2.007 371 K HA -0.094 4.229 4.320 0.006 0.000 0.206 371 K C 2.226 178.860 176.600 0.056 0.000 1.047 371 K CA 1.106 57.435 56.287 0.070 0.000 0.937 371 K CB -0.078 32.483 32.500 0.102 0.000 0.718 371 K HN 0.042 nan 8.250 nan 0.000 0.438 372 M N -0.021 119.574 119.600 -0.007 0.000 2.108 372 M HA -0.190 4.294 4.480 0.006 0.000 0.261 372 M C 1.466 177.783 176.300 0.029 0.000 1.066 372 M CA 1.649 56.877 55.300 -0.121 0.000 1.107 372 M CB -0.105 32.494 32.600 -0.001 0.000 1.356 372 M HN 0.096 nan 8.290 nan 0.000 0.406 373 F N -0.101 119.856 119.950 0.013 0.000 2.126 373 F HA -0.224 4.306 4.527 0.005 0.000 0.299 373 F C 2.212 178.027 175.800 0.025 0.000 1.096 373 F CA 1.207 59.218 58.000 0.018 0.000 1.255 373 F CB -1.602 37.429 39.000 0.052 0.000 0.997 373 F HN 0.192 nan 8.300 nan 0.000 0.479 374 F N 0.135 120.150 119.950 0.108 0.000 2.134 374 F HA -0.172 4.359 4.527 0.006 0.000 0.299 374 F C 2.263 178.009 175.800 -0.089 0.000 1.097 374 F CA 1.042 59.046 58.000 0.006 0.000 1.264 374 F CB -0.569 38.426 39.000 -0.008 0.000 1.001 374 F HN -0.065 nan 8.300 nan 0.000 0.479 375 L N 0.444 121.611 121.223 -0.093 0.000 2.056 375 L HA -0.140 4.203 4.340 0.006 0.000 0.207 375 L C 2.127 178.855 176.870 -0.236 0.000 1.078 375 L CA 1.724 56.403 54.840 -0.269 0.000 0.749 375 L CB -0.855 40.964 42.059 -0.400 0.000 0.901 375 L HN 0.224 nan 8.230 nan 0.000 0.433 376 I N -0.403 120.078 120.570 -0.148 0.000 2.226 376 I HA -0.289 3.885 4.170 0.006 0.000 0.245 376 I C 2.024 178.083 176.117 -0.095 0.000 1.100 376 I CA 1.300 62.548 61.300 -0.087 0.000 1.374 376 I CB -0.539 37.459 38.000 -0.004 0.000 1.057 376 I HN 0.276 nan 8.210 nan 0.000 0.413 377 D N 0.942 121.265 120.400 -0.128 0.000 2.117 377 D HA -0.154 4.489 4.640 0.006 0.000 0.197 377 D C 2.202 178.391 176.300 -0.185 0.000 0.987 377 D CA 1.094 54.999 54.000 -0.159 0.000 0.829 377 D CB -0.148 40.536 40.800 -0.194 0.000 0.961 377 D HN 0.198 nan 8.370 nan 0.000 0.460 378 K N 0.532 120.765 120.400 -0.277 0.000 2.025 378 K HA -0.029 4.294 4.320 0.006 0.000 0.207 378 K C 2.314 178.956 176.600 0.069 0.000 1.049 378 K CA 0.324 56.517 56.287 -0.157 0.000 0.933 378 K CB -0.795 31.536 32.500 -0.283 0.000 0.714 378 K HN 0.108 nan 8.250 nan 0.000 0.438 379 V N 2.561 122.484 119.914 0.015 0.000 2.358 379 V HA -0.228 3.896 4.120 0.006 0.000 0.246 379 V C 2.017 178.177 176.094 0.110 0.000 1.047 379 V CA 1.629 63.985 62.300 0.093 0.000 1.035 379 V CB -0.561 31.254 31.823 -0.013 0.000 0.658 379 V HN 0.277 nan 8.190 nan 0.000 0.452 380 N N 0.635 119.349 118.700 0.023 0.000 2.084 380 N HA -0.131 4.612 4.740 0.006 0.000 0.190 380 N C 1.897 177.407 175.510 -0.001 0.000 1.030 380 N CA 1.765 54.818 53.050 0.005 0.000 0.849 380 N CB -0.574 37.894 38.487 -0.032 0.000 1.012 380 N HN 0.485 nan 8.380 nan 0.000 0.423 381 A N 0.411 123.222 122.820 -0.015 0.000 1.902 381 A HA -0.131 4.192 4.320 0.006 0.000 0.217 381 A C 2.170 179.724 177.584 -0.051 0.000 1.181 381 A CA 1.063 53.072 52.037 -0.047 0.000 0.623 381 A CB -1.019 17.941 19.000 -0.066 0.000 0.818 381 A HN 0.338 nan 8.150 nan 0.000 0.443 382 F N 1.478 121.323 119.950 -0.174 0.000 2.069 382 F HA -0.245 4.285 4.527 0.005 0.000 0.298 382 F C 2.035 177.738 175.800 -0.162 0.000 1.113 382 F CA 2.230 60.089 58.000 -0.235 0.000 1.214 382 F CB -0.251 38.608 39.000 -0.235 0.000 0.978 382 F HN 0.207 nan 8.300 nan 0.000 0.474 383 N N 0.537 119.290 118.700 0.087 0.000 2.223 383 N HA -0.191 4.553 4.740 0.006 0.000 0.185 383 N C 1.743 177.161 175.510 -0.154 0.000 1.016 383 N CA 1.549 54.570 53.050 -0.048 0.000 0.863 383 N CB -0.547 37.969 38.487 0.050 0.000 0.983 383 N HN 0.549 nan 8.380 nan 0.000 0.429 384 Q N 0.221 119.947 119.800 -0.123 0.000 2.124 384 Q HA -0.099 4.244 4.340 0.006 0.000 0.202 384 Q C 1.038 176.935 176.000 -0.172 0.000 0.977 384 Q CA 1.041 56.769 55.803 -0.125 0.000 0.850 384 Q CB 0.040 28.722 28.738 -0.094 0.000 0.901 384 Q HN 0.321 nan 8.270 nan 0.000 0.429 385 D N 0.245 120.501 120.400 -0.241 0.000 2.117 385 D HA -0.117 4.526 4.640 0.006 0.000 0.198 385 D C 1.780 177.898 176.300 -0.304 0.000 0.982 385 D CA 0.783 54.622 54.000 -0.268 0.000 0.828 385 D CB 0.006 40.614 40.800 -0.321 0.000 0.967 385 D HN 0.154 nan 8.370 nan 0.000 0.464 386 I N 1.159 121.454 120.570 -0.459 0.000 2.226 386 I HA -0.200 3.973 4.170 0.006 0.000 0.245 386 I C 2.256 178.231 176.117 -0.237 0.000 1.100 386 I CA 1.147 62.166 61.300 -0.468 0.000 1.374 386 I CB -1.532 36.050 38.000 -0.696 0.000 1.057 386 I HN -0.010 nan 8.210 nan 0.000 0.413 387 T N 1.450 115.888 114.554 -0.194 0.000 2.720 387 T HA -0.129 4.224 4.350 0.006 0.000 0.268 387 T C 2.067 176.713 174.700 -0.090 0.000 1.037 387 T CA 1.562 63.593 62.100 -0.116 0.000 1.144 387 T CB -0.311 68.495 68.868 -0.103 0.000 0.864 387 T HN 0.466 nan 8.240 nan 0.000 0.444 388 A N 1.172 123.931 122.820 -0.102 0.000 1.902 388 A HA -0.006 4.317 4.320 0.006 0.000 0.217 388 A C 2.304 179.856 177.584 -0.053 0.000 1.181 388 A CA 1.212 53.199 52.037 -0.083 0.000 0.623 388 A CB -0.826 18.121 19.000 -0.088 0.000 0.818 388 A HN 0.479 nan 8.150 nan 0.000 0.443 389 L N -1.406 119.799 121.223 -0.030 0.000 2.017 389 L HA -0.197 4.146 4.340 0.006 0.000 0.208 389 L C 2.809 179.732 176.870 0.088 0.000 1.073 389 L CA 1.660 56.528 54.840 0.046 0.000 0.745 389 L CB -0.464 41.669 42.059 0.123 0.000 0.894 389 L HN 0.400 nan 8.230 nan 0.000 0.432 390 M N -1.193 118.448 119.600 0.069 0.000 2.374 390 M HA -0.188 4.296 4.480 0.006 0.000 0.264 390 M C 1.508 177.822 176.300 0.024 0.000 1.067 390 M CA 1.514 56.872 55.300 0.097 0.000 1.103 390 M CB -0.072 32.560 32.600 0.053 0.000 1.402 390 M HN 0.256 nan 8.290 nan 0.000 0.444 391 Q N -0.392 119.361 119.800 -0.078 0.000 2.198 391 Q HA 0.231 4.574 4.340 0.006 0.000 0.209 391 Q C 0.754 176.555 176.000 -0.331 0.000 0.848 391 Q CA 0.114 55.793 55.803 -0.207 0.000 0.974 391 Q CB 0.856 29.508 28.738 -0.144 0.000 1.115 391 Q HN 0.626 nan 8.270 nan 0.000 0.494 392 G N 1.744 110.388 108.800 -0.260 0.000 2.249 392 G HA2 -0.310 3.654 3.960 0.006 0.000 0.273 392 G HA3 -0.310 3.654 3.960 0.006 0.000 0.273 392 G C 0.296 175.118 174.900 -0.131 0.000 1.036 392 G CA 0.676 45.651 45.100 -0.208 0.000 0.824 392 G HN 0.483 nan 8.290 nan 0.000 0.504 393 E N -0.392 119.749 120.200 -0.098 0.000 2.562 393 E HA 0.046 4.399 4.350 0.006 0.000 0.214 393 E C 1.143 177.710 176.600 -0.055 0.000 0.979 393 E CA -0.056 56.297 56.400 -0.078 0.000 1.002 393 E CB 0.360 30.008 29.700 -0.087 0.000 1.048 393 E HN 0.799 nan 8.360 nan 0.000 0.488 394 E N 1.475 121.649 120.200 -0.043 0.000 2.422 394 E HA -0.033 4.320 4.350 0.006 0.000 0.260 394 E C -0.115 176.466 176.600 -0.032 0.000 1.108 394 E CA 0.382 56.758 56.400 -0.041 0.000 0.943 394 E CB 0.746 30.426 29.700 -0.033 0.000 0.961 394 E HN -0.210 nan 8.360 nan 0.000 0.443 395 T N 1.128 115.661 114.554 -0.035 0.000 2.832 395 T HA 0.388 4.741 4.350 0.006 0.000 0.296 395 T C -0.228 174.460 174.700 -0.019 0.000 0.968 395 T CA -0.425 61.659 62.100 -0.027 0.000 1.107 395 T CB 0.094 68.944 68.868 -0.029 0.000 0.916 395 T HN 0.445 nan 8.240 nan 0.000 0.517 396 V N 2.858 122.764 119.914 -0.012 0.000 2.864 396 V HA 0.946 5.069 4.120 0.006 0.000 0.314 396 V C 0.792 176.883 176.094 -0.004 0.000 1.073 396 V CA -0.973 61.324 62.300 -0.006 0.000 0.956 396 V CB 1.231 33.054 31.823 0.001 0.000 1.023 396 V HN 0.986 nan 8.190 nan 0.000 0.435 397 G N 1.585 110.384 108.800 -0.002 0.000 2.690 397 G HA2 