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 2w01_1_E DATA FIRST_RESID 434 DATA SEQUENCE KMGGDRRPIT ILTSDLRGFT STSEGLNPEE VVKVLNIYFG KMADVITHHG DATA SEQUENCE GTIDEFMGDG ILVLFGAPTS QQDDALRAVA CGVEMQLALR EVNQQVTGLG DATA SEQUENCE LQPLEMGIGI NTGEVVVGNI GSEKRTKYGV VGAQVNLTYR IESYTTGGQI DATA SEQUENCE FISSTTLEAA GDRVHVNGNR TVQPKGVKDP VVIWDVAGVG EPYNLSLAV 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 434 K HA 0.000 nan 4.320 nan 0.000 0.191 434 K C 0.000 176.598 176.600 -0.003 0.000 0.988 434 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 434 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 435 M N 0.199 119.801 119.600 0.004 0.000 2.171 435 M HA 0.253 4.733 4.480 0.000 0.000 0.260 435 M C 1.438 177.809 176.300 0.118 0.000 1.087 435 M CA 2.080 57.414 55.300 0.056 0.000 1.154 435 M CB -0.610 32.016 32.600 0.042 0.000 1.331 435 M HN 0.333 nan 8.290 nan 0.000 0.431 436 G N -0.614 108.230 108.800 0.074 0.000 2.672 436 G HA2 -0.197 3.763 3.960 0.000 0.000 0.324 436 G HA3 -0.197 3.763 3.960 0.000 0.000 0.324 436 G C 0.342 175.276 174.900 0.058 0.000 1.286 436 G CA 0.138 45.272 45.100 0.057 0.000 1.004 436 G HN 1.110 nan 8.290 nan 0.000 0.548 437 G N -0.447 108.378 108.800 0.041 0.000 2.378 437 G HA2 0.545 4.505 3.960 0.000 0.000 0.291 437 G HA3 0.545 4.505 3.960 0.000 0.000 0.291 437 G C -1.623 173.288 174.900 0.018 0.000 1.421 437 G CA 0.811 45.924 45.100 0.023 0.000 1.154 437 G HN 0.747 nan 8.290 nan 0.000 0.590 438 D N 0.419 120.829 120.400 0.017 0.000 2.433 438 D HA 0.629 5.269 4.640 0.000 0.000 0.236 438 D C -0.096 176.207 176.300 0.004 0.000 1.026 438 D CA -0.715 53.295 54.000 0.017 0.000 0.884 438 D CB 1.980 42.799 40.800 0.032 0.000 1.384 438 D HN 0.363 nan 8.370 nan 0.000 0.477 439 R N 2.216 122.719 120.500 0.006 0.000 2.310 439 R HA 0.619 4.959 4.340 0.000 0.000 0.324 439 R C -0.774 175.531 176.300 0.009 0.000 0.955 439 R CA -0.676 55.426 56.100 0.003 0.000 0.830 439 R CB 0.591 30.893 30.300 0.002 0.000 1.154 439 R HN 0.609 nan 8.270 nan 0.000 0.458 440 R N 2.810 123.316 120.500 0.009 0.000 2.707 440 R HA 0.552 4.892 4.340 0.000 0.000 0.272 440 R C -3.040 173.269 176.300 0.016 0.000 1.011 440 R CA -2.327 53.782 56.100 0.015 0.000 0.893 440 R CB 1.508 31.822 30.300 0.023 0.000 1.233 440 R HN 0.338 nan 8.270 nan 0.000 0.464 441 P HA 0.163 nan 4.420 nan 0.000 0.267 441 P C -0.731 176.588 177.300 0.031 0.000 1.205 441 P CA -0.052 63.061 63.100 0.022 0.000 0.765 441 P CB 0.475 32.187 31.700 0.021 0.000 0.828 442 I N -1.610 118.981 120.570 0.035 0.000 3.102 442 I HA 0.618 4.788 4.170 0.000 0.000 0.310 442 I C -1.052 175.101 176.117 0.060 0.000 1.246 442 I CA -0.776 60.556 61.300 0.053 0.000 0.979 442 I CB 2.467 40.496 38.000 0.048 0.000 1.267 442 I HN -0.026 nan 8.210 nan 0.000 0.451 443 T N 3.890 118.503 114.554 0.099 0.000 2.794 443 T HA 0.701 5.051 4.350 0.000 0.000 0.280 443 T C -0.439 174.356 174.700 0.159 0.000 0.987 443 T CA -0.181 61.982 62.100 0.104 0.000 0.993 443 T CB 0.992 69.905 68.868 0.075 0.000 0.939 443 T HN 0.379 nan 8.240 nan 0.000 0.449 444 I N 3.579 124.210 120.570 0.102 0.000 2.433 444 I HA 0.559 4.729 4.170 0.000 0.000 0.292 444 I C -0.625 175.542 176.117 0.083 0.000 1.001 444 I CA -0.777 60.571 61.300 0.080 0.000 1.119 444 I CB 1.816 39.815 38.000 -0.001 0.000 1.289 444 I HN 0.354 nan 8.210 nan 0.000 0.438 445 L N 5.194 126.491 121.223 0.122 0.000 2.365 445 L HA 0.752 5.092 4.340 0.000 0.000 0.273 445 L C -0.777 176.119 176.870 0.043 0.000 1.000 445 L CA 0.011 54.919 54.840 0.113 0.000 0.819 445 L CB 2.124 44.335 42.059 0.253 0.000 1.284 445 L HN 0.627 nan 8.230 nan 0.000 0.418 446 T N 2.231 116.793 114.554 0.013 0.000 2.971 446 T HA 0.594 4.944 4.350 0.000 0.000 0.304 446 T C -1.029 173.728 174.700 0.095 0.000 1.038 446 T CA -0.353 61.751 62.100 0.007 0.000 1.007 446 T CB 1.221 69.952 68.868 -0.227 0.000 1.055 446 T HN 0.781 nan 8.240 nan 0.000 0.451 447 S N 3.462 119.265 115.700 0.172 0.000 2.607 447 S HA 0.925 5.395 4.470 0.000 0.000 0.303 447 S C -1.348 173.393 174.600 0.235 0.000 1.086 447 S CA -0.752 57.570 58.200 0.204 0.000 0.995 447 S CB 2.157 65.510 63.200 0.254 0.000 1.084 447 S HN 0.867 nan 8.310 nan 0.000 0.507 448 D N -0.001 120.506 120.400 0.178 0.000 2.599 448 D HA 0.245 4.885 4.640 0.000 0.000 0.252 448 D C -1.225 175.094 176.300 0.031 0.000 1.232 448 D CA -0.809 53.274 54.000 0.138 0.000 0.819 448 D CB 0.757 41.649 40.800 0.153 0.000 1.401 448 D HN 0.524 nan 8.370 nan 0.000 0.429 449 L N 1.641 122.835 121.223 -0.049 0.000 2.475 449 L HA 0.316 4.656 4.340 0.000 0.000 0.253 449 L C 0.539 177.405 176.870 -0.006 0.000 1.137 449 L CA -0.883 53.873 54.840 -0.140 0.000 1.058 449 L CB 0.096 41.918 42.059 -0.394 0.000 1.382 449 L HN 0.149 nan 8.230 nan 0.000 0.416 450 R N 2.635 123.141 120.500 0.010 0.000 4.470 450 R HA -0.177 4.163 4.340 0.000 0.000 0.158 450 R C 1.207 177.533 176.300 0.042 0.000 0.332 450 R CA 0.877 56.994 56.100 0.029 0.000 0.887 450 R CB -1.072 29.240 30.300 0.020 0.000 0.993 450 R HN 0.930 nan 8.270 nan 0.000 0.256 451 G N 1.842 110.671 108.800 0.050 0.000 2.143 451 G HA2 -0.369 3.591 3.960 0.000 0.000 0.248 451 G HA3 -0.369 3.591 3.960 0.000 0.000 0.248 451 G C 0.443 175.384 174.900 0.068 0.000 0.991 451 G CA 0.241 45.365 45.100 0.040 0.000 0.689 451 G HN 0.590 nan 8.290 nan 0.000 0.522 452 F N 2.107 122.017 119.950 -0.067 0.000 2.146 452 F HA -0.029 4.498 4.527 0.000 0.000 0.298 452 F C 2.834 178.598 175.800 -0.060 0.000 1.096 452 F CA 2.710 60.660 58.000 -0.083 0.000 1.275 452 F CB -0.547 38.371 39.000 -0.137 0.000 1.008 452 F HN 0.345 nan 8.300 nan 0.000 0.480 453 T N -1.902 112.591 114.554 -0.101 0.000 2.720 453 T HA -0.221 4.129 4.350 0.000 0.000 0.268 453 T C 2.300 176.875 174.700 -0.207 0.000 1.037 453 T CA 1.866 63.861 62.100 -0.175 0.000 1.144 453 T CB -1.212 67.629 68.868 -0.044 0.000 0.864 453 T HN 0.378 nan 8.240 nan 0.000 0.444 454 S N 0.905 116.523 115.700 -0.136 0.000 2.387 454 S HA -0.095 4.375 4.470 0.000 0.000 0.226 454 S C 2.200 176.705 174.600 -0.159 0.000 1.026 454 S CA 1.325 59.452 58.200 -0.122 0.000 0.972 454 S CB -1.438 61.721 63.200 -0.069 0.000 0.814 454 S HN 0.580 nan 8.310 nan 0.000 0.477 455 T N 3.227 117.669 114.554 -0.187 0.000 2.665 455 T HA -0.160 4.190 4.350 0.000 0.000 0.268 455 T C 2.305 176.818 174.700 -0.311 0.000 1.035 455 T CA 2.080 64.061 62.100 -0.199 0.000 1.151 455 T CB -0.924 67.864 68.868 -0.134 0.000 0.862 455 T HN 0.813 nan 8.240 nan 0.000 0.438 456 S N 1.549 116.904 115.700 -0.575 0.000 2.400 456 S HA -0.187 4.283 4.470 0.000 0.000 0.232 456 S C 1.852 176.290 174.600 -0.271 0.000 1.025 456 S CA 1.501 59.361 58.200 -0.568 0.000 0.993 456 S CB -0.476 62.267 63.200 -0.763 0.000 0.808 456 S HN 0.462 nan 8.310 nan 0.000 0.478 457 E N 1.492 121.568 120.200 -0.207 0.000 2.267 457 E HA 0.018 4.368 4.350 0.000 0.000 0.197 457 E C 1.707 178.252 176.600 -0.092 0.000 0.998 457 E CA 1.115 57.441 56.400 -0.123 0.000 0.830 457 E CB -0.603 29.038 29.700 -0.099 0.000 0.751 457 E HN 