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 3ki7_1_A DATA FIRST_RESID 426 DATA SEQUENCE MAVITPQGVT NWTYQELEAT HQALTREGYV FVGYHGTNHV AAQTIVNRIA DATA SEQUENCE PVXXXXXXXX XEKWGGLYVA THAEVAHGYA RIKEGTGEYG LPTRAERDAR DATA SEQUENCE GVMLRVYIPR ASLERFYRTN TPLENAEEHI TQVIGHSLPL RNEAFTGPES DATA SEQUENCE AGGEDETVIG WDMAIHAVAI PSTIPGNAYE ELAIDEEAVA KEQSISTKPP DATA SEQUENCE YKERKDEL 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 426 M HA 0.000 nan 4.480 nan 0.000 0.227 426 M C 0.000 176.246 176.300 -0.090 0.000 1.140 426 M CA 0.000 55.360 55.300 0.100 0.000 0.988 426 M CB 0.000 32.748 32.600 0.247 0.000 1.302 427 A N 0.843 123.577 122.820 -0.144 0.000 2.739 427 A HA -0.076 4.270 4.320 0.043 0.000 0.296 427 A C -0.535 176.870 177.584 -0.299 0.000 1.488 427 A CA 0.598 52.279 52.037 -0.593 0.000 0.746 427 A CB -2.272 15.872 19.000 -1.427 0.000 1.047 427 A HN 0.660 nan 8.150 nan 0.000 0.477 428 V N 1.288 121.133 119.914 -0.115 0.000 2.415 428 V HA 0.212 4.358 4.120 0.043 0.000 0.267 428 V C 0.886 176.953 176.094 -0.044 0.000 1.042 428 V CA 0.416 62.678 62.300 -0.064 0.000 1.000 428 V CB 0.644 32.457 31.823 -0.017 0.000 1.015 428 V HN 0.450 nan 8.190 nan 0.000 0.478 429 I N 5.979 126.524 120.570 -0.041 0.000 2.396 429 I HA 0.289 4.484 4.170 0.043 0.000 0.289 429 I C 0.872 177.006 176.117 0.028 0.000 1.056 429 I CA 0.354 61.655 61.300 0.002 0.000 1.365 429 I CB 1.093 39.105 38.000 0.019 0.000 1.407 429 I HN 0.782 nan 8.210 nan 0.000 0.509 430 T N 2.859 117.424 114.554 0.019 0.000 2.927 430 T HA 0.461 4.836 4.350 0.043 0.000 0.286 430 T C -2.157 172.482 174.700 -0.101 0.000 1.040 430 T CA -1.954 60.139 62.100 -0.011 0.000 1.010 430 T CB 1.873 70.728 68.868 -0.022 0.000 1.177 430 T HN 0.199 nan 8.240 nan 0.000 0.546 431 P HA 0.059 nan 4.420 nan 0.000 0.225 431 P C 0.309 177.392 177.300 -0.362 0.000 1.148 431 P CA 0.915 63.581 63.100 -0.722 0.000 0.779 431 P CB 0.099 31.467 31.700 -0.554 0.000 0.780 432 Q N -0.400 119.303 119.800 -0.162 0.000 2.719 432 Q HA 0.504 4.870 4.340 0.043 0.000 0.376 432 Q C -0.138 175.848 176.000 -0.024 0.000 0.856 432 Q CA -0.437 55.320 55.803 -0.076 0.000 1.038 432 Q CB 1.051 29.755 28.738 -0.057 0.000 1.418 432 Q HN 0.077 nan 8.270 nan 0.000 0.395 433 G N -0.458 108.338 108.800 -0.006 0.000 2.484 433 G HA2 -0.100 3.885 3.960 0.043 0.000 0.685 433 G HA3 -0.100 3.885 3.960 0.043 0.000 0.685 433 G C -1.231 173.696 174.900 0.044 0.000 1.294 433 G CA -1.113 44.008 45.100 0.035 0.000 0.879 433 G HN 0.085 nan 8.290 nan 0.000 0.646 434 V N 1.876 121.836 119.914 0.077 0.000 2.350 434 V HA 0.699 4.844 4.120 0.043 0.000 0.276 434 V C 1.092 177.254 176.094 0.113 0.000 1.028 434 V CA 0.316 62.660 62.300 0.073 0.000 0.860 434 V CB 0.884 32.756 31.823 0.080 0.000 0.990 434 V HN 1.349 nan 8.190 nan 0.000 0.453 435 T N 1.132 115.734 114.554 0.081 0.000 2.944 435 T HA 0.457 4.833 4.350 0.043 0.000 0.284 435 T C 0.238 175.022 174.700 0.141 0.000 1.010 435 T CA -0.538 61.623 62.100 0.102 0.000 1.025 435 T CB 0.690 69.595 68.868 0.062 0.000 1.079 435 T HN 0.722 nan 8.240 nan 0.000 0.516 436 N N -0.076 118.714 118.700 0.150 0.000 2.738 436 N HA -0.143 4.622 4.740 0.043 0.000 0.249 436 N C -1.276 174.439 175.510 0.341 0.000 1.047 436 N CA 0.820 53.975 53.050 0.176 0.000 0.707 436 N CB -1.342 37.219 38.487 0.123 0.000 0.937 436 N HN 0.756 nan 8.380 nan 0.000 0.545 437 W N 1.489 122.805 121.300 0.025 0.000 2.362 437 W HA 0.232 4.917 4.660 0.042 0.000 0.286 437 W C -0.233 176.308 176.519 0.037 0.000 1.036 437 W CA -0.473 56.888 57.345 0.028 0.000 1.236 437 W CB 0.672 30.156 29.460 0.039 0.000 1.142 437 W HN 0.136 nan 8.180 nan 0.000 0.317 438 T N -0.219 114.242 114.554 -0.155 0.000 2.881 438 T HA 0.124 4.500 4.350 0.043 0.000 0.278 438 T C 0.596 175.059 174.700 -0.395 0.000 0.982 438 T CA -0.167 61.823 62.100 -0.182 0.000 0.989 438 T CB 1.656 70.467 68.868 -0.095 0.000 1.058 438 T HN 0.379 nan 8.240 nan 0.000 0.529 439 Y N 1.344 121.476 120.300 -0.279 0.000 2.165 439 Y HA -0.148 4.427 4.550 0.042 0.000 0.286 439 Y C 2.633 178.366 175.900 -0.279 0.000 1.155 439 Y CA 1.869 59.802 58.100 -0.277 0.000 1.164 439 Y CB -0.583 37.780 38.460 -0.162 0.000 0.978 439 Y HN 0.721 nan 8.280 nan 0.000 0.513 440 Q N 0.369 119.977 119.800 -0.320 0.000 2.124 440 Q HA -0.189 4.177 4.340 0.043 0.000 0.202 440 Q C 2.119 177.876 176.000 -0.405 0.000 0.977 440 Q CA 2.195 57.807 55.803 -0.319 0.000 0.850 440 Q CB -0.192 28.475 28.738 -0.119 0.000 0.901 440 Q HN 0.607 nan 8.270 nan 0.000 0.429 441 E N -0.012 119.925 120.200 -0.439 0.000 2.072 441 E HA -0.174 4.202 4.350 0.043 0.000 0.191 441 E C 1.837 178.006 176.600 -0.719 0.000 0.985 441 E CA 0.856 56.987 56.400 -0.447 0.000 0.801 441 E CB -0.150 29.347 29.700 -0.338 0.000 0.750 441 E HN 0.199 nan 8.360 nan 0.000 0.452 442 L N 1.669 122.183 121.223 -1.182 0.000 2.012 442 L HA -0.219 4.147 4.340 0.043 0.000 0.210 442 L C 2.217 178.802 176.870 -0.475 0.000 1.073 442 L CA 1.998 56.282 54.840 -0.926 0.000 0.748 442 L CB -0.388 41.166 42.059 -0.841 0.000 0.891 442 L HN 0.077 nan 8.230 nan 0.000 0.431 443 E N -0.602 119.189 120.200 -0.682 0.000 2.077 443 E HA -0.243 4.133 4.350 0.043 0.000 0.193 443 E C 2.074 178.575 176.600 -0.166 0.000 0.989 443 E CA 1.199 57.327 56.400 -0.453 0.000 0.800 443 E CB -0.217 29.123 29.700 -0.601 0.000 0.746 443 E HN 0.647 nan 8.360 nan 0.000 0.452 444 A N 0.143 122.855 122.820 -0.181 0.000 1.933 444 A HA -0.150 4.196 4.320 0.043 0.000 0.218 444 A C 2.329 179.892 177.584 -0.034 0.000 1.175 444 A CA 1.897 53.885 52.037 -0.081 0.000 0.628 444 A CB -0.772 18.182 19.000 -0.077 0.000 0.814 444 A HN 0.326 nan 8.150 nan 0.000 0.444 445 T N -1.353 113.191 114.554 -0.018 0.000 2.777 445 T HA -0.138 4.237 4.350 0.043 0.000 0.266 445 T C 1.861 176.562 174.700 0.001 0.000 1.040 445 T CA 1.767 63.892 62.100 0.042 0.000 1.141 445 T CB -0.432 68.564 68.868 0.215 0.000 0.868 445 T HN 0.798 nan 8.240 nan 0.000 0.444 446 H N 1.368 120.406 119.070 -0.053 0.000 2.319 446 H HA -0.057 4.524 4.556 0.041 0.000 0.299 446 H C 2.378 177.700 175.328 -0.009 0.000 1.092 446 H CA 1.812 57.849 56.048 -0.018 0.000 1.302 446 H CB -0.174 29.607 29.762 0.032 0.000 1.373 446 H HN 0.364 nan 8.280 nan 0.000 0.497 447 Q N -0.356 119.436 119.800 -0.013 0.000 2.135 447 Q HA -0.136 4.230 4.340 0.043 0.000 0.204 447 Q C 2.542 178.494 176.000 -0.081 0.000 0.981 447 Q CA 1.293 57.066 55.803 -0.050 0.000 0.856 447 Q CB -0.142 28.600 28.738 0.007 0.000 0.902 447 Q HN 0.635 nan 8.270 nan 0.000 0.425 448 A N 0.678 123.457 122.820 -0.068 0.000 1.902 448 A HA -0.152 4.194 4.320 0.043 0.000 0.217 448 A C 2.046 179.584 177.584 -0.076 0.000 1.181 448 A CA 1.012 53.015 52.037 -0.057 0.000 0.623 448 A CB -0.633 18.343 19.000 -0.041 0.000 0.818 448 A HN 0.297 nan 8.150 nan 0.000 0.443 449 L N -0.611 120.518 121.223 -0.157 0.000 2.042 449 L HA -0.190 4.176 4.340 0.043 0.000 0.210 449 