0.234 4.198 3.960 0.006 0.000 0.239 397 G HA3 0.234 4.198 3.960 0.006 0.000 0.239 397 G C 0.730 175.631 174.900 0.002 0.000 1.233 397 G CA 0.415 45.515 45.100 -0.001 0.000 0.847 397 G HN 1.220 nan 8.290 nan 0.000 0.588 398 E N -0.601 119.599 120.200 0.001 0.000 2.169 398 E HA -0.264 4.089 4.350 0.006 0.000 0.202 398 E C 1.122 177.725 176.600 0.005 0.000 1.016 398 E CA 1.769 58.170 56.400 0.002 0.000 0.817 398 E CB -0.148 29.552 29.700 0.001 0.000 0.736 398 E HN 0.780 nan 8.360 nan 0.000 0.462 399 E N 0.467 120.670 120.200 0.007 0.000 3.521 399 E HA 0.216 4.569 4.350 0.006 0.000 0.183 399 E C -0.796 175.813 176.600 0.014 0.000 0.981 399 E CA -0.563 55.843 56.400 0.010 0.000 1.349 399 E CB 0.360 30.065 29.700 0.008 0.000 1.102 399 E HN 0.007 nan 8.360 nan 0.000 0.449 400 D N 0.948 121.356 120.400 0.013 0.000 2.432 400 D HA 0.422 5.066 4.640 0.006 0.000 0.258 400 D C 0.119 176.434 176.300 0.025 0.000 1.146 400 D CA -0.288 53.722 54.000 0.017 0.000 1.015 400 D CB 1.534 42.340 40.800 0.011 0.000 1.107 400 D HN 0.173 nan 8.370 nan 0.000 0.529 401 I N 0.718 121.307 120.570 0.032 0.000 2.530 401 I HA 0.254 4.428 4.170 0.006 0.000 0.297 401 I C 0.657 176.789 176.117 0.025 0.000 1.011 401 I CA -0.784 60.541 61.300 0.041 0.000 1.107 401 I CB 1.840 39.888 38.000 0.079 0.000 1.285 401 I HN 0.025 nan 8.210 nan 0.000 0.436 402 R N 2.839 123.353 120.500 0.023 0.000 2.734 402 R HA 0.030 4.374 4.340 0.006 0.000 0.266 402 R C 1.044 177.358 176.300 0.022 0.000 1.044 402 R CA -0.433 55.682 56.100 0.026 0.000 1.128 402 R CB 0.610 30.934 30.300 0.040 0.000 1.010 402 R HN 0.487 nan 8.270 nan 0.000 0.461 403 L N 2.475 123.714 121.223 0.026 0.000 2.043 403 L HA -0.213 4.130 4.340 0.006 0.000 0.212 403 L C 1.848 178.716 176.870 -0.003 0.000 1.075 403 L CA 1.799 56.639 54.840 -0.000 0.000 0.752 403 L CB -0.568 41.491 42.059 0.001 0.000 0.891 403 L HN 0.677 nan 8.230 nan 0.000 0.432 404 F N -0.067 119.837 119.950 -0.077 0.000 2.171 404 F HA -0.215 4.315 4.527 0.005 0.000 0.300 404 F C 2.230 177.949 175.800 -0.136 0.000 1.090 404 F CA 2.061 60.014 58.000 -0.078 0.000 1.293 404 F CB -0.416 38.557 39.000 -0.044 0.000 1.013 404 F HN 0.133 nan 8.300 nan 0.000 0.486 405 T N -0.134 114.421 114.554 0.002 0.000 2.812 405 T HA -0.135 4.218 4.350 0.006 0.000 0.264 405 T C 1.959 176.391 174.700 -0.448 0.000 1.042 405 T CA 1.284 63.251 62.100 -0.222 0.000 1.140 405 T CB -0.273 68.503 68.868 -0.153 0.000 0.870 405 T HN 0.218 nan 8.240 nan 0.000 0.445 406 R N 0.380 120.738 120.500 -0.236 0.000 2.120 406 R HA 0.010 4.353 4.340 0.006 0.000 0.234 406 R C 2.177 178.300 176.300 -0.293 0.000 1.123 406 R CA 0.883 56.887 56.100 -0.160 0.000 0.975 406 R CB -0.526 29.732 30.300 -0.069 0.000 0.866 406 R HN 0.241 nan 8.270 nan 0.000 0.446 407 L N 0.398 121.362 121.223 -0.432 0.000 2.027 407 L HA -0.135 4.209 4.340 0.006 0.000 0.206 407 L C 2.519 178.805 176.870 -0.973 0.000 1.074 407 L CA 1.628 56.012 54.840 -0.760 0.000 0.745 407 L CB -0.513 41.121 42.059 -0.709 0.000 0.898 407 L HN 0.076 nan 8.230 nan 0.000 0.433 408 R N -1.217 118.904 120.500 -0.633 0.000 2.105 408 R HA -0.187 4.157 4.340 0.006 0.000 0.239 408 R C 2.338 178.536 176.300 -0.170 0.000 1.135 408 R CA 1.381 57.270 56.100 -0.352 0.000 0.967 408 R CB -0.246 29.892 30.300 -0.269 0.000 0.861 408 R HN 0.475 nan 8.270 nan 0.000 0.442 409 H N 0.425 119.417 119.070 -0.130 0.000 2.353 409 H HA -0.054 4.505 4.556 0.005 0.000 0.300 409 H C 2.026 177.339 175.328 -0.026 0.000 1.090 409 H CA 1.034 57.071 56.048 -0.018 0.000 1.327 409 H CB -0.047 29.701 29.762 -0.023 0.000 1.383 409 H HN 0.208 nan 8.280 nan 0.000 0.508 410 E N 0.506 120.655 120.200 -0.086 0.000 2.085 410 E HA -0.118 4.235 4.350 0.006 0.000 0.194 410 E C 2.131 178.785 176.600 0.091 0.000 0.994 410 E CA 0.668 57.011 56.400 -0.094 0.000 0.801 410 E CB -0.416 29.111 29.700 -0.289 0.000 0.743 410 E HN 0.381 nan 8.360 nan 0.000 0.453 411 F N 0.111 120.125 119.950 0.106 0.000 2.293 411 F HA -0.074 4.459 4.527 0.010 0.000 0.300 411 F C 2.369 178.327 175.800 0.264 0.000 1.086 411 F CA 0.757 58.855 58.000 0.164 0.000 1.375 411 F CB -1.146 37.894 39.000 0.066 0.000 1.045 411 F HN 0.177 nan 8.300 nan 0.000 0.516 412 H N 0.753 119.981 119.070 0.263 0.000 2.389 412 H HA -0.030 4.529 4.556 0.005 0.000 0.299 412 H C 1.942 177.374 175.328 0.174 0.000 1.081 412 H CA 1.681 57.844 56.048 0.193 0.000 1.345 412 H CB -0.051 29.805 29.762 0.158 0.000 1.393 412 H HN 0.124 nan 8.280 nan 0.000 0.520 413 K N -0.511 119.949 120.400 0.099 0.000 2.057 413 K HA -0.183 4.140 4.320 0.006 0.000 0.207 413 K C 2.302 178.989 176.600 0.145 0.000 1.049 413 K CA 1.218 57.524 56.287 0.032 0.000 0.931 413 K CB -0.432 32.121 32.500 0.089 0.000 0.714 413 K HN 0.427 nan 8.250 nan 0.000 0.440 414 W N 1.750 123.094 121.300 0.074 0.000 2.338 414 W HA -0.243 4.417 4.660 -0.000 0.000 0.304 414 W C 1.802 178.359 176.519 0.062 0.000 1.212 414 W CA 1.463 58.864 57.345 0.093 0.000 1.264 414 W CB -0.056 29.500 29.460 0.160 0.000 1.142 414 W HN 0.050 nan 8.180 nan 0.000 0.512 415 S N 0.307 116.061 115.700 0.090 0.000 2.370 415 S HA -0.206 4.267 4.470 0.006 0.000 0.226 415 S C 1.600 176.126 174.600 -0.122 0.000 1.033 415 S CA 2.248 60.425 58.200 -0.037 0.000 1.011 415 S CB -0.783 62.486 63.200 0.114 0.000 0.852 415 S HN 0.291 nan 8.310 nan 0.000 0.457 416 T N 2.519 117.001 114.554 -0.119 0.000 2.708 416 T HA -0.013 4.340 4.350 0.006 0.000 0.266 416 T C 1.760 176.383 174.700 -0.128 0.000 1.037 416 T CA 1.216 63.239 62.100 -0.128 0.000 1.146 416 T CB -0.468 68.301 68.868 -0.165 0.000 0.865 416 T HN 0.288 nan 8.240 nan 0.000 0.435 417 I N 0.517 120.997 120.570 -0.150 0.000 2.194 417 I HA -0.183 3.991 4.170 0.006 0.000 0.246 417 I C 2.199 178.172 176.117 -0.240 0.000 1.093 417 I CA 1.426 62.622 61.300 -0.174 0.000 1.355 417 I CB -0.363 37.534 38.000 -0.172 0.000 1.046 417 I HN 0.226 nan 8.210 nan 0.000 0.413 418 I N 0.076 120.419 120.570 -0.379 0.000 2.315 418 I HA -0.250 3.924 4.170 0.006 0.000 0.248 418 I C 2.552 178.598 176.117 -0.118 0.000 1.117 418 I CA 1.100 62.212 61.300 -0.312 0.000 1.404 418 I CB -0.253 37.479 38.000 -0.447 0.000 1.071 418 I HN 0.200 nan 8.210 nan 0.000 0.419 419 E N 1.530 121.666 120.200 -0.106 0.000 2.051 419 E HA -0.224 4.129 4.350 0.006 0.000 0.192 419 E C 1.901 178.522 176.600 0.035 0.000 0.991 419 E CA 1.676 58.062 56.400 -0.023 0.000 0.799 419 E CB -0.120 29.556 29.700 -0.040 0.000 0.748 419 E HN 0.324 nan 8.360 nan 0.000 0.449 420 N N 0.927 119.618 118.700 -0.015 0.000 2.069 420 N HA -0.199 4.545 4.740 0.006 0.000 0.191 420 N C 1.572 177.083 175.510 0.003 0.000 1.031 420 N CA 1.308 54.353 53.050 -0.009 0.000 0.852 420 N CB -0.834 37.637 38.487 -0.026 0.000 1.018 420 N HN 0.328 nan 8.380 nan 0.000 0.423 421 N N 0.463 119.166 118.700 0.007 0.000 2.061 421 N HA -0.198 4.546 4.740 0.006 0.000 0.193 421 N C 1.728 177.284 175.510 0.076 0.000 1.030 421 N CA 0.993 54.073 53.050 0.049 0.000 0.856 421 N CB -0.297 38.221 38.487 0.052 0.000 1.023 421 N HN 0.189 nan 8.380 nan 0.000 0.424 422 F N 1.780 121.669 119.950 -0.102 0.000 2.102 422 F HA -0.107 4.423 4.527 0.004 0.000 0.298 422 F C 2.557 178.200 175.800 -0.262 0.000 1.105 422 F CA 1.443 59.247 58.000 -0.326 0.000 1.239 422 F CB -0.427 38.403 39.000 -0.283 0.000 0.991 422 F HN 0.112 nan 8.300 nan 0.000 0.474 423 Q N -0.066 119.616 119.800 -0.196 0.000 2.119 423 Q HA -0.234 4.110 4.340 0.006 0.000 0.201 423 