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 1bkn_1_B DATA FIRST_RESID 420 DATA SEQUENCE VERPASVVKE LVENSLDAGA TRIDIDIERG GAKLIRIRDN GCGIKKDELA DATA SEQUENCE LALAXXXXXX XXXXXXXEAI ISLGFRGEAL ASISSVSRLT LTSRTAEQQE DATA SEQUENCE AWQAYXXXXX MNVTVKPAAH PVGTTLEVLD LXXXXXXXXX XLRTEKTEFN DATA SEQUENCE HIDEIIRRIA LARFDVTINL SHNGKIVRQY RAVPEGGQKE RRLGAICGTA DATA SEQUENCE FLEQALAIEW QHGDLTLRGW VADPNHTTPA LAEIQYCYVN GRMMRDRLIN DATA SEQUENCE HAIRQACEDK LGADQQPAFV LYLEIDPHQV XXXXXXXXXX XXXHQSRLVH DATA SEQUENCE DFIYQGVLSV LQ 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 420 V HA 0.000 nan 4.120 nan 0.000 0.244 420 V C 0.000 176.112 176.094 0.030 0.000 1.182 420 V CA 0.000 62.318 62.300 0.030 0.000 1.235 420 V CB 0.000 31.845 31.823 0.036 0.000 1.184 421 E N 2.417 122.631 120.200 0.023 0.000 1.814 421 E HA 0.436 4.786 4.350 -0.000 0.000 0.264 421 E C 0.264 176.874 176.600 0.016 0.000 1.179 421 E CA 0.365 56.779 56.400 0.023 0.000 0.972 421 E CB 0.222 29.934 29.700 0.021 0.000 1.077 421 E HN 0.570 nan 8.360 nan 0.000 0.417 422 R N 3.132 123.643 120.500 0.017 0.000 2.893 422 R HA 0.381 4.721 4.340 -0.000 0.000 0.245 422 R C -1.569 174.739 176.300 0.015 0.000 1.192 422 R CA -1.973 54.128 56.100 0.002 0.000 1.077 422 R CB 0.775 31.063 30.300 -0.020 0.000 1.253 422 R HN 0.264 nan 8.270 nan 0.000 0.505 423 P HA -0.149 nan 4.420 nan 0.000 0.216 423 P C 0.888 178.205 177.300 0.028 0.000 1.153 423 P CA 1.468 64.583 63.100 0.025 0.000 0.848 423 P CB 0.030 31.747 31.700 0.029 0.000 0.787 424 A N 1.274 124.113 122.820 0.031 0.000 1.903 424 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 424 A C 2.613 180.219 177.584 0.038 0.000 1.191 424 A CA 3.192 55.252 52.037 0.040 0.000 0.638 424 A CB -1.795 17.264 19.000 0.099 0.000 0.823 424 A HN 0.403 nan 8.150 nan 0.000 0.451 425 S N -0.303 115.424 115.700 0.046 0.000 2.365 425 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 425 S C 1.798 176.419 174.600 0.036 0.000 1.039 425 S CA 1.998 60.223 58.200 0.042 0.000 1.033 425 S CB -1.130 62.095 63.200 0.042 0.000 0.887 425 S HN 0.397 nan 8.310 nan 0.000 0.447 426 V N 1.698 121.633 119.914 0.034 0.000 2.343 426 V HA -0.126 3.994 4.120 -0.000 0.000 0.247 426 V C 2.720 178.833 176.094 0.032 0.000 1.051 426 V CA 1.640 63.961 62.300 0.035 0.000 1.036 426 V CB -0.941 30.903 31.823 0.035 0.000 0.654 426 V HN 0.495 nan 8.190 nan 0.000 0.451 427 V N 0.293 120.224 119.914 0.028 0.000 2.255 427 V HA -0.339 3.781 4.120 -0.000 0.000 0.247 427 V C 2.477 178.583 176.094 0.021 0.000 1.051 427 V CA 2.530 64.843 62.300 0.022 0.000 1.018 427 V CB -0.773 31.055 31.823 0.009 0.000 0.641 427 V HN 0.602 nan 8.190 nan 0.000 0.445 428 K N -0.258 120.155 120.400 0.020 0.000 2.020 428 K HA -0.278 4.042 4.320 -0.000 0.000 0.212 428 K C 2.234 178.849 176.600 0.026 0.000 1.050 428 K CA 1.996 58.296 56.287 0.021 0.000 0.929 428 K CB -0.215 32.300 32.500 0.024 0.000 0.714 428 K HN 0.372 nan 8.250 nan 0.000 0.443 429 E N 1.133 121.353 120.200 0.032 0.000 2.007 429 E HA -0.197 4.153 4.350 -0.000 0.000 0.203 429 E C 2.187 178.807 176.600 0.034 0.000 1.020 429 E CA 1.566 57.989 56.400 0.039 0.000 0.845 429 E CB -0.568 29.160 29.700 0.048 0.000 0.779 429 E HN 0.368 nan 8.360 nan 0.000 0.466 430 L N 0.374 121.618 121.223 0.034 0.000 2.051 430 L HA -0.239 4.101 4.340 -0.000 0.000 0.214 430 L C 2.652 179.537 176.870 0.026 0.000 1.076 430 L CA 1.132 55.991 54.840 0.032 0.000 0.758 430 L CB -0.792 41.286 42.059 0.032 0.000 0.890 430 L HN 0.032 nan 8.230 nan 0.000 0.433 431 V N -0.340 119.588 119.914 0.023 0.000 2.358 431 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 431 V C 2.442 178.544 176.094 0.014 0.000 1.047 431 V CA 1.712 64.023 62.300 0.020 0.000 1.035 431 V CB -0.370 31.464 31.823 0.019 0.000 0.658 431 V HN 0.435 nan 8.190 nan 0.000 0.452 432 E N 0.298 120.504 120.200 0.011 0.000 2.031 432 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 432 E C 2.079 178.670 176.600 -0.015 0.000 0.994 432 E CA 1.644 58.042 56.400 -0.003 0.000 0.800 432 E CB -0.243 29.454 29.700 -0.006 0.000 0.752 432 E HN 0.729 nan 8.360 nan 0.000 0.447 433 N N 0.265 118.964 118.700 -0.003 0.000 2.037 433 N HA -0.198 4.542 4.740 -0.000 0.000 0.196 433 N C 2.004 177.513 175.510 -0.001 0.000 1.034 433 N CA 1.445 54.495 53.050 0.000 0.000 0.861 433 N CB -0.198 38.306 38.487 0.030 0.000 1.039 433 N HN -0.026 nan 8.380 nan 0.000 0.427 434 S N 1.180 116.885 115.700 0.009 0.000 2.365 434 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 434 S C 2.104 176.707 174.600 0.005 0.000 1.039 434 S CA 1.068 59.276 58.200 0.012 0.000 1.033 434 S CB -0.426 62.785 63.200 0.019 0.000 0.887 434 S HN 0.198 nan 8.310 nan 0.000 0.447 435 L N 1.513 122.736 121.223 -0.001 0.000 1.994 435 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 435 L C 2.130 178.991 176.870 -0.016 0.000 1.071 435 L CA 1.314 56.151 54.840 -0.005 0.000 0.745 435 L CB -0.645 41.410 42.059 -0.005 0.000 0.892 435 L HN 0.146 nan 8.230 nan 0.000 0.431 436 D N 0.005 120.385 120.400 -0.034 0.000 2.263 436 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 436 D C 1.942 178.224 176.300 -0.030 0.000 0.971 436 D CA 1.240 55.208 54.000 -0.053 0.000 0.867 436 D CB -0.007 40.727 40.800 -0.110 0.000 0.929 436 D HN 0.343 nan 8.370 nan 0.000 0.492 437 A N -0.235 122.578 122.820 -0.013 0.000 2.259 437 A HA 0.403 4.723 4.320 -0.000 0.000 0.208 437 A C 1.598 179.185 177.584 0.005 0.000 1.201 437 A CA 0.796 52.833 52.037 0.001 0.000 0.824 437 A CB -0.354 18.652 19.000 0.010 0.000 0.838 437 A HN 0.204 nan 8.150 nan 0.000 0.485 438 G N -1.545 107.255 108.800 0.000 0.000 2.182 438 G HA2 0.105 4.065 3.960 -0.000 0.000 0.248 438 G HA3 0.105 4.065 3.960 -0.000 0.000 0.248 438 G C 0.391 175.296 174.900 0.009 0.000 1.042 438 G CA 0.320 45.423 45.100 0.004 0.000 0.775 438 G HN 1.549 nan 8.290 nan 0.000 0.501 439 A N -1.038 121.788 122.820 0.010 0.000 2.406 439 A HA 0.770 5.090 4.320 -0.000 0.000 0.243 439 A C 1.270 178.862 177.584 0.014 0.000 1.082 439 A CA 1.392 53.439 52.037 0.015 0.000 0.786 439 A CB 0.869 19.879 19.000 0.017 0.000 1.029 439 A HN 0.941 nan 8.150 nan 0.000 0.495 440 T N -0.157 114.407 114.554 0.016 0.000 3.009 440 T HA 0.266 4.616 4.350 -0.000 0.000 0.267 440 T C 0.123 174.832 174.700 0.014 0.000 0.942 440 T CA 0.210 62.319 62.100 0.015 0.000 0.883 440 T CB -0.087 68.790 68.868 0.014 0.000 1.192 440 T HN 0.694 nan 8.240 nan 0.000 0.524 441 R N 0.706 121.216 120.500 0.016 0.000 2.510 441 R HA 0.554 4.894 4.340 -0.000 0.000 0.287 441 R C -1.689 174.622 176.300 0.018 0.000 1.084 441 R CA -0.387 55.722 56.100 0.014 0.000 0.934 441 R CB 1.905 32.211 30.300 0.010 0.000 1.201 441 R HN 0.169 nan 8.270 nan 0.000 0.431 442 I N 3.018 123.598 120.570 0.018 0.000 2.466 442 I HA 0.206 4.376 4.170 -0.000 0.000 0.279 442 I C -0.738 175.389 176.117 0.015 0.000 1.033 442 I CA -0.626 60.687 61.300 0.021 0.000 1.123 442 I CB 1.660 39.675 38.000 0.024 0.000 1.237 442 I HN 0.454 nan 8.210 nan 0.000 0.460 443 D N 7.846 128.255 120.400 0.014 0.000 2.441 443 D HA 0.238 4.878 4.640 -0.000 0.000 0.221 443 D C -0.196 176.115 176.300 0.018 0.000 1.156 443 D CA -0.254 53.751 54.000 0.007 0.000 0.896 443 D CB 2.128 42.928 40.800 0.001 0.000 1.028 443 D HN 0.296 nan 8.370 nan 0.000 0.509 444 I N 0.890 121.471 120.570 0.019 0.000 2.321 444 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 444 I C -0.919 175.225 176.117 0.044 0.000 0.998 444 I CA -0.320 60.999 61.300 0.032 0.000 1.227 444 I CB 1.052 39.068 38.000 0.028 0.000 1.368 444 I HN -0.027 nan 8.210 nan 0.000 0.466 445 D N 7.960 128.394 120.400 0.057 0.000 2.248 445 D HA 0.593 5.233 4.640 -0.000 0.000 0.246 445 D C -0.515 175.850 176.300 0.107 0.000 1.027 445 D CA 0.076 54.123 54.000 0.079 0.000 0.853 445 D CB 2.371 43.207 40.800 0.059 0.000 1.243 445 D HN 0.475 nan 8.370 nan 0.000 0.462 446 I N 0.561 121.231 120.570 0.166 0.000 2.828 446 I HA 0.279 4.449 4.170 -0.000 0.000 0.302 446 I C -0.252 176.079 176.117 0.357 0.000 1.101 446 I CA -0.662 60.767 61.300 0.215 0.000 1.031 446 I CB 2.497 40.610 38.000 0.188 0.000 1.231 446 I HN 0.020 nan 8.210 nan 0.000 0.427 447 E N 4.125 124.488 120.200 0.272 0.000 2.260 447 E HA 0.451 4.801 4.350 -0.000 0.000 0.266 447 E C -1.135 175.568 176.600 0.171 0.000 0.887 447 E CA -0.946 55.554 56.400 0.167 0.000 0.777 447 E CB 2.046 31.784 29.700 0.063 0.000 1.205 447 E HN 0.415 nan 8.360 nan 0.000 0.414 448 R N 1.070 121.637 120.500 0.112 0.000 3.079 448 R HA -0.228 4.112 4.340 -0.000 0.000 0.254 448 R C 0.750 177.178 176.300 0.213 0.000 0.900 448 R CA 0.799 56.968 56.100 0.114 0.000 0.641 448 R CB -1.730 28.594 30.300 0.040 0.000 1.307 448 R HN 1.071 nan 8.270 nan 0.000 0.477 449 G N -1.233 107.788 108.800 0.367 0.000 2.212 449 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.267 449 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.267 449 G C 1.223 176.221 174.900 0.164 0.000 1.002 449 G CA 1.194 46.436 45.100 0.236 0.000 0.729 449 G HN 1.700 nan 8.290 nan 0.000 0.517 450 G N -1.029 107.882 108.800 0.186 0.000 2.304 450 G HA2 0.015 3.975 3.960 -0.000 0.000 0.252 450 G HA3 0.015 3.975 3.960 -0.000 0.000 0.252 450 G C 1.874 176.829 174.900 0.091 0.000 1.014 450 G CA 1.520 46.694 45.100 0.124 0.000 0.619 450 G HN 2.056 nan 8.290 nan 0.000 0.525 451 A N 0.079 122.949 122.820 0.084 0.000 1.927 451 A HA -0.052 4.268 4.320 -0.000 0.000 0.220 451 A C 2.194 179.812 177.584 0.056 0.000 1.185 451 A CA 2.551 54.623 52.037 0.059 0.000 0.639 451 A CB -0.386 18.645 19.000 0.051 0.000 0.820 451 A HN 0.464 nan 8.150 nan 0.000 0.451 452 K N -1.605 118.832 120.400 0.062 0.000 2.017 452 K HA 0.147 4.467 4.320 -0.000 0.000 0.207 452 K C 0.153 176.787 176.600 0.057 0.000 1.035 452 K CA 0.648 56.965 56.287 0.051 0.000 0.947 452 K CB -0.342 32.183 32.500 0.041 0.000 0.749 452 K HN 0.394 nan 8.250 nan 0.000 0.443 453 L N 0.514 