L C 2.819 179.666 176.870 -0.038 0.000 1.076 449 L CA 1.815 56.558 54.840 -0.163 0.000 0.749 449 L CB -0.793 40.966 42.059 -0.499 0.000 0.893 449 L HN 0.367 nan 8.230 nan 0.000 0.432 450 T N -1.046 113.431 114.554 -0.130 0.000 2.684 450 T HA -0.267 4.109 4.350 0.043 0.000 0.267 450 T C 1.987 176.669 174.700 -0.030 0.000 1.036 450 T CA 1.514 63.572 62.100 -0.071 0.000 1.148 450 T CB -0.247 68.556 68.868 -0.109 0.000 0.863 450 T HN 0.267 nan 8.240 nan 0.000 0.436 451 R N 1.101 121.582 120.500 -0.032 0.000 2.120 451 R HA -0.082 4.283 4.340 0.043 0.000 0.234 451 R C 1.934 178.230 176.300 -0.006 0.000 1.123 451 R CA 1.413 57.502 56.100 -0.018 0.000 0.975 451 R CB -0.082 30.208 30.300 -0.017 0.000 0.866 451 R HN 0.482 nan 8.270 nan 0.000 0.446 452 E N -1.202 119.015 120.200 0.027 0.000 2.511 452 E HA 0.045 4.421 4.350 0.043 0.000 0.196 452 E C 0.590 177.182 176.600 -0.014 0.000 1.066 452 E CA 0.469 56.910 56.400 0.068 0.000 0.871 452 E CB 0.446 30.259 29.700 0.190 0.000 0.863 452 E HN 0.624 nan 8.360 nan 0.000 0.520 453 G N 0.538 109.309 108.800 -0.050 0.000 2.130 453 G HA2 -0.264 3.722 3.960 0.043 0.000 0.216 453 G HA3 -0.264 3.722 3.960 0.043 0.000 0.216 453 G C -0.491 174.242 174.900 -0.279 0.000 0.999 453 G CA -0.332 44.664 45.100 -0.172 0.000 0.686 453 G HN 0.192 nan 8.290 nan 0.000 0.515 454 Y N -1.099 119.187 120.300 -0.024 0.000 2.457 454 Y HA 0.663 5.237 4.550 0.039 0.000 0.333 454 Y C 0.490 176.446 175.900 0.093 0.000 1.119 454 Y CA -1.051 57.069 58.100 0.033 0.000 1.143 454 Y CB 2.301 40.783 38.460 0.037 0.000 1.230 454 Y HN 0.113 nan 8.280 nan 0.000 0.469 455 V N 3.276 123.356 119.914 0.276 0.000 2.588 455 V HA 0.218 4.363 4.120 0.043 0.000 0.304 455 V C -0.785 175.353 176.094 0.073 0.000 1.042 455 V CA -1.222 61.167 62.300 0.149 0.000 0.877 455 V CB 1.661 33.449 31.823 -0.057 0.000 0.996 455 V HN 0.599 nan 8.190 nan 0.000 0.425 456 F N 5.474 125.301 119.950 -0.206 0.000 2.538 456 F HA 0.349 4.907 4.527 0.052 0.000 0.371 456 F C 0.994 176.563 175.800 -0.385 0.000 1.087 456 F CA 0.434 58.047 58.000 -0.645 0.000 1.250 456 F CB 1.315 39.996 39.000 -0.532 0.000 1.110 456 F HN 0.351 nan 8.300 nan 0.000 0.570 457 V N 2.654 121.916 119.914 -1.087 0.000 3.604 457 V HA 0.740 4.886 4.120 0.043 0.000 0.277 457 V C 0.558 176.148 176.094 -0.840 0.000 1.399 457 V CA 0.520 62.360 62.300 -0.765 0.000 1.034 457 V CB -0.197 31.368 31.823 -0.430 0.000 0.824 457 V HN 1.245 nan 8.190 nan 0.000 0.439 458 G N -0.988 106.888 108.800 -1.539 0.000 2.336 458 G HA2 0.367 4.352 3.960 0.043 0.000 0.300 458 G HA3 0.367 4.352 3.960 0.043 0.000 0.300 458 G C -1.944 172.679 174.900 -0.461 0.000 1.375 458 G CA -0.763 43.843 45.100 -0.824 0.000 0.885 458 G HN 0.103 nan 8.290 nan 0.000 0.599 459 Y N 0.068 120.437 120.300 0.115 0.000 2.310 459 Y HA 0.626 5.201 4.550 0.040 0.000 0.326 459 Y C 0.554 176.589 175.900 0.225 0.000 1.151 459 Y CA 0.033 58.277 58.100 0.240 0.000 1.195 459 Y CB 1.759 40.375 38.460 0.261 0.000 1.210 459 Y HN 0.740 nan 8.280 nan 0.000 0.483 460 H N 1.066 120.327 119.070 0.317 0.000 2.646 460 H HA 0.578 5.155 4.556 0.036 0.000 0.328 460 H C -0.325 175.143 175.328 0.233 0.000 0.998 460 H CA -0.685 55.500 56.048 0.228 0.000 1.225 460 H CB 0.927 30.788 29.762 0.165 0.000 1.457 460 H HN 0.841 nan 8.280 nan 0.000 0.505 461 G N 3.131 111.856 108.800 -0.125 0.000 2.348 461 G HA2 0.491 4.476 3.960 0.043 0.000 0.312 461 G HA3 0.491 4.476 3.960 0.043 0.000 0.312 461 G C -0.748 174.060 174.900 -0.154 0.000 1.126 461 G CA -0.174 44.905 45.100 -0.035 0.000 0.865 461 G HN 0.688 nan 8.290 nan 0.000 0.474 462 T N -0.321 114.244 114.554 0.018 0.000 2.665 462 T HA 0.424 4.800 4.350 0.043 0.000 0.303 462 T C -0.337 174.418 174.700 0.091 0.000 1.334 462 T CA -0.638 61.498 62.100 0.060 0.000 1.011 462 T CB 0.875 69.841 68.868 0.163 0.000 1.573 462 T HN 0.851 nan 8.240 nan 0.000 0.492 463 N N 0.510 119.262 118.700 0.086 0.000 2.381 463 N HA 0.178 4.944 4.740 0.043 0.000 0.254 463 N C 1.364 176.920 175.510 0.076 0.000 1.264 463 N CA 0.244 53.345 53.050 0.086 0.000 0.942 463 N CB 0.161 38.673 38.487 0.042 0.000 1.190 463 N HN 0.828 nan 8.380 nan 0.000 0.495 464 H N -0.733 118.369 119.070 0.053 0.000 2.457 464 H HA -0.035 4.547 4.556 0.044 0.000 0.294 464 H C 1.068 176.422 175.328 0.042 0.000 1.064 464 H CA 1.230 57.306 56.048 0.047 0.000 1.330 464 H CB -0.482 29.301 29.762 0.035 0.000 1.395 464 H HN 0.333 nan 8.280 nan 0.000 0.541 465 V N 1.791 121.421 119.914 -0.473 0.000 2.302 465 V HA -0.101 4.044 4.120 0.043 0.000 0.243 465 V C 3.226 179.265 176.094 -0.093 0.000 1.036 465 V CA 1.522 63.649 62.300 -0.289 0.000 1.020 465 V CB -1.124 30.502 31.823 -0.329 0.000 0.657 465 V HN 0.606 nan 8.190 nan 0.000 0.453 466 A N 0.226 123.014 122.820 -0.054 0.000 1.940 466 A HA -0.157 4.188 4.320 0.043 0.000 0.219 466 A C 2.397 180.019 177.584 0.063 0.000 1.176 466 A CA 2.207 54.259 52.037 0.026 0.000 0.631 466 A CB -0.783 18.261 19.000 0.073 0.000 0.814 466 A HN 0.582 nan 8.150 nan 0.000 0.446 467 A N -0.946 121.919 122.820 0.077 0.000 1.902 467 A HA -0.205 4.141 4.320 0.043 0.000 0.217 467 A C 2.151 179.772 177.584 0.062 0.000 1.181 467 A CA 2.126 54.226 52.037 0.105 0.000 0.623 467 A CB -0.519 18.556 19.000 0.125 0.000 0.818 467 A HN 0.546 nan 8.150 nan 0.000 0.443 468 Q N -0.307 119.516 119.800 0.038 0.000 2.084 468 Q HA -0.118 4.248 4.340 0.043 0.000 0.202 468 Q C 2.013 178.018 176.000 0.008 0.000 0.978 468 Q CA 2.535 58.348 55.803 0.016 0.000 0.844 468 Q CB -0.895 27.852 28.738 0.015 0.000 0.898 468 Q HN 0.585 nan 8.270 nan 0.000 0.426 469 T N 0.675 115.234 114.554 0.009 0.000 2.684 469 T HA -0.139 4.236 4.350 0.043 0.000 0.267 469 T C 1.744 176.451 174.700 0.012 0.000 1.036 469 T CA 1.615 63.718 62.100 0.004 0.000 1.148 469 T CB -0.297 68.573 68.868 0.003 0.000 0.863 469 T HN 0.280 nan 8.240 nan 0.000 0.436 470 I N 0.666 121.253 120.570 0.028 0.000 2.226 470 I HA -0.142 4.053 4.170 0.043 0.000 0.245 470 I C 2.473 178.602 176.117 0.020 0.000 1.100 470 I CA 0.864 62.181 61.300 0.029 0.000 1.374 470 I CB -0.417 37.601 38.000 0.029 0.000 1.057 470 I HN 0.083 nan 8.210 nan 0.000 0.413 471 V N 1.295 121.219 119.914 0.016 0.000 2.407 471 V HA -0.273 3.873 4.120 0.043 0.000 0.248 471 V C 2.159 178.241 176.094 -0.020 0.000 1.055 471 V CA 1.854 64.150 62.300 -0.006 0.000 1.049 471 V CB -0.848 30.960 31.823 -0.026 0.000 0.662 471 V HN 0.455 nan 8.190 nan 0.000 0.455 472 N N 0.044 118.735 118.700 -0.015 0.000 2.058 472 N HA -0.078 4.688 4.740 0.043 0.000 0.191 472 N C 1.107 176.608 175.510 -0.014 0.000 1.037 472 N CA 1.160 54.199 53.050 -0.018 0.000 0.848 472 N CB -0.067 38.411 38.487 -0.015 0.000 1.021 472 N HN 0.498 nan 8.380 nan 0.000 0.422 473 R N -0.524 119.972 120.500 -0.006 0.000 2.764 473 R HA 0.253 4.619 4.340 0.043 0.000 0.250 473 R C -1.737 174.570 176.300 0.012 0.000 1.122 473 R CA -0.386 55.714 56.100 -0.000 0.000 