0.722 nan 8.360 nan 0.000 0.491 458 G N -0.891 107.851 108.800 -0.097 0.000 3.434 458 G HA2 0.269 4.229 3.960 0.000 0.000 0.258 458 G HA3 0.269 4.229 3.960 0.000 0.000 0.258 458 G C -0.073 174.793 174.900 -0.057 0.000 1.128 458 G CA -0.286 44.775 45.100 -0.064 0.000 0.792 458 G HN 0.002 nan 8.290 nan 0.000 0.539 459 L N -0.085 121.094 121.223 -0.074 0.000 2.333 459 L HA 0.371 4.711 4.340 0.000 0.000 0.269 459 L C -0.245 176.603 176.870 -0.037 0.000 1.010 459 L CA -1.195 53.615 54.840 -0.051 0.000 0.818 459 L CB 2.098 44.123 42.059 -0.056 0.000 1.306 459 L HN 0.015 nan 8.230 nan 0.000 0.430 460 N N 2.065 120.756 118.700 -0.015 0.000 2.454 460 N HA 0.048 4.788 4.740 0.000 0.000 0.260 460 N C -1.791 173.719 175.510 -0.000 0.000 1.218 460 N CA -0.812 52.234 53.050 -0.006 0.000 0.904 460 N CB 1.043 39.532 38.487 0.002 0.000 1.065 460 N HN 0.273 nan 8.380 nan 0.000 0.462 461 P HA -0.182 nan 4.420 nan 0.000 0.216 461 P C 0.359 177.673 177.300 0.023 0.000 1.150 461 P CA 1.462 64.567 63.100 0.007 0.000 0.843 461 P CB 0.174 31.878 31.700 0.006 0.000 0.787 462 E N -0.174 120.039 120.200 0.022 0.000 2.072 462 E HA -0.174 4.176 4.350 0.000 0.000 0.191 462 E C 2.026 178.647 176.600 0.035 0.000 0.985 462 E CA 0.895 57.312 56.400 0.028 0.000 0.801 462 E CB -0.326 29.387 29.700 0.021 0.000 0.750 462 E HN 0.432 nan 8.360 nan 0.000 0.452 463 E N 0.388 120.609 120.200 0.034 0.000 2.110 463 E HA -0.162 4.188 4.350 0.000 0.000 0.193 463 E C 2.180 178.829 176.600 0.082 0.000 0.988 463 E CA 1.037 57.465 56.400 0.047 0.000 0.804 463 E CB 0.090 29.815 29.700 0.042 0.000 0.745 463 E HN 0.075 nan 8.360 nan 0.000 0.458 464 V N 0.662 120.631 119.914 0.090 0.000 2.379 464 V HA -0.198 3.922 4.120 0.000 0.000 0.245 464 V C 2.297 178.484 176.094 0.155 0.000 1.044 464 V CA 1.123 63.521 62.300 0.163 0.000 1.036 464 V CB -0.216 31.643 31.823 0.060 0.000 0.664 464 V HN 0.123 nan 8.190 nan 0.000 0.453 465 V N -0.291 119.681 119.914 0.097 0.000 2.295 465 V HA -0.228 3.892 4.120 0.000 0.000 0.246 465 V C 2.597 178.729 176.094 0.064 0.000 1.049 465 V CA 1.765 64.118 62.300 0.088 0.000 1.024 465 V CB -0.670 31.196 31.823 0.073 0.000 0.648 465 V HN 0.432 nan 8.190 nan 0.000 0.447 466 K N 0.189 120.619 120.400 0.049 0.000 2.063 466 K HA -0.111 4.209 4.320 0.000 0.000 0.208 466 K C 1.974 178.573 176.600 -0.002 0.000 1.048 466 K CA 1.246 57.549 56.287 0.027 0.000 0.928 466 K CB -1.166 31.349 32.500 0.025 0.000 0.713 466 K HN 0.367 nan 8.250 nan 0.000 0.442 467 V N 0.789 120.699 119.914 -0.007 0.000 2.343 467 V HA -0.203 3.917 4.120 0.000 0.000 0.247 467 V C 2.086 178.069 176.094 -0.185 0.000 1.051 467 V CA 1.269 63.514 62.300 -0.091 0.000 1.036 467 V CB -0.402 31.362 31.823 -0.099 0.000 0.654 467 V HN 0.109 nan 8.190 nan 0.000 0.451 468 L N 0.281 121.403 121.223 -0.168 0.000 2.093 468 L HA -0.112 4.228 4.340 0.000 0.000 0.208 468 L C 2.093 178.816 176.870 -0.244 0.000 1.085 468 L CA 1.760 56.401 54.840 -0.332 0.000 0.755 468 L CB -1.525 40.436 42.059 -0.163 0.000 0.904 468 L HN 0.417 nan 8.230 nan 0.000 0.435 469 N N -0.494 118.186 118.700 -0.034 0.000 2.120 469 N HA -0.184 4.556 4.740 0.000 0.000 0.188 469 N C 1.912 177.413 175.510 -0.014 0.000 1.024 469 N CA 1.104 54.173 53.050 0.031 0.000 0.852 469 N CB -0.133 38.383 38.487 0.049 0.000 1.003 469 N HN 0.271 nan 8.380 nan 0.000 0.424 470 I N -0.100 120.447 120.570 -0.039 0.000 2.226 470 I HA -0.283 3.887 4.170 0.000 0.000 0.245 470 I C 2.203 178.291 176.117 -0.049 0.000 1.100 470 I CA 1.032 62.310 61.300 -0.037 0.000 1.374 470 I CB -0.228 37.749 38.000 -0.038 0.000 1.057 470 I HN 0.232 nan 8.210 nan 0.000 0.413 471 Y N 1.143 121.289 120.300 -0.256 0.000 2.153 471 Y HA -0.233 4.317 4.550 0.000 0.000 0.289 471 Y C 2.207 177.966 175.900 -0.235 0.000 1.127 471 Y CA 1.354 59.270 58.100 -0.308 0.000 1.131 471 Y CB -0.519 37.633 38.460 -0.514 0.000 0.995 471 Y HN -0.038 nan 8.280 nan 0.000 0.505 472 F N 0.780 120.494 119.950 -0.394 0.000 2.161 472 F HA -0.056 4.471 4.527 0.000 0.000 0.300 472 F C 2.705 178.290 175.800 -0.358 0.000 1.089 472 F CA 1.205 58.842 58.000 -0.605 0.000 1.282 472 F CB -1.445 37.083 39.000 -0.786 0.000 1.010 472 F HN 0.184 nan 8.300 nan 0.000 0.485 473 G N 0.003 108.786 108.800 -0.028 0.000 2.476 473 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 473 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 473 G C 1.944 176.832 174.900 -0.021 0.000 1.164 473 G CA 0.828 45.925 45.100 -0.006 0.000 0.768 473 G HN 0.161 nan 8.290 nan 0.000 0.560 474 K N -0.405 119.956 120.400 -0.065 0.000 2.044 474 K HA 0.144 4.464 4.320 0.000 0.000 0.204 474 K C 2.620 179.189 176.600 -0.052 0.000 1.049 474 K CA 0.472 56.729 56.287 -0.050 0.000 0.945 474 K CB -0.496 31.973 32.500 -0.052 0.000 0.724 474 K HN 0.184 nan 8.250 nan 0.000 0.440 475 M N 1.045 120.559 119.600 -0.144 0.000 2.073 475 M HA -0.120 4.360 4.480 0.000 0.000 0.258 475 M C 2.348 178.668 176.300 0.034 0.000 1.070 475 M CA 1.690 56.923 55.300 -0.112 0.000 1.103 475 M CB -1.457 30.947 32.600 -0.326 0.000 1.321 475 M HN 0.127 nan 8.290 nan 0.000 0.405 476 A N 0.009 122.874 122.820 0.077 0.000 1.908 476 A HA -0.214 4.106 4.320 0.000 0.000 0.218 476 A C 1.936 179.583 177.584 0.105 0.000 1.181 476 A CA 2.159 54.285 52.037 0.148 0.000 0.627 476 A CB -0.922 18.212 19.000 0.223 0.000 0.818 476 A HN 0.422 nan 8.150 nan 0.000 0.445 477 D N -0.262 120.181 120.400 0.072 0.000 2.160 477 D HA -0.164 4.476 4.640 0.000 0.000 0.189 477 D C 2.051 178.417 176.300 0.109 0.000 1.003 477 D CA 1.817 55.857 54.000 0.066 0.000 0.846 477 D CB -0.574 40.243 40.800 0.028 0.000 0.949 477 D HN 0.192 nan 8.370 nan 0.000 0.446 478 V N 0.689 120.671 119.914 0.114 0.000 2.287 478 V HA -0.234 3.886 4.120 0.000 0.000 0.248 478 V C 2.507 178.795 176.094 0.323 0.000 1.053 478 V CA 1.386 63.811 62.300 0.208 0.000 1.027 478 V CB -0.431 31.487 31.823 0.158 0.000 0.646 478 V HN 0.211 nan 8.190 nan 0.000 0.447 479 I N -0.285 120.421 120.570 0.228 0.000 2.286 479 I HA -0.218 3.952 4.170 0.000 0.000 0.248 479 I C 2.520 178.747 176.117 0.185 0.000 1.115 479 I CA 1.719 63.153 61.300 0.223 0.000 1.392 479 I CB -0.608 37.465 38.000 0.121 0.000 1.065 479 I HN 0.287 nan 8.210 nan 0.000 0.418 480 T N -0.879 113.761 114.554 0.144 0.000 2.737 480 T HA -0.228 4.122 4.350 0.000 0.000 0.265 480 T C 1.941 176.713 174.700 0.119 0.000 1.038 480 T CA 1.339 63.496 62.100 0.096 0.000 1.144 480 T CB -0.409 68.508 68.868 0.082 0.000 0.866 480 T HN 0.443 nan 8.240 nan 0.000 0.434 481 H N 0.686 119.783 119.070 0.046 0.000 2.319 481 H HA -0.128 4.428 4.556 0.000 0.000 0.297 481 H C 1.449 176.737 175.328 -0.068 0.000 1.097 481 H CA 1.815 57.845 56.048 -0.030 0.000 1.285 481 H CB -0.181 29.541 29.762 -0.067 0.000 1.368 481 H HN 0.470 nan 8.280 nan 0.000 0.495 482 H N -0.690 118.459 119.070 0.131 0.000 2.572 482 H HA 0.138 4.694 4.556 0.000 0.000 0.278 482 H C 1.280 176.746 175.328 0.230 0.000 1.050 482 H CA 0.537 56.668 56.048 0.139 0.000 1.168 482 H CB -0.186 29.705 29.762 0.215 0.000 1.316 