121.779 121.223 0.069 0.000 2.370 453 L HA 0.476 4.816 4.340 -0.000 0.000 0.266 453 L C -1.315 175.605 176.870 0.082 0.000 1.002 453 L CA -0.385 54.497 54.840 0.069 0.000 0.818 453 L CB 1.813 43.910 42.059 0.062 0.000 1.325 453 L HN 0.083 nan 8.230 nan 0.000 0.418 454 I N 4.857 125.469 120.570 0.070 0.000 2.586 454 I HA 0.372 4.542 4.170 -0.000 0.000 0.281 454 I C -1.019 175.132 176.117 0.057 0.000 1.145 454 I CA -0.472 60.868 61.300 0.068 0.000 1.073 454 I CB 1.417 39.453 38.000 0.060 0.000 1.238 454 I HN 0.622 nan 8.210 nan 0.000 0.461 455 R N 6.972 127.506 120.500 0.057 0.000 2.494 455 R HA 0.763 5.103 4.340 -0.000 0.000 0.305 455 R C -1.838 174.491 176.300 0.048 0.000 0.959 455 R CA -0.507 55.623 56.100 0.050 0.000 0.864 455 R CB 1.854 32.183 30.300 0.050 0.000 1.159 455 R HN 0.541 nan 8.270 nan 0.000 0.446 456 I N 4.033 124.631 120.570 0.046 0.000 2.439 456 I HA 0.362 4.532 4.170 -0.000 0.000 0.283 456 I C -0.481 175.669 176.117 0.056 0.000 1.023 456 I CA -0.436 60.891 61.300 0.044 0.000 1.100 456 I CB 1.702 39.724 38.000 0.037 0.000 1.238 456 I HN 0.554 nan 8.210 nan 0.000 0.445 457 R N 5.455 125.992 120.500 0.061 0.000 2.360 457 R HA 0.521 4.861 4.340 -0.000 0.000 0.318 457 R C -1.436 174.906 176.300 0.071 0.000 0.950 457 R CA -0.509 55.646 56.100 0.091 0.000 0.837 457 R CB 0.873 31.227 30.300 0.091 0.000 1.165 457 R HN 0.703 nan 8.270 nan 0.000 0.458 458 D N 1.606 122.053 120.400 0.077 0.000 2.350 458 D HA 0.143 4.783 4.640 -0.000 0.000 0.238 458 D C -0.106 176.236 176.300 0.071 0.000 0.989 458 D CA -0.932 53.102 54.000 0.057 0.000 0.921 458 D CB 1.204 42.028 40.800 0.040 0.000 1.297 458 D HN 0.503 nan 8.370 nan 0.000 0.490 459 N N 0.370 119.100 118.700 0.051 0.000 2.320 459 N HA 0.146 4.886 4.740 -0.000 0.000 0.237 459 N C 0.022 175.556 175.510 0.040 0.000 1.129 459 N CA -0.632 52.449 53.050 0.051 0.000 0.854 459 N CB 0.524 39.032 38.487 0.035 0.000 1.083 459 N HN 0.483 nan 8.380 nan 0.000 0.504 460 G N 0.013 108.835 108.800 0.036 0.000 2.488 460 G HA2 0.337 4.297 3.960 -0.000 0.000 0.318 460 G HA3 0.337 4.297 3.960 -0.000 0.000 0.318 460 G C -0.127 174.790 174.900 0.027 0.000 1.188 460 G CA -0.462 44.654 45.100 0.027 0.000 0.944 460 G HN 0.361 nan 8.290 nan 0.000 0.495 461 C N 0.076 119.390 119.300 0.022 0.000 2.354 461 C HA 0.281 4.741 4.460 -0.000 0.000 0.388 461 C C 1.667 176.669 174.990 0.021 0.000 1.441 461 C CA 0.460 59.492 59.018 0.022 0.000 1.562 461 C CB -0.843 26.909 27.740 0.019 0.000 2.552 461 C HN 0.936 nan 8.230 nan 0.000 0.583 462 G N 2.058 110.870 108.800 0.021 0.000 2.714 462 G HA2 0.685 4.645 3.960 -0.000 0.000 0.197 462 G HA3 0.685 4.645 3.960 -0.000 0.000 0.197 462 G C -0.676 174.232 174.900 0.013 0.000 1.449 462 G CA -0.521 44.587 45.100 0.014 0.000 1.065 462 G HN 0.725 nan 8.290 nan 0.000 0.575 463 I N 0.037 120.615 120.570 0.012 0.000 2.548 463 I HA 0.234 4.404 4.170 -0.000 0.000 0.287 463 I C -1.033 175.089 176.117 0.008 0.000 1.103 463 I CA -0.830 60.474 61.300 0.007 0.000 1.049 463 I CB 2.481 40.481 38.000 0.000 0.000 1.232 463 I HN 0.211 nan 8.210 nan 0.000 0.429 464 K N 5.496 125.891 120.400 -0.007 0.000 2.489 464 K HA 0.022 4.342 4.320 -0.000 0.000 0.278 464 K C 1.153 177.697 176.600 -0.094 0.000 1.000 464 K CA -0.228 56.039 56.287 -0.033 0.000 1.012 464 K CB 0.414 32.891 32.500 -0.038 0.000 0.903 464 K HN 0.532 nan 8.250 nan 0.000 0.485 465 K N 1.741 122.023 120.400 -0.198 0.000 2.117 465 K HA -0.355 3.965 4.320 -0.000 0.000 0.215 465 K C 0.594 177.025 176.600 -0.282 0.000 1.053 465 K CA 2.472 58.511 56.287 -0.413 0.000 0.935 465 K CB -0.475 31.472 32.500 -0.922 0.000 0.719 465 K HN 0.601 nan 8.250 nan 0.000 0.460 466 D N 1.406 121.677 120.400 -0.215 0.000 2.087 466 D HA -0.162 4.478 4.640 -0.000 0.000 0.192 466 D C 1.842 178.084 176.300 -0.097 0.000 0.993 466 D CA 1.662 55.574 54.000 -0.147 0.000 0.828 466 D CB -0.235 40.498 40.800 -0.111 0.000 0.968 466 D HN 0.417 nan 8.370 nan 0.000 0.448 467 E N 0.345 120.501 120.200 -0.074 0.000 2.130 467 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 467 E C 2.215 178.792 176.600 -0.039 0.000 0.998 467 E CA 0.438 56.811 56.400 -0.044 0.000 0.806 467 E CB -0.269 29.414 29.700 -0.029 0.000 0.738 467 E HN 0.266 nan 8.360 nan 0.000 0.459 468 L N 1.017 122.210 121.223 -0.049 0.000 1.997 468 L HA -0.308 4.032 4.340 -0.000 0.000 0.216 468 L C 2.483 179.337 176.870 -0.026 0.000 1.074 468 L CA 1.755 56.576 54.840 -0.032 0.000 0.763 468 L CB -0.543 41.499 42.059 -0.028 0.000 0.890 468 L HN 0.131 nan 8.230 nan 0.000 0.434 469 A N 0.333 123.129 122.820 -0.041 0.000 1.849 469 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 469 A C 1.976 179.552 177.584 -0.013 0.000 1.225 469 A CA 2.342 54.363 52.037 -0.026 0.000 0.653 469 A CB -1.289 17.686 19.000 -0.041 0.000 0.844 469 A HN 0.460 nan 8.150 nan 0.000 0.453 470 L N -1.833 119.379 121.223 -0.019 0.000 2.349 470 L HA -0.045 4.295 4.340 -0.000 0.000 0.220 