1.022 473 R CB 0.557 30.852 30.300 -0.009 0.000 1.266 473 R HN -0.076 nan 8.270 nan 0.000 0.454 474 I N 3.770 124.361 120.570 0.036 0.000 2.452 474 I HA 0.438 4.634 4.170 0.043 0.000 0.287 474 I C 0.141 176.299 176.117 0.069 0.000 1.079 474 I CA 0.195 61.548 61.300 0.088 0.000 1.387 474 I CB 1.391 39.469 38.000 0.129 0.000 1.404 474 I HN 0.697 nan 8.210 nan 0.000 0.522 475 A N 8.041 130.866 122.820 0.009 0.000 2.549 475 A HA 0.778 5.123 4.320 0.043 0.000 0.297 475 A C -2.714 174.537 177.584 -0.555 0.000 1.061 475 A CA -1.454 50.484 52.037 -0.166 0.000 0.690 475 A CB 1.168 20.081 19.000 -0.145 0.000 1.287 475 A HN 0.416 nan 8.150 nan 0.000 0.402 476 P HA 0.268 nan 4.420 nan 0.000 0.264 476 P C 0.665 177.358 177.300 -1.013 0.000 1.183 476 P CA 0.033 61.989 63.100 -1.907 0.000 0.763 476 P CB 0.216 31.112 31.700 -1.341 0.000 0.807 488 K N -0.333 120.073 120.400 0.011 0.000 2.113 488 K HA -0.098 4.248 4.320 0.043 0.000 0.208 488 K C 0.713 177.127 176.600 -0.309 0.000 1.047 488 K CA 1.897 58.068 56.287 -0.194 0.000 0.928 488 K CB -0.169 32.147 32.500 -0.306 0.000 0.716 488 K HN 0.259 nan 8.250 nan 0.000 0.446 489 W N 0.685 122.041 121.300 0.094 0.000 3.239 489 W HA 0.228 4.903 4.660 0.024 0.000 0.368 489 W C 0.653 177.290 176.519 0.196 0.000 1.154 489 W CA -0.754 56.669 57.345 0.131 0.000 1.860 489 W CB 0.262 29.807 29.460 0.142 0.000 1.094 489 W HN -0.011 nan 8.180 nan 0.000 0.643 490 G N 1.102 110.090 108.800 0.314 0.000 2.491 490 G HA2 0.441 4.426 3.960 0.043 0.000 0.238 490 G HA3 0.441 4.426 3.960 0.043 0.000 0.238 490 G C 0.256 175.221 174.900 0.108 0.000 1.277 490 G CA 0.745 46.052 45.100 0.345 0.000 0.851 490 G HN 0.280 nan 8.290 nan 0.000 0.573 491 G N -0.215 108.497 108.800 -0.146 0.000 2.341 491 G HA2 0.443 4.429 3.960 0.043 0.000 0.293 491 G HA3 0.443 4.429 3.960 0.043 0.000 0.293 491 G C -1.730 172.624 174.900 -0.909 0.000 1.298 491 G CA -0.676 43.806 45.100 -1.030 0.000 0.868 491 G HN 1.208 nan 8.290 nan 0.000 0.540 492 L N 0.439 121.069 121.223 -0.988 0.000 2.264 492 L HA 0.788 5.154 4.340 0.043 0.000 0.289 492 L C -1.113 175.628 176.870 -0.215 0.000 1.044 492 L CA -1.027 53.525 54.840 -0.479 0.000 0.807 492 L CB 0.546 42.319 42.059 -0.477 0.000 1.192 492 L HN 0.487 nan 8.230 nan 0.000 0.425 493 Y N 4.685 124.970 120.300 -0.025 0.000 2.320 493 Y HA 0.590 5.143 4.550 0.005 0.000 0.334 493 Y C 0.318 176.315 175.900 0.160 0.000 1.055 493 Y CA -0.268 57.853 58.100 0.035 0.000 1.143 493 Y CB 1.617 40.059 38.460 -0.029 0.000 1.193 493 Y HN 0.528 nan 8.280 nan 0.000 0.477 494 V N -0.139 119.883 119.914 0.180 0.000 3.160 494 V HA 1.057 5.202 4.120 0.043 0.000 0.310 494 V C -1.079 175.123 176.094 0.180 0.000 1.181 494 V CA -1.258 61.157 62.300 0.193 0.000 1.047 494 V CB 1.769 33.652 31.823 0.100 0.000 1.068 494 V HN 0.881 nan 8.190 nan 0.000 0.441 495 A N 0.550 123.499 122.820 0.215 0.000 2.486 495 A HA 0.729 5.075 4.320 0.043 0.000 0.300 495 A C 0.484 178.238 177.584 0.284 0.000 1.048 495 A CA 0.087 52.266 52.037 0.237 0.000 0.696 495 A CB 1.661 20.820 19.000 0.265 0.000 1.278 495 A HN 1.815 nan 8.150 nan 0.000 0.405 496 T N -1.234 113.484 114.554 0.274 0.000 3.023 496 T HA 0.009 4.384 4.350 0.043 0.000 0.266 496 T C 0.677 175.627 174.700 0.417 0.000 1.093 496 T CA 1.571 63.868 62.100 0.328 0.000 1.129 496 T CB -0.426 68.617 68.868 0.291 0.000 0.899 496 T HN 0.725 nan 8.240 nan 0.000 0.491 497 H N 1.088 120.307 119.070 0.248 0.000 2.705 497 H HA 0.695 5.276 4.556 0.041 0.000 0.291 497 H C 1.234 176.674 175.328 0.186 0.000 1.085 497 H CA -0.394 55.770 56.048 0.193 0.000 1.357 497 H CB 0.848 30.685 29.762 0.125 0.000 1.419 497 H HN 0.131 nan 8.280 nan 0.000 0.462 498 A N 4.104 126.827 122.820 -0.162 0.000 1.940 498 A HA -0.240 4.106 4.320 0.043 0.000 0.219 498 A C 2.198 179.636 177.584 -0.243 0.000 1.176 498 A CA 1.822 53.687 52.037 -0.287 0.000 0.631 498 A CB -0.437 18.225 19.000 -0.562 0.000 0.814 498 A HN 0.811 nan 8.150 nan 0.000 0.446 499 E N 0.183 120.147 120.200 -0.393 0.000 2.118 499 E HA -0.148 4.227 4.350 0.043 0.000 0.195 499 E C 1.708 178.316 176.600 0.013 0.000 0.992 499 E CA 1.729 58.020 56.400 -0.182 0.000 0.804 499 E CB -0.535 29.055 29.700 -0.183 0.000 0.741 499 E HN 0.280 nan 8.360 nan 0.000 0.458 500 V N 0.863 120.832 119.914 0.092 0.000 2.287 500 V HA -0.296 3.850 4.120 0.043 0.000 0.248 500 V C 2.438 178.659 176.094 0.211 0.000 1.053 500 V CA 2.031 64.433 62.300 0.171 0.000 1.027 500 V CB -1.108 30.861 31.823 0.245 0.000 0.646 500 V HN 0.497 nan 8.190 nan 0.000 0.447 501 A N -1.090 121.859 122.820 0.215 0.000 1.930 501 A HA -0.272 4.073 4.320 0.043 0.000 0.217 501 A C 2.250 179.931 177.584 0.162 0.000 1.175 501 A CA 1.773 53.955 52.037 0.242 0.000 0.627 501 A CB -0.897 18.247 19.000 0.241 0.000 0.815 501 A HN 0.702 nan 8.150 nan 0.000 0.443 502 H N 0.030 119.091 119.070 -0.015 0.000 2.422 502 H HA -0.124 4.457 4.556 0.042 0.000 0.298 502 H C 2.169 177.448 175.328 -0.082 0.000 1.098 502 H CA 1.560 57.576 56.048 -0.053 0.000 1.315 502 H CB -0.342 29.359 29.762 -0.101 0.000 1.382 502 H HN 0.429 nan 8.280 nan 0.000 0.523 503 G N -0.735 108.005 108.800 -0.100 0.000 2.479 503 G HA2 -0.257 3.729 3.960 0.043 0.000 0.220 503 G HA3 -0.257 3.729 3.960 0.043 0.000 0.220 503 G C 0.810 175.421 174.900 -0.482 0.000 1.115 503 G CA 0.649 45.553 45.100 -0.326 0.000 0.757 503 G HN 0.450 nan 8.290 nan 0.000 0.560 504 Y N -0.012 120.233 120.300 -0.092 0.000 2.458 504 Y HA 0.516 5.101 4.550 0.059 0.000 0.256 504 Y C 1.913 177.744 175.900 -0.116 0.000 1.159 504 Y CA -0.547 57.492 58.100 -0.102 0.000 1.261 504 Y CB 0.355 38.746 38.460 -0.115 0.000 1.119 504 Y HN 0.167 nan 8.280 nan 0.000 0.524 505 A N 2.376 125.161 122.820 -0.058 0.000 3.118 505 A HA 0.495 4.841 4.320 0.043 0.000 0.256 505 A C 0.320 177.866 177.584 -0.064 0.000 1.667 505 A CA -0.253 51.747 52.037 -0.061 0.000 1.338 505 A CB -1.126 17.809 19.000 -0.108 0.000 1.127 505 A HN 0.460 nan 8.150 nan 0.000 0.634 506 R N -0.322 120.181 120.500 0.004 0.000 2.687 506 R HA 0.499 4.865 4.340 0.043 0.000 0.265 506 R C -1.378 174.977 176.300 0.091 0.000 1.048 506 R CA -1.010 55.112 56.100 0.036 0.000 0.884 506 R CB 0.577 30.872 30.300 -0.009 0.000 1.258 506 R HN 0.106 nan 8.270 nan 0.000 0.469 507 I N 2.116 122.768 120.570 0.136 0.000 2.710 507 I HA -0.027 4.168 4.170 0.043 0.000 0.286 507 I C 0.878 177.136 176.117 0.234 0.000 1.181 507 I CA 0.416 61.812 61.300 0.159 0.000 1.430 507 I CB 0.689 38.781 38.000 0.152 0.000 1.367 507 I HN 0.690 nan 8.210 nan 0.000 0.577 508 K N 4.260 124.778 120.400 0.197 0.000 2.360 508 K HA 0.254 4.599 4.320 0.043 0.000 0.196 508 K C -0.317 176.446 176.600 0.273 0.000 1.049 508 K CA 0.213 56.617 56.287 0.196 0.000 1.049 508 K CB 0.542 33.111 32.500 0.115 0.000 0.881 508 K HN 0.562 nan 8.250 nan 0.000 0.542 509 E N -0.172 120.170 120.200 0.237 0.000 2.331 509 E HA 0.321 4.697 4.350 0.043 0.000 0.275 