Q C 2.252 178.153 176.000 -0.164 0.000 0.972 423 Q CA 1.693 57.355 55.803 -0.235 0.000 0.847 423 Q CB -0.432 28.267 28.738 -0.065 0.000 0.903 423 Q HN 0.623 nan 8.270 nan 0.000 0.433 424 E N 0.265 120.408 120.200 -0.095 0.000 2.085 424 E HA -0.198 4.156 4.350 0.006 0.000 0.194 424 E C 1.988 178.559 176.600 -0.048 0.000 0.994 424 E CA 1.298 57.672 56.400 -0.043 0.000 0.801 424 E CB -0.209 29.486 29.700 -0.008 0.000 0.743 424 E HN 0.408 nan 8.360 nan 0.000 0.453 425 G N 0.339 109.081 108.800 -0.097 0.000 2.402 425 G HA2 -0.300 3.663 3.960 0.006 0.000 0.216 425 G HA3 -0.300 3.663 3.960 0.006 0.000 0.216 425 G C 1.580 176.399 174.900 -0.135 0.000 1.162 425 G CA 0.954 46.026 45.100 -0.047 0.000 0.777 425 G HN 0.373 nan 8.290 nan 0.000 0.539 426 H N 1.074 119.874 119.070 -0.450 0.000 2.352 426 H HA -0.045 4.514 4.556 0.005 0.000 0.299 426 H C 2.455 177.761 175.328 -0.036 0.000 1.097 426 H CA 1.932 57.788 56.048 -0.321 0.000 1.311 426 H CB -0.052 29.392 29.762 -0.531 0.000 1.377 426 H HN 0.411 nan 8.280 nan 0.000 0.504 427 K N 0.279 120.739 120.400 0.100 0.000 2.025 427 K HA -0.044 4.279 4.320 0.006 0.000 0.207 427 K C 2.559 179.179 176.600 0.033 0.000 1.049 427 K CA 1.290 57.632 56.287 0.091 0.000 0.933 427 K CB -0.099 32.436 32.500 0.058 0.000 0.714 427 K HN 0.225 nan 8.250 nan 0.000 0.438 428 I N 0.929 121.516 120.570 0.027 0.000 2.264 428 I HA -0.275 3.898 4.170 0.006 0.000 0.248 428 I C 2.205 178.359 176.117 0.062 0.000 1.111 428 I CA 0.710 62.035 61.300 0.041 0.000 1.382 428 I CB -0.176 37.854 38.000 0.050 0.000 1.060 428 I HN 0.231 nan 8.210 nan 0.000 0.418 429 L N -0.059 121.206 121.223 0.070 0.000 2.044 429 L HA -0.120 4.223 4.340 0.006 0.000 0.205 429 L C 2.624 179.542 176.870 0.079 0.000 1.075 429 L CA 1.721 56.634 54.840 0.122 0.000 0.747 429 L CB -0.560 41.579 42.059 0.134 0.000 0.903 429 L HN 0.059 nan 8.230 nan 0.000 0.435 430 S N -0.187 115.520 115.700 0.011 0.000 2.372 430 S HA -0.267 4.206 4.470 0.006 0.000 0.227 430 S C 2.025 176.522 174.600 -0.172 0.000 1.044 430 S CA 1.846 59.859 58.200 -0.312 0.000 1.050 430 S CB -0.398 62.618 63.200 -0.306 0.000 0.901 430 S HN 0.446 nan 8.310 nan 0.000 0.447 431 R N 0.754 121.218 120.500 -0.061 0.000 2.075 431 R HA -0.010 4.333 4.340 0.006 0.000 0.232 431 R C 2.412 178.722 176.300 0.018 0.000 1.126 431 R CA 1.252 57.338 56.100 -0.025 0.000 0.963 431 R CB -0.235 30.062 30.300 -0.004 0.000 0.858 431 R HN 0.157 nan 8.270 nan 0.000 0.435 432 K N 1.315 121.761 120.400 0.076 0.000 2.063 432 K HA -0.113 4.211 4.320 0.006 0.000 0.208 432 K C 1.762 178.531 176.600 0.281 0.000 1.048 432 K CA 1.444 57.853 56.287 0.203 0.000 0.928 432 K CB -0.229 32.474 32.500 0.340 0.000 0.713 432 K HN 0.111 nan 8.250 nan 0.000 0.442 433 I N 0.341 120.972 120.570 0.102 0.000 2.202 433 I HA -0.313 3.860 4.170 0.006 0.000 0.242 433 I C 2.469 178.626 176.117 0.065 0.000 1.091 433 I CA 1.338 62.658 61.300 0.033 0.000 1.368 433 I CB -0.327 37.531 38.000 -0.236 0.000 1.058 433 I HN 0.319 nan 8.210 nan 0.000 0.410 434 Q N 0.676 120.467 119.800 -0.015 0.000 2.061 434 Q HA -0.283 4.060 4.340 0.006 0.000 0.204 434 Q C 2.294 178.309 176.000 0.025 0.000 0.984 434 Q CA 1.741 57.536 55.803 -0.013 0.000 0.846 434 Q CB -0.176 28.534 28.738 -0.046 0.000 0.902 434 Q HN 0.373 nan 8.270 nan 0.000 0.421 435 K N -0.046 120.365 120.400 0.020 0.000 2.063 435 K HA -0.174 4.149 4.320 0.006 0.000 0.208 435 K C 1.825 178.399 176.600 -0.043 0.000 1.048 435 K CA 1.239 57.502 56.287 -0.039 0.000 0.928 435 K CB -0.062 32.378 32.500 -0.100 0.000 0.713 435 K HN 0.060 nan 8.250 nan 0.000 0.442 436 F N 1.901 121.894 119.950 0.073 0.000 2.113 436 F HA -0.100 4.430 4.527 0.006 0.000 0.297 436 F C 2.222 178.055 175.800 0.055 0.000 1.103 436 F CA 1.249 59.301 58.000 0.087 0.000 1.248 436 F CB -0.276 38.832 39.000 0.179 0.000 0.999 436 F HN 0.092 nan 8.300 nan 0.000 0.475 437 E N 0.244 120.581 120.200 0.228 0.000 2.253 437 E HA -0.209 4.144 4.350 0.006 0.000 0.202 437 E C 0.278 176.926 176.600 0.080 0.000 1.014 437 E CA 0.942 57.413 56.400 0.118 0.000 0.823 437 E CB -0.390 29.343 29.700 0.055 0.000 0.736 437 E HN 0.421 nan 8.360 nan 0.000 0.478 449 V N 1.125 121.095 119.914 0.093 0.000 2.871 449 V HA 0.019 4.142 4.120 0.006 0.000 0.256 449 V C 1.351 177.407 176.094 -0.063 0.000 1.082 449 V CA 2.026 64.346 62.300 0.034 0.000 1.105 449 V CB -0.083 31.709 31.823 -0.051 0.000 0.713 449 V HN 0.540 nan 8.190 nan 0.000 0.473 450 N N -1.166 117.419 118.700 -0.193 0.000 2.322 450 N HA -0.023 4.721 4.740 0.006 0.000 0.194 450 N C 1.267 176.469 175.510 -0.513 0.000 1.126 450 N CA 0.307 53.024 53.050 -0.554 0.000 0.845 450 N CB 0.150 37.941 38.487 -1.159 0.000 0.976 450 N HN 0.625 nan 8.380 nan 0.000 0.475 451 Y N 2.692 122.918 120.300 -0.123 0.000 2.165 451 Y HA -0.177 4.373 4.550 0.001 0.000 0.286 451 Y C 2.146 178.044 175.900 -0.004 0.000 1.155 451 Y CA 1.709 59.851 58.100 0.070 0.000 1.164 451 Y CB 0.186 38.707 38.460 0.102 0.000 0.978 451 Y HN -0.085 nan 8.280 nan 0.000 0.513 452 R N -0.723 119.782 120.500 0.010 0.000 2.115 452 R HA -0.091 4.253 4.340 0.006 0.000 0.230 452 R C 2.052 178.276 176.300 -0.128 0.000 1.111 452 R CA 1.609 57.686 56.100 -0.038 0.000 0.976 452 R CB -1.502 28.806 30.300 0.014 0.000 0.870 452 R HN 0.358 nan 8.270 nan 0.000 0.445 453 T N 1.098 115.512 114.554 -0.234 0.000 2.857 453 T HA -0.026 4.327 4.350 0.006 0.000 0.266 453 T C 1.550 176.144 174.700 -0.177 0.000 1.048 453 T CA 1.026 62.984 62.100 -0.236 0.000 1.139 453 T CB -0.184 68.485 68.868 -0.332 0.000 0.874 453 T HN 0.042 nan 8.240 nan 0.000 0.455 454 F N 1.463 121.367 119.950 -0.076 0.000 2.163 454 F HA 0.148 4.677 4.527 0.003 0.000 0.297 454 F C 2.494 178.220 175.800 -0.124 0.000 1.094 454 F CA 0.117 58.074 58.000 -0.072 0.000 1.290 454 F CB -0.809 38.142 39.000 -0.082 0.000 1.017 454 F HN 0.168 nan 8.300 nan 0.000 0.483 455 E N 0.080 120.215 120.200 -0.108 0.000 2.085 455 E HA -0.209 4.144 4.350 0.006 0.000 0.194 455 E C 1.989 178.588 176.600 -0.002 0.000 0.994 455 E CA 1.874 58.191 56.400 -0.139 0.000 0.801 455 E CB -0.127 29.391 29.700 -0.304 0.000 0.743 455 E HN 0.279 nan 8.360 nan 0.000 0.453 456 T N 0.845 115.396 114.554 -0.005 0.000 2.778 456 T HA -0.186 4.168 4.350 0.006 0.000 0.269 456 T C 1.650 176.383 174.700 0.055 0.000 1.050 456 T CA 1.167 63.283 62.100 0.027 0.000 1.137 456 T CB -0.142 68.735 68.868 0.015 0.000 0.860 456 T HN 0.107 nan 8.240 nan 0.000 0.468 457 I N 0.522 121.142 120.570 0.083 0.000 2.202 457 I HA -0.077 4.096 4.170 0.006 0.000 0.242 457 I C 2.422 178.588 176.117 0.082 0.000 1.091 457 I CA 0.735 62.093 61.300 0.097 0.000 1.368 457 I CB -0.750 37.335 38.000 0.143 0.000 1.058 457 I HN 0.084 nan 8.210 nan 0.000 0.410 458 V N 0.593 120.561 119.914 0.091 0.000 2.307 458 V HA -0.236 3.887 4.120 0.006 0.000 0.245 458 V C 2.568 178.653 176.094 -0.015 0.000 1.045 458 V CA 1.448 63.768 62.300 0.033 0.000 1.024 458 V CB -0.801 31.102 31.823 0.133 0.000 0.651 458 V HN 0.324 nan 8.190 nan 0.000 0.449 459 K N 0.131 120.590 120.400 0.099 0.000 2.044 459 K HA -0.249 4.075 4.320 0.006 0.000 0.210 459 K C 2.147 178.775 176.600 0.048 0.000 1.049 459 K CA 1.737 58.086 56.287 0.102 0.000 0.927 459 K CB -0.479 32.078 32.500 0.094 0.000 0.713 459 K HN 0.531 nan 8.250 nan 0.000 0.443 460 Q N 0.166 119.990 119.800 0.039 0.000 2.230 460 Q HA -0.093 4.250 4.340 0.006 0.000 0.202 460 Q C 2.124 178.138 176.000 0.023 0.000 0.963 