470 L C 2.362 179.228 176.870 -0.007 0.000 1.130 470 L CA 2.338 57.171 54.840 -0.012 0.000 0.791 470 L CB -2.415 39.634 42.059 -0.017 0.000 0.918 470 L HN 0.373 nan 8.230 nan 0.000 0.444 471 A N 0.310 123.126 122.820 -0.007 0.000 2.076 471 A HA -0.085 4.234 4.320 -0.000 0.000 0.220 471 A C 2.316 179.903 177.584 0.006 0.000 1.160 471 A CA 1.328 53.364 52.037 -0.001 0.000 0.653 471 A CB -0.289 18.710 19.000 -0.001 0.000 0.801 471 A HN 0.424 nan 8.150 nan 0.000 0.455 472 L N -1.623 119.605 121.223 0.008 0.000 2.357 472 L HA 0.225 4.565 4.340 -0.000 0.000 0.211 472 L C 1.859 178.740 176.870 0.018 0.000 1.075 472 L CA 1.020 55.870 54.840 0.017 0.000 0.830 472 L CB -1.806 40.268 42.059 0.025 0.000 0.996 472 L HN 0.409 nan 8.230 nan 0.000 0.467 488 A N 1.193 124.006 122.820 -0.013 0.000 2.958 488 A HA 0.198 4.518 4.320 -0.000 0.000 0.247 488 A C 0.759 178.337 177.584 -0.010 0.000 1.679 488 A CA 0.553 52.584 52.037 -0.011 0.000 1.345 488 A CB -1.346 17.649 19.000 -0.008 0.000 1.013 488 A HN 0.359 nan 8.150 nan 0.000 0.641 489 I N -1.813 118.750 120.570 -0.012 0.000 4.323 489 I HA 0.139 4.309 4.170 -0.000 0.000 0.328 489 I C 1.401 177.513 176.117 -0.008 0.000 1.310 489 I CA -0.021 61.273 61.300 -0.011 0.000 1.186 489 I CB -0.268 37.722 38.000 -0.017 0.000 1.130 489 I HN 0.330 nan 8.210 nan 0.000 0.411 490 I N 0.973 121.536 120.570 -0.012 0.000 3.334 490 I HA 0.039 4.209 4.170 -0.000 0.000 0.282 490 I C 1.729 177.840 176.117 -0.010 0.000 1.313 490 I CA 1.184 62.477 61.300 -0.013 0.000 1.396 490 I CB -1.468 36.519 38.000 -0.022 0.000 1.054 490 I HN 0.360 nan 8.210 nan 0.000 0.495 491 S N 0.590 116.288 115.700 -0.004 0.000 2.496 491 S HA 0.110 4.580 4.470 -0.000 0.000 0.224 491 S C 1.522 176.139 174.600 0.028 0.000 0.996 491 S CA 0.016 58.218 58.200 0.004 0.000 0.927 491 S CB -0.248 62.954 63.200 0.004 0.000 0.774 491 S HN 0.389 nan 8.310 nan 0.000 0.524 492 L N 2.467 123.705 121.223 0.024 0.000 2.805 492 L HA 0.433 4.773 4.340 -0.000 0.000 0.237 492 L C 0.545 177.443 176.870 0.045 0.000 1.252 492 L CA 0.385 55.246 54.840 0.034 0.000 1.064 492 L CB -0.387 41.684 42.059 0.019 0.000 1.361 492 L HN 0.550 nan 8.230 nan 0.000 0.474 493 G N -1.664 107.172 108.800 0.060 0.000 3.430 493 G HA2 0.052 4.012 3.960 -0.000 0.000 0.298 493 G HA3 0.052 4.012 3.960 -0.000 0.000 0.298 493 G C -0.055 174.912 174.900 0.112 0.000 2.115 493 G CA -0.310 44.836 45.100 0.077 0.000 0.686 493 G HN 0.065 nan 8.290 nan 0.000 0.404 494 F N 2.765 122.718 119.950 0.005 0.000 2.206 494 F HA 0.045 4.572 4.527 -0.000 0.000 0.298 494 F C 2.650 178.455 175.800 0.009 0.000 1.090 494 F CA 1.524 59.529 58.000 0.008 0.000 1.323 494 F CB 0.244 39.250 39.000 0.010 0.000 1.028 494 F HN 0.473 nan 8.300 nan 0.000 0.492 495 R N -0.072 120.630 120.500 0.337 0.000 2.090 495 R HA 0.030 4.370 4.340 -0.000 0.000 0.228 495 R C 2.366 178.740 176.300 0.124 0.000 1.110 495 R CA 1.341 57.568 56.100 0.211 0.000 0.973 495 R CB -1.699 28.671 30.300 0.117 0.000 0.869 495 R HN 0.310 nan 8.270 nan 0.000 0.440 496 G N 1.992 110.846 108.800 0.090 0.000 2.469 496 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.219 496 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.219 496 G C 1.396 176.313 174.900 0.029 0.000 1.150 496 G CA 0.965 46.092 45.100 0.045 0.000 0.763 496 G HN 0.511 nan 8.290 nan 0.000 0.561 497 E N 1.400 121.609 120.200 0.015 0.000 2.085 497 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 497 E C 2.745 179.352 176.600 0.011 0.000 0.994 497 E CA 1.444 57.831 56.400 -0.020 0.000 0.801 497 E CB -0.513 29.126 29.700 -0.102 0.000 0.743 497 E HN 0.306 nan 8.360 nan 0.000 0.453 498 A N 1.619 124.472 122.820 0.054 0.000 1.902 498 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 498 A C 2.322 179.935 177.584 0.049 0.000 1.181 498 A CA 1.212 53.290 52.037 0.069 0.000 0.623 498 A CB -0.545 18.524 19.000 0.114 0.000 0.818 498 A HN 0.314 nan 8.150 nan 0.000 0.443 499 L N -0.427 120.824 121.223 0.046 0.000 2.012 499 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 499 L C 3.052 179.939 176.870 0.028 0.000 1.073 499 L CA 2.175 57.036 54.840 0.035 0.000 0.748 499 L CB -1.755 40.322 42.059 0.029 0.000 0.891 499 L HN 0.466 nan 8.230 nan 0.000 0.431 500 A N -0.200 122.633 122.820 0.022 0.000 1.892 500 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 500 A C 2.450 180.045 177.584 0.019 0.000 1.188 500 A CA 2.450 54.498 52.037 0.017 0.000 0.631 500 A CB -0.784 18.221 19.000 0.007 0.000 0.822 500 A HN 0.581 nan 8.150 nan 0.000 0.447 501 S N 0.106 115.818 115.700 0.020 0.000 2.382 501 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 501 S C 1.760 176.376 174.600 0.026 0.000 1.027 501 S CA 1.591 59.804 58.200 0.022 0.000 0.991 501 S CB -0.655 62.559 63.200 0.024 0.000 0.823 501 S HN 0.532 nan 8.310 nan 0.000 0.469 502 I N 2.682 123.270 120.570 0.031 0.000 2.188 502 I HA -0.146 4.024 4.170 -0.000 0.000 0.237 502 I C 2.890 179.027 176.117 