509 E C -0.941 175.658 176.600 -0.001 0.000 0.895 509 E CA -0.839 55.667 56.400 0.176 0.000 0.753 509 E CB 2.111 31.868 29.700 0.095 0.000 1.216 509 E HN 0.153 nan 8.360 nan 0.000 0.434 510 G N -0.169 108.568 108.800 -0.105 0.000 2.448 510 G HA2 0.335 4.321 3.960 0.043 0.000 0.285 510 G HA3 0.335 4.321 3.960 0.043 0.000 0.285 510 G C 0.596 175.441 174.900 -0.092 0.000 1.176 510 G CA -0.272 44.694 45.100 -0.223 0.000 0.852 510 G HN 0.537 nan 8.290 nan 0.000 0.530 511 T N -1.157 113.344 114.554 -0.088 0.000 3.044 511 T HA 0.373 4.748 4.350 0.043 0.000 0.260 511 T C 1.181 175.849 174.700 -0.053 0.000 1.019 511 T CA 0.365 62.433 62.100 -0.054 0.000 0.921 511 T CB 0.381 69.224 68.868 -0.042 0.000 1.053 511 T HN 0.686 nan 8.240 nan 0.000 0.533 512 G N 1.818 110.583 108.800 -0.057 0.000 2.553 512 G HA2 0.453 4.439 3.960 0.043 0.000 0.278 512 G HA3 0.453 4.439 3.960 0.043 0.000 0.278 512 G C -0.270 174.606 174.900 -0.041 0.000 1.349 512 G CA -0.951 44.125 45.100 -0.041 0.000 1.037 512 G HN 0.682 nan 8.290 nan 0.000 0.508 513 E N -1.326 118.859 120.200 -0.025 0.000 2.384 513 E HA 0.107 4.482 4.350 0.043 0.000 0.266 513 E C -0.922 175.698 176.600 0.033 0.000 1.012 513 E CA -0.423 55.924 56.400 -0.088 0.000 0.901 513 E CB 0.237 29.891 29.700 -0.076 0.000 0.967 513 E HN 0.510 nan 8.360 nan 0.000 0.435 514 Y N 1.690 121.990 120.300 0.000 0.000 4.079 514 Y HA -0.263 4.312 4.550 0.042 0.000 0.223 514 Y C 1.384 177.291 175.900 0.012 0.000 1.155 514 Y CA 1.209 59.314 58.100 0.007 0.000 1.805 514 Y CB -2.041 36.425 38.460 0.010 0.000 1.571 514 Y HN 1.060 nan 8.280 nan 0.000 0.654 515 G N -0.861 107.979 108.800 0.067 0.000 2.162 515 G HA2 -0.335 3.650 3.960 0.043 0.000 0.260 515 G HA3 -0.335 3.650 3.960 0.043 0.000 0.260 515 G C 0.221 175.146 174.900 0.041 0.000 0.976 515 G CA 0.048 45.179 45.100 0.053 0.000 0.655 515 G HN 0.493 nan 8.290 nan 0.000 0.533 516 L N 2.260 123.513 121.223 0.050 0.000 2.456 516 L HA 0.297 4.662 4.340 0.043 0.000 0.272 516 L C -1.149 175.660 176.870 -0.102 0.000 1.189 516 L CA -1.564 53.283 54.840 0.011 0.000 0.846 516 L CB 0.394 42.481 42.059 0.047 0.000 1.111 516 L HN 0.024 nan 8.230 nan 0.000 0.475 517 P HA 0.069 nan 4.420 nan 0.000 0.276 517 P C -0.334 176.877 177.300 -0.148 0.000 1.230 517 P CA -0.438 62.466 63.100 -0.327 0.000 0.776 517 P CB 0.730 32.075 31.700 -0.591 0.000 0.888 518 T N 0.085 114.570 114.554 -0.115 0.000 2.748 518 T HA 0.079 4.454 4.350 0.043 0.000 0.304 518 T C 1.445 176.114 174.700 -0.051 0.000 1.041 518 T CA -0.319 61.745 62.100 -0.061 0.000 1.033 518 T CB 0.668 69.510 68.868 -0.043 0.000 0.995 518 T HN 0.407 nan 8.240 nan 0.000 0.536 519 R N 0.389 120.873 120.500 -0.027 0.000 2.091 519 R HA -0.094 4.272 4.340 0.043 0.000 0.238 519 R C 2.643 178.933 176.300 -0.017 0.000 1.136 519 R CA 1.511 57.601 56.100 -0.016 0.000 0.959 519 R CB -1.093 29.202 30.300 -0.007 0.000 0.856 519 R HN 0.841 nan 8.270 nan 0.000 0.437 520 A N 0.899 123.709 122.820 -0.017 0.000 1.940 520 A HA -0.217 4.129 4.320 0.043 0.000 0.219 520 A C 1.888 179.466 177.584 -0.010 0.000 1.176 520 A CA 1.829 53.859 52.037 -0.013 0.000 0.631 520 A CB -0.429 18.571 19.000 -0.001 0.000 0.814 520 A HN 0.539 nan 8.150 nan 0.000 0.446 521 E N -0.731 119.453 120.200 -0.027 0.000 2.107 521 E HA -0.128 4.248 4.350 0.043 0.000 0.191 521 E C 2.346 178.923 176.600 -0.038 0.000 0.982 521 E CA 0.834 57.207 56.400 -0.044 0.000 0.809 521 E CB -0.126 29.493 29.700 -0.135 0.000 0.756 521 E HN 0.536 nan 8.360 nan 0.000 0.459 522 R N 0.717 121.193 120.500 -0.040 0.000 2.081 522 R HA -0.112 4.253 4.340 0.043 0.000 0.235 522 R C 1.259 177.588 176.300 0.048 0.000 1.131 522 R CA 1.335 57.452 56.100 0.028 0.000 0.960 522 R CB -0.060 30.256 30.300 0.025 0.000 0.856 522 R HN 0.128 nan 8.270 nan 0.000 0.436 523 D N 0.123 120.534 120.400 0.018 0.000 2.354 523 D HA 0.107 4.773 4.640 0.043 0.000 0.209 523 D C 0.348 176.648 176.300 -0.001 0.000 1.015 523 D CA 0.197 54.204 54.000 0.012 0.000 0.867 523 D CB 0.087 40.886 40.800 -0.001 0.000 0.933 523 D HN 0.162 nan 8.370 nan 0.000 0.520 524 A N 1.019 123.835 122.820 -0.007 0.000 2.429 524 A HA 0.319 4.664 4.320 0.043 0.000 0.242 524 A C 0.541 178.128 177.584 0.005 0.000 1.088 524 A CA 0.117 52.131 52.037 -0.039 0.000 0.784 524 A CB 0.485 19.476 19.000 -0.017 0.000 1.038 524 A HN -0.091 nan 8.150 nan 0.000 0.501 525 R N 0.042 120.536 120.500 -0.011 0.000 2.670 525 R HA 0.500 4.866 4.340 0.043 0.000 0.289 525 R C 0.519 176.861 176.300 0.070 0.000 0.965 525 R CA -0.000 56.118 56.100 0.030 0.000 0.899 525 R CB 1.512 31.828 30.300 0.027 0.000 1.173 525 R HN 0.932 nan 8.270 nan 0.000 0.456 526 G N 0.352 109.195 108.800 0.072 0.000 2.570 526 G HA2 0.380 4.366 3.960 0.043 0.000 0.276 526 G HA3 0.380 4.366 3.960 0.043 0.000 0.276 526 G C -0.765 174.191 174.900 0.094 0.000 1.346 526 G CA -0.285 44.872 45.100 0.095 0.000 1.034 526 G HN 0.255 nan 8.290 nan 0.000 0.512 527 V N 0.775 120.755 119.914 0.110 0.000 2.638 527 V HA 0.337 4.483 4.120 0.043 0.000 0.306 527 V C -0.251 175.934 176.094 0.151 0.000 1.052 527 V CA -0.767 61.612 62.300 0.132 0.000 0.885 527 V CB 1.875 33.783 31.823 0.143 0.000 0.999 527 V HN 0.595 nan 8.190 nan 0.000 0.424 528 M N 5.630 125.337 119.600 0.178 0.000 2.105 528 M HA 0.489 4.995 4.480 0.043 0.000 0.350 528 M C -0.677 175.817 176.300 0.323 0.000 1.308 528 M CA 0.093 55.534 55.300 0.235 0.000 1.108 528 M CB 0.687 33.405 32.600 0.196 0.000 1.622 528 M HN 0.440 nan 8.290 nan 0.000 0.468 529 L N 3.604 125.050 121.223 0.372 0.000 2.334 529 L HA 0.565 4.931 4.340 0.043 0.000 0.272 529 L C 0.264 177.408 176.870 0.458 0.000 1.020 529 L CA -0.871 54.193 54.840 0.375 0.000 0.812 529 L CB 1.551 43.799 42.059 0.314 0.000 1.264 529 L HN 0.589 nan 8.230 nan 0.000 0.439 530 R N 1.221 121.970 120.500 0.416 0.000 2.338 530 R HA 0.572 4.938 4.340 0.043 0.000 0.317 530 R C -1.200 175.308 176.300 0.346 0.000 0.968 530 R CA -0.638 55.705 56.100 0.406 0.000 0.849 530 R CB 1.915 32.516 30.300 0.501 0.000 1.128 530 R HN 0.272 nan 8.270 nan 0.000 0.448 531 V N 4.221 124.181 119.914 0.076 0.000 2.483 531 V HA 0.419 4.564 4.120 0.043 0.000 0.295 531 V C -0.817 175.187 176.094 -0.149 0.000 1.035 531 V CA -0.707 61.622 62.300 0.049 0.000 0.896 531 V CB 1.146 32.962 31.823 -0.011 0.000 0.986 531 V HN 0.622 nan 8.190 nan 0.000 0.447 532 Y N 4.396 124.700 120.300 0.007 0.000 2.462 532 Y HA 0.727 5.303 4.550 0.043 0.000 0.346 532 Y C 0.194 176.152 175.900 0.098 0.000 0.976 532 Y CA -0.921 57.204 58.100 0.042 0.000 1.044 532 Y CB 2.095 40.596 38.460 0.068 0.000 1.230 532 Y HN 0.643 nan 8.280 nan 0.000 0.455 533 I N 0.066 120.765 120.570 0.216 0.000 2.797 533 I HA 0.747 4.942 4.170 0.043 0.000 0.307 533 I C -3.007 173.204 176.117 0.157 0.000 1.033 533 I CA -3.160 58.248 61.300 0.181 0.000 1.071 533 I CB 2.276 40.257 38.000 -0.032 0.000 1.255 533 I HN 0.239 nan 8.210 nan 0.000 0.445 