482 H HN 0.647 nan 8.280 nan 0.000 0.610 483 G N 0.426 109.326 108.800 0.166 0.000 2.225 483 G HA2 -0.258 3.703 3.960 0.000 0.000 0.267 483 G HA3 -0.258 3.703 3.960 0.000 0.000 0.267 483 G C 0.632 175.534 174.900 0.003 0.000 1.024 483 G CA 0.205 45.363 45.100 0.096 0.000 0.784 483 G HN 0.725 nan 8.290 nan 0.000 0.507 484 G N -0.757 107.945 108.800 -0.164 0.000 2.400 484 G HA2 0.674 4.634 3.960 0.000 0.000 0.301 484 G HA3 0.674 4.634 3.960 0.000 0.000 0.301 484 G C 0.286 174.945 174.900 -0.401 0.000 1.154 484 G CA 0.515 45.150 45.100 -0.775 0.000 0.852 484 G HN 1.238 nan 8.290 nan 0.000 0.511 485 T N 0.688 115.013 114.554 -0.383 0.000 2.733 485 T HA 0.429 4.779 4.350 0.000 0.000 0.294 485 T C 0.360 174.935 174.700 -0.208 0.000 0.956 485 T CA -0.646 61.328 62.100 -0.209 0.000 0.987 485 T CB 0.166 68.969 68.868 -0.108 0.000 0.920 485 T HN 0.300 nan 8.240 nan 0.000 0.470 486 I N 5.063 125.513 120.570 -0.199 0.000 2.483 486 I HA 0.083 4.253 4.170 0.000 0.000 0.291 486 I C 1.248 177.220 176.117 -0.241 0.000 1.112 486 I CA -0.140 61.010 61.300 -0.251 0.000 1.350 486 I CB 0.390 38.155 38.000 -0.391 0.000 1.419 486 I HN 0.781 nan 8.210 nan 0.000 0.523 487 D N 5.505 125.800 120.400 -0.175 0.000 2.087 487 D HA -0.074 4.566 4.640 0.000 0.000 0.201 487 D C 0.572 176.767 176.300 -0.173 0.000 0.980 487 D CA 1.346 55.273 54.000 -0.122 0.000 0.849 487 D CB 0.412 41.171 40.800 -0.068 0.000 1.001 487 D HN 0.693 nan 8.370 nan 0.000 0.452 488 E N -1.217 118.884 120.200 -0.166 0.000 2.367 488 E HA 0.274 4.624 4.350 0.000 0.000 0.273 488 E C -1.222 175.267 176.600 -0.184 0.000 0.903 488 E CA -0.812 55.471 56.400 -0.194 0.000 0.764 488 E CB 1.144 30.809 29.700 -0.058 0.000 1.252 488 E HN -0.110 nan 8.360 nan 0.000 0.446 489 F N 1.572 121.426 119.950 -0.159 0.000 2.391 489 F HA 0.360 4.887 4.527 0.000 0.000 0.359 489 F C -0.051 175.695 175.800 -0.089 0.000 1.122 489 F CA -0.944 56.880 58.000 -0.294 0.000 1.120 489 F CB 1.039 39.575 39.000 -0.773 0.000 1.142 489 F HN 0.356 nan 8.300 nan 0.000 0.483 490 M N 3.125 122.882 119.600 0.261 0.000 2.006 490 M HA 0.555 5.035 4.480 0.000 0.000 0.314 490 M C 0.707 177.170 176.300 0.271 0.000 0.926 490 M CA -0.360 55.069 55.300 0.216 0.000 0.906 490 M CB 1.273 33.979 32.600 0.177 0.000 1.422 490 M HN 0.743 nan 8.290 nan 0.000 0.397 491 G N 2.776 111.735 108.800 0.264 0.000 2.815 491 G HA2 -0.374 3.586 3.960 0.000 0.000 0.326 491 G HA3 -0.374 3.586 3.960 0.000 0.000 0.326 491 G C 0.417 175.541 174.900 0.373 0.000 1.191 491 G CA 0.898 46.153 45.100 0.258 0.000 0.965 491 G HN 0.883 nan 8.290 nan 0.000 0.564 492 D N 1.853 122.435 120.400 0.303 0.000 2.402 492 D HA 0.478 5.118 4.640 0.000 0.000 0.216 492 D C 0.999 177.509 176.300 0.349 0.000 1.128 492 D CA 1.036 55.196 54.000 0.268 0.000 0.833 492 D CB -0.198 40.687 40.800 0.142 0.000 0.971 492 D HN 0.889 nan 8.370 nan 0.000 0.503 493 G N -0.029 109.028 108.800 0.429 0.000 2.491 493 G HA2 0.667 4.627 3.960 0.000 0.000 0.327 493 G HA3 0.667 4.627 3.960 0.000 0.000 0.327 493 G C -0.669 174.555 174.900 0.539 0.000 1.189 493 G CA -0.875 44.480 45.100 0.426 0.000 0.956 493 G HN 0.187 nan 8.290 nan 0.000 0.491 494 I N -0.097 120.746 120.570 0.455 0.000 2.582 494 I HA 0.342 4.512 4.170 0.000 0.000 0.292 494 I C -1.189 175.067 176.117 0.230 0.000 1.066 494 I CA -0.850 60.687 61.300 0.396 0.000 1.053 494 I CB 2.297 40.565 38.000 0.447 0.000 1.241 494 I HN 0.288 nan 8.210 nan 0.000 0.421 495 L N 7.723 129.030 121.223 0.139 0.000 2.287 495 L HA 0.742 5.082 4.340 0.000 0.000 0.287 495 L C -0.864 176.004 176.870 -0.004 0.000 1.022 495 L CA -0.371 54.508 54.840 0.064 0.000 0.814 495 L CB 1.596 43.707 42.059 0.086 0.000 1.217 495 L HN 0.489 nan 8.230 nan 0.000 0.420 496 V N 6.443 126.352 119.914 -0.010 0.000 2.680 496 V HA 0.621 4.741 4.120 0.000 0.000 0.309 496 V C -1.102 174.925 176.094 -0.112 0.000 1.052 496 V CA -0.688 61.558 62.300 -0.090 0.000 0.908 496 V CB 2.044 33.796 31.823 -0.119 0.000 1.001 496 V HN 0.720 nan 8.190 nan 0.000 0.431 497 L N 6.122 127.214 121.223 -0.218 0.000 2.296 497 L HA 0.571 4.911 4.340 0.000 0.000 0.286 497 L C -1.155 175.507 176.870 -0.347 0.000 1.023 497 L CA -0.238 54.509 54.840 -0.155 0.000 0.812 497 L CB 1.412 43.427 42.059 -0.072 0.000 1.223 497 L HN 0.597 nan 8.230 nan 0.000 0.421 498 F N 2.287 122.244 119.950 0.011 0.000 2.307 498 F HA 0.564 5.091 4.527 0.000 0.000 0.369 498 F C 0.926 176.737 175.800 0.018 0.000 1.076 498 F CA -0.254 57.755 58.000 0.016 0.000 1.149 498 F CB 1.436 40.439 39.000 0.006 0.000 1.410 498 F HN 0.691 nan 8.300 nan 0.000 0.481 499 G N 1.130 110.004 108.800 0.125 0.000 3.468 499 G HA2 0.236 4.197 3.960 0.000 0.000 0.219 499 G HA3 0.236 4.197 3.960 0.000 0.000 0.219 499 G C -0.338 174.607 174.900 0.076 0.000 0.968 499 G CA -0.002 45.156 45.100 0.097 0.000 0.851 499 G HN 0.794 nan 8.290 nan 0.000 0.524 500 A N 0.831 123.699 122.820 0.079 0.000 2.350 500 A HA 0.873 5.193 4.320 0.000 0.000 0.324 500 A C -1.193 176.479 177.584 0.146 0.000 1.118 500 A CA -0.989 51.131 52.037 0.139 0.000 0.783 500 A CB 2.096 21.191 19.000 0.159 0.000 1.236 500 A HN -0.012 nan 8.150 nan 0.000 0.457 501 P HA 0.010 nan 4.420 nan 0.000 0.217 501 P C 0.722 178.049 177.300 0.044 0.000 1.153 501 P CA 1.037 64.191 63.100 0.090 0.000 0.843 501 P CB -0.419 31.234 31.700 -0.079 0.000 0.794 502 T N -1.095 113.468 114.554 0.015 0.000 2.888 502 T HA 0.328 4.678 4.350 0.000 0.000 0.301 502 T C 0.237 174.961 174.700 0.039 0.000 1.001 502 T CA -0.357 61.754 62.100 0.018 0.000 1.147 502 T CB 0.386 69.257 68.868 0.006 0.000 0.931 502 T HN -0.043 nan 8.240 nan 0.000 0.541 503 S N 2.454 118.178 115.700 0.040 0.000 2.513 503 S HA 0.527 4.997 4.470 0.000 0.000 0.299 503 S C -0.946 173.680 174.600 0.043 0.000 1.087 503 S CA -0.774 57.455 58.200 0.049 0.000 1.012 503 S CB 1.134 64.360 63.200 0.043 0.000 1.044 503 S HN 0.833 nan 8.310 nan 0.000 0.485 504 Q N 1.640 121.471 119.800 0.051 0.000 2.544 504 Q HA 0.292 4.632 4.340 0.000 0.000 0.291 504 Q C 0.249 176.271 176.000 0.037 0.000 1.068 504 Q CA -0.939 54.890 55.803 0.043 0.000 0.785 504 Q CB 1.318 30.088 28.738 0.053 0.000 1.481 504 Q HN 0.643 nan 8.270 nan 0.000 0.430 505 Q N 0.962 120.778 119.800 0.028 0.000 2.029 505 Q HA -0.218 4.122 4.340 0.000 0.000 0.209 505 Q C 0.663 176.675 176.000 0.021 0.000 0.999 505 Q CA 2.161 57.976 55.803 0.020 0.000 0.857 505 Q CB -0.128 28.619 28.738 0.015 0.000 0.926 505 Q HN 0.616 nan 8.270 nan 0.000 0.415 506 D N -0.600 119.818 120.400 0.031 0.000 2.615 506 D HA 0.023 4.663 4.640 0.000 0.000 0.236 506 D C -0.209 176.108 176.300 0.029 0.000 1.233 506 D CA -0.126 53.891 54.000 0.029 0.000 0.829 506 D CB 0.061 40.889 40.800 0.048 0.000 1.024 506 D HN -0.005 nan 8.370 nan 0.000 0.490 507 D N 1.175 121.601 120.400 0.043 0.000 2.149 507 D HA -0.148 4.492 4.640 0.000 0.000 0.198 507 D C 1.958 178.233 176.300 -0.041 0.000 0.990 507 D CA 1.701 55.745 54.000 0.073 0.000 0.839 507 D CB -0.021 40.850 40.800 0.118 0.000 0.948 507 D HN 0.469 nan 8.370 nan 