460 Q CA 0.716 56.540 55.803 0.034 0.000 0.866 460 Q CB 0.202 28.963 28.738 0.038 0.000 0.931 460 Q HN 0.278 nan 8.270 nan 0.000 0.452 461 Q N 0.173 119.973 119.800 0.001 0.000 2.079 461 Q HA -0.107 4.236 4.340 0.006 0.000 0.200 461 Q C 2.021 178.009 176.000 -0.019 0.000 0.974 461 Q CA 1.061 56.867 55.803 0.005 0.000 0.840 461 Q CB -0.036 28.734 28.738 0.053 0.000 0.898 461 Q HN 0.444 nan 8.270 nan 0.000 0.430 462 I N 0.606 121.123 120.570 -0.088 0.000 2.233 462 I HA -0.244 3.929 4.170 0.006 0.000 0.243 462 I C 2.351 178.583 176.117 0.193 0.000 1.093 462 I CA 0.877 62.184 61.300 0.012 0.000 1.380 462 I CB -0.141 37.807 38.000 -0.086 0.000 1.067 462 I HN 0.061 nan 8.210 nan 0.000 0.413 463 K N 1.770 122.247 120.400 0.128 0.000 2.160 463 K HA -0.181 4.143 4.320 0.006 0.000 0.206 463 K C 1.901 178.491 176.600 -0.018 0.000 1.047 463 K CA 1.781 58.116 56.287 0.080 0.000 0.930 463 K CB -0.360 32.172 32.500 0.054 0.000 0.720 463 K HN 0.319 nan 8.250 nan 0.000 0.450 464 A N 0.169 122.997 122.820 0.014 0.000 2.067 464 A HA -0.008 4.315 4.320 0.006 0.000 0.219 464 A C 1.909 179.489 177.584 -0.007 0.000 1.158 464 A CA 1.086 53.122 52.037 -0.001 0.000 0.661 464 A CB -0.474 18.539 19.000 0.022 0.000 0.801 464 A HN 0.332 nan 8.150 nan 0.000 0.452 465 L N -0.759 120.484 121.223 0.034 0.000 2.552 465 L HA -0.067 4.277 4.340 0.006 0.000 0.227 465 L C 2.285 179.066 176.870 -0.149 0.000 1.146 465 L CA 0.956 55.864 54.840 0.112 0.000 0.858 465 L CB -0.292 41.978 42.059 0.350 0.000 0.969 465 L HN 0.595 nan 8.230 nan 0.000 0.451 466 E N 0.528 120.324 120.200 -0.672 0.000 2.015 466 E HA -0.213 4.141 4.350 0.006 0.000 0.191 466 E C 1.899 178.243 176.600 -0.426 0.000 0.991 466 E CA 1.092 56.789 56.400 -1.172 0.000 0.802 466 E CB 0.242 29.387 29.700 -0.924 0.000 0.759 466 E HN 0.333 nan 8.360 nan 0.000 0.447 467 E N -0.052 120.021 120.200 -0.211 0.000 2.072 467 E HA -0.102 4.251 4.350 0.006 0.000 0.191 467 E C -0.511 176.082 176.600 -0.013 0.000 0.985 467 E CA 1.005 57.354 56.400 -0.084 0.000 0.801 467 E CB -1.461 28.215 29.700 -0.039 0.000 0.750 467 E HN 0.394 nan 8.360 nan 0.000 0.452 468 P HA -0.121 nan 4.420 nan 0.000 0.216 468 P C 1.287 178.667 177.300 0.133 0.000 1.150 468 P CA 2.054 65.261 63.100 0.179 0.000 0.837 468 P CB -0.092 31.803 31.700 0.325 0.000 0.786 469 A N -0.582 122.302 122.820 0.107 0.000 1.877 469 A HA -0.171 4.152 4.320 0.006 0.000 0.216 469 A C 2.325 179.780 177.584 -0.215 0.000 1.186 469 A CA 1.996 53.914 52.037 -0.198 0.000 0.620 469 A CB -1.718 17.367 19.000 0.142 0.000 0.822 469 A HN 0.050 nan 8.150 nan 0.000 0.443 470 V N 0.549 120.374 119.914 -0.149 0.000 2.427 470 V HA -0.211 3.912 4.120 0.006 0.000 0.248 470 V C 2.109 178.039 176.094 -0.274 0.000 1.051 470 V CA 2.109 64.271 62.300 -0.229 0.000 1.048 470 V CB -0.810 30.922 31.823 -0.152 0.000 0.666 470 V HN 0.482 nan 8.190 nan 0.000 0.456 471 D N -0.330 120.020 120.400 -0.084 0.000 2.097 471 D HA -0.218 4.425 4.640 0.006 0.000 0.195 471 D C 2.069 178.350 176.300 -0.031 0.000 0.989 471 D CA 1.675 55.687 54.000 0.020 0.000 0.827 471 D CB -0.247 40.594 40.800 0.068 0.000 0.966 471 D HN 0.397 nan 8.370 nan 0.000 0.456 472 M N 0.250 119.797 119.600 -0.088 0.000 2.108 472 M HA -0.190 4.294 4.480 0.006 0.000 0.261 472 M C 2.100 178.335 176.300 -0.109 0.000 1.066 472 M CA 1.087 56.328 55.300 -0.098 0.000 1.107 472 M CB -0.042 32.429 32.600 -0.216 0.000 1.356 472 M HN 0.041 nan 8.290 nan 0.000 0.406 473 L N 0.361 121.464 121.223 -0.200 0.000 1.997 473 L HA -0.304 4.039 4.340 0.006 0.000 0.216 473 L C 2.326 179.115 176.870 -0.135 0.000 1.074 473 L CA 2.104 56.826 54.840 -0.196 0.000 0.763 473 L CB -1.114 40.755 42.059 -0.317 0.000 0.890 473 L HN 0.410 nan 8.230 nan 0.000 0.434 474 H N -1.214 117.839 119.070 -0.028 0.000 2.357 474 H HA -0.069 4.491 4.556 0.007 0.000 0.301 474 H C 2.201 177.518 175.328 -0.018 0.000 1.082 474 H CA 1.818 57.853 56.048 -0.023 0.000 1.342 474 H CB -0.829 28.921 29.762 -0.020 0.000 1.389 474 H HN 0.395 nan 8.280 nan 0.000 0.511 475 T N 0.781 115.391 114.554 0.094 0.000 2.708 475 T HA -0.084 4.269 4.350 0.006 0.000 0.266 475 T C 2.417 177.122 174.700 0.008 0.000 1.037 475 T CA 1.270 63.395 62.100 0.043 0.000 1.146 475 T CB -0.369 68.514 68.868 0.025 0.000 0.865 475 T HN 0.075 nan 8.240 nan 0.000 0.435 476 V N 1.702 121.612 119.914 -0.007 0.000 2.427 476 V HA -0.148 3.975 4.120 0.006 0.000 0.248 476 V C 2.999 179.087 176.094 -0.010 0.000 1.051 476 V CA 2.106 64.387 62.300 -0.031 0.000 1.048 476 V CB -0.951 30.863 31.823 -0.015 0.000 0.666 476 V HN 0.706 nan 8.190 nan 0.000 0.456 477 T N -1.789 112.780 114.554 0.026 0.000 2.904 477 T HA -0.197 4.156 4.350 0.006 0.000 0.267 477 T C 1.562 176.286 174.700 0.040 0.000 1.059 477 T CA 1.573 63.701 62.100 0.047 0.000 1.137 477 T CB -0.376 68.522 68.868 0.049 0.000 0.879 477 T HN 0.419 nan 8.240 nan 0.000 0.467 478 D N 1.122 121.541 120.400 0.032 0.000 2.123 478 D HA -0.042 4.601 4.640 0.006 0.000 0.196 478 D C 2.103 178.396 176.300 -0.012 0.000 0.992 478 D CA 1.275 55.287 54.000 0.020 0.000 0.833 478 D CB -0.349 40.464 40.800 0.022 0.000 0.954 478 D HN 0.499 nan 8.370 nan 0.000 0.455 479 M N -0.072 119.507 119.600 -0.036 0.000 2.175 479 M HA -0.118 4.365 4.480 0.006 0.000 0.264 479 M C 2.274 178.498 176.300 -0.127 0.000 1.063 479 M CA 0.839 56.099 55.300 -0.067 0.000 1.119 479 M CB -0.034 32.518 32.600 -0.080 0.000 1.377 479 M HN -0.105 nan 8.290 nan 0.000 0.415 480 V N -0.013 119.793 119.914 -0.179 0.000 2.323 480 V HA -0.202 3.921 4.120 0.006 0.000 0.244 480 V C 2.425 178.179 176.094 -0.566 0.000 1.041 480 V CA 1.606 63.645 62.300 -0.436 0.000 1.025 480 V CB -0.868 30.700 31.823 -0.425 0.000 0.656 480 V HN 0.469 nan 8.190 nan 0.000 0.451 481 R N -0.038 120.353 120.500 -0.181 0.000 2.117 481 R HA -0.166 4.177 4.340 0.006 0.000 0.243 481 R C 2.316 178.621 176.300 0.009 0.000 1.143 481 R CA 1.630 57.731 56.100 0.002 0.000 0.968 481 R CB -0.321 30.065 30.300 0.143 0.000 0.863 481 R HN 0.448 nan 8.270 nan 0.000 0.444 482 L N 0.393 121.605 121.223 -0.018 0.000 2.072 482 L HA -0.077 4.266 4.340 0.006 0.000 0.205 482 L C 2.375 179.258 176.870 0.022 0.000 1.079 482 L CA 1.692 56.544 54.840 0.021 0.000 0.752 482 L CB -0.903 41.161 42.059 0.009 0.000 0.906 482 L HN 0.283 nan 8.230 nan 0.000 0.436 483 A N 0.335 123.129 122.820 -0.043 0.000 1.873 483 A HA -0.273 4.050 4.320 0.006 0.000 0.218 483 A C 1.943 179.604 177.584 0.127 0.000 1.193 483 A CA 1.829 53.864 52.037 -0.004 0.000 0.629 483 A CB -0.927 18.031 19.000 -0.071 0.000 0.826 483 A HN 0.426 nan 8.150 nan 0.000 0.447 484 F N 0.753 120.658 119.950 -0.075 0.000 2.171 484 F HA -0.099 4.431 4.527 0.005 0.000 0.300 484 F C 2.765 178.586 175.800 0.034 0.000 1.090 484 F CA 1.389 59.333 58.000 -0.093 0.000 1.293 484 F CB -1.664 37.245 39.000 -0.151 0.000 1.013 484 F HN 0.176 nan 8.300 nan 0.000 0.486 485 T N -0.440 114.271 114.554 0.262 0.000 2.821 485 T HA -0.147 4.206 4.350 0.006 0.000 0.267 485 T C 1.386 176.217 174.700 0.218 0.000 1.046 485 T CA 1.585 63.833 62.100 0.247 0.000 1.139 485 T CB -0.273 68.710 68.868 0.191 0.000 0.871 485 T HN 0.097 nan 8.240 nan 0.000 0.454 486 D N 0.770 121.254 120.400 0.140 0.000 2.219 486 D HA -0.016 4.627 4.640 0.006 0.000 0.205 486 D C 2.147 178.479 176.300 0.053 0.000 0.970 486 D CA 0.376 54.429 54.000 0.089 0.000 0.851 486 D CB -0.451 40.380 40.800 0.052 0.000 0.943 486 D HN 0.203 nan 8.370 nan 