534 P HA 0.123 nan 4.420 nan 0.000 0.268 534 P C 0.145 177.333 177.300 -0.185 0.000 1.205 534 P CA -0.146 62.790 63.100 -0.272 0.000 0.771 534 P CB 0.667 32.214 31.700 -0.255 0.000 0.858 535 R N 3.422 123.800 120.500 -0.203 0.000 2.105 535 R HA -0.201 4.164 4.340 0.043 0.000 0.239 535 R C 1.802 178.015 176.300 -0.145 0.000 1.135 535 R CA 1.974 57.980 56.100 -0.158 0.000 0.967 535 R CB -0.801 29.419 30.300 -0.133 0.000 0.861 535 R HN 0.542 nan 8.270 nan 0.000 0.442 536 A N -0.205 122.533 122.820 -0.137 0.000 2.067 536 A HA -0.072 4.274 4.320 0.043 0.000 0.219 536 A C 2.006 179.531 177.584 -0.098 0.000 1.158 536 A CA 1.558 53.530 52.037 -0.109 0.000 0.661 536 A CB -0.248 18.691 19.000 -0.103 0.000 0.801 536 A HN 0.399 nan 8.150 nan 0.000 0.452 537 S N -0.108 115.531 115.700 -0.101 0.000 2.507 537 S HA -0.007 4.489 4.470 0.043 0.000 0.235 537 S C 1.526 176.083 174.600 -0.073 0.000 0.988 537 S CA 0.710 58.874 58.200 -0.060 0.000 0.944 537 S CB -0.400 62.788 63.200 -0.020 0.000 0.762 537 S HN 0.572 nan 8.310 nan 0.000 0.526 538 L N 1.321 122.455 121.223 -0.150 0.000 2.261 538 L HA -0.137 4.229 4.340 0.043 0.000 0.216 538 L C 2.543 179.341 176.870 -0.120 0.000 1.114 538 L CA 1.075 55.815 54.840 -0.168 0.000 0.777 538 L CB -0.450 41.480 42.059 -0.215 0.000 0.910 538 L HN 0.387 nan 8.230 nan 0.000 0.440 539 E N 0.908 121.040 120.200 -0.113 0.000 2.160 539 E HA -0.198 4.178 4.350 0.043 0.000 0.195 539 E C 1.256 177.714 176.600 -0.238 0.000 0.991 539 E CA 0.979 57.306 56.400 -0.122 0.000 0.810 539 E CB 0.232 29.891 29.700 -0.068 0.000 0.742 539 E HN 0.452 nan 8.360 nan 0.000 0.466 540 R N -0.505 119.845 120.500 -0.249 0.000 2.700 540 R HA 0.163 4.529 4.340 0.043 0.000 0.377 540 R C -0.902 175.043 176.300 -0.592 0.000 1.130 540 R CA -0.342 55.492 56.100 -0.443 0.000 1.055 540 R CB 0.296 30.574 30.300 -0.036 0.000 1.387 540 R HN -0.017 nan 8.270 nan 0.000 0.580 541 F N 1.310 120.810 119.950 -0.751 0.000 2.359 541 F HA 0.358 4.921 4.527 0.061 0.000 0.370 541 F C -0.807 174.719 175.800 -0.457 0.000 1.077 541 F CA -1.058 56.678 58.000 -0.440 0.000 1.136 541 F CB 0.404 39.256 39.000 -0.248 0.000 1.387 541 F HN -0.049 nan 8.300 nan 0.000 0.468 542 Y N 3.365 123.369 120.300 -0.493 0.000 2.403 542 Y HA 0.654 5.223 4.550 0.031 0.000 0.323 542 Y C 0.238 175.731 175.900 -0.678 0.000 1.226 542 Y CA -0.865 56.818 58.100 -0.696 0.000 1.235 542 Y CB 1.236 38.777 38.460 -1.531 0.000 1.248 542 Y HN 0.380 nan 8.280 nan 0.000 0.489 543 R N 0.159 120.515 120.500 -0.239 0.000 2.725 543 R HA 0.605 4.971 4.340 0.043 0.000 0.277 543 R C -1.425 174.950 176.300 0.126 0.000 0.987 543 R CA -0.529 55.467 56.100 -0.174 0.000 0.901 543 R CB 2.093 32.134 30.300 -0.431 0.000 1.207 543 R HN 0.786 nan 8.270 nan 0.000 0.463 544 T N 0.849 115.547 114.554 0.241 0.000 2.907 544 T HA 0.294 4.669 4.350 0.043 0.000 0.292 544 T C 0.076 174.812 174.700 0.060 0.000 1.043 544 T CA -0.699 61.530 62.100 0.215 0.000 1.003 544 T CB 1.434 70.504 68.868 0.336 0.000 1.084 544 T HN 0.647 nan 8.240 nan 0.000 0.483 545 N N 1.151 119.855 118.700 0.007 0.000 2.446 545 N HA 0.094 4.859 4.740 0.043 0.000 0.179 545 N C 0.317 175.814 175.510 -0.022 0.000 1.054 545 N CA 0.401 53.441 53.050 -0.016 0.000 0.905 545 N CB 0.057 38.530 38.487 -0.023 0.000 0.973 545 N HN 0.541 nan 8.380 nan 0.000 0.448 546 T N 2.983 117.518 114.554 -0.030 0.000 2.834 546 T HA 0.172 4.547 4.350 0.043 0.000 0.298 546 T C -2.467 172.227 174.700 -0.011 0.000 0.966 546 T CA -1.033 61.047 62.100 -0.033 0.000 1.141 546 T CB 1.094 69.926 68.868 -0.059 0.000 0.905 546 T HN -0.018 nan 8.240 nan 0.000 0.535 547 P HA 0.053 nan 4.420 nan 0.000 0.263 547 P C 0.978 178.259 177.300 -0.031 0.000 1.175 547 P CA 0.046 63.130 63.100 -0.026 0.000 0.761 547 P CB 0.414 32.094 31.700 -0.034 0.000 0.794 548 L N 3.014 124.206 121.223 -0.050 0.000 2.127 548 L HA -0.213 4.153 4.340 0.043 0.000 0.211 548 L C 2.278 179.053 176.870 -0.159 0.000 1.089 548 L CA 1.633 56.432 54.840 -0.069 0.000 0.757 548 L CB -0.786 41.201 42.059 -0.120 0.000 0.899 548 L HN 0.544 nan 8.230 nan 0.000 0.434 549 E N 0.272 120.338 120.200 -0.224 0.000 2.267 549 E HA -0.247 4.129 4.350 0.043 0.000 0.197 549 E C 0.876 177.455 176.600 -0.034 0.000 0.998 549 E CA 1.702 57.974 56.400 -0.215 0.000 0.830 549 E CB -0.454 29.137 29.700 -0.181 0.000 0.751 549 E HN 0.665 nan 8.360 nan 0.000 0.491 550 N N 0.103 118.798 118.700 -0.009 0.000 2.203 550 N HA 0.229 4.994 4.740 0.043 0.000 0.207 550 N C 0.718 176.253 175.510 0.041 0.000 1.130 550 N CA 0.319 53.381 53.050 0.019 0.000 0.861 550 N CB 1.027 39.511 38.487 -0.005 0.000 1.005 550 N HN 0.190 nan 8.380 nan 0.000 0.507 551 A N 0.290 123.157 122.820 0.078 0.000 2.430 551 A HA 0.086 4.432 4.320 0.043 0.000 0.243 551 A C 1.695 179.301 177.584 0.038 0.000 1.254 551 A CA -0.228 51.844 52.037 0.059 0.000 0.914 551 A CB -0.026 18.996 19.000 0.036 0.000 0.998 551 A HN 0.264 nan 8.150 nan 0.000 0.515 552 E N 0.926 121.185 120.200 0.099 0.000 2.070 552 E HA -0.264 4.112 4.350 0.043 0.000 0.197 552 E C 1.572 178.108 176.600 -0.106 0.000 1.004 552 E CA 1.792 58.180 56.400 -0.019 0.000 0.805 552 E CB -0.112 29.607 29.700 0.032 0.000 0.744 552 E HN 0.736 nan 8.360 nan 0.000 0.451 553 E N -0.900 119.275 120.200 -0.042 0.000 2.077 553 E HA -0.245 4.131 4.350 0.043 0.000 0.193 553 E C 2.077 178.640 176.600 -0.062 0.000 0.989 553 E CA 1.343 57.713 56.400 -0.050 0.000 0.800 553 E CB -0.206 29.486 29.700 -0.013 0.000 0.746 553 E HN 0.389 nan 8.360 nan 0.000 0.452 554 H N 0.750 119.737 119.070 -0.139 0.000 2.321 554 H HA -0.063 4.519 4.556 0.043 0.000 0.300 554 H C 1.908 177.080 175.328 -0.261 0.000 1.087 554 H CA 1.670 57.625 56.048 -0.156 0.000 1.319 554 H CB -0.199 29.486 29.762 -0.128 0.000 1.379 554 H HN 0.070 nan 8.280 nan 0.000 0.501 555 I N 0.290 120.529 120.570 -0.552 0.000 2.208 555 I HA -0.294 3.902 4.170 0.043 0.000 0.245 555 I C 2.546 178.328 176.117 -0.560 0.000 1.097 555 I CA 1.836 62.614 61.300 -0.870 0.000 1.363 555 I CB -0.497 36.942 38.000 -0.935 0.000 1.051 555 I HN 0.543 nan 8.210 nan 0.000 0.413 556 T N -1.652 112.657 114.554 -0.408 0.000 2.788 556 T HA -0.220 4.155 4.350 0.043 0.000 0.268 556 T C 1.754 176.278 174.700 -0.293 0.000 1.044 556 T CA 1.160 63.056 62.100 -0.340 0.000 1.139 556 T CB -0.415 68.308 68.868 -0.241 0.000 0.867 556 T HN 0.416 nan 8.240 nan 0.000 0.454 557 Q N 0.443 120.088 119.800 -0.259 0.000 2.119 557 Q HA 0.022 4.387 4.340 0.043 0.000 0.201 557 Q C 2.648 178.506 176.000 -0.237 0.000 0.972 557 Q CA 1.223 56.907 55.803 -0.199 0.000 0.847 557 Q CB -0.340 28.320 28.738 -0.131 0.000 0.903 557 Q HN 0.433 nan 8.270 nan 0.000 0.433 558 V N 1.908 121.609 119.914 -0.355 0.000 2.295 558 V HA -0.234 3.911 4.120 0.043 0.000 0.246 558 V C 2.205 178.080 176.094 -0.366 0.000 1.049 558 V CA 1.893 63.971 62.300 -0.370 0.000 1.024 558 V CB -0.597 30.945 31.823 -0.468 0.000 0.648 