0.034 0.000 1.073 502 I CA 1.238 62.557 61.300 0.033 0.000 1.359 502 I CB -0.859 37.162 38.000 0.036 0.000 1.083 502 I HN 0.405 nan 8.210 nan 0.000 0.412 503 S N 0.837 116.558 115.700 0.035 0.000 2.428 503 S HA -0.248 4.222 4.470 -0.000 0.000 0.240 503 S C 1.797 176.421 174.600 0.040 0.000 1.036 503 S CA 1.632 59.856 58.200 0.041 0.000 1.009 503 S CB -1.154 62.069 63.200 0.039 0.000 0.803 503 S HN 0.551 nan 8.310 nan 0.000 0.486 504 S N -0.158 115.561 115.700 0.032 0.000 2.859 504 S HA 0.420 4.890 4.470 -0.000 0.000 0.245 504 S C 0.591 175.207 174.600 0.027 0.000 1.008 504 S CA -0.023 58.194 58.200 0.028 0.000 1.089 504 S CB 0.147 63.360 63.200 0.022 0.000 0.798 504 S HN 0.489 nan 8.310 nan 0.000 0.477 505 V N -0.290 119.642 119.914 0.031 0.000 3.623 505 V HA 0.352 4.472 4.120 -0.000 0.000 0.283 505 V C 0.173 176.287 176.094 0.033 0.000 1.643 505 V CA 0.248 62.566 62.300 0.029 0.000 1.121 505 V CB -0.433 31.407 31.823 0.027 0.000 0.933 505 V HN 0.731 nan 8.190 nan 0.000 0.420 506 S N 0.054 115.778 115.700 0.041 0.000 2.643 506 S HA 0.432 4.902 4.470 -0.000 0.000 0.266 506 S C -1.136 173.503 174.600 0.065 0.000 1.130 506 S CA -1.018 57.211 58.200 0.048 0.000 0.817 506 S CB 1.351 64.579 63.200 0.047 0.000 1.107 506 S HN 0.167 nan 8.310 nan 0.000 0.471 507 R N 1.582 122.128 120.500 0.077 0.000 2.853 507 R HA 0.206 4.546 4.340 -0.000 0.000 0.238 507 R C -0.393 175.987 176.300 0.135 0.000 1.538 507 R CA -0.448 55.725 56.100 0.121 0.000 1.166 507 R CB -0.693 29.681 30.300 0.124 0.000 1.201 507 R HN 0.506 nan 8.270 nan 0.000 0.606 508 L N 2.406 123.699 121.223 0.115 0.000 2.416 508 L HA 0.133 4.473 4.340 -0.000 0.000 0.272 508 L C 0.008 176.888 176.870 0.017 0.000 1.161 508 L CA 0.919 55.798 54.840 0.065 0.000 0.845 508 L CB 1.346 43.433 42.059 0.047 0.000 1.119 508 L HN 0.444 nan 8.230 nan 0.000 0.464 509 T N 5.784 120.300 114.554 -0.063 0.000 3.410 509 T HA 0.192 4.542 4.350 -0.000 0.000 0.328 509 T C -0.105 174.499 174.700 -0.160 0.000 1.567 509 T CA -0.498 61.460 62.100 -0.237 0.000 1.626 509 T CB 0.209 68.942 68.868 -0.225 0.000 0.939 509 T HN 0.401 nan 8.240 nan 0.000 0.656 510 L N 2.787 123.936 121.223 -0.124 0.000 2.456 510 L HA 0.619 4.959 4.340 -0.000 0.000 0.272 510 L C 0.298 177.111 176.870 -0.095 0.000 1.189 510 L CA 1.028 55.820 54.840 -0.081 0.000 0.846 510 L CB 0.727 42.757 42.059 -0.049 0.000 1.111 510 L HN 0.487 nan 8.230 nan 0.000 0.475 511 T N 3.200 117.695 114.554 -0.097 0.000 3.798 511 T HA 0.558 4.908 4.350 -0.000 0.000 0.339 511 T C -0.968 173.573 174.700 -0.265 0.000 0.967 511 T CA 0.084 62.110 62.100 -0.123 0.000 1.046 511 T CB 0.192 69.000 68.868 -0.099 0.000 1.092 511 T HN 1.093 nan 8.240 nan 0.000 0.465 512 S N 3.582 119.168 115.700 -0.191 0.000 2.685 512 S HA 0.856 5.326 4.470 -0.000 0.000 0.282 512 S C -1.470 173.076 174.600 -0.090 0.000 1.159 512 S CA -0.898 57.152 58.200 -0.251 0.000 0.833 512 S CB 2.242 65.367 63.200 -0.125 0.000 1.151 512 S HN 0.993 nan 8.310 nan 0.000 0.485 513 R N 1.902 122.371 120.500 -0.052 0.000 2.518 513 R HA 0.363 4.703 4.340 -0.000 0.000 0.287 513 R C -0.471 175.863 176.300 0.057 0.000 1.135 513 R CA -0.257 55.875 56.100 0.055 0.000 0.967 513 R CB 1.310 31.646 30.300 0.060 0.000 1.212 513 R HN 0.997 nan 8.270 nan 0.000 0.422 514 T N 0.692 115.288 114.554 0.070 0.000 2.701 514 T HA 0.189 4.539 4.350 -0.000 0.000 0.303 514 T C 1.094 175.826 174.700 0.053 0.000 1.030 514 T CA -0.120 62.011 62.100 0.053 0.000 1.010 514 T CB 0.779 69.675 68.868 0.047 0.000 1.007 514 T HN 0.614 nan 8.240 nan 0.000 0.532 515 A N 0.941 123.786 122.820 0.042 0.000 3.110 515 A HA 0.376 4.696 4.320 -0.000 0.000 0.265 515 A C 0.417 178.024 177.584 0.038 0.000 1.962 515 A CA 0.036 52.096 52.037 0.038 0.000 1.493 515 A CB -1.459 17.559 19.000 0.030 0.000 0.941 515 A HN 0.811 nan 8.150 nan 0.000 0.610 516 E N -1.238 118.989 120.200 0.046 0.000 2.388 516 E HA 0.349 4.699 4.350 -0.000 0.000 0.280 516 E C 0.454 177.085 176.600 0.052 0.000 1.019 516 E CA -0.497 55.931 56.400 0.046 0.000 0.806 516 E CB 0.734 30.464 29.700 0.049 0.000 1.246 516 E HN 0.275 nan 8.360 nan 0.000 0.443 517 Q N 0.621 120.447 119.800 0.043 0.000 2.268 517 Q HA -0.221 4.119 4.340 -0.000 0.000 0.210 517 Q C -0.120 175.911 176.000 0.053 0.000 0.988 517 Q CA 1.573 57.399 55.803 0.039 0.000 0.883 517 Q CB -0.452 28.305 28.738 0.033 0.000 0.911 517 Q HN 0.470 nan 8.270 nan 0.000 0.430 518 Q N 2.428 122.278 119.800 0.082 0.000 2.339 518 Q HA -0.043 4.297 4.340 -0.000 0.000 0.308 518 Q C -0.523 175.549 176.000 0.119 0.000 1.097 518 Q CA 0.012 55.898 55.803 0.138 0.000 1.007 518 Q CB -0.250 28.601 28.738 0.189 0.000 1.051 518 Q HN 0.251 nan 8.270 nan 0.000 0.381 519 E N 1.500 121.725 120.200 0.040 0.000 2.494 519 E HA 0.172 4.522 4.350 -0.000 0.000 0.262 519 E C -0.168 176.305 176.600 -0.211 0.000 1.294 519 E CA 0.172 56.500 56.400 -0.121 0.000 1.062 519 E CB 0.225 29.763 29.700 -0.269 0.000 0.982 