0.000 0.488 487 V N 0.416 120.349 119.914 0.030 0.000 2.358 487 V HA -0.209 3.915 4.120 0.006 0.000 0.246 487 V C 2.537 178.630 176.094 -0.002 0.000 1.047 487 V CA 1.771 64.019 62.300 -0.086 0.000 1.035 487 V CB -0.487 31.162 31.823 -0.290 0.000 0.658 487 V HN 0.220 nan 8.190 nan 0.000 0.452 488 S N -0.357 115.487 115.700 0.239 0.000 2.368 488 S HA -0.148 4.325 4.470 0.006 0.000 0.225 488 S C 1.985 176.728 174.600 0.239 0.000 1.030 488 S CA 1.363 59.818 58.200 0.425 0.000 0.999 488 S CB -0.221 63.354 63.200 0.626 0.000 0.844 488 S HN 0.403 nan 8.310 nan 0.000 0.459 489 I N 1.647 122.310 120.570 0.154 0.000 2.142 489 I HA -0.119 4.055 4.170 0.006 0.000 0.240 489 I C 2.564 178.642 176.117 -0.064 0.000 1.078 489 I CA 1.514 62.776 61.300 -0.063 0.000 1.343 489 I CB -1.312 36.696 38.000 0.013 0.000 1.046 489 I HN 0.342 nan 8.210 nan 0.000 0.405 490 K N 1.653 122.031 120.400 -0.036 0.000 2.103 490 K HA -0.164 4.159 4.320 0.006 0.000 0.207 490 K C 1.698 178.254 176.600 -0.073 0.000 1.048 490 K CA 1.639 57.895 56.287 -0.051 0.000 0.930 490 K CB -0.219 32.246 32.500 -0.059 0.000 0.716 490 K HN 0.322 nan 8.250 nan 0.000 0.444 491 N N -1.229 117.373 118.700 -0.164 0.000 2.368 491 N HA -0.007 4.736 4.740 0.006 0.000 0.176 491 N C 0.024 175.514 175.510 -0.033 0.000 1.021 491 N CA 0.818 53.698 53.050 -0.283 0.000 0.888 491 N CB 0.291 38.351 38.487 -0.711 0.000 0.995 491 N HN 0.157 nan 8.380 nan 0.000 0.437 492 F N 0.491 120.525 119.950 0.140 0.000 2.817 492 F HA 0.213 4.743 4.527 0.005 0.000 0.319 492 F C 1.477 177.314 175.800 0.062 0.000 1.136 492 F CA -0.711 57.407 58.000 0.197 0.000 1.177 492 F CB -0.219 38.891 39.000 0.183 0.000 1.088 492 F HN 0.020 nan 8.300 nan 0.000 0.520 493 E N -0.248 119.993 120.200 0.069 0.000 2.482 493 E HA -0.043 4.310 4.350 0.006 0.000 0.196 493 E C 0.851 177.434 176.600 -0.029 0.000 1.047 493 E CA 0.795 57.150 56.400 -0.075 0.000 0.869 493 E CB -0.055 29.563 29.700 -0.138 0.000 0.836 493 E HN 0.255 nan 8.360 nan 0.000 0.520 494 E N 0.193 120.353 120.200 -0.067 0.000 2.474 494 E HA 0.084 4.437 4.350 0.006 0.000 0.195 494 E C -0.591 175.673 176.600 -0.561 0.000 1.039 494 E CA 0.084 56.290 56.400 -0.323 0.000 0.881 494 E CB 0.321 29.748 29.700 -0.454 0.000 0.970 494 E HN 0.298 nan 8.360 nan 0.000 0.486 495 F N 0.354 120.374 119.950 0.116 0.000 2.550 495 F HA 0.180 4.710 4.527 0.006 0.000 0.348 495 F C 0.832 176.671 175.800 0.064 0.000 1.219 495 F CA -0.870 57.167 58.000 0.062 0.000 1.203 495 F CB 0.095 39.108 39.000 0.022 0.000 1.436 495 F HN -0.146 nan 8.300 nan 0.000 0.541 496 F N 1.718 121.679 119.950 0.018 0.000 2.154 496 F HA -0.270 4.260 4.527 0.006 0.000 0.301 496 F C 1.800 177.558 175.800 -0.070 0.000 1.087 496 F CA 1.971 59.980 58.000 0.015 0.000 1.274 496 F CB -0.086 38.891 39.000 -0.039 0.000 1.009 496 F HN 0.233 nan 8.300 nan 0.000 0.485 497 N N 0.162 118.607 118.700 -0.425 0.000 2.250 497 N HA -0.104 4.639 4.740 0.006 0.000 0.181 497 N C 1.919 177.109 175.510 -0.532 0.000 1.017 497 N CA 1.033 53.598 53.050 -0.807 0.000 0.866 497 N CB -0.698 36.871 38.487 -1.531 0.000 0.985 497 N HN 0.294 nan 8.380 nan 0.000 0.429 498 L N 0.986 121.967 121.223 -0.404 0.000 2.056 498 L HA -0.108 4.236 4.340 0.006 0.000 0.207 498 L C 2.231 178.839 176.870 -0.438 0.000 1.078 498 L CA 1.711 56.246 54.840 -0.507 0.000 0.749 498 L CB -1.081 40.548 42.059 -0.718 0.000 0.901 498 L HN 0.218 nan 8.230 nan 0.000 0.433 499 H N 0.559 119.479 119.070 -0.250 0.000 2.290 499 H HA -0.205 4.354 4.556 0.006 0.000 0.298 499 H C 2.405 177.693 175.328 -0.067 0.000 1.087 499 H CA 2.483 58.542 56.048 0.018 0.000 1.291 499 H CB -0.082 29.778 29.762 0.164 0.000 1.369 499 H HN 0.429 nan 8.280 nan 0.000 0.492 500 R N -0.895 119.391 120.500 -0.357 0.000 2.092 500 R HA -0.066 4.277 4.340 0.006 0.000 0.231 500 R C 1.981 178.149 176.300 -0.220 0.000 1.119 500 R CA 1.758 57.630 56.100 -0.380 0.000 0.970 500 R CB -0.818 29.203 30.300 -0.465 0.000 0.864 500 R HN 0.193 nan 8.270 nan 0.000 0.440 501 T N 1.350 115.794 114.554 -0.182 0.000 2.684 501 T HA -0.131 4.222 4.350 0.006 0.000 0.267 501 T C 2.097 176.736 174.700 -0.102 0.000 1.036 501 T CA 1.794 63.838 62.100 -0.094 0.000 1.148 501 T CB -0.359 68.470 68.868 -0.065 0.000 0.863 501 T HN 0.529 nan 8.240 nan 0.000 0.436 502 A N 1.361 124.093 122.820 -0.147 0.000 1.902 502 A HA -0.105 4.219 4.320 0.006 0.000 0.217 502 A C 2.282 179.876 177.584 0.017 0.000 1.181 502 A CA 1.599 53.581 52.037 -0.092 0.000 0.623 502 A CB -0.453 18.502 19.000 -0.076 0.000 0.818 502 A HN 0.419 nan 8.150 nan 0.000 0.443 503 K N 0.177 120.555 120.400 -0.038 0.000 2.057 503 K HA -0.138 4.185 4.320 0.006 0.000 0.207 503 K C 2.444 179.060 176.600 0.027 0.000 1.049 503 K CA 1.632 57.913 56.287 -0.010 0.000 0.931 503 K CB -0.179 32.236 32.500 -0.142 0.000 0.714 503 K HN 0.689 nan 8.250 nan 0.000 0.440 504 S N 0.944 116.640 115.700 -0.008 0.000 2.399 504 S HA -0.139 4.334 4.470 0.006 0.000 0.231 504 S C 1.730 176.360 174.600 0.051 0.000 1.022 504 S CA 1.051 59.261 58.200 0.016 0.000 0.983 504 S CB -0.126 63.073 63.200 -0.001 0.000 0.803 504 S HN 0.232 nan 8.310 nan 0.000 0.480 505 K N 0.984 121.419 120.400 0.059 0.000 2.062 505 K HA 0.205 4.528 4.320 0.006 0.000 0.205 505 K C 2.043 178.754 176.600 0.185 0.000 1.051 505 K CA 1.266 57.611 56.287 0.096 0.000 0.941 505 K CB -0.417 32.125 32.500 0.070 0.000 0.719 505 K HN 0.346 nan 8.250 nan 0.000 0.440 506 I N 1.511 122.218 120.570 0.229 0.000 2.194 506 I HA -0.297 3.876 4.170 0.006 0.000 0.246 506 I C 2.199 178.526 176.117 0.349 0.000 1.093 506 I CA 1.279 62.807 61.300 0.379 0.000 1.355 506 I CB -0.094 38.112 38.000 0.343 0.000 1.046 506 I HN 0.186 nan 8.210 nan 0.000 0.413 507 E N 0.284 120.599 120.200 0.192 0.000 2.112 507 E HA -0.145 4.208 4.350 0.006 0.000 0.190 507 E C 1.730 178.369 176.600 0.066 0.000 0.979 507 E CA 0.889 57.359 56.400 0.117 0.000 0.814 507 E CB -0.266 29.481 29.700 0.077 0.000 0.762 507 E HN 0.474 nan 8.360 nan 0.000 0.460 508 D N 0.803 121.244 120.400 0.068 0.000 2.117 508 D HA -0.065 4.579 4.640 0.006 0.000 0.198 508 D C 2.106 178.416 176.300 0.017 0.000 0.982 508 D CA 0.670 54.691 54.000 0.036 0.000 0.828 508 D CB -0.068 40.756 40.800 0.040 0.000 0.967 508 D HN 0.206 nan 8.370 nan 0.000 0.464 509 I N 0.581 121.183 120.570 0.053 0.000 2.439 509 I HA -0.145 4.028 4.170 0.006 0.000 0.251 509 I C 2.600 178.554 176.117 -0.271 0.000 1.139 509 I CA 0.369 61.669 61.300 -0.001 0.000 1.438 509 I CB -0.165 37.943 38.000 0.180 0.000 1.085 509 I HN -0.081 nan 8.210 nan 0.000 0.427 510 R N 1.801 122.092 120.500 -0.349 0.000 2.097 510 R HA -0.238 4.105 4.340 0.006 0.000 0.236 510 R C 2.384 178.541 176.300 -0.238 0.000 1.135 510 R CA 2.103 57.917 56.100 -0.476 0.000 0.934 510 R CB -0.398 29.802 30.300 -0.168 0.000 0.846 510 R HN 0.344 nan 8.270 nan 0.000 0.431 511 A N 0.909 123.659 122.820 -0.116 0.000 1.873 511 A HA -0.255 4.068 4.320 0.006 0.000 0.218 511 A C 2.057 179.593 177.584 -0.079 0.000 1.193 511 A CA 2.011 54.006 52.037 -0.070 0.000 0.629 511 A CB -0.724 18.254 19.000 -0.036 0.000 0.826 511 A HN 0.528 nan 8.150 nan 0.000 0.447 512 E N -0.586 119.569 120.200 -0.075 0.000 2.077 512 E HA -0.184 4.169 4.350 0.006 0.000 0.193 512 E C 2.233 178.784 176.600 -0.081 0.000 0.989 512 E CA 1.679 58.045 56.400 -0.056 0.000 0.800 512 E CB -0.157 29.529 29.700 -0.023 0.000 0.746 512 E HN 0.570 nan 8.360 nan 0.000 0.452 513 Q N -0.133 