558 V HN 0.499 nan 8.190 nan 0.000 0.447 559 I N -1.551 118.791 120.570 -0.380 0.000 3.059 559 I HA 0.343 4.538 4.170 0.043 0.000 0.270 559 I C 1.517 177.486 176.117 -0.247 0.000 1.238 559 I CA 1.065 62.167 61.300 -0.330 0.000 1.478 559 I CB -0.357 37.399 38.000 -0.406 0.000 1.097 559 I HN 0.421 nan 8.210 nan 0.000 0.455 560 G N 2.336 110.996 108.800 -0.233 0.000 2.136 560 G HA2 -0.279 3.707 3.960 0.043 0.000 0.242 560 G HA3 -0.279 3.707 3.960 0.043 0.000 0.242 560 G C 0.057 174.948 174.900 -0.015 0.000 0.989 560 G CA 0.575 45.621 45.100 -0.091 0.000 0.682 560 G HN 1.066 nan 8.290 nan 0.000 0.522 561 H N -2.317 116.712 119.070 -0.069 0.000 2.967 561 H HA 0.733 5.301 4.556 0.021 0.000 0.318 561 H C 0.056 175.330 175.328 -0.090 0.000 1.375 561 H CA -0.256 55.755 56.048 -0.062 0.000 1.132 561 H CB 0.189 29.927 29.762 -0.041 0.000 1.848 561 H HN 0.686 nan 8.280 nan 0.000 0.524 562 S N 0.730 116.488 115.700 0.098 0.000 2.593 562 S HA 0.289 4.784 4.470 0.043 0.000 0.269 562 S C 0.289 174.910 174.600 0.035 0.000 1.334 562 S CA -0.970 57.229 58.200 -0.002 0.000 1.015 562 S CB 0.349 63.546 63.200 -0.004 0.000 0.912 562 S HN 0.589 nan 8.310 nan 0.000 0.541 563 L N 2.288 123.432 121.223 -0.131 0.000 2.483 563 L HA 0.262 4.627 4.340 0.043 0.000 0.275 563 L C -1.555 175.268 176.870 -0.078 0.000 1.220 563 L CA -1.513 53.216 54.840 -0.185 0.000 0.833 563 L CB -0.233 41.563 42.059 -0.437 0.000 1.102 563 L HN 0.591 nan 8.230 nan 0.000 0.490 564 P HA 0.161 nan 4.420 nan 0.000 0.276 564 P C -0.673 176.654 177.300 0.044 0.000 1.252 564 P CA -0.613 62.453 63.100 -0.057 0.000 0.802 564 P CB 0.670 32.385 31.700 0.025 0.000 1.035 565 L N 1.082 122.307 121.223 0.004 0.000 2.514 565 L HA 0.051 4.416 4.340 0.043 0.000 0.280 565 L C 1.910 178.866 176.870 0.142 0.000 1.223 565 L CA 0.384 55.281 54.840 0.096 0.000 0.864 565 L CB -0.198 41.878 42.059 0.029 0.000 1.118 565 L HN 0.438 nan 8.230 nan 0.000 0.494 566 R N 1.576 122.201 120.500 0.207 0.000 1.799 566 R HA 0.156 4.521 4.340 0.043 0.000 0.119 566 R C 0.460 176.848 176.300 0.146 0.000 1.882 566 R CA -0.688 55.490 56.100 0.130 0.000 1.770 566 R CB -0.149 30.158 30.300 0.012 0.000 1.326 566 R HN 0.451 nan 8.270 nan 0.000 0.521 567 N N 1.955 120.745 118.700 0.151 0.000 3.303 567 N HA 0.044 4.809 4.740 0.043 0.000 0.304 567 N C -1.511 174.098 175.510 0.164 0.000 1.302 567 N CA 0.334 53.477 53.050 0.155 0.000 1.213 567 N CB -0.110 38.461 38.487 0.139 0.000 1.481 567 N HN 0.274 nan 8.380 nan 0.000 0.546 568 E N -0.521 119.778 120.200 0.164 0.000 2.433 568 E HA 0.773 5.149 4.350 0.043 0.000 0.278 568 E C -1.296 175.354 176.600 0.083 0.000 0.976 568 E CA -0.971 55.535 56.400 0.177 0.000 0.793 568 E CB 1.528 31.406 29.700 0.297 0.000 1.311 568 E HN 0.211 nan 8.360 nan 0.000 0.460 569 A N 1.051 123.852 122.820 -0.031 0.000 2.454 569 A HA 0.847 5.193 4.320 0.043 0.000 0.302 569 A C -1.701 175.737 177.584 -0.244 0.000 1.079 569 A CA -0.536 51.356 52.037 -0.241 0.000 0.731 569 A CB 0.871 19.485 19.000 -0.643 0.000 1.299 569 A HN 0.457 nan 8.150 nan 0.000 0.413 570 F N 0.333 120.142 119.950 -0.235 0.000 2.556 570 F HA 0.601 5.143 4.527 0.026 0.000 0.314 570 F C 0.254 175.942 175.800 -0.186 0.000 1.106 570 F CA 0.122 58.041 58.000 -0.134 0.000 0.911 570 F CB 2.878 41.863 39.000 -0.024 0.000 1.190 570 F HN 0.544 nan 8.300 nan 0.000 0.448 571 T N 2.280 116.819 114.554 -0.024 0.000 2.885 571 T HA 0.850 5.225 4.350 0.043 0.000 0.285 571 T C -0.339 174.367 174.700 0.010 0.000 1.019 571 T CA -0.704 61.340 62.100 -0.095 0.000 1.010 571 T CB 1.742 70.387 68.868 -0.372 0.000 1.022 571 T HN 0.938 nan 8.240 nan 0.000 0.466 572 G N 2.139 110.937 108.800 -0.003 0.000 2.441 572 G HA2 0.542 4.528 3.960 0.043 0.000 0.294 572 G HA3 0.542 4.528 3.960 0.043 0.000 0.294 572 G C -3.443 171.456 174.900 -0.002 0.000 1.393 572 G CA -0.985 44.119 45.100 0.007 0.000 0.796 572 G HN 0.448 nan 8.290 nan 0.000 0.494 573 P HA 0.143 nan 4.420 nan 0.000 0.266 573 P C 0.620 177.916 177.300 -0.007 0.000 1.195 573 P CA 0.112 63.209 63.100 -0.006 0.000 0.768 573 P CB 0.645 32.336 31.700 -0.014 0.000 0.838 574 E N 1.557 121.763 120.200 0.009 0.000 2.481 574 E HA 0.042 4.417 4.350 0.043 0.000 0.195 574 E C 0.066 176.655 176.600 -0.018 0.000 1.047 574 E CA 0.012 56.416 56.400 0.008 0.000 0.867 574 E CB 0.060 29.794 29.700 0.056 0.000 0.858 574 E HN 0.416 nan 8.360 nan 0.000 0.513 575 S N -0.756 114.932 115.700 -0.018 0.000 2.636 575 S HA 0.598 5.094 4.470 0.043 0.000 0.268 575 S C -0.739 173.847 174.600 -0.023 0.000 1.159 575 S CA -0.724 57.460 58.200 -0.026 0.000 0.815 575 S CB 0.802 63.992 63.200 -0.016 0.000 1.130 575 S HN 0.316 nan 8.310 nan 0.000 0.471 576 A N 0.367 123.172 122.820 -0.024 0.000 2.526 576 A HA 0.517 4.862 4.320 0.043 0.000 0.267 576 A C 1.567 179.140 177.584 -0.018 0.000 1.095 576 A CA 0.507 52.531 52.037 -0.021 0.000 0.775 576 A CB -1.792 17.196 19.000 -0.020 0.000 1.036 576 A HN 2.648 nan 8.150 nan 0.000 0.510 577 G N 2.044 110.833 108.800 -0.018 0.000 2.155 577 G HA2 -0.033 3.952 3.960 0.043 0.000 0.257 577 G HA3 -0.033 3.952 3.960 0.043 0.000 0.257 577 G C 0.801 175.690 174.900 -0.019 0.000 0.983 577 G CA 0.699 45.788 45.100 -0.018 0.000 0.676 577 G HN 1.783 nan 8.290 nan 0.000 0.528 578 G N -1.005 107.786 108.800 -0.015 0.000 2.547 578 G HA2 0.574 4.559 3.960 0.043 0.000 0.291 578 G HA3 0.574 4.559 3.960 0.043 0.000 0.291 578 G C 0.178 175.072 174.900 -0.010 0.000 1.211 578 G CA -0.433 44.661 45.100 -0.010 0.000 0.950 578 G HN 0.253 nan 8.290 nan 0.000 0.504 579 E N 0.088 120.286 120.200 -0.003 0.000 2.409 579 E HA 0.062 4.438 4.350 0.043 0.000 0.257 579 E C -0.330 176.293 176.600 0.038 0.000 1.150 579 E CA -0.068 56.334 56.400 0.003 0.000 0.942 579 E CB 0.550 30.264 29.700 0.023 0.000 0.979 579 E HN 0.321 nan 8.360 nan 0.000 0.447 580 D N 1.179 121.608 120.400 0.049 0.000 2.362 580 D HA 0.085 4.751 4.640 0.043 0.000 0.242 580 D C 0.368 176.724 176.300 0.093 0.000 1.132 580 D CA 0.227 54.256 54.000 0.048 0.000 0.907 580 D CB 0.620 41.439 40.800 0.031 0.000 1.195 580 D HN 0.336 nan 8.370 nan 0.000 0.429 581 E N -1.008 119.238 120.200 0.077 0.000 2.359 581 E HA 0.677 5.053 4.350 0.043 0.000 0.266 581 E C -1.173 175.457 176.600 0.050 0.000 0.920 581 E CA -0.919 55.547 56.400 0.109 0.000 0.788 581 E CB 1.539 31.333 29.700 0.157 0.000 1.279 581 E HN 0.108 nan 8.360 nan 0.000 0.438 582 T N 1.025 115.594 114.554 0.026 0.000 2.841 582 T HA 0.315 4.691 4.350 0.043 0.000 0.285 582 T C -1.289 173.253 174.700 -0.263 0.000 0.991 582 T CA -0.683 61.368 62.100 -0.082 0.000 0.966 582 T CB 1.578 70.435 68.868 -0.018 0.000 0.962 582 T HN 0.381 nan 8.240 nan 0.000 0.438 583 V N 5.902 125.598 119.914 -0.363 0.000 2.347 583 V HA 0.568 4.713 4.120 0.043 0.000 0.280 583 V C -0.630 175.239 176.094 -0.375 0.000 1.021 583 V CA -0.834 61.081 62.300 -0.641 0.000 0.847 583 V CB 0.279 31.692 31.823 -0.684 