519 E HN 0.718 nan 8.360 nan 0.000 0.495 520 A N -0.075 122.561 122.820 -0.308 0.000 2.304 520 A HA 0.493 4.813 4.320 -0.000 0.000 0.271 520 A C -1.173 176.032 177.584 -0.631 0.000 1.091 520 A CA -0.384 51.498 52.037 -0.258 0.000 0.812 520 A CB 0.172 19.117 19.000 -0.093 0.000 1.056 520 A HN 0.531 nan 8.150 nan 0.000 0.489 521 W N -1.221 120.056 121.300 -0.039 0.000 3.040 521 W HA 0.663 5.323 4.660 -0.000 0.000 0.344 521 W C -0.158 176.322 176.519 -0.066 0.000 1.201 521 W CA -0.241 57.080 57.345 -0.039 0.000 1.119 521 W CB 1.491 30.930 29.460 -0.034 0.000 1.478 521 W HN 0.686 nan 8.180 nan 0.000 0.586 522 Q N 1.057 120.982 119.800 0.209 0.000 2.352 522 Q HA 0.661 5.001 4.340 -0.000 0.000 0.270 522 Q C -1.792 174.221 176.000 0.022 0.000 1.006 522 Q CA -0.496 55.330 55.803 0.038 0.000 0.880 522 Q CB 2.264 30.973 28.738 -0.048 0.000 1.392 522 Q HN 0.658 nan 8.270 nan 0.000 0.401 523 A N 2.809 125.592 122.820 -0.061 0.000 2.354 523 A HA 0.867 5.187 4.320 -0.000 0.000 0.321 523 A C -1.845 175.663 177.584 -0.126 0.000 1.125 523 A CA -0.323 51.695 52.037 -0.032 0.000 0.799 523 A CB 1.204 20.204 19.000 -0.000 0.000 1.293 523 A HN 0.649 nan 8.150 nan 0.000 0.452 531 N N -0.953 117.766 118.700 0.032 0.000 2.357 531 N HA 0.766 5.506 4.740 -0.000 0.000 0.284 531 N C -0.873 174.673 175.510 0.060 0.000 1.236 531 N CA -0.741 52.331 53.050 0.036 0.000 0.774 531 N CB 2.728 41.231 38.487 0.027 0.000 1.534 531 N HN -0.002 nan 8.380 nan 0.000 0.478 532 V N -0.597 119.352 119.914 0.057 0.000 2.546 532 V HA 0.625 4.745 4.120 -0.000 0.000 0.284 532 V C -0.078 176.069 176.094 0.088 0.000 1.050 532 V CA -0.305 62.043 62.300 0.079 0.000 0.981 532 V CB 0.984 32.836 31.823 0.049 0.000 0.990 532 V HN 0.766 nan 8.190 nan 0.000 0.474 533 T N 2.058 116.694 114.554 0.137 0.000 3.154 533 T HA 0.485 4.835 4.350 -0.000 0.000 0.381 533 T C -0.456 174.329 174.700 0.141 0.000 1.368 533 T CA -0.432 61.753 62.100 0.141 0.000 1.155 533 T CB 0.520 69.500 68.868 0.186 0.000 1.120 533 T HN 0.734 nan 8.240 nan 0.000 0.570 534 V N 5.255 125.235 119.914 0.111 0.000 2.368 534 V HA 0.464 4.584 4.120 -0.000 0.000 0.266 534 V C 0.054 176.296 176.094 0.248 0.000 1.045 534 V CA -0.275 62.110 62.300 0.141 0.000 0.899 534 V CB 0.194 32.048 31.823 0.052 0.000 1.006 534 V HN 0.914 nan 8.190 nan 0.000 0.470 535 K N 6.408 126.997 120.400 0.315 0.000 2.433 535 K HA 0.780 5.100 4.320 -0.000 0.000 0.252 535 K C -3.064 173.691 176.600 0.259 0.000 1.015 535 K CA -2.287 54.201 56.287 0.335 0.000 0.860 535 K CB 1.684 34.282 32.500 0.164 0.000 1.359 535 K HN 0.209 nan 8.250 nan 0.000 0.452 536 P HA 0.267 nan 4.420 nan 0.000 0.274 536 P C -1.204 175.888 177.300 -0.346 0.000 1.246 536 P CA -0.352 62.327 63.100 -0.702 0.000 0.795 536 P CB 0.916 32.202 31.700 -0.691 0.000 1.006 537 A N -0.176 122.412 122.820 -0.387 0.000 2.540 537 A HA 0.701 5.021 4.320 -0.000 0.000 0.291 537 A C -1.690 175.802 177.584 -0.154 0.000 1.083 537 A CA -0.427 51.497 52.037 -0.187 0.000 0.650 537 A CB 0.574 19.513 19.000 -0.103 0.000 1.292 537 A HN 0.467 nan 8.150 nan 0.000 0.435 538 A N 1.086 123.866 122.820 -0.067 0.000 2.260 538 A HA 0.763 5.083 4.320 -0.000 0.000 0.314 538 A C -0.450 177.165 177.584 0.051 0.000 1.257 538 A CA -0.168 51.849 52.037 -0.033 0.000 0.871 538 A CB 0.271 19.247 19.000 -0.040 0.000 1.166 538 A HN 1.458 nan 8.150 nan 0.000 0.522 539 H N 2.663 121.693 119.070 -0.066 0.000 3.114 539 H HA 0.357 4.913 4.556 -0.000 0.000 0.325 539 H C -3.103 172.207 175.328 -0.030 0.000 1.206 539 H CA -0.785 55.238 56.048 -0.041 0.000 1.316 539 H CB 2.181 31.922 29.762 -0.036 0.000 1.981 539 H HN 0.595 nan 8.280 nan 0.000 0.527 540 P HA 0.134 nan 4.420 nan 0.000 0.277 540 P C -0.335 177.102 177.300 0.228 0.000 1.271 540 P CA -0.600 62.550 63.100 0.082 0.000 0.795 540 P CB 0.850 32.526 31.700 -0.041 0.000 1.101 541 V N -0.115 119.869 119.914 0.117 0.000 2.456 541 V HA 0.395 4.515 4.120 -0.000 0.000 0.247 541 V C 1.218 177.384 176.094 0.120 0.000 1.056 541 V CA 1.116 63.477 62.300 0.102 0.000 1.203 541 V CB -1.580 30.279 31.823 0.060 0.000 1.185 541 V HN 1.025 nan 8.190 nan 0.000 0.477 542 G N 3.564 112.452 108.800 0.146 0.000 2.450 542 G HA2 0.629 4.589 3.960 -0.000 0.000 0.273 542 G HA3 0.629 4.589 3.960 -0.000 0.000 0.273 542 G C -0.843 174.062 174.900 0.008 0.000 1.221 542 G CA 0.050 45.229 45.100 0.131 0.000 0.900 542 G HN 0.465 nan 8.290 nan 0.000 0.483 543 T N -0.329 114.242 114.554 0.029 0.000 2.894 543 T HA 0.767 5.117 4.350 -0.000 0.000 0.309 543 T C -1.139 173.562 174.700 0.002 0.000 1.208 543 T CA -0.381 61.654 62.100 -0.108 0.000 1.016 543 T CB 2.008 70.852 68.868 -0.040 0.000 1.192 543 T HN 0.675 nan 8.240 nan 0.000 0.491 544 T N 1.717 116.241 114.554 -0.050 0.000 2.923 544 T HA 0.713 5.063 4.350 -0.000 0.000 0.311 544 T C -1.760 172.943 174.700 0.006 0.000 1.183 544 T CA -0.589 61.547 62.100 0.060 0.000 1.020 544 T CB 1.179 70.159 68.868 0.186 0.000 1.165 