0.000 0.460 508 A N 0.126 122.911 122.820 -0.059 0.000 1.970 508 A HA -0.037 4.284 4.320 0.000 0.000 0.216 508 A C 2.089 179.559 177.584 -0.190 0.000 1.170 508 A CA 0.570 52.540 52.037 -0.112 0.000 0.645 508 A CB -0.321 18.643 19.000 -0.061 0.000 0.816 508 A HN 0.211 nan 8.150 nan 0.000 0.447 509 L N -0.332 120.798 121.223 -0.154 0.000 2.127 509 L HA 0.057 4.397 4.340 0.000 0.000 0.203 509 L C 2.353 179.052 176.870 -0.284 0.000 1.080 509 L CA 1.439 56.181 54.840 -0.163 0.000 0.768 509 L CB -0.528 41.508 42.059 -0.038 0.000 0.924 509 L HN 0.282 nan 8.230 nan 0.000 0.444 510 R N -0.223 120.134 120.500 -0.239 0.000 2.103 510 R HA -0.187 4.153 4.340 0.000 0.000 0.242 510 R C 2.200 178.034 176.300 -0.777 0.000 1.142 510 R CA 1.412 57.319 56.100 -0.321 0.000 0.960 510 R CB -0.797 29.473 30.300 -0.049 0.000 0.858 510 R HN 0.524 nan 8.270 nan 0.000 0.439 511 A N 0.621 122.778 122.820 -1.105 0.000 1.902 511 A HA -0.117 4.203 4.320 0.000 0.000 0.217 511 A C 2.368 179.550 177.584 -0.670 0.000 1.181 511 A CA 1.498 52.703 52.037 -1.388 0.000 0.623 511 A CB -0.399 18.042 19.000 -0.933 0.000 0.818 511 A HN 0.131 nan 8.150 nan 0.000 0.443 512 V N -0.405 119.218 119.914 -0.484 0.000 2.407 512 V HA -0.137 3.983 4.120 0.000 0.000 0.245 512 V C 3.029 178.887 176.094 -0.393 0.000 1.041 512 V CA 1.586 63.687 62.300 -0.332 0.000 1.040 512 V CB -1.183 30.498 31.823 -0.237 0.000 0.671 512 V HN 0.597 nan 8.190 nan 0.000 0.455 513 A N -0.845 121.638 122.820 -0.562 0.000 1.908 513 A HA -0.323 3.997 4.320 0.000 0.000 0.218 513 A C 2.426 179.532 177.584 -0.797 0.000 1.181 513 A CA 2.271 53.870 52.037 -0.731 0.000 0.627 513 A CB -1.252 16.908 19.000 -1.400 0.000 0.818 513 A HN 0.599 nan 8.150 nan 0.000 0.445 514 C N -0.686 118.066 119.300 -0.913 0.000 2.432 514 C HA 0.002 4.462 4.460 0.000 0.000 0.277 514 C C 2.984 177.796 174.990 -0.297 0.000 1.249 514 C CA 1.255 59.855 59.018 -0.698 0.000 1.725 514 C CB -1.613 25.965 27.740 -0.271 0.000 2.028 514 C HN 0.636 nan 8.230 nan 0.000 0.477 515 G N -0.145 108.513 108.800 -0.236 0.000 2.442 515 G HA2 -0.170 3.790 3.960 0.000 0.000 0.219 515 G HA3 -0.170 3.790 3.960 0.000 0.000 0.219 515 G C 1.677 176.521 174.900 -0.093 0.000 1.141 515 G CA 1.485 46.519 45.100 -0.110 0.000 0.763 515 G HN 0.480 nan 8.290 nan 0.000 0.554 516 V N 0.339 120.170 119.914 -0.139 0.000 2.323 516 V HA -0.089 4.031 4.120 0.000 0.000 0.244 516 V C 2.520 178.583 176.094 -0.052 0.000 1.041 516 V CA 2.106 64.354 62.300 -0.086 0.000 1.025 516 V CB -0.396 31.373 31.823 -0.091 0.000 0.656 516 V HN 0.490 nan 8.190 nan 0.000 0.451 517 E N -0.155 120.002 120.200 -0.072 0.000 2.110 517 E HA -0.224 4.126 4.350 0.000 0.000 0.193 517 E C 2.223 178.834 176.600 0.018 0.000 0.988 517 E CA 1.451 57.854 56.400 0.006 0.000 0.804 517 E CB -0.165 29.590 29.700 0.092 0.000 0.745 517 E HN 0.545 nan 8.360 nan 0.000 0.458 518 M N 0.110 119.713 119.600 0.004 0.000 2.080 518 M HA -0.238 4.242 4.480 0.000 0.000 0.260 518 M C 2.392 178.712 176.300 0.033 0.000 1.068 518 M CA 1.446 56.763 55.300 0.029 0.000 1.109 518 M CB -0.274 32.353 32.600 0.044 0.000 1.342 518 M HN 0.072 nan 8.290 nan 0.000 0.405 519 Q N 0.253 120.063 119.800 0.018 0.000 2.061 519 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 519 Q C 2.213 178.221 176.000 0.014 0.000 0.984 519 Q CA 1.448 57.261 55.803 0.016 0.000 0.846 519 Q CB -0.644 28.093 28.738 -0.001 0.000 0.902 519 Q HN 0.407 nan 8.270 nan 0.000 0.421 520 L N 0.520 121.749 121.223 0.010 0.000 2.012 520 L HA -0.134 4.206 4.340 0.000 0.000 0.210 520 L C 2.377 179.256 176.870 0.015 0.000 1.073 520 L CA 1.973 56.821 54.840 0.013 0.000 0.748 520 L CB -1.480 40.590 42.059 0.018 0.000 0.891 520 L HN 0.153 nan 8.230 nan 0.000 0.431 521 A N -1.214 121.618 122.820 0.019 0.000 2.019 521 A HA -0.176 4.144 4.320 0.000 0.000 0.219 521 A C 2.297 179.890 177.584 0.016 0.000 1.164 521 A CA 1.134 53.179 52.037 0.015 0.000 0.644 521 A CB -0.724 18.285 19.000 0.015 0.000 0.805 521 A HN 0.377 nan 8.150 nan 0.000 0.449 522 L N -0.799 120.441 121.223 0.028 0.000 2.187 522 L HA -0.207 4.133 4.340 0.000 0.000 0.213 522 L C 2.648 179.524 176.870 0.009 0.000 1.100 522 L CA 1.562 56.423 54.840 0.034 0.000 0.765 522 L CB -0.449 41.634 42.059 0.040 0.000 0.904 522 L HN 0.480 nan 8.230 nan 0.000 0.437 523 R N -0.432 120.071 120.500 0.005 0.000 2.073 523 R HA -0.224 4.116 4.340 0.000 0.000 0.234 523 R C 2.114 178.411 176.300 -0.004 0.000 1.134 523 R CA 1.491 57.590 56.100 -0.002 0.000 0.952 523 R CB -0.192 30.108 30.300 0.000 0.000 0.850 523 R HN 0.176 nan 8.270 nan 0.000 0.433 524 E N 0.484 120.682 120.200 -0.002 0.000 2.077 524 E HA -0.154 4.196 4.350 0.000 0.000 0.193 524 E C 1.906 178.501 176.600 -0.008 0.000 0.989 524 E CA 1.297 57.694 56.400 -0.005 0.000 0.800 524 E CB -0.278 29.419 29.700 -0.005 0.000 0.746 524 E HN 0.205 nan 8.360 nan 0.000 0.452 525 V N 0.578 120.489 119.914 -0.006 0.000 2.343 525 V HA -0.231 3.889 4.120 0.000 0.000 0.247 525 V C 1.654 177.733 176.094 -0.026 0.000 1.051 525 V CA 2.261 64.554 62.300 -0.012 0.000 1.036 525 V CB -0.568 31.259 31.823 0.007 0.000 0.654 525 V HN 0.195 nan 8.190 nan 0.000 0.451 526 N N 0.218 118.902 118.700 -0.027 0.000 2.309 526 N HA -0.152 4.588 4.740 0.000 0.000 0.182 526 N C 1.919 177.414 175.510 -0.025 0.000 1.018 526 N CA 1.842 54.871 53.050 -0.035 0.000 0.876 526 N CB -0.361 38.105 38.487 -0.034 0.000 0.972 526 N HN 0.713 nan 8.380 nan 0.000 0.434 527 Q N 0.661 120.450 119.800 -0.017 0.000 2.050 527 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 527 Q C 2.022 178.014 176.000 -0.014 0.000 0.980 527 Q CA 1.322 57.118 55.803 -0.013 0.000 0.840 527 Q CB -0.122 28.611 28.738 -0.009 0.000 0.898 527 Q HN 0.448 nan 8.270 nan 0.000 0.424 528 Q N -0.296 119.495 119.800 -0.015 0.000 2.084 528 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 528 Q C 2.207 178.195 176.000 -0.019 0.000 0.978 528 Q CA 1.528 57.322 55.803 -0.015 0.000 0.844 528 Q CB 0.024 28.752 28.738 -0.016 0.000 0.898 528 Q HN 0.210 nan 8.270 nan 0.000 0.426 529 V N -0.116 119.779 119.914 -0.030 0.000 2.307 529 V HA -0.250 3.870 4.120 0.000 0.000 0.245 529 V C 2.204 178.285 176.094 -0.021 0.000 1.045 529 V CA 2.093 64.371 62.300 -0.037 0.000 1.024 529 V CB -0.668 31.113 31.823 -0.070 0.000 0.651 529 V HN 0.409 nan 8.190 nan 0.000 0.449 530 T N 0.295 114.837 114.554 -0.020 0.000 2.737 530 T HA -0.095 4.255 4.350 0.000 0.000 0.265 530 T C 1.626 176.322 174.700 -0.007 0.000 1.038 530 T CA 1.510 63.603 62.100 -0.012 0.000 1.144 530 T CB -0.505 68.355 68.868 -0.013 0.000 0.866 530 T HN 0.609 nan 8.240 nan 0.000 0.434 531 G N 0.238 109.034 108.800 -0.008 0.000 3.094 531 G HA2 0.078 4.038 3.960 0.000 0.000 0.208 531 G HA3 0.078 4.038 3.960 0.000 0.000 0.208 531 G C 1.022 175.920 174.900 -0.003 0.000 1.189 531 G CA 0.115 45.212 45.100 -0.005 0.000 0.856 531 G HN 0.393 nan 8.290 nan 0.000 0.510 532 L N -0.613 120.609 121.223 -0.002 0.000 2.693 532 L HA 0.398 4.738 4.340 0.000 0.000 0.235 532 L C 1.750 178.623 176.870 