0.000 0.990 583 V HN 0.820 nan 8.190 nan 0.000 0.444 584 I N 7.480 127.823 120.570 -0.379 0.000 2.304 584 I HA 0.412 4.608 4.170 0.043 0.000 0.291 584 I C 1.258 177.189 176.117 -0.310 0.000 1.018 584 I CA -0.195 60.961 61.300 -0.239 0.000 1.260 584 I CB 1.120 39.042 38.000 -0.129 0.000 1.390 584 I HN 0.706 nan 8.210 nan 0.000 0.475 585 G N 4.680 113.382 108.800 -0.164 0.000 2.484 585 G HA2 -0.076 3.910 3.960 0.043 0.000 0.235 585 G HA3 -0.076 3.910 3.960 0.043 0.000 0.235 585 G C 0.384 175.228 174.900 -0.093 0.000 1.282 585 G CA -0.216 44.810 45.100 -0.124 0.000 0.857 585 G HN 0.833 nan 8.290 nan 0.000 0.571 586 W N 0.084 121.411 121.300 0.045 0.000 2.342 586 W HA -0.076 4.635 4.660 0.086 0.000 0.297 586 W C 2.011 178.540 176.519 0.017 0.000 1.213 586 W CA 0.813 58.173 57.345 0.026 0.000 1.251 586 W CB 0.181 29.652 29.460 0.019 0.000 1.136 586 W HN 0.458 nan 8.180 nan 0.000 0.526 587 D N -0.615 119.935 120.400 0.251 0.000 2.264 587 D HA -0.164 4.502 4.640 0.043 0.000 0.208 587 D C 1.933 178.360 176.300 0.212 0.000 0.966 587 D CA 1.238 55.349 54.000 0.184 0.000 0.864 587 D CB -0.424 40.467 40.800 0.152 0.000 0.933 587 D HN 0.235 nan 8.370 nan 0.000 0.499 588 M N -0.052 119.662 119.600 0.190 0.000 2.299 588 M HA 0.034 4.540 4.480 0.043 0.000 0.264 588 M C 1.963 178.374 176.300 0.185 0.000 1.095 588 M CA 0.905 56.335 55.300 0.217 0.000 1.165 588 M CB 0.220 32.919 32.600 0.165 0.000 1.349 588 M HN -0.038 nan 8.290 nan 0.000 0.446 589 A N 1.343 124.236 122.820 0.121 0.000 2.019 589 A HA -0.141 4.205 4.320 0.043 0.000 0.219 589 A C 1.949 179.614 177.584 0.134 0.000 1.164 589 A CA 1.681 53.781 52.037 0.105 0.000 0.644 589 A CB -1.307 17.690 19.000 -0.004 0.000 0.805 589 A HN 0.809 nan 8.150 nan 0.000 0.449 590 I N -4.484 116.131 120.570 0.075 0.000 2.916 590 I HA -0.129 4.067 4.170 0.043 0.000 0.267 590 I C 1.446 177.422 176.117 -0.236 0.000 1.263 590 I CA 1.318 62.566 61.300 -0.087 0.000 1.471 590 I CB -0.579 37.315 38.000 -0.176 0.000 1.089 590 I HN 0.265 nan 8.210 nan 0.000 0.468 591 H N 1.461 120.610 119.070 0.132 0.000 2.586 591 H HA 0.501 5.082 4.556 0.041 0.000 0.273 591 H C 1.095 176.534 175.328 0.185 0.000 0.997 591 H CA 0.245 56.373 56.048 0.135 0.000 1.177 591 H CB 0.144 29.968 29.762 0.103 0.000 1.471 591 H HN 0.453 nan 8.280 nan 0.000 0.538 592 A N 1.604 124.557 122.820 0.222 0.000 2.287 592 A HA 0.533 4.879 4.320 0.043 0.000 0.273 592 A C 0.465 178.125 177.584 0.127 0.000 1.091 592 A CA -0.266 51.894 52.037 0.204 0.000 0.817 592 A CB 0.667 19.751 19.000 0.140 0.000 1.069 592 A HN 0.112 nan 8.150 nan 0.000 0.492 593 V N -3.175 116.777 119.914 0.063 0.000 3.040 593 V HA 0.956 5.101 4.120 0.043 0.000 0.312 593 V C -0.250 175.877 176.094 0.055 0.000 1.115 593 V CA -0.322 61.954 62.300 -0.040 0.000 0.998 593 V CB 1.276 32.922 31.823 -0.295 0.000 1.042 593 V HN 1.919 nan 8.190 nan 0.000 0.433 594 A N 3.813 126.659 122.820 0.044 0.000 2.414 594 A HA 0.983 5.329 4.320 0.043 0.000 0.306 594 A C -0.704 176.929 177.584 0.082 0.000 1.054 594 A CA -0.605 51.508 52.037 0.127 0.000 0.724 594 A CB 1.585 20.650 19.000 0.108 0.000 1.267 594 A HN 1.987 nan 8.150 nan 0.000 0.418 595 I N -1.069 119.602 120.570 0.168 0.000 2.828 595 I HA 0.733 4.928 4.170 0.043 0.000 0.302 595 I C -3.044 173.185 176.117 0.186 0.000 1.101 595 I CA -3.073 58.287 61.300 0.100 0.000 1.031 595 I CB 2.440 40.504 38.000 0.107 0.000 1.231 595 I HN 0.241 nan 8.210 nan 0.000 0.427 596 P HA 0.100 nan 4.420 nan 0.000 0.271 596 P C -0.338 177.267 177.300 0.507 0.000 1.218 596 P CA 0.049 63.253 63.100 0.175 0.000 0.780 596 P CB 0.905 32.535 31.700 -0.118 0.000 0.901 597 S N 0.756 116.748 115.700 0.486 0.000 2.624 597 S HA 0.173 4.669 4.470 0.043 0.000 0.263 597 S C 1.306 176.207 174.600 0.501 0.000 1.287 597 S CA 0.249 58.756 58.200 0.513 0.000 0.990 597 S CB -0.105 63.396 63.200 0.501 0.000 0.950 597 S HN 0.598 nan 8.310 nan 0.000 0.561 598 T N 0.423 115.183 114.554 0.343 0.000 3.107 598 T HA 0.310 4.685 4.350 0.043 0.000 0.249 598 T C 0.609 175.414 174.700 0.175 0.000 1.096 598 T CA -0.061 62.186 62.100 0.246 0.000 1.012 598 T CB -0.620 68.317 68.868 0.114 0.000 0.977 598 T HN 0.490 nan 8.240 nan 0.000 0.527 599 I N 3.405 124.069 120.570 0.156 0.000 2.517 599 I HA 0.235 4.431 4.170 0.043 0.000 0.285 599 I C -2.172 174.015 176.117 0.117 0.000 1.106 599 I CA -2.322 59.023 61.300 0.075 0.000 1.402 599 I CB 0.400 38.383 38.000 -0.028 0.000 1.399 599 I HN 0.011 nan 8.210 nan 0.000 0.535 600 P HA 0.035 nan 4.420 nan 0.000 0.268 600 P C 0.279 177.681 177.300 0.171 0.000 1.208 600 P CA -0.146 63.029 63.100 0.125 0.000 0.777 600 P CB 0.488 32.246 31.700 0.097 0.000 0.875 601 G N 1.425 110.300 108.800 0.126 0.000 2.634 601 G HA2 0.076 4.061 3.960 0.043 0.000 0.255 601 G HA3 0.076 4.061 3.960 0.043 0.000 0.255 601 G C 0.211 175.113 174.900 0.004 0.000 1.205 601 G CA -0.205 44.933 45.100 0.064 0.000 0.884 601 G HN 0.461 nan 8.290 nan 0.000 0.549 602 N N -0.760 117.794 118.700 -0.244 0.000 2.381 602 N HA 0.640 5.405 4.740 0.043 0.000 0.289 602 N C 0.029 175.493 175.510 -0.077 0.000 1.288 602 N CA 0.304 53.184 53.050 -0.284 0.000 0.960 602 N CB 1.323 39.455 38.487 -0.591 0.000 1.116 602 N HN 0.753 nan 8.380 nan 0.000 0.557 603 A N -1.201 121.591 122.820 -0.047 0.000 2.593 603 A HA 0.314 4.659 4.320 0.043 0.000 0.290 603 A C 0.033 177.646 177.584 0.050 0.000 1.126 603 A CA -0.577 51.479 52.037 0.031 0.000 0.695 603 A CB -0.009 19.021 19.000 0.049 0.000 1.290 603 A HN 0.680 nan 8.150 nan 0.000 0.414 604 Y N 0.447 120.745 120.300 -0.004 0.000 2.114 604 Y HA -0.110 4.465 4.550 0.042 0.000 0.282 604 Y C 0.993 176.889 175.900 -0.006 0.000 1.165 604 Y CA 2.625 60.725 58.100 -0.000 0.000 1.148 604 Y CB 0.131 38.599 38.460 0.013 0.000 0.972 604 Y HN 0.676 nan 8.280 nan 0.000 0.504 605 E N 1.855 122.050 120.200 -0.007 0.000 2.130 605 E HA 0.116 4.492 4.350 0.043 0.000 0.284 605 E C -0.743 175.826 176.600 -0.052 0.000 1.018 605 E CA -0.323 56.025 56.400 -0.087 0.000 0.817 605 E CB 0.413 30.121 29.700 0.014 0.000 1.078 605 E HN 0.375 nan 8.360 nan 0.000 0.396 606 E N 3.464 123.613 120.200 -0.086 0.000 2.404 606 E HA 0.160 4.535 4.350 0.043 0.000 0.261 606 E C -0.327 176.270 176.600 -0.005 0.000 1.074 606 E CA 0.136 56.504 56.400 -0.054 0.000 0.917 606 E CB 0.904 30.559 29.700 -0.074 0.000 0.965 606 E HN 0.451 nan 8.360 nan 0.000 0.433 607 L N 0.995 122.240 121.223 0.037 0.000 2.341 607 L HA 0.553 4.919 4.340 0.043 0.000 0.267 607 L C -0.155 176.791 176.870 0.127 0.000 1.009 607 L CA -1.188 53.694 54.840 0.070 0.000 0.819 607 L CB 1.727 43.837 42.059 0.085 0.000 1.323 607 L HN 0.515 nan 8.230 nan 0.000 0.425 608 A N 1.918 124.770 122.820 0.054 0.000 2.425 608 A HA 0.363 4.708 4.320 0.043 0.000 0.249 608 A C -0.176 177.345 177.584 -0.106 0.000 1.084 608 A CA -0.236 51.796 52.037 -0.009 0.000 0.781 608 A CB 0.280 19.260 19.000 -0.033 0.000 1.019 