544 T HN 0.370 nan 8.240 nan 0.000 0.482 545 L N 2.173 123.411 121.223 0.024 0.000 2.516 545 L HA 0.514 4.854 4.340 -0.000 0.000 0.267 545 L C -0.420 176.463 176.870 0.022 0.000 0.957 545 L CA -0.516 54.330 54.840 0.010 0.000 0.860 545 L CB 2.138 44.204 42.059 0.012 0.000 1.265 545 L HN 0.525 nan 8.230 nan 0.000 0.403 546 E N 1.492 121.701 120.200 0.014 0.000 2.231 546 E HA 0.764 5.114 4.350 -0.000 0.000 0.277 546 E C -1.281 175.343 176.600 0.040 0.000 0.999 546 E CA -0.426 55.993 56.400 0.032 0.000 0.827 546 E CB 1.889 31.608 29.700 0.032 0.000 1.101 546 E HN 0.305 nan 8.360 nan 0.000 0.393 547 V N 4.748 124.692 119.914 0.050 0.000 2.567 547 V HA 0.326 4.446 4.120 -0.000 0.000 0.298 547 V C -1.383 174.746 176.094 0.057 0.000 1.047 547 V CA -0.758 61.575 62.300 0.053 0.000 0.880 547 V CB 1.151 33.003 31.823 0.048 0.000 1.009 547 V HN 0.455 nan 8.190 nan 0.000 0.429 548 L N 3.993 125.252 121.223 0.060 0.000 2.388 548 L HA 0.526 4.865 4.340 -0.000 0.000 0.267 548 L C 0.198 177.096 176.870 0.048 0.000 0.995 548 L CA -0.053 54.820 54.840 0.055 0.000 0.864 548 L CB 1.248 43.342 42.059 0.058 0.000 1.216 548 L HN 0.501 nan 8.230 nan 0.000 0.430 549 D N 2.509 122.934 120.400 0.042 0.000 2.354 549 D HA 0.531 5.171 4.640 -0.000 0.000 0.238 549 D C -0.372 175.946 176.300 0.030 0.000 1.250 549 D CA 0.438 54.459 54.000 0.035 0.000 0.911 549 D CB 1.172 41.992 40.800 0.033 0.000 1.163 549 D HN 0.422 nan 8.370 nan 0.000 0.456 562 R N -1.242 119.252 120.500 -0.009 0.000 3.853 562 R HA 0.964 5.304 4.340 -0.000 0.000 0.253 562 R C 0.499 176.793 176.300 -0.010 0.000 1.046 562 R CA 1.043 57.131 56.100 -0.020 0.000 0.856 562 R CB -0.481 29.793 30.300 -0.043 0.000 1.667 562 R HN 2.475 nan 8.270 nan 0.000 0.400 563 T N -1.301 113.245 114.554 -0.013 0.000 2.923 563 T HA 0.479 4.829 4.350 -0.000 0.000 0.281 563 T C 0.856 175.570 174.700 0.024 0.000 0.995 563 T CA 0.101 62.204 62.100 0.006 0.000 0.985 563 T CB 1.623 70.496 68.868 0.007 0.000 1.114 563 T HN 0.776 nan 8.240 nan 0.000 0.548 564 E N 0.784 121.007 120.200 0.039 0.000 2.012 564 E HA 0.039 4.389 4.350 -0.000 0.000 0.192 564 E C 1.917 178.579 176.600 0.104 0.000 0.977 564 E CA 1.063 57.499 56.400 0.060 0.000 0.832 564 E CB -0.177 29.549 29.700 0.044 0.000 0.790 564 E HN 0.593 nan 8.360 nan 0.000 0.466 565 K N -0.597 119.869 120.400 0.109 0.000 2.296 565 K HA -0.025 4.295 4.320 -0.000 0.000 0.200 565 K C 1.909 178.621 176.600 0.187 0.000 1.048 565 K CA 1.197 57.585 56.287 0.168 0.000 0.966 565 K CB -0.054 32.524 32.500 0.129 0.000 0.754 565 K HN 0.229 nan 8.250 nan 0.000 0.466 566 T N 1.363 115.990 114.554 0.121 0.000 2.720 566 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 566 T C 1.412 176.174 174.700 0.104 0.000 1.037 566 T CA 1.256 63.421 62.100 0.107 0.000 1.144 566 T CB -0.091 68.803 68.868 0.045 0.000 0.864 566 T HN 0.218 nan 8.240 nan 0.000 0.444 567 E N 0.612 120.851 120.200 0.064 0.000 2.085 567 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 567 E C 1.728 178.385 176.600 0.095 0.000 0.994 567 E CA 0.830 57.251 56.400 0.034 0.000 0.801 567 E CB -0.597 29.128 29.700 0.041 0.000 0.743 567 E HN 0.584 nan 8.360 nan 0.000 0.453 568 F N 1.741 121.685 119.950 -0.010 0.000 2.134 568 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 568 F C 1.692 177.475 175.800 -0.028 0.000 1.097 568 F CA 1.373 59.310 58.000 -0.106 0.000 1.264 568 F CB -0.264 38.576 39.000 -0.267 0.000 1.001 568 F HN -0.005 nan 8.300 nan 0.000 0.479 569 N N -0.349 118.372 118.700 0.036 0.000 2.272 569 N HA -0.179 4.561 4.740 -0.000 0.000 0.185 569 N C 1.546 177.006 175.510 -0.085 0.000 1.014 569 N CA 1.376 54.401 53.050 -0.041 0.000 0.870 569 N CB -0.532 38.029 38.487 0.122 0.000 0.975 569 N HN 0.416 nan 8.380 nan 0.000 0.433 570 H N -0.193 118.793 119.070 -0.138 0.000 2.363 570 H HA 0.191 4.747 4.556 -0.000 0.000 0.301 570 H C 1.923 177.155 175.328 -0.161 0.000 1.074 570 H CA 0.878 56.862 56.048 -0.107 0.000 1.354 570 H CB -0.060 29.669 29.762 -0.056 0.000 1.397 570 H HN 0.139 nan 8.280 nan 0.000 0.516 571 I N -0.075 120.417 120.570 -0.130 0.000 2.252 571 I HA -0.239 3.930 4.170 -0.000 0.000 0.245 571 I C 2.194 178.129 176.117 -0.303 0.000 1.102 571 I CA 1.479 62.654 61.300 -0.209 0.000 1.385 571 I CB -0.074 37.768 38.000 -0.263 0.000 1.064 571 I HN 0.248 nan 8.210 nan 0.000 0.414 572 D N 0.714 120.798 120.400 -0.528 0.000 2.116 572 D HA -0.271 4.369 4.640 -0.000 0.000 0.193 572 D C 2.012 178.202 176.300 -0.184 0.000 0.998 572 D CA 1.531 55.279 54.000 -0.421 0.000 0.836 572 D CB -0.004 40.504 40.800 -0.488 0.000 0.951 572 D HN 0.208 nan 8.370 nan 0.000 0.449 573 E N 0.294 120.392 120.200 -0.169 0.000 2.023 573 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 573 E C 2.337 178.879 176.600 -0.096 0.000 1.003 573 E CA 1.179 57.515 56.400 -0.108 0.000 0.809 573 E CB -0.668 28.946 29.700 -0.144 0.000 0.755 573 E HN 0.426 nan 8.360 nan 0.000 0.449 574 I N 0.421 120.932 