0.005 0.000 1.127 532 L CA 1.024 55.865 54.840 0.001 0.000 0.914 532 L CB 0.484 42.543 42.059 0.001 0.000 1.193 532 L HN 0.265 nan 8.230 nan 0.000 0.502 533 G N 0.122 108.924 108.800 0.004 0.000 2.142 533 G HA2 -0.217 3.743 3.960 0.000 0.000 0.225 533 G HA3 -0.217 3.743 3.960 0.000 0.000 0.225 533 G C -0.102 174.804 174.900 0.010 0.000 1.015 533 G CA 0.350 45.454 45.100 0.006 0.000 0.716 533 G HN 0.224 nan 8.290 nan 0.000 0.508 534 L N -1.086 120.144 121.223 0.011 0.000 2.333 534 L HA 0.629 4.969 4.340 0.000 0.000 0.263 534 L C 0.397 177.276 176.870 0.015 0.000 1.014 534 L CA -1.400 53.452 54.840 0.021 0.000 0.820 534 L CB 1.743 43.823 42.059 0.034 0.000 1.352 534 L HN 0.051 nan 8.230 nan 0.000 0.421 535 Q N 2.728 122.544 119.800 0.026 0.000 2.364 535 Q HA 0.226 4.566 4.340 0.000 0.000 0.267 535 Q C -2.270 173.731 176.000 0.001 0.000 0.999 535 Q CA -1.139 54.675 55.803 0.017 0.000 0.886 535 Q CB 0.580 29.335 28.738 0.028 0.000 1.243 535 Q HN 0.143 nan 8.270 nan 0.000 0.415 536 P HA -0.009 nan 4.420 nan 0.000 0.269 536 P C -0.645 176.620 177.300 -0.059 0.000 1.209 536 P CA 0.165 63.241 63.100 -0.039 0.000 0.776 536 P CB 0.502 32.184 31.700 -0.029 0.000 0.876 537 L N 2.255 123.406 121.223 -0.120 0.000 2.452 537 L HA 0.224 4.564 4.340 0.000 0.000 0.267 537 L C 1.230 178.031 176.870 -0.116 0.000 1.188 537 L CA 0.021 54.752 54.840 -0.181 0.000 0.821 537 L CB -0.043 41.810 42.059 -0.343 0.000 1.102 537 L HN 0.458 nan 8.230 nan 0.000 0.470 538 E N 2.865 123.003 120.200 -0.103 0.000 2.288 538 E HA 0.633 4.983 4.350 0.000 0.000 0.268 538 E C -0.973 175.586 176.600 -0.068 0.000 0.885 538 E CA -0.874 55.487 56.400 -0.065 0.000 0.767 538 E CB 2.958 32.640 29.700 -0.031 0.000 1.220 538 E HN 0.499 nan 8.360 nan 0.000 0.427 539 M N 1.535 121.115 119.600 -0.034 0.000 2.464 539 M HA 0.639 5.119 4.480 0.000 0.000 0.308 539 M C -1.239 175.074 176.300 0.022 0.000 1.127 539 M CA -0.392 54.904 55.300 -0.007 0.000 0.913 539 M CB 2.244 34.864 32.600 0.032 0.000 1.689 539 M HN 0.734 nan 8.290 nan 0.000 0.445 540 G N 3.944 112.773 108.800 0.048 0.000 2.473 540 G HA2 0.804 4.764 3.960 0.000 0.000 0.321 540 G HA3 0.804 4.764 3.960 0.000 0.000 0.321 540 G C -1.575 173.379 174.900 0.090 0.000 1.200 540 G CA -0.749 44.388 45.100 0.062 0.000 0.963 540 G HN 0.771 nan 8.290 nan 0.000 0.483 541 I N 0.306 120.928 120.570 0.087 0.000 2.569 541 I HA 0.544 4.714 4.170 0.000 0.000 0.290 541 I C 0.244 176.435 176.117 0.123 0.000 1.088 541 I CA -0.840 60.517 61.300 0.095 0.000 1.047 541 I CB 2.699 40.739 38.000 0.066 0.000 1.237 541 I HN 0.643 nan 8.210 nan 0.000 0.421 542 G N 6.477 115.347 108.800 0.117 0.000 2.452 542 G HA2 0.840 4.800 3.960 0.000 0.000 0.324 542 G HA3 0.840 4.800 3.960 0.000 0.000 0.324 542 G C -1.060 173.883 174.900 0.072 0.000 1.214 542 G CA -0.442 44.738 45.100 0.132 0.000 0.947 542 G HN 0.461 nan 8.290 nan 0.000 0.478 543 I N 1.615 122.233 120.570 0.079 0.000 2.534 543 I HA 0.322 4.492 4.170 0.000 0.000 0.288 543 I C -1.000 175.146 176.117 0.047 0.000 1.077 543 I CA -0.906 60.421 61.300 0.045 0.000 1.051 543 I CB 2.526 40.538 38.000 0.020 0.000 1.234 543 I HN 0.406 nan 8.210 nan 0.000 0.425 544 N N 2.987 121.704 118.700 0.030 0.000 2.265 544 N HA 0.573 5.313 4.740 0.000 0.000 0.300 544 N C -1.447 174.080 175.510 0.029 0.000 1.148 544 N CA -0.266 52.803 53.050 0.031 0.000 0.772 544 N CB 2.418 40.919 38.487 0.024 0.000 1.434 544 N HN 0.448 nan 8.380 nan 0.000 0.481 545 T N 0.951 115.522 114.554 0.028 0.000 2.847 545 T HA 0.776 5.126 4.350 0.000 0.000 0.291 545 T C -0.237 174.477 174.700 0.024 0.000 0.998 545 T CA -0.571 61.545 62.100 0.026 0.000 0.967 545 T CB 0.974 69.853 68.868 0.017 0.000 0.954 545 T HN 0.645 nan 8.240 nan 0.000 0.441 546 G N 1.644 110.458 108.800 0.023 0.000 2.731 546 G HA2 0.586 4.546 3.960 0.000 0.000 0.309 546 G HA3 0.586 4.546 3.960 0.000 0.000 0.309 546 G C -1.633 173.277 174.900 0.018 0.000 1.273 546 G CA -0.730 44.382 45.100 0.020 0.000 0.798 546 G HN 0.471 nan 8.290 nan 0.000 0.509 547 E N 0.089 120.298 120.200 0.015 0.000 2.227 547 E HA 0.482 4.832 4.350 0.000 0.000 0.282 547 E C -0.424 176.181 176.600 0.008 0.000 1.015 547 E CA -0.407 56.000 56.400 0.012 0.000 0.823 547 E CB 2.198 31.904 29.700 0.010 0.000 1.081 547 E HN 0.746 nan 8.360 nan 0.000 0.396 548 V N -0.601 119.315 119.914 0.003 0.000 2.971 548 V HA 0.460 4.580 4.120 0.000 0.000 0.309 548 V C -0.374 175.710 176.094 -0.016 0.000 1.130 548 V CA -1.048 61.248 62.300 -0.006 0.000 0.964 548 V CB 1.779 33.595 31.823 -0.012 0.000 1.029 548 V HN 0.302 nan 8.190 nan 0.000 0.427 549 V N 4.073 123.973 119.914 -0.024 0.000 2.488 549 V HA 0.538 4.658 4.120 0.000 0.000 0.277 549 V C 0.203 176.254 176.094 -0.071 0.000 1.046 549 V CA -0.039 62.241 62.300 -0.034 0.000 0.986 549 V CB 1.067 32.873 31.823 -0.028 0.000 0.989 549 V HN 0.833 nan 8.190 nan 0.000 0.475 550 V N 2.952 122.818 119.914 -0.081 0.000 2.769 550 V HA 1.077 5.197 4.120 0.000 0.000 0.312 550 V C 0.354 176.364 176.094 -0.139 0.000 1.061 550 V CA -0.065 62.134 62.300 -0.167 0.000 0.931 550 V CB 1.303 33.037 31.823 -0.149 0.000 1.010 550 V HN 1.226 nan 8.190 nan 0.000 0.433 551 G N 1.921 110.564 108.800 -0.261 0.000 2.339 551 G HA2 0.122 4.082 3.960 0.000 0.000 0.302 551 G HA3 0.122 4.082 3.960 0.000 0.000 0.302 551 G C -1.619 173.241 174.900 -0.066 0.000 1.425 551 G CA -1.031 44.028 45.100 -0.069 0.000 0.899 551 G HN 0.650 nan 8.290 nan 0.000 0.619 552 N N 0.261 119.018 118.700 0.096 0.000 2.442 552 N HA 0.443 5.183 4.740 0.000 0.000 0.265 552 N C -0.445 175.086 175.510 0.035 0.000 1.138 552 N CA -0.143 52.971 53.050 0.107 0.000 0.956 552 N CB 0.870 39.439 38.487 0.138 0.000 1.067 552 N HN 0.243 nan 8.380 nan 0.000 0.474 553 I N 1.109 121.690 120.570 0.018 0.000 2.730 553 I HA 0.588 4.758 4.170 0.000 0.000 0.298 553 I C 0.782 176.902 176.117 0.006 0.000 1.089 553 I CA -0.214 61.086 61.300 -0.000 0.000 1.041 553 I CB 1.419 39.404 38.000 -0.024 0.000 1.235 553 I HN 0.749 nan 8.210 nan 0.000 0.423 554 G N 3.617 112.419 108.800 0.003 0.000 2.293 554 G HA2 0.042 4.002 3.960 0.000 0.000 0.282 554 G HA3 0.042 4.002 3.960 0.000 0.000 0.282 554 G C -0.258 174.645 174.900 0.004 0.000 1.299 554 G CA -0.012 45.090 45.100 0.004 0.000 1.018 554 G HN 0.749 nan 8.290 nan 0.000 0.478 555 S N -0.700 115.003 115.700 0.004 0.000 2.140 555 S HA 0.545 5.015 4.470 0.000 0.000 0.218 555 S C 1.121 175.724 174.600 0.005 0.000 1.282 555 S CA 0.931 59.133 58.200 0.004 0.000 1.050 555 S CB 0.342 63.544 63.200 0.003 0.000 0.907 555 S HN 0.769 nan 8.310 nan 0.000 0.420 556 E N 0.408 120.610 120.200 0.005 0.000 2.228 556 E HA 0.161 4.511 4.350 0.000 0.000 0.197 556 E C 1.925 178.528 176.600 0.004 0.000 0.909 556 E CA -0.030 56.372 56.400 0.005 0.000 0.911 556 E CB -0.139 29.563 29.700 0.004 0.000 0.887 556 E HN 0.402 nan 8.360 nan 0.000 0.481 557 K N 0.543 120.945 120.400 0.003 0.000 2.365 557 K HA 0.040 4.360 4.320 0.000 0.000 0.199 557 K C 0.937 177.539 176.600 0.003 0.000 1.045 557 K CA 0.410 56.699 