608 A HN 0.705 nan 8.150 nan 0.000 0.490 609 I N 1.216 121.566 120.570 -0.367 0.000 2.813 609 I HA -0.029 4.167 4.170 0.043 0.000 0.287 609 I C 0.088 176.036 176.117 -0.281 0.000 1.196 609 I CA 0.091 61.002 61.300 -0.648 0.000 1.421 609 I CB 0.495 38.017 38.000 -0.797 0.000 1.365 609 I HN 0.668 nan 8.210 nan 0.000 0.591 610 D N 7.152 127.424 120.400 -0.214 0.000 2.374 610 D HA 0.017 4.683 4.640 0.043 0.000 0.240 610 D C 0.822 177.046 176.300 -0.126 0.000 1.229 610 D CA -0.038 53.891 54.000 -0.118 0.000 0.895 610 D CB 0.816 41.578 40.800 -0.063 0.000 1.046 610 D HN 0.457 nan 8.370 nan 0.000 0.498 611 E N 2.754 122.888 120.200 -0.111 0.000 2.204 611 E HA -0.179 4.197 4.350 0.043 0.000 0.194 611 E C 1.347 177.898 176.600 -0.082 0.000 0.989 611 E CA 0.454 56.794 56.400 -0.100 0.000 0.824 611 E CB 0.212 29.866 29.700 -0.077 0.000 0.756 611 E HN 0.721 nan 8.360 nan 0.000 0.477 612 E N 0.818 120.975 120.200 -0.072 0.000 2.077 612 E HA -0.145 4.230 4.350 0.043 0.000 0.193 612 E C 1.956 178.506 176.600 -0.083 0.000 0.989 612 E CA 1.010 57.368 56.400 -0.071 0.000 0.800 612 E CB 0.040 29.705 29.700 -0.058 0.000 0.746 612 E HN 0.175 nan 8.360 nan 0.000 0.452 613 A N 0.395 123.171 122.820 -0.073 0.000 1.929 613 A HA -0.085 4.260 4.320 0.043 0.000 0.216 613 A C 2.366 179.907 177.584 -0.072 0.000 1.176 613 A CA 1.128 53.127 52.037 -0.063 0.000 0.628 613 A CB -0.505 18.478 19.000 -0.028 0.000 0.816 613 A HN 0.211 nan 8.150 nan 0.000 0.444 614 V N 0.070 119.928 119.914 -0.093 0.000 2.287 614 V HA -0.296 3.850 4.120 0.043 0.000 0.248 614 V C 3.067 179.121 176.094 -0.067 0.000 1.053 614 V CA 2.098 64.343 62.300 -0.092 0.000 1.027 614 V CB -1.319 30.426 31.823 -0.129 0.000 0.646 614 V HN 0.605 nan 8.190 nan 0.000 0.447 615 A N -0.113 122.659 122.820 -0.080 0.000 1.902 615 A HA -0.270 4.075 4.320 0.043 0.000 0.217 615 A C 2.227 179.730 177.584 -0.135 0.000 1.181 615 A CA 2.268 54.255 52.037 -0.083 0.000 0.623 615 A CB -0.536 18.419 19.000 -0.077 0.000 0.818 615 A HN 0.475 nan 8.150 nan 0.000 0.443 616 K N 0.340 120.627 120.400 -0.188 0.000 2.103 616 K HA -0.150 4.195 4.320 0.043 0.000 0.207 616 K C 1.624 177.963 176.600 -0.435 0.000 1.048 616 K CA 2.011 58.078 56.287 -0.367 0.000 0.930 616 K CB -0.235 32.027 32.500 -0.397 0.000 0.716 616 K HN 0.632 nan 8.250 nan 0.000 0.444 617 E N -0.414 119.674 120.200 -0.186 0.000 2.489 617 E HA -0.085 4.290 4.350 0.043 0.000 0.193 617 E C 1.614 178.178 176.600 -0.059 0.000 1.057 617 E CA -0.065 56.310 56.400 -0.041 0.000 0.866 617 E CB 0.223 29.982 29.700 0.098 0.000 0.916 617 E HN 0.419 nan 8.360 nan 0.000 0.500 618 Q N 0.986 120.748 119.800 -0.064 0.000 2.077 618 Q HA -0.206 4.160 4.340 0.043 0.000 0.206 618 Q C 2.181 178.150 176.000 -0.053 0.000 0.989 618 Q CA 2.144 57.929 55.803 -0.030 0.000 0.853 618 Q CB -0.039 28.687 28.738 -0.020 0.000 0.907 618 Q HN 0.250 nan 8.270 nan 0.000 0.418 619 S N 0.274 115.935 115.700 -0.065 0.000 2.447 619 S HA -0.117 4.378 4.470 0.043 0.000 0.233 619 S C 1.718 176.270 174.600 -0.080 0.000 1.006 619 S CA 0.960 59.132 58.200 -0.047 0.000 0.957 619 S CB -0.580 62.604 63.200 -0.026 0.000 0.773 619 S HN 0.608 nan 8.310 nan 0.000 0.507 620 I N -1.629 118.831 120.570 -0.182 0.000 3.904 620 I HA 0.441 4.637 4.170 0.043 0.000 0.333 620 I C 0.179 175.947 176.117 -0.581 0.000 1.361 620 I CA -0.349 60.695 61.300 -0.428 0.000 1.116 620 I CB 0.345 37.880 38.000 -0.774 0.000 1.028 620 I HN 0.067 nan 8.210 nan 0.000 0.398 621 S N 0.956 116.420 115.700 -0.393 0.000 2.902 621 S HA 0.156 4.652 4.470 0.043 0.000 0.250 621 S C 0.652 175.254 174.600 0.004 0.000 1.046 621 S CA -0.257 57.623 58.200 -0.534 0.000 1.069 621 S CB 0.040 62.988 63.200 -0.420 0.000 0.967 621 S HN 0.647 nan 8.310 nan 0.000 0.530 622 T N 0.564 115.148 114.554 0.051 0.000 2.860 622 T HA 0.345 4.721 4.350 0.043 0.000 0.299 622 T C 0.040 174.853 174.700 0.189 0.000 1.045 622 T CA -0.473 61.700 62.100 0.122 0.000 1.071 622 T CB 0.347 69.260 68.868 0.075 0.000 0.985 622 T HN 0.128 nan 8.240 nan 0.000 0.537 623 K N 2.889 123.383 120.400 0.156 0.000 2.448 623 K HA 0.184 4.529 4.320 0.043 0.000 0.278 623 K C -1.856 174.721 176.600 -0.038 0.000 1.009 623 K CA -1.126 55.234 56.287 0.123 0.000 0.995 623 K CB 0.050 32.671 32.500 0.202 0.000 0.917 623 K HN 0.571 nan 8.250 nan 0.000 0.481 624 P HA 0.145 nan 4.420 nan 0.000 0.274 624 P C -2.642 174.325 177.300 -0.554 0.000 1.246 624 P CA -1.430 61.448 63.100 -0.369 0.000 0.795 624 P CB -0.169 31.218 31.700 -0.522 0.000 1.006 625 P HA 0.164 nan 4.420 nan 0.000 0.268 625 P C -0.998 176.058 177.300 -0.406 0.000 1.205 625 P CA 0.507 63.427 63.100 -0.300 0.000 0.771 625 P CB 0.028 31.631 31.700 -0.161 0.000 0.858 626 Y N 0.577 120.908 120.300 0.051 0.000 2.509 626 Y HA 0.372 4.946 4.550 0.039 0.000 0.341 626 Y C 0.769 176.668 175.900 -0.002 0.000 1.038 626 Y CA -0.905 57.224 58.100 0.049 0.000 1.089 626 Y CB 1.471 39.958 38.460 0.044 0.000 1.241 626 Y HN 0.040 nan 8.280 nan 0.000 0.468 627 K N 2.725 123.194 120.400 0.116 0.000 2.284 627 K HA 0.257 4.602 4.320 0.043 0.000 0.287 627 K C -0.770 175.926 176.600 0.159 0.000 1.081 627 K CA -0.174 56.160 56.287 0.079 0.000 0.910 627 K CB 0.881 33.352 32.500 -0.048 0.000 1.088 627 K HN 0.813 nan 8.250 nan 0.000 0.478 628 E N 2.655 122.946 120.200 0.150 0.000 2.311 628 E HA 0.163 4.538 4.350 0.043 0.000 0.281 628 E C -1.078 175.594 176.600 0.120 0.000 0.905 628 E CA -0.661 55.828 56.400 0.147 0.000 0.778 628 E CB 1.517 31.290 29.700 0.121 0.000 1.240 628 E HN 0.336 nan 8.360 nan 0.000 0.410 629 R N 3.077 123.649 120.500 0.120 0.000 2.583 629 R HA -0.035 4.331 4.340 0.043 0.000 0.274 629 R C 1.365 177.706 176.300 0.068 0.000 0.998 629 R CA 0.557 56.710 56.100 0.089 0.000 1.081 629 R CB 0.567 30.920 30.300 0.087 0.000 0.940 629 R HN 0.565 nan 8.270 nan 0.000 0.413 630 K N 2.404 122.838 120.400 0.056 0.000 2.113 630 K HA -0.222 4.124 4.320 0.043 0.000 0.208 630 K C 0.572 177.194 176.600 0.037 0.000 1.047 630 K CA 2.082 58.397 56.287 0.045 0.000 0.928 630 K CB 0.135 32.658 32.500 0.038 0.000 0.716 630 K HN 0.568 nan 8.250 nan 0.000 0.446 631 D N 0.499 120.920 120.400 0.034 0.000 2.310 631 D HA -0.099 4.567 4.640 0.043 0.000 0.212 631 D C 1.037 177.348 176.300 0.018 0.000 0.965 631 D CA 0.922 54.937 54.000 0.024 0.000 0.879 631 D CB 0.131 40.944 40.800 0.023 0.000 0.921 631 D HN 0.407 nan 8.370 nan 0.000 0.510 632 E N -0.428 119.787 120.200 0.025 0.000 2.442 632 E HA 0.087 4.462 4.350 0.043 0.000 0.195 632 E C 0.714 177.321 176.600 0.012 0.000 1.030 632 E CA -0.177 56.230 56.400 0.012 0.000 0.869 632 E CB 0.480 30.194 29.700 0.024 0.000 0.857 632 E HN 0.243 nan 8.360 nan 0.000 0.505 633 L N 0.000 121.237 121.223 0.024 0.000 2.949 633 L HA 0.000 4.366 4.340 0.043 0.000 0.249 633 L CA 0.000 54.854 54.840 0.024 0.000 0.813 633 L CB 0.000 42.080 42.059 0.034 0.000 0.961 633 L HN 0.000 nan 8.230 nan 0.000 0.502