119.600 119.800 -0.112 0.000 2.187 513 Q HA -0.069 4.274 4.340 0.006 0.000 0.199 513 Q C 2.040 177.939 176.000 -0.168 0.000 0.957 513 Q CA 1.004 56.753 55.803 -0.091 0.000 0.857 513 Q CB -0.101 28.609 28.738 -0.046 0.000 0.929 513 Q HN 0.464 nan 8.270 nan 0.000 0.453 514 E N 0.979 121.091 120.200 -0.148 0.000 2.072 514 E HA -0.167 4.187 4.350 0.006 0.000 0.191 514 E C 2.091 178.616 176.600 -0.124 0.000 0.985 514 E CA 0.542 56.875 56.400 -0.112 0.000 0.801 514 E CB 0.104 29.779 29.700 -0.042 0.000 0.750 514 E HN 0.149 nan 8.360 nan 0.000 0.452 515 R N 0.559 120.995 120.500 -0.107 0.000 2.091 515 R HA -0.222 4.121 4.340 0.006 0.000 0.238 515 R C 2.128 178.323 176.300 -0.174 0.000 1.136 515 R CA 1.901 57.942 56.100 -0.099 0.000 0.959 515 R CB -0.065 30.193 30.300 -0.070 0.000 0.856 515 R HN 0.015 nan 8.270 nan 0.000 0.437 516 E N -0.619 119.413 120.200 -0.280 0.000 2.072 516 E HA -0.039 4.315 4.350 0.006 0.000 0.190 516 E C 1.757 177.914 176.600 -0.738 0.000 0.982 516 E CA 1.551 57.676 56.400 -0.457 0.000 0.803 516 E CB -0.491 28.916 29.700 -0.489 0.000 0.755 516 E HN 0.468 nan 8.360 nan 0.000 0.453 517 G N 0.488 108.792 108.800 -0.826 0.000 2.418 517 G HA2 -0.326 3.637 3.960 0.006 0.000 0.217 517 G HA3 -0.326 3.637 3.960 0.006 0.000 0.217 517 G C 1.559 176.315 174.900 -0.240 0.000 1.158 517 G CA 0.886 45.645 45.100 -0.569 0.000 0.771 517 G HN 0.412 nan 8.290 nan 0.000 0.545 518 E N 0.268 120.350 120.200 -0.196 0.000 2.077 518 E HA -0.155 4.198 4.350 0.006 0.000 0.193 518 E C 2.326 178.888 176.600 -0.065 0.000 0.989 518 E CA 1.194 57.525 56.400 -0.115 0.000 0.800 518 E CB -0.162 29.486 29.700 -0.088 0.000 0.746 518 E HN 0.459 nan 8.360 nan 0.000 0.452 519 K N 0.217 120.564 120.400 -0.089 0.000 2.032 519 K HA -0.156 4.167 4.320 0.006 0.000 0.209 519 K C 2.196 178.798 176.600 0.004 0.000 1.048 519 K CA 1.071 57.333 56.287 -0.040 0.000 0.927 519 K CB -0.028 32.437 32.500 -0.059 0.000 0.712 519 K HN 0.186 nan 8.250 nan 0.000 0.441 520 L N 1.158 122.372 121.223 -0.015 0.000 2.056 520 L HA -0.124 4.219 4.340 0.006 0.000 0.207 520 L C 2.307 179.255 176.870 0.131 0.000 1.078 520 L CA 1.372 56.260 54.840 0.079 0.000 0.749 520 L CB -0.627 41.522 42.059 0.149 0.000 0.901 520 L HN 0.317 nan 8.230 nan 0.000 0.433 521 I N -0.462 120.170 120.570 0.104 0.000 2.163 521 I HA -0.350 3.824 4.170 0.006 0.000 0.243 521 I C 2.743 179.047 176.117 0.312 0.000 1.085 521 I CA 1.275 62.685 61.300 0.184 0.000 1.347 521 I CB -0.275 37.792 38.000 0.111 0.000 1.044 521 I HN 0.254 nan 8.210 nan 0.000 0.408 522 R N 0.108 120.726 120.500 0.196 0.000 2.096 522 R HA -0.175 4.168 4.340 0.006 0.000 0.235 522 R C 2.298 178.723 176.300 0.210 0.000 1.127 522 R CA 1.202 57.422 56.100 0.200 0.000 0.968 522 R CB -0.510 29.842 30.300 0.088 0.000 0.861 522 R HN 0.247 nan 8.270 nan 0.000 0.440 523 L N 0.235 121.549 121.223 0.152 0.000 2.083 523 L HA -0.205 4.138 4.340 0.006 0.000 0.209 523 L C 2.196 179.134 176.870 0.113 0.000 1.083 523 L CA 1.983 56.892 54.840 0.115 0.000 0.752 523 L CB -0.588 41.527 42.059 0.092 0.000 0.899 523 L HN 0.166 nan 8.230 nan 0.000 0.433 524 H N -1.565 117.553 119.070 0.080 0.000 2.353 524 H HA -0.191 4.379 4.556 0.024 0.000 0.300 524 H C 1.862 177.144 175.328 -0.077 0.000 1.090 524 H CA 2.285 58.325 56.048 -0.013 0.000 1.327 524 H CB -0.256 29.467 29.762 -0.064 0.000 1.383 524 H HN 0.397 nan 8.280 nan 0.000 0.508 525 F N 0.384 120.392 119.950 0.097 0.000 2.186 525 F HA -0.169 4.365 4.527 0.011 0.000 0.299 525 F C 2.532 178.331 175.800 -0.001 0.000 1.090 525 F CA 1.007 59.040 58.000 0.056 0.000 1.307 525 F CB -0.105 38.949 39.000 0.091 0.000 1.019 525 F HN 0.242 nan 8.300 nan 0.000 0.489 526 Q N -0.329 119.563 119.800 0.153 0.000 2.170 526 Q HA -0.174 4.169 4.340 0.006 0.000 0.203 526 Q C 2.300 178.302 176.000 0.005 0.000 0.976 526 Q CA 1.285 57.134 55.803 0.077 0.000 0.858 526 Q CB -0.445 28.332 28.738 0.064 0.000 0.907 526 Q HN 0.492 nan 8.270 nan 0.000 0.433 527 M N 0.302 119.856 119.600 -0.077 0.000 2.175 527 M HA -0.131 4.352 4.480 0.006 0.000 0.264 527 M C 1.649 177.869 176.300 -0.133 0.000 1.063 527 M CA 1.067 56.288 55.300 -0.131 0.000 1.119 527 M CB -0.092 32.367 32.600 -0.234 0.000 1.377 527 M HN 0.024 nan 8.290 nan 0.000 0.415 528 E N 0.262 120.355 120.200 -0.179 0.000 2.208 528 E HA -0.109 4.244 4.350 0.006 0.000 0.193 528 E C 1.465 178.120 176.600 0.092 0.000 0.988 528 E CA 0.737 57.085 56.400 -0.087 0.000 0.828 528 E CB -0.243 29.356 29.700 -0.169 0.000 0.763 528 E HN 0.476 nan 8.360 nan 0.000 0.478 529 Q N 0.650 120.496 119.800 0.078 0.000 2.425 529 Q HA 0.041 4.384 4.340 0.006 0.000 0.213 529 Q C 0.732 176.755 176.000 0.038 0.000 0.950 529 Q CA 0.264 56.124 55.803 0.096 0.000 0.979 529 Q CB -0.865 27.920 28.738 0.078 0.000 0.997 529 Q HN 0.430 nan 8.270 nan 0.000 0.509 530 I N -3.322 117.260 120.570 0.019 0.000 2.447 530 I HA 0.368 4.542 4.170 0.006 0.000 0.287 530 I C -0.273 175.772 176.117 -0.120 0.000 1.023 530 I CA -1.180 60.095 61.300 -0.041 0.000 1.083 530 I CB 1.639 39.631 38.000 -0.013 0.000 1.245 530 I HN -0.395 nan 8.210 nan 0.000 0.434 531 V N 7.761 127.487 119.914 -0.313 0.000 2.493 531 V HA 0.058 4.181 4.120 0.006 0.000 0.292 531 V C 0.117 176.177 176.094 -0.056 0.000 1.016 531 V CA 0.954 62.912 62.300 -0.571 0.000 1.097 531 V CB -0.962 30.576 31.823 -0.475 0.000 0.947 531 V HN 0.890 nan 8.190 nan 0.000 0.479 574 M N 1.467 121.096 119.600 0.047 0.000 2.374 574 M HA 0.146 4.629 4.480 0.006 0.000 0.264 574 M C 1.437 177.761 176.300 0.041 0.000 1.067 574 M CA 1.621 56.945 55.300 0.041 0.000 1.103 574 M CB -0.308 32.295 32.600 0.007 0.000 1.402 574 M HN 0.614 nan 8.290 nan 0.000 0.444 575 E N -0.103 120.127 120.200 0.050 0.000 2.347 575 E HA -0.121 4.233 4.350 0.006 0.000 0.196 575 E C 1.520 178.219 176.600 0.165 0.000 1.008 575 E CA 0.729 57.183 56.400 0.090 0.000 0.852 575 E CB 0.035 29.770 29.700 0.058 0.000 0.783 575 E HN 0.651 nan 8.360 nan 0.000 0.505 576 E N -0.223 120.061 120.200 0.141 0.000 2.318 576 E HA 0.063 4.416 4.350 0.006 0.000 0.193 576 E C 1.985 178.703 176.600 0.197 0.000 0.998 576 E CA -0.077 56.416 56.400 0.156 0.000 0.859 576 E CB 0.317 30.087 29.700 0.117 0.000 0.812 576 E HN 0.196 nan 8.360 nan 0.000 0.492 577 I N 0.410 121.099 120.570 0.199 0.000 2.353 577 I HA -0.212 3.961 4.170 0.006 0.000 0.248 577 I C 2.063 178.321 176.117 0.235 0.000 1.119 577 I CA 0.603 62.055 61.300 0.254 0.000 1.417 577 I CB -0.038 38.125 38.000 0.272 0.000 1.078 577 I HN 0.119 nan 8.210 nan 0.000 0.421 578 F N 1.659 121.610 119.950 0.001 0.000 2.069 578 F HA -0.313 4.219 4.527 0.009 0.000 0.298 578 F C 2.572 178.399 175.800 0.045 0.000 1.113 578 F CA 1.947 59.917 58.000 -0.050 0.000 1.214 578 F CB -0.340 38.593 39.000 -0.113 0.000 0.978 578 F HN -0.009 nan 8.300 nan 0.000 0.474 579 Q N -0.968 118.914 119.800 0.137 0.000 2.119 579 Q HA -0.196 4.147 4.340 0.006 0.000 0.201 579 Q C 2.110 178.160 176.000 0.083 0.000 0.972 579 Q CA 1.907 57.749 55.803 0.066 0.000 0.847 579 Q CB -0.434 28.395 28.738 0.152 0.000 0.903 579 Q HN 0.691 nan 8.270 nan 0.000 0.433 580 H N -0.584 118.533 119.070 0.079 0.000 2.270 580 H HA -0.086 4.473 4.556 0.004 0.000 0.299 580 H C 1.617 177.027 175.328 0.138 0.000 1.077 580 H CA 2.003 58.127 56.048 0.126 0.000 1.294 580 H CB -0.210 29.653 29.762 0.167 0.000 1.371 580 H HN 0.230 nan 8.280 nan 0.000 0.491 581 L N -0.481 120.854 121.223 0.187 0.000 2.083 581 L HA -0.166 