56.287 0.003 0.000 0.962 557 K CB 0.426 32.927 32.500 0.003 0.000 0.759 557 K HN -0.143 nan 8.250 nan 0.000 0.469 558 R N 1.041 121.544 120.500 0.004 0.000 2.680 558 R HA 0.068 4.408 4.340 0.000 0.000 0.278 558 R C -1.542 174.763 176.300 0.008 0.000 1.582 558 R CA 0.028 56.131 56.100 0.005 0.000 1.177 558 R CB 1.239 31.542 30.300 0.004 0.000 1.232 558 R HN -0.167 nan 8.270 nan 0.000 0.528 559 T N 3.395 117.956 114.554 0.012 0.000 2.929 559 T HA 0.253 4.603 4.350 0.000 0.000 0.331 559 T C -0.201 174.519 174.700 0.032 0.000 1.120 559 T CA -0.439 61.673 62.100 0.019 0.000 0.973 559 T CB 0.203 69.084 68.868 0.022 0.000 1.036 559 T HN 0.270 nan 8.240 nan 0.000 0.502 560 K N 3.559 123.977 120.400 0.029 0.000 2.168 560 K HA 0.140 4.460 4.320 0.000 0.000 0.258 560 K C -0.847 175.805 176.600 0.087 0.000 1.010 560 K CA -0.463 55.850 56.287 0.043 0.000 0.929 560 K CB 0.553 33.062 32.500 0.015 0.000 0.998 560 K HN 0.675 nan 8.250 nan 0.000 0.479 561 Y N 1.443 121.720 120.300 -0.039 0.000 2.535 561 Y HA 0.349 4.899 4.550 0.000 0.000 0.349 561 Y C 0.064 175.942 175.900 -0.036 0.000 0.992 561 Y CA -0.162 57.915 58.100 -0.037 0.000 1.248 561 Y CB 0.377 38.809 38.460 -0.046 0.000 1.124 561 Y HN 0.622 nan 8.280 nan 0.000 0.520 562 G N 3.323 111.937 108.800 -0.310 0.000 2.735 562 G HA2 0.619 4.580 3.960 0.000 0.000 0.301 562 G HA3 0.619 4.580 3.960 0.000 0.000 0.301 562 G C -1.513 173.202 174.900 -0.308 0.000 1.279 562 G CA -0.716 44.232 45.100 -0.253 0.000 1.019 562 G HN 0.718 nan 8.290 nan 0.000 0.497 563 V N -2.193 117.619 119.914 -0.170 0.000 2.656 563 V HA 0.826 4.946 4.120 0.000 0.000 0.307 563 V C -0.579 175.480 176.094 -0.058 0.000 1.051 563 V CA -0.983 61.241 62.300 -0.126 0.000 0.893 563 V CB 1.250 33.016 31.823 -0.095 0.000 0.999 563 V HN 0.609 nan 8.190 nan 0.000 0.426 564 V N 2.459 122.344 119.914 -0.048 0.000 2.680 564 V HA 1.071 5.191 4.120 0.000 0.000 0.309 564 V C 0.584 176.675 176.094 -0.005 0.000 1.052 564 V CA 0.302 62.591 62.300 -0.019 0.000 0.908 564 V CB 1.048 32.857 31.823 -0.022 0.000 1.001 564 V HN 1.798 nan 8.190 nan 0.000 0.431 565 G N 2.023 110.830 108.800 0.012 0.000 2.326 565 G HA2 0.484 4.444 3.960 0.000 0.000 0.413 565 G HA3 0.484 4.444 3.960 0.000 0.000 0.413 565 G C 0.332 175.252 174.900 0.032 0.000 1.444 565 G CA 0.018 45.127 45.100 0.016 0.000 1.002 565 G HN 1.280 nan 8.290 nan 0.000 0.649 566 A N -0.444 122.394 122.820 0.030 0.000 2.084 566 A HA -0.055 4.265 4.320 0.000 0.000 0.221 566 A C 2.106 179.719 177.584 0.048 0.000 1.161 566 A CA 2.515 54.575 52.037 0.038 0.000 0.653 566 A CB -0.238 18.779 19.000 0.029 0.000 0.802 566 A HN 0.602 nan 8.150 nan 0.000 0.457 567 Q N -0.844 118.980 119.800 0.040 0.000 2.354 567 Q HA 0.039 4.379 4.340 0.000 0.000 0.203 567 Q C 2.177 178.200 176.000 0.039 0.000 0.933 567 Q CA 1.015 56.839 55.803 0.036 0.000 0.901 567 Q CB -0.247 28.506 28.738 0.024 0.000 1.007 567 Q HN 0.537 nan 8.270 nan 0.000 0.495 568 V N 1.271 121.217 119.914 0.054 0.000 2.323 568 V HA -0.221 3.899 4.120 0.000 0.000 0.244 568 V C 1.685 177.876 176.094 0.161 0.000 1.041 568 V CA 1.777 64.119 62.300 0.071 0.000 1.025 568 V CB -0.636 31.250 31.823 0.104 0.000 0.656 568 V HN 0.356 nan 8.190 nan 0.000 0.451 569 N N 0.104 118.918 118.700 0.189 0.000 2.120 569 N HA -0.171 4.569 4.740 0.000 0.000 0.188 569 N C 1.708 177.339 175.510 0.203 0.000 1.024 569 N CA 1.195 54.392 53.050 0.244 0.000 0.852 569 N CB -0.219 38.347 38.487 0.133 0.000 1.003 569 N HN 0.349 nan 8.380 nan 0.000 0.424 570 L N 0.705 121.998 121.223 0.116 0.000 2.046 570 L HA -0.141 4.199 4.340 0.000 0.000 0.208 570 L C 2.409 179.329 176.870 0.084 0.000 1.077 570 L CA 1.743 56.637 54.840 0.091 0.000 0.747 570 L CB -1.208 40.884 42.059 0.054 0.000 0.896 570 L HN 0.194 nan 8.230 nan 0.000 0.432 571 T N -1.832 112.741 114.554 0.031 0.000 2.720 571 T HA -0.284 4.066 4.350 0.000 0.000 0.268 571 T C 1.852 176.515 174.700 -0.062 0.000 1.037 571 T CA 1.938 64.013 62.100 -0.042 0.000 1.144 571 T CB -0.558 68.253 68.868 -0.095 0.000 0.864 571 T HN 0.459 nan 8.240 nan 0.000 0.444 572 Y N 1.672 122.019 120.300 0.080 0.000 2.128 572 Y HA -0.037 4.513 4.550 0.000 0.000 0.284 572 Y C 2.892 178.843 175.900 0.085 0.000 1.154 572 Y CA 1.761 59.908 58.100 0.079 0.000 1.149 572 Y CB -0.475 38.021 38.460 0.059 0.000 0.976 572 Y HN 0.225 nan 8.280 nan 0.000 0.505 573 R N -0.566 120.086 120.500 0.253 0.000 2.096 573 R HA -0.165 4.175 4.340 0.000 0.000 0.235 573 R C 1.947 178.416 176.300 0.281 0.000 1.127 573 R CA 1.449 57.678 56.100 0.216 0.000 0.968 573 R CB -0.493 29.922 30.300 0.192 0.000 0.861 573 R HN 0.264 nan 8.270 nan 0.000 0.440 574 I N 1.371 122.060 120.570 0.198 0.000 2.208 574 I HA -0.251 3.919 4.170 0.000 0.000 0.245 574 I C 2.427 178.701 176.117 0.263 0.000 1.097 574 I CA 1.405 62.807 61.300 0.171 0.000 1.363 574 I CB -1.119 36.938 38.000 0.094 0.000 1.051 574 I HN 0.265 nan 8.210 nan 0.000 0.413 575 E N 0.853 121.186 120.200 0.222 0.000 2.216 575 E HA -0.125 4.225 4.350 0.000 0.000 0.192 575 E C 2.149 178.870 176.600 0.202 0.000 0.988 575 E CA 1.166 57.698 56.400 0.219 0.000 0.834 575 E CB 0.256 30.051 29.700 0.158 0.000 0.772 575 E HN 0.557 nan 8.360 nan 0.000 0.479 576 S N -0.630 115.154 115.700 0.141 0.000 2.453 576 S HA -0.100 4.370 4.470 0.000 0.000 0.231 576 S C 1.501 176.037 174.600 -0.106 0.000 1.005 576 S CA 0.305 58.500 58.200 -0.008 0.000 0.949 576 S CB -0.620 62.512 63.200 -0.114 0.000 0.774 576 S HN 0.278 nan 8.310 nan 0.000 0.510 577 Y N 2.037 122.395 120.300 0.096 0.000 2.553 577 Y HA 0.283 4.833 4.550 0.000 0.000 0.303 577 Y C 1.301 177.387 175.900 0.311 0.000 1.194 577 Y CA 0.126 58.289 58.100 0.106 0.000 1.305 577 Y CB -0.436 37.961 38.460 -0.105 0.000 1.045 577 Y HN 0.183 nan 8.280 nan 0.000 0.514 578 T N 0.488 115.265 114.554 0.371 0.000 2.875 578 T HA 0.343 4.693 4.350 0.000 0.000 0.284 578 T C 0.485 175.272 174.700 0.145 0.000 0.995 578 T CA -0.483 61.798 62.100 0.302 0.000 1.060 578 T CB 0.674 69.691 68.868 0.249 0.000 0.967 578 T HN 0.281 nan 8.240 nan 0.000 0.476 579 T N 0.876 115.479 114.554 0.082 0.000 2.876 579 T HA 0.697 5.047 4.350 0.000 0.000 0.277 579 T C 0.799 175.505 174.700 0.010 0.000 0.997 579 T CA -0.768 61.357 62.100 0.041 0.000 0.966 579 T CB 0.574 69.461 68.868 0.031 0.000 1.312 579 T HN 0.632 nan 8.240 nan 0.000 0.598 580 G N -1.348 107.453 108.800 0.002 0.000 2.432 580 G HA2 0.407 4.367 3.960 0.000 0.000 0.239 580 G HA3 0.407 4.367 3.960 0.000 0.000 0.239 580 G C 1.210 176.098 174.900 -0.020 0.000 1.291 580 G CA -0.091 45.004 45.100 -0.008 0.000 0.863 580 G HN 1.962 nan 8.290 nan 0.000 0.560 581 G N -0.022 108.766 108.800 -0.020 0.000 2.168 581 G HA2 -0.276 3.684 3.960 0.000 0.000 0.263 581 G HA3 -0.276 3.684 3.960 0.000 0.000 0.263 581 G C 0.472 175.341 174.900 -0.053 0.000 0.977 581 G CA 1.053 46.136 45.100 -0.028 0.000 0.659 581 G HN 1.090 nan 8.290 nan 0.000 0.533 582 Q N -0.246 119.510 119.800 -0.074 0.000 2.257 582 Q HA 0.745 5.085 4.340 0.000 0.000 0.262 582 Q C -0.495 