4.177 4.340 0.006 0.000 0.209 581 L C 2.244 179.150 176.870 0.060 0.000 1.083 581 L CA 0.818 55.744 54.840 0.143 0.000 0.752 581 L CB -0.243 41.897 42.059 0.136 0.000 0.899 581 L HN 0.445 nan 8.230 nan 0.000 0.433 582 M N -0.945 118.585 119.600 -0.117 0.000 2.319 582 M HA -0.046 4.437 4.480 0.006 0.000 0.265 582 M C 2.474 178.799 176.300 0.042 0.000 1.068 582 M CA 1.305 56.533 55.300 -0.120 0.000 1.118 582 M CB -1.221 31.130 32.600 -0.414 0.000 1.395 582 M HN 0.238 nan 8.290 nan 0.000 0.435 583 A N -0.268 122.559 122.820 0.011 0.000 1.858 583 A HA -0.229 4.094 4.320 0.006 0.000 0.216 583 A C 2.123 179.716 177.584 0.016 0.000 1.190 583 A CA 1.632 53.677 52.037 0.014 0.000 0.617 583 A CB -1.250 17.754 19.000 0.007 0.000 0.827 583 A HN 0.488 nan 8.150 nan 0.000 0.443 584 Y N 0.108 120.343 120.300 -0.108 0.000 2.114 584 Y HA -0.318 4.232 4.550 -0.000 0.000 0.282 584 Y C 2.232 178.129 175.900 -0.006 0.000 1.165 584 Y CA 2.292 60.330 58.100 -0.102 0.000 1.148 584 Y CB -1.159 37.234 38.460 -0.111 0.000 0.972 584 Y HN 0.613 nan 8.280 nan 0.000 0.504 585 H N -0.590 118.281 119.070 -0.332 0.000 2.319 585 H HA -0.215 4.346 4.556 0.008 0.000 0.299 585 H C 2.506 177.745 175.328 -0.149 0.000 1.092 585 H CA 1.704 57.566 56.048 -0.310 0.000 1.302 585 H CB -0.100 29.636 29.762 -0.042 0.000 1.373 585 H HN 0.547 nan 8.280 nan 0.000 0.497 586 Q N 0.336 120.195 119.800 0.098 0.000 2.084 586 Q HA -0.219 4.124 4.340 0.006 0.000 0.202 586 Q C 2.272 178.133 176.000 -0.231 0.000 0.978 586 Q CA 1.918 57.578 55.803 -0.238 0.000 0.844 586 Q CB 0.016 28.593 28.738 -0.268 0.000 0.898 586 Q HN 0.588 nan 8.270 nan 0.000 0.426 587 E N -0.617 119.469 120.200 -0.190 0.000 2.047 587 E HA -0.179 4.175 4.350 0.006 0.000 0.191 587 E C 1.839 178.311 176.600 -0.214 0.000 0.987 587 E CA 0.926 57.200 56.400 -0.211 0.000 0.799 587 E CB -0.134 29.418 29.700 -0.248 0.000 0.752 587 E HN 0.475 nan 8.360 nan 0.000 0.449 588 A N 0.320 122.992 122.820 -0.247 0.000 1.933 588 A HA -0.174 4.149 4.320 0.006 0.000 0.218 588 A C 2.312 179.787 177.584 -0.182 0.000 1.175 588 A CA 1.796 53.686 52.037 -0.245 0.000 0.628 588 A CB -0.454 18.300 19.000 -0.409 0.000 0.814 588 A HN 0.224 nan 8.150 nan 0.000 0.444 589 S N -0.164 115.447 115.700 -0.148 0.000 2.355 589 S HA -0.113 4.360 4.470 0.006 0.000 0.222 589 S C 2.039 176.544 174.600 -0.159 0.000 1.031 589 S CA 1.318 59.445 58.200 -0.122 0.000 0.993 589 S CB -0.177 62.951 63.200 -0.120 0.000 0.859 589 S HN 0.487 nan 8.310 nan 0.000 0.453 590 K N 1.587 121.876 120.400 -0.186 0.000 2.032 590 K HA 0.006 4.329 4.320 0.006 0.000 0.209 590 K C 2.178 178.694 176.600 -0.140 0.000 1.048 590 K CA 1.176 57.370 56.287 -0.156 0.000 0.927 590 K CB -0.436 31.970 32.500 -0.157 0.000 0.712 590 K HN 0.329 nan 8.250 nan 0.000 0.441 591 R N 0.323 120.703 120.500 -0.201 0.000 2.081 591 R HA 0.001 4.345 4.340 0.006 0.000 0.235 591 R C 2.527 178.662 176.300 -0.273 0.000 1.131 591 R CA 1.196 57.084 56.100 -0.352 0.000 0.960 591 R CB -0.401 29.673 30.300 -0.376 0.000 0.856 591 R HN 0.160 nan 8.270 nan 0.000 0.436 592 I N 0.005 120.493 120.570 -0.136 0.000 2.315 592 I HA -0.248 3.925 4.170 0.006 0.000 0.248 592 I C 2.545 178.787 176.117 0.208 0.000 1.117 592 I CA 0.999 62.282 61.300 -0.027 0.000 1.404 592 I CB -0.245 37.763 38.000 0.013 0.000 1.071 592 I HN 0.119 nan 8.210 nan 0.000 0.419 593 S N -0.504 115.251 115.700 0.093 0.000 2.399 593 S HA -0.187 4.286 4.470 0.006 0.000 0.231 593 S C 2.159 176.886 174.600 0.212 0.000 1.022 593 S CA 1.950 60.243 58.200 0.156 0.000 0.983 593 S CB -0.157 63.030 63.200 -0.021 0.000 0.803 593 S HN 0.485 nan 8.310 nan 0.000 0.480 594 S N -0.667 115.102 115.700 0.115 0.000 2.452 594 S HA 0.121 4.594 4.470 0.006 0.000 0.225 594 S C 1.626 176.281 174.600 0.091 0.000 1.057 594 S CA 0.158 58.425 58.200 0.111 0.000 0.949 594 S CB -0.510 62.788 63.200 0.164 0.000 0.836 594 S HN 0.768 nan 8.310 nan 0.000 0.518 595 H N 0.306 119.278 119.070 -0.164 0.000 2.470 595 H HA 0.089 4.645 4.556 -0.000 0.000 0.289 595 H C 1.759 176.920 175.328 -0.279 0.000 1.033 595 H CA 0.957 56.850 56.048 -0.258 0.000 1.331 595 H CB 0.176 29.694 29.762 -0.407 0.000 1.414 595 H HN 0.351 nan 8.280 nan 0.000 0.545 596 I N 1.064 121.557 120.570 -0.128 0.000 2.202 596 I HA -0.107 4.067 4.170 0.006 0.000 0.242 596 I C -0.662 175.249 176.117 -0.344 0.000 1.091 596 I CA 0.553 61.726 61.300 -0.211 0.000 1.368 596 I CB -2.104 35.754 38.000 -0.236 0.000 1.058 596 I HN 0.128 nan 8.210 nan 0.000 0.410 597 P HA -0.132 nan 4.420 nan 0.000 0.217 597 P C 2.144 179.087 177.300 -0.595 0.000 1.150 597 P CA 0.945 63.462 63.100 -0.972 0.000 0.832 597 P CB 0.004 30.872 31.700 -1.388 0.000 0.787 598 L N -0.653 120.361 121.223 -0.349 0.000 2.017 598 L HA -0.152 4.192 4.340 0.006 0.000 0.208 598 L C 2.175 178.989 176.870 -0.092 0.000 1.073 598 L CA 1.797 56.515 54.840 -0.204 0.000 0.745 598 L CB -1.220 40.704 42.059 -0.225 0.000 0.894 598 L HN -0.125 nan 8.230 nan 0.000 0.432 599 I N -0.914 119.614 120.570 -0.069 0.000 2.179 599 I HA -0.343 3.830 4.170 0.006 0.000 0.242 599 I C 2.414 178.671 176.117 0.232 0.000 1.088 599 I CA 1.684 63.056 61.300 0.119 0.000 1.357 599 I CB -0.278 37.794 38.000 0.121 0.000 1.051 599 I HN 0.229 nan 8.210 nan 0.000 0.409 600 I N 0.172 120.784 120.570 0.070 0.000 2.163 600 I HA -0.358 3.815 4.170 0.006 0.000 0.243 600 I C 2.715 178.929 176.117 0.162 0.000 1.085 600 I CA 1.608 62.973 61.300 0.107 0.000 1.347 600 I CB -0.383 37.635 38.000 0.031 0.000 1.044 600 I HN 0.347 nan 8.210 nan 0.000 0.408 601 Q N 0.502 120.368 119.800 0.110 0.000 2.084 601 Q HA -0.262 4.082 4.340 0.006 0.000 0.202 601 Q C 2.268 178.352 176.000 0.140 0.000 0.978 601 Q CA 1.880 57.768 55.803 0.141 0.000 0.844 601 Q CB -0.188 28.608 28.738 0.097 0.000 0.898 601 Q HN 0.474 nan 8.270 nan 0.000 0.426 602 F N -0.156 119.774 119.950 -0.032 0.000 2.134 602 F HA -0.170 4.365 4.527 0.012 0.000 0.299 602 F C 1.269 176.981 175.800 -0.147 0.000 1.097 602 F CA 1.377 59.292 58.000 -0.141 0.000 1.264 602 F CB -0.205 38.605 39.000 -0.318 0.000 1.001 602 F HN 0.081 nan 8.300 nan 0.000 0.479 603 F N -0.370 119.587 119.950 0.013 0.000 2.179 603 F HA -0.054 4.473 4.527 -0.000 0.000 0.292 603 F C 2.003 177.788 175.800 -0.026 0.000 1.089 603 F CA 0.978 58.928 58.000 -0.083 0.000 1.295 603 F CB -0.420 38.616 39.000 0.060 0.000 1.041 603 F HN -0.079 nan 8.300 nan 0.000 0.487 604 M N -1.341 118.402 119.600 0.238 0.000 2.371 604 M HA 0.218 4.701 4.480 0.006 0.000 0.246 604 M C 1.124 177.587 176.300 0.273 0.000 1.103 604 M CA 0.551 55.999 55.300 0.245 0.000 1.010 604 M CB -0.119 32.580 32.600 0.164 0.000 1.457 604 M HN 0.230 nan 8.290 nan 0.000 0.486 605 L N -0.275 121.062 121.223 0.190 0.000 2.738 605 L HA 0.237 4.581 4.340 0.006 0.000 0.175 605 L C 2.080 179.049 176.870 0.165 0.000 1.125 605 L CA 1.023 55.969 54.840 0.176 0.000 0.857 605 L CB -0.457 41.690 42.059 0.145 0.000 1.300 605 L HN -0.067 nan 8.230 nan 0.000 0.499 606 Q N -0.059 119.783 119.800 0.071 0.000 2.002 606 Q HA -0.131 4.212 4.340 0.006 0.000 0.204 606 Q C 2.088 178.040 176.000 -0.081 0.000 0.988 606 Q CA 2.664 58.461 55.803 -0.009 0.000 0.843 606 Q CB -1.060 27.648 28.738 -0.049 0.000 0.908 606 Q HN 0.519 nan 8.270 nan 0.000 0.420 607 T N 0.911 115.317 114.554 -0.247 0.000 2.737 607 T HA -0.135 4.218 4.350 0.006 0.000 0.265 607 T C 1.574 176.316 174.700 0.070 0.000 1.038 607 T CA 1.147 63.111 62.100 -0.226 0.000 1.144 607 T CB -0.506 68.087 68.868 -0.459 0.000 0.866 607 T HN 0.219 nan 8.240 nan 0.000 0.434 608 Y N 2.403 122.719 120.300 0.026 0.000 2.069 608 Y HA -0.176 4.378 4.550 0.006 0.000 0.278 608 Y C 2.585 178.602 175.900 0.196 0.000 1.175 608 Y CA 1.213 59.410 58.100 0.162 0.000 1.134 608 Y CB -1.179 37.419 38.460 0.230 0.000 0.965 608 Y HN 0.207 nan 8.280 nan 0.000 0.498 609 G N -0.652 108.302 108.800 0.256 0.000 2.421 609 G HA2 -0.275 3.689 3.960 0.006 0.000 0.216 609 G HA3 -0.275 3.689 3.960 0.006 0.000 0.216 609 G C 1.574 176.442 174.900 -0.053 0.000 1.171 609 G CA 0.892 45.977 45.100 -0.026 0.000 0.775 609 G HN 0.517 nan 8.290 nan 0.000 0.543 610 Q N -0.499 119.305 119.800 0.007 0.000 2.079 610 Q HA -0.092 4.251 4.340 0.006 0.000 0.200 610 Q C 2.879 178.894 176.000 0.025 0.000 0.974 610 Q CA 1.150 56.951 55.803 -0.003 0.000 0.840 610 Q CB -0.104 28.625 28.738 -0.014 0.000 0.898 610 Q HN 0.379 nan 8.270 nan 0.000 0.430 611 Q N 0.320 120.160 119.800 0.068 0.000 2.119 611 Q HA -0.144 4.199 4.340 0.006 0.000 0.201 611 Q C 2.191 178.250 176.000 0.098 0.000 0.972 611 Q CA 0.836 56.693 55.803 0.090 0.000 0.847 611 Q CB -0.369 28.442 28.738 0.122 0.000 0.903 611 Q HN 0.278 nan 8.270 nan 0.000 0.433 612 L N 1.304 122.593 121.223 0.111 0.000 2.017 612 L HA -0.213 4.130 4.340 0.006 0.000 0.208 612 L C 2.221 179.137 176.870 0.076 0.000 1.073 612 L CA 1.880 56.777 54.840 0.095 0.000 0.745 612 L CB -0.671 41.378 42.059 -0.016 0.000 0.894 612 L HN 0.171 nan 8.230 nan 0.000 0.432 613 Q N -0.591 119.227 119.800 0.030 0.000 2.096 613 Q HA -0.258 4.085 4.340 0.006 0.000 0.204 613 Q C 2.209 178.238 176.000 0.048 0.000 0.982 613 Q CA 2.177 58.009 55.803 0.048 0.000 0.850 613 Q CB -0.165 28.570 28.738 -0.004 0.000 0.901 613 Q HN 0.524 nan 8.270 nan 0.000 0.422 614 K N 0.182 120.605 120.400 0.038 0.000 2.097 614 K HA -0.105 4.218 4.320 0.006 0.000 0.206 614 K C 2.082 178.703 176.600 0.036 0.000 1.049 614 K CA 1.109 57.417 56.287 0.034 0.000 0.933 614 K CB -0.167 32.353 32.500 0.034 0.000 0.717 614 K HN 0.151 nan 8.250 nan 0.000 0.442 615 A N 1.120 123.967 122.820 0.045 0.000 1.972 615 A HA -0.150 4.173 4.320 0.006 0.000 0.219 615 A C 2.072 179.665 177.584 0.015 0.000 1.169 615 A CA 1.330 53.389 52.037 0.037 0.000 0.635 615 A CB -0.309 18.724 19.000 0.054 0.000 0.810 615 A HN 0.122 nan 8.150 nan 0.000 0.446 616 M N -0.493 119.116 119.600 0.015 0.000 2.156 616 M HA 0.025 4.509 4.480 0.006 0.000 0.264 616 M C 2.099 178.390 176.300 -0.016 0.000 1.067 616 M CA 1.100 56.384 55.300 -0.027 0.000 1.131 616 M CB -1.369 31.219 32.600 -0.020 0.000 1.368 616 M HN 0.382 nan 8.290 nan 0.000 0.416 617 L N 0.050 121.279 121.223 0.010 0.000 2.131 617 L HA -0.234 4.110 4.340 0.006 0.000 0.210 617 L C 2.640 179.521 176.870 0.018 0.000 1.092 617 L CA 1.194 56.041 54.840 0.012 0.000 0.759 617 L CB -0.760 41.311 42.059 0.020 0.000 0.903 617 L HN 0.453 nan 8.230 nan 0.000 0.435 618 Q N 0.844 120.656 119.800 0.019 0.000 2.234 618 Q HA -0.215 4.128 4.340 0.006 0.000 0.206 618 Q C 2.194 178.215 176.000 0.035 0.000 0.980 618 Q CA 1.349 57.168 55.803 0.026 0.000 0.869 618 Q CB -0.130 28.621 28.738 0.021 0.000 0.912 618 Q HN 0.576 nan 8.270 nan 0.000 0.436 619 L N 0.512 121.749 121.223 0.023 0.000 2.353 619 L HA -0.162 4.181 4.340 0.006 0.000 0.220 619 L C 2.016 178.961 176.870 0.126 0.000 1.133 619 L CA 0.514 55.381 54.840 0.046 0.000 0.798 619 L CB -0.290 41.762 42.059 -0.012 0.000 0.922 619 L HN 0.318 nan 8.230 nan 0.000 0.445 620 L N -0.596 120.690 121.223 0.105 0.000 2.552 620 L HA -0.120 4.223 4.340 0.006 0.000 0.227 620 L C 2.546 179.578 176.870 0.270 0.000 1.146 620 L CA 0.392 55.352 54.840 0.200 0.000 0.858 620 L CB -0.361 41.747 42.059 0.082 0.000 0.969 620 L HN 0.367 nan 8.230 nan 0.000 0.451 621 Q N 0.557 120.445 119.800 0.146 0.000 2.050 621 Q HA -0.199 4.144 4.340 0.006 0.000 0.202 621 Q C 0.568 176.583 176.000 0.026 0.000 0.980 621 Q CA 1.412 57.261 55.803 0.077 0.000 0.840 621 Q CB 0.217 28.977 28.738 0.037 0.000 0.898 621 Q HN 0.240 nan 8.270 nan 0.000 0.424 622 D N 0.451 120.857 120.400 0.011 0.000 2.456 622 D HA 0.078 4.721 4.640 0.006 0.000 0.219 622 D C 0.316 176.387 176.300 -0.381 0.000 1.126 622 D CA -0.046 53.883 54.000 -0.118 0.000 0.890 622 D CB 0.825 41.578 40.800 -0.078 0.000 1.025 622 D HN 0.184 nan 8.370 nan 0.000 0.511 623 K N 2.345 122.377 120.400 -0.613 0.000 2.107 623 K HA -0.201 4.122 4.320 0.006 0.000 0.211 623 K C 0.536 176.712 176.600 -0.708 0.000 1.049 623 K CA 1.493 57.136 56.287 -1.073 0.000 0.927 623 K CB 0.275 32.475 32.500 -0.501 0.000 0.714 623 K HN 0.379 nan 8.250 nan 0.000 0.452 624 D N -0.669 119.524 120.400 -0.346 0.000 2.348 624 D HA -0.059 4.584 4.640 0.006 0.000 0.216 624 D C 1.153 177.399 176.300 -0.090 0.000 0.970 624 D CA 0.936 54.830 54.000 -0.177 0.000 0.889 624 D CB 0.174 40.898 40.800 -0.127 0.000 0.912 624 D HN 0.258 nan 8.370 nan 0.000 0.524 625 T N 0.060 114.565 114.554 -0.081 0.000 3.065 625 T HA -0.029 4.325 4.350 0.006 0.000 0.252 625 T C 1.437 176.312 174.700 0.291 0.000 1.099 625 T CA -0.113 62.038 62.100 0.085 0.000 1.063 625 T CB 0.047 68.945 68.868 0.049 0.000 0.948 625 T HN 0.077 nan 8.240 nan 0.000 0.506 626 Y N 2.062 122.412 120.300 0.082 0.000 2.165 626 Y HA -0.099 4.454 4.550 0.005 0.000 0.286 626 Y C 2.876 178.838 175.900 0.102 0.000 1.155 626 Y CA 0.012 58.156 58.100 0.074 0.000 1.164 626 Y CB -1.173 37.312 38.460 0.041 0.000 0.978 626 Y HN 0.181 nan 8.280 nan 0.000 0.513 627 S N -1.054 114.814 115.700 0.279 0.000 2.368 627 S HA -0.222 4.251 4.470 0.006 0.000 0.225 627 S C 1.764 176.501 174.600 0.228 0.000 1.030 627 S CA 1.144 59.469 58.200 0.208 0.000 0.999 627 S CB -0.621 62.673 63.200 0.157 0.000 0.844 627 S HN 0.677 nan 8.310 nan 0.000 0.459 628 W N 2.244 123.588 121.300 0.074 0.000 2.358 628 W HA -0.057 4.606 4.660 0.005 0.000 0.303 628 W C 1.627 178.181 176.519 0.058 0.000 1.208 628 W CA 1.068 58.448 57.345 0.059 0.000 1.274 628 W CB -0.438 29.041 29.460 0.032 0.000 1.138 628 W HN 0.195 nan 8.180 nan 0.000 0.515 629 L N 0.162 121.516 121.223 0.220 0.000 2.079 629 L HA -0.221 4.122 4.340 0.006 0.000 0.210 629 L C 2.151 178.973 176.870 -0.080 0.000 1.081 629 L CA 1.103 55.926 54.840 -0.027 0.000 0.752 629 L CB -0.807 41.277 42.059 0.042 0.000 0.896 629 L HN 0.025 nan 8.230 nan 0.000 0.433 630 L N -0.432 120.817 121.223 0.044 0.000 2.591 630 L HA 0.020 4.363 4.340 0.006 0.000 0.228 630 L C 1.066 178.126 176.870 0.316 0.000 1.133 630 L CA -0.073 54.860 54.840 0.155 0.000 0.880 630 L CB -0.273 41.883 42.059 0.161 0.000 1.033 630 L HN 0.107 nan 8.230 nan 0.000 0.450 631 K N 2.478 122.957 120.400 0.132 0.000 2.453 631 K HA -0.083 4.240 4.320 0.006 0.000 0.280 631 K C 0.706 177.373 176.600 0.111 0.000 1.045 631 K CA 0.364 56.696 56.287 0.075 0.000 1.059 631 K CB 0.404 32.858 32.500 -0.077 0.000 0.901 631 K HN 0.303 nan 8.250 nan 0.000 0.475 632 E N 4.776 125.004 120.200 0.046 0.000 2.887 632 E HA 0.092 4.446 4.350 0.006 0.000 0.206 632 E C -0.589 175.942 176.600 -0.115 0.000 0.983 632 E CA -0.527 55.799 56.400 -0.124 0.000 1.141 632 E CB 0.482 30.056 29.700 -0.209 0.000 1.061 632 E HN 0.418 nan 8.360 nan 0.000 0.468 633 R N 0.000 120.465 120.500 -0.059 0.000 2.786 633 R HA 0.000 4.343 4.340 0.006 0.000 0.208 633 R CA 0.000 56.066 56.100 -0.057 0.000 0.921 633 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 633 R HN 0.000 nan 8.270 nan 0.000 0.535