175.420 176.000 -0.142 0.000 0.997 582 Q CA -1.171 54.541 55.803 -0.151 0.000 0.873 582 Q CB 1.176 29.767 28.738 -0.244 0.000 1.312 582 Q HN 0.432 nan 8.270 nan 0.000 0.450 583 I N 2.687 123.145 120.570 -0.186 0.000 2.447 583 I HA 0.361 4.531 4.170 0.000 0.000 0.287 583 I C -1.252 174.793 176.117 -0.120 0.000 1.023 583 I CA -0.715 60.529 61.300 -0.094 0.000 1.083 583 I CB 1.255 39.227 38.000 -0.046 0.000 1.245 583 I HN 0.539 nan 8.210 nan 0.000 0.434 584 F N 6.952 126.936 119.950 0.056 0.000 2.411 584 F HA 0.588 5.115 4.527 0.000 0.000 0.352 584 F C 0.224 176.064 175.800 0.067 0.000 1.123 584 F CA -1.027 57.013 58.000 0.065 0.000 1.044 584 F CB 1.580 40.618 39.000 0.063 0.000 1.135 584 F HN 0.256 nan 8.300 nan 0.000 0.461 585 I N 0.474 121.243 120.570 0.332 0.000 2.646 585 I HA 0.715 4.886 4.170 0.000 0.000 0.299 585 I C -0.073 176.191 176.117 0.246 0.000 1.036 585 I CA -0.828 60.600 61.300 0.214 0.000 1.074 585 I CB 2.080 40.161 38.000 0.135 0.000 1.258 585 I HN 0.500 nan 8.210 nan 0.000 0.430 586 S N 3.278 119.076 115.700 0.164 0.000 2.600 586 S HA 0.197 4.667 4.470 0.000 0.000 0.265 586 S C 0.942 175.690 174.600 0.247 0.000 1.325 586 S CA -0.103 58.195 58.200 0.163 0.000 1.002 586 S CB 1.435 64.686 63.200 0.086 0.000 0.921 586 S HN 0.755 nan 8.310 nan 0.000 0.554 587 S N 1.014 116.886 115.700 0.287 0.000 2.383 587 S HA -0.115 4.355 4.470 0.000 0.000 0.229 587 S C 2.166 176.816 174.600 0.084 0.000 1.030 587 S CA 1.756 60.114 58.200 0.263 0.000 1.002 587 S CB -1.083 62.285 63.200 0.280 0.000 0.829 587 S HN 0.985 nan 8.310 nan 0.000 0.467 588 T N -0.666 113.929 114.554 0.068 0.000 2.915 588 T HA -0.070 4.280 4.350 0.000 0.000 0.269 588 T C 1.733 176.437 174.700 0.007 0.000 1.071 588 T CA 1.660 63.777 62.100 0.028 0.000 1.132 588 T CB -0.807 68.078 68.868 0.029 0.000 0.878 588 T HN 0.318 nan 8.240 nan 0.000 0.479 589 T N 1.704 116.268 114.554 0.017 0.000 2.904 589 T HA 0.236 4.586 4.350 0.000 0.000 0.267 589 T C 1.815 176.484 174.700 -0.053 0.000 1.059 589 T CA 0.441 62.534 62.100 -0.012 0.000 1.137 589 T CB -0.301 68.567 68.868 0.001 0.000 0.879 589 T HN 0.233 nan 8.240 nan 0.000 0.467 590 L N 0.747 121.927 121.223 -0.072 0.000 2.023 590 L HA -0.063 4.277 4.340 0.000 0.000 0.205 590 L C 2.771 179.550 176.870 -0.151 0.000 1.073 590 L CA 1.543 56.279 54.840 -0.173 0.000 0.745 590 L CB -0.353 41.484 42.059 -0.370 0.000 0.900 590 L HN 0.282 nan 8.230 nan 0.000 0.435 591 E N -0.180 119.952 120.200 -0.113 0.000 2.068 591 E HA -0.331 4.019 4.350 0.000 0.000 0.207 591 E C 1.949 178.513 176.600 -0.060 0.000 1.032 591 E CA 1.856 58.211 56.400 -0.076 0.000 0.839 591 E CB -0.151 29.527 29.700 -0.038 0.000 0.758 591 E HN 0.603 nan 8.360 nan 0.000 0.457 592 A N 0.443 123.234 122.820 -0.047 0.000 2.016 592 A HA 0.092 4.412 4.320 0.000 0.000 0.217 592 A C 2.158 179.714 177.584 -0.047 0.000 1.162 592 A CA 1.343 53.358 52.037 -0.036 0.000 0.662 592 A CB -0.097 18.891 19.000 -0.021 0.000 0.812 592 A HN 0.292 nan 8.150 nan 0.000 0.450 593 A N -1.290 121.489 122.820 -0.069 0.000 2.081 593 A HA 0.469 4.789 4.320 0.000 0.000 0.214 593 A C 1.569 179.105 177.584 -0.079 0.000 1.158 593 A CA 1.319 53.309 52.037 -0.078 0.000 0.724 593 A CB -0.895 18.042 19.000 -0.105 0.000 0.826 593 A HN 2.040 nan 8.150 nan 0.000 0.463 594 G N 0.225 108.971 108.800 -0.091 0.000 2.782 594 G HA2 -0.205 3.755 3.960 0.000 0.000 0.228 594 G HA3 -0.205 3.755 3.960 0.000 0.000 0.228 594 G C -0.049 174.782 174.900 -0.114 0.000 1.372 594 G CA 0.375 45.422 45.100 -0.089 0.000 0.862 594 G HN 0.822 nan 8.290 nan 0.000 0.547 595 D N -0.839 119.503 120.400 -0.096 0.000 2.363 595 D HA 0.091 4.731 4.640 0.000 0.000 0.226 595 D C 1.943 178.169 176.300 -0.124 0.000 1.020 595 D CA 0.638 54.581 54.000 -0.095 0.000 0.892 595 D CB 0.002 40.775 40.800 -0.046 0.000 0.900 595 D HN 0.567 nan 8.370 nan 0.000 0.531 596 R N 0.035 120.449 120.500 -0.143 0.000 2.285 596 R HA 0.066 4.406 4.340 0.000 0.000 0.213 596 R C 0.014 176.026 176.300 -0.480 0.000 1.068 596 R CA 0.265 56.222 56.100 -0.239 0.000 1.004 596 R CB 0.056 30.297 30.300 -0.098 0.000 0.873 596 R HN 0.150 nan 8.270 nan 0.000 0.467 597 V N 2.005 121.713 119.914 -0.343 0.000 2.427 597 V HA 0.038 4.158 4.120 0.000 0.000 0.268 597 V C -0.167 175.753 176.094 -0.291 0.000 1.046 597 V CA -0.305 61.809 62.300 -0.310 0.000 0.970 597 V CB 0.546 32.257 31.823 -0.187 0.000 1.001 597 V HN 0.266 nan 8.190 nan 0.000 0.476 598 H N 3.118 122.171 119.070 -0.029 0.000 2.604 598 H HA 0.573 5.129 4.556 0.000 0.000 0.306 598 H C -0.056 175.273 175.328 0.002 0.000 1.075 598 H CA -0.728 55.310 56.048 -0.017 0.000 1.357 598 H CB 1.405 31.165 29.762 -0.004 0.000 1.426 598 H HN 0.615 nan 8.280 nan 0.000 0.470 599 V N 0.951 120.942 119.914 0.129 0.000 2.555 599 V HA 0.299 4.419 4.120 0.000 0.000 0.302 599 V C 0.336 176.533 176.094 0.173 0.000 1.038 599 V CA -0.985 61.408 62.300 0.154 0.000 0.887 599 V CB 2.158 34.111 31.823 0.216 0.000 0.991 599 V HN 0.727 nan 8.190 nan 0.000 0.434 600 N N 2.251 121.044 118.700 0.156 0.000 2.353 600 N HA 0.400 5.140 4.740 0.000 0.000 0.185 600 N C 0.551 176.143 175.510 0.136 0.000 1.098 600 N CA 1.225 54.344 53.050 0.114 0.000 0.872 600 N CB 1.097 39.618 38.487 0.057 0.000 0.970 600 N HN 1.249 nan 8.380 nan 0.000 0.467 601 G N 0.054 108.983 108.800 0.215 0.000 2.356 601 G HA2 0.080 4.040 3.960 0.000 0.000 0.300 601 G HA3 0.080 4.040 3.960 0.000 0.000 0.300 601 G C -1.759 173.196 174.900 0.091 0.000 1.331 601 G CA -0.853 44.346 45.100 0.165 0.000 0.905 601 G HN 0.391 nan 8.290 nan 0.000 0.587 602 N N -1.744 116.862 118.700 -0.157 0.000 2.455 602 N HA 0.840 5.580 4.740 0.000 0.000 0.278 602 N C -0.588 174.737 175.510 -0.307 0.000 1.291 602 N CA -1.075 51.693 53.050 -0.469 0.000 0.780 602 N CB 2.688 40.343 38.487 -1.387 0.000 1.520 602 N HN 0.792 nan 8.380 nan 0.000 0.486 603 R N -0.262 120.009 120.500 -0.382 0.000 2.774 603 R HA 0.527 4.867 4.340 0.000 0.000 0.272 603 R C -1.655 174.390 176.300 -0.425 0.000 1.000 603 R CA -0.518 55.386 56.100 -0.327 0.000 0.906 603 R CB 1.912 32.025 30.300 -0.311 0.000 1.227 603 R HN 0.746 nan 8.270 nan 0.000 0.468 604 T N 0.702 115.044 114.554 -0.353 0.000 2.918 604 T HA 0.710 5.060 4.350 0.000 0.000 0.286 604 T C -1.264 173.195 174.700 -0.402 0.000 1.026 604 T CA -0.545 61.353 62.100 -0.337 0.000 1.031 604 T CB 1.362 70.094 68.868 -0.227 0.000 1.046 604 T HN 0.262 nan 8.240 nan 0.000 0.479 605 V N 3.612 123.293 119.914 -0.387 0.000 2.709 605 V HA 0.600 4.720 4.120 0.000 0.000 0.308 605 V C -0.742 175.206 176.094 -0.244 0.000 1.062 605 V CA -0.571 61.444 62.300 -0.476 0.000 0.901 605 V CB 2.019 33.454 31.823 -0.646 0.000 1.003 605 V HN 0.991 nan 8.190 nan 0.000 0.425 606 Q N 4.968 124.671 119.800 -0.163 0.000 3.605 606 Q HA 0.376 4.717 4.340 0.000 0.000 0.222 606 Q C -2.720 173.293 176.000 0.021 0.000 0.915 606 Q CA -1.237 54.532 55.803 -0.055 0.000 0.731 606 Q CB 1.948 30.657 28.738 -0.049 0.000 1.423 606 Q HN 0.565 nan 8.270 nan 0.000 0.446 607 P HA 0.090 nan 4.420 nan 0.000 0.275 607 P C -0.814 176.525 177.300 0.065 0.000 1.228 607 P CA -0.289 62.883 63.100 0.121 0.000 0.786 607 P CB 0.622 32.419 31.700 0.160 0.000 0.927 608 K N 1.744 122.177 120.400 0.055 0.000 2.364 608 K HA 0.077 4.397 4.320 0.000 0.000 0.265 608 K C 1.133 177.752 176.600 0.030 0.000 1.189 608 K CA 1.417 57.724 56.287 0.032 0.000 1.224 608 K CB -0.924 31.589 32.500 0.022 0.000 0.813 608 K HN 0.840 nan 8.250 nan 0.000 0.490 609 G N 1.876 110.691 108.800 0.024 0.000 2.475 609 G HA2 -0.248 3.712 3.960 0.000 0.000 0.198 609 G HA3 -0.248 3.712 3.960 0.000 0.000 0.198 609 G C -0.045 174.867 174.900 0.020 0.000 2.226 609 G CA -0.302 44.811 45.100 0.023 0.000 1.626 609 G HN 0.526 nan 8.290 nan 0.000 0.534 610 V N 3.312 123.241 119.914 0.024 0.000 2.814 610 V HA 0.317 4.437 4.120 0.000 0.000 0.307 610 V C 1.682 177.780 176.094 0.007 0.000 1.089 610 V CA 1.741 64.051 62.300 0.016 0.000 1.212 610 V CB 1.551 33.383 31.823 0.015 0.000 0.912 610 V HN 0.607 nan 8.190 nan 0.000 0.497 611 K N 3.578 123.980 120.400 0.004 0.000 2.374 611 K HA 0.172 4.492 4.320 0.000 0.000 0.196 611 K C -0.216 176.382 176.600 -0.004 0.000 1.023 611 K CA 0.278 56.566 56.287 0.001 0.000 1.103 611 K CB 0.253 32.755 32.500 0.003 0.000 0.848 611 K HN 0.800 nan 8.250 nan 0.000 0.528 612 D N 1.268 121.663 120.400 -0.009 0.000 2.837 612 D HA 0.188 4.828 4.640 0.000 0.000 0.220 612 D C -2.825 173.457 176.300 -0.030 0.000 1.236 612 D CA -1.415 52.576 54.000 -0.016 0.000 0.838 612 D CB 2.333 43.127 40.800 -0.011 0.000 1.647 612 D HN -0.067 nan 8.370 nan 0.000 0.486 613 P HA -0.011 nan 4.420 nan 0.000 0.260 613 P C 0.082 177.340 177.300 -0.070 0.000 1.207 613 P CA -0.072 62.985 63.100 -0.071 0.000 0.780 613 P CB 0.204 31.859 31.700 -0.074 0.000 0.789 614 V N 2.958 122.821 119.914 -0.085 0.000 2.481 614 V HA 0.370 4.490 4.120 0.000 0.000 0.286 614 V C 0.401 176.417 176.094 -0.131 0.000 1.042 614 V CA -1.070 61.187 62.300 -0.072 0.000 0.928 614 V CB 1.657 33.453 31.823 -0.045 0.000 0.986 614 V HN 0.324 nan 8.190 nan 0.000 0.462 615 V N 7.143 126.996 119.914 -0.102 0.000 2.530 615 V HA 0.559 4.679 4.120 0.000 0.000 0.282 615 V C 0.088 176.057 176.094 -0.209 0.000 1.048 615 V CA -0.210 61.964 62.300 -0.209 0.000 0.997 615 V CB 0.711 32.413 31.823 -0.201 0.000 0.987 615 V HN 0.977 nan 8.190 nan 0.000 0.477 616 I N 3.736 124.073 120.570 -0.389 0.000 2.750 616 I HA 0.713 4.883 4.170 0.000 0.000 0.308 616 I C -1.286 174.606 176.117 -0.376 0.000 1.016 616 I CA -0.959 60.188 61.300 -0.256 0.000 1.098 616 I CB 2.063 39.863 38.000 -0.333 0.000 1.279 616 I HN 0.643 nan 8.210 nan 0.000 0.454 617 W N 2.248 123.654 121.300 0.176 0.000 2.739 617 W HA 0.383 5.043 4.660 0.000 0.000 0.331 617 W C -0.875 175.825 176.519 0.301 0.000 1.049 617 W CA -0.228 57.244 57.345 0.211 0.000 1.234 617 W CB 1.466 30.983 29.460 0.095 0.000 1.404 617 W HN 0.460 nan 8.180 nan 0.000 0.477 618 D N 2.269 122.911 120.400 0.402 0.000 2.317 618 D HA 0.285 4.925 4.640 0.000 0.000 0.252 618 D C -0.808 175.549 176.300 0.096 0.000 1.174 618 D CA 0.007 54.041 54.000 0.057 0.000 0.866 618 D CB 1.157 41.907 40.800 -0.082 0.000 1.127 618 D HN 0.065 nan 8.370 nan 0.000 0.467 619 V N 4.079 124.005 119.914 0.021 0.000 2.465 619 V HA 0.473 4.593 4.120 0.000 0.000 0.279 619 V C 1.181 177.283 176.094 0.013 0.000 1.045 619 V CA 0.088 62.410 62.300 0.036 0.000 0.938 619 V CB 1.090 32.916 31.823 0.005 0.000 0.986 619 V HN 0.825 nan 8.190 nan 0.000 0.467 620 A N 3.805 126.654 122.820 0.050 0.000 1.901 620 A HA 0.691 5.011 4.320 0.000 0.000 0.210 620 A C 1.031 178.648 177.584 0.055 0.000 1.208 620 A CA 1.011 53.079 52.037 0.051 0.000 0.644 620 A CB -0.037 19.011 19.000 0.080 0.000 0.863 620 A HN 1.202 nan 8.150 nan 0.000 0.454 621 G N -2.523 106.326 108.800 0.082 0.000 2.427 621 G HA2 0.466 4.426 3.960 0.000 0.000 0.306 621 G HA3 0.466 4.426 3.960 0.000 0.000 0.306 621 G C -1.855 173.063 174.900 0.031 0.000 1.280 621 G CA 0.179 45.322 45.100 0.072 0.000 0.837 621 G HN 0.577 nan 8.290 nan 0.000 0.482 622 V N 0.160 120.094 119.914 0.033 0.000 2.789 622 V HA 0.762 4.882 4.120 0.000 0.000 0.311 622 V C 1.076 177.206 176.094 0.061 0.000 1.073 622 V CA 0.172 62.435 62.300 -0.062 0.000 0.921 622 V CB 1.480 33.253 31.823 -0.085 0.000 1.009 622 V HN 1.353 nan 8.190 nan 0.000 0.426 623 G N 1.809 110.578 108.800 -0.052 0.000 2.514 623 G HA2 0.345 4.305 3.960 0.000 0.000 0.245 623 G HA3 0.345 4.305 3.960 0.000 0.000 0.245 623 G C -0.175 174.802 174.900 0.127 0.000 1.488 623 G CA -0.233 44.943 45.100 0.127 0.000 1.063 623 G HN 0.674 nan 8.290 nan 0.000 0.557 624 E N 0.679 120.923 120.200 0.073 0.000 2.413 624 E HA 0.197 4.547 4.350 0.000 0.000 0.263 624 E C -1.589 174.967 176.600 -0.073 0.000 1.015 624 E CA -1.164 55.235 56.400 -0.001 0.000 0.916 624 E CB 1.174 30.871 29.700 -0.006 0.000 0.947 624 E HN 0.144 nan 8.360 nan 0.000 0.440 625 P HA 0.075 nan 4.420 nan 0.000 0.249 625 P C -0.386 176.708 177.300 -0.344 0.000 1.583 625 P CA 0.392 63.306 63.100 -0.310 0.000 0.988 625 P CB 0.059 31.537 31.700 -0.370 0.000 1.530 626 Y N 0.156 120.481 120.300 0.041 0.000 2.422 626 Y HA 0.125 4.675 4.550 0.000 0.000 0.291 626 Y C 1.185 177.121 175.900 0.061 0.000 1.144 626 Y CA -0.102 58.037 58.100 0.066 0.000 1.208 626 Y CB -0.476 38.024 38.460 0.066 0.000 1.195 626 Y HN -0.096 nan 8.280 nan 0.000 0.535 627 N N 1.168 119.990 118.700 0.204 0.000 2.716 627 N HA -0.199 4.541 4.740 0.000 0.000 0.250 627 N C -1.127 174.464 175.510 0.136 0.000 1.033 627 N CA 0.784 53.921 53.050 0.145 0.000 0.727 627 N CB -1.659 36.884 38.487 0.093 0.000 0.950 627 N HN 0.326 nan 8.380 nan 0.000 0.541 628 L N 0.311 121.624 121.223 0.150 0.000 2.307 628 L HA 0.502 4.842 4.340 0.000 0.000 0.284 628 L C 0.634 177.552 176.870 0.080 0.000 1.023 628 L CA -0.468 54.435 54.840 0.104 0.000 0.810 628 L CB 1.804 43.918 42.059 0.092 0.000 1.231 628 L HN 0.256 nan 8.230 nan 0.000 0.423 629 S N 3.008 118.744 115.700 0.060 0.000 2.564 629 S HA 0.674 5.144 4.470 0.000 0.000 0.274 629 S C -1.014 173.602 174.600 0.026 0.000 1.124 629 S CA -0.966 57.264 58.200 0.049 0.000 0.869 629 S CB 1.993 65.228 63.200 0.059 0.000 1.105 629 S HN 0.239 nan 8.310 nan 0.000 0.472 630 L N 1.549 122.781 121.223 0.015 0.000 2.421 630 L HA 0.909 5.249 4.340 0.000 0.000 0.263 630 L C 0.615 177.486 176.870 0.002 0.000 1.122 630 L CA 0.004 54.846 54.840 0.003 0.000 0.804 630 L CB 1.076 43.129 42.059 -0.010 0.000 1.150 630 L HN 1.194 nan 8.230 nan 0.000 0.457 631 A N 1.437 124.256 122.820 -0.002 0.000 2.606 631 A HA 0.811 5.131 4.320 0.000 0.000 0.293 631 A C -1.197 176.383 177.584 -0.006 0.000 1.082 631 A CA -0.392 51.644 52.037 -0.002 0.000 0.685 631 A CB 1.530 20.531 19.000 0.001 0.000 1.284 631 A HN 0.356 nan 8.150 nan 0.000 0.408 632 V N 0.000 119.911 119.914 -0.005 0.000 2.409 632 V HA 0.000 4.120 4.120 0.000 0.000 0.244 632 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 632 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 632 V HN 0.000 nan 8.190 nan 0.000 0.556