120.570 -0.099 0.000 2.074 574 I HA -0.346 3.824 4.170 -0.000 0.000 0.238 574 I C 2.168 178.253 176.117 -0.053 0.000 1.037 574 I CA 1.328 62.590 61.300 -0.062 0.000 1.301 574 I CB -0.456 37.517 38.000 -0.045 0.000 1.016 574 I HN 0.256 nan 8.210 nan 0.000 0.400 575 I N 0.421 120.963 120.570 -0.047 0.000 2.315 575 I HA -0.319 3.851 4.170 -0.000 0.000 0.251 575 I C 2.588 178.694 176.117 -0.017 0.000 1.125 575 I CA 1.574 62.875 61.300 0.003 0.000 1.392 575 I CB -1.543 36.483 38.000 0.044 0.000 1.065 575 I HN 0.353 nan 8.210 nan 0.000 0.424 576 R N 0.989 121.445 120.500 -0.074 0.000 2.070 576 R HA -0.192 4.148 4.340 -0.000 0.000 0.233 576 R C 2.461 178.573 176.300 -0.315 0.000 1.137 576 R CA 1.541 57.499 56.100 -0.235 0.000 0.945 576 R CB -0.113 30.056 30.300 -0.219 0.000 0.845 576 R HN 0.103 nan 8.270 nan 0.000 0.430 577 R N 0.477 120.828 120.500 -0.248 0.000 2.148 577 R HA -0.165 4.175 4.340 -0.000 0.000 0.230 577 R C 2.270 178.582 176.300 0.020 0.000 1.120 577 R CA 2.472 58.493 56.100 -0.132 0.000 0.902 577 R CB -0.918 29.362 30.300 -0.033 0.000 0.839 577 R HN 0.282 nan 8.270 nan 0.000 0.431 578 I N 0.240 120.820 120.570 0.016 0.000 2.143 578 I HA -0.398 3.772 4.170 -0.000 0.000 0.245 578 I C 2.459 178.553 176.117 -0.037 0.000 1.068 578 I CA 1.675 62.990 61.300 0.025 0.000 1.326 578 I CB -0.609 37.400 38.000 0.015 0.000 1.028 578 I HN 0.354 nan 8.210 nan 0.000 0.412 579 A N 1.047 123.795 122.820 -0.120 0.000 1.884 579 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 579 A C 2.285 179.731 177.584 -0.229 0.000 1.197 579 A CA 2.014 53.903 52.037 -0.246 0.000 0.637 579 A CB -1.096 17.554 19.000 -0.583 0.000 0.827 579 A HN 0.453 nan 8.150 nan 0.000 0.450 580 L N -1.034 120.092 121.223 -0.162 0.000 2.083 580 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 580 L C 3.028 179.967 176.870 0.115 0.000 1.083 580 L CA 0.959 55.880 54.840 0.135 0.000 0.752 580 L CB -0.549 41.550 42.059 0.067 0.000 0.899 580 L HN 0.445 nan 8.230 nan 0.000 0.433 581 A N -0.499 122.227 122.820 -0.156 0.000 1.969 581 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 581 A C 1.189 178.742 177.584 -0.053 0.000 1.169 581 A CA 1.114 53.002 52.037 -0.248 0.000 0.635 581 A CB -0.062 18.910 19.000 -0.046 0.000 0.810 581 A HN 0.223 nan 8.150 nan 0.000 0.445 582 R N -1.088 119.426 120.500 0.023 0.000 2.494 582 R HA 0.304 4.644 4.340 -0.000 0.000 0.284 582 R C -0.800 175.554 176.300 0.091 0.000 1.525 582 R CA -0.477 55.649 56.100 0.043 0.000 1.460 582 R CB -0.237 30.070 30.300 0.012 0.000 1.134 582 R HN 0.325 nan 8.270 nan 0.000 0.592 583 F N 1.557 121.450 119.950 -0.095 0.000 2.641 583 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 583 F C 1.747 177.528 175.800 -0.033 0.000 1.146 583 F CA 1.196 59.161 58.000 -0.058 0.000 1.464 583 F CB 0.220 39.188 39.000 -0.054 0.000 1.101 583 F HN 0.365 nan 8.300 nan 0.000 0.585 584 D N -0.417 120.050 120.400 0.112 0.000 2.325 584 D HA 0.034 4.674 4.640 -0.000 0.000 0.225 584 D C 0.166 176.483 176.300 0.028 0.000 1.096 584 D CA 0.419 54.455 54.000 0.060 0.000 0.844 584 D CB 0.058 40.882 40.800 0.041 0.000 0.925 584 D HN 0.136 nan 8.370 nan 0.000 0.513 585 V N 0.379 120.301 119.914 0.013 0.000 2.567 585 V HA 0.313 4.433 4.120 -0.000 0.000 0.298 585 V C -0.568 175.529 176.094 0.005 0.000 1.047 585 V CA -0.464 61.841 62.300 0.009 0.000 0.880 585 V CB 1.536 33.365 31.823 0.011 0.000 1.009 585 V HN 0.052 nan 8.190 nan 0.000 0.429 586 T N 8.249 122.809 114.554 0.010 0.000 2.928 586 T HA 0.503 4.853 4.350 -0.000 0.000 0.305 586 T C -0.078 174.637 174.700 0.024 0.000 1.035 586 T CA 0.551 62.660 62.100 0.015 0.000 1.145 586 T CB 0.054 68.926 68.868 0.006 0.000 0.963 586 T HN 0.651 nan 8.240 nan 0.000 0.545 587 I N 3.121 123.716 120.570 0.043 0.000 2.569 587 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 587 I C -0.512 175.577 176.117 -0.048 0.000 1.088 587 I CA -0.947 60.375 61.300 0.037 0.000 1.047 587 I CB 1.862 39.936 38.000 0.123 0.000 1.237 587 I HN 0.524 nan 8.210 nan 0.000 0.421 588 N N 6.596 125.261 118.700 -0.059 0.000 2.524 588 N HA 0.399 5.139 4.740 -0.000 0.000 0.261 588 N C -1.394 174.073 175.510 -0.071 0.000 0.998 588 N CA -0.532 52.457 53.050 -0.101 0.000 0.915 588 N CB 2.928 41.378 38.487 -0.062 0.000 1.187 588 N HN 0.375 nan 8.380 nan 0.000 0.507 589 L N 2.280 123.438 121.223 -0.107 0.000 2.272 589 L HA 0.487 4.827 4.340 -0.000 0.000 0.289 589 L C 0.145 177.039 176.870 0.042 0.000 1.032 589 L CA -0.137 54.693 54.840 -0.016 0.000 0.810 589 L CB 1.063 43.106 42.059 -0.026 0.000 1.205 589 L HN 0.540 nan 8.230 nan 0.000 0.422 590 S N 3.740 119.492 115.700 0.086 0.000 2.638 590 S HA 0.611 5.081 4.470 -0.000 0.000 0.302 590 S C -1.067 173.631 174.600 0.162 0.000 1.096 590 S CA -0.590 57.664 58.200 0.091 0.000 0.953 590 S CB 1.306 64.531 63.200 0.042 0.000 1.107 590 S HN 0.844 nan 8.310 nan 0.000 0.503 591 H N 1.048 120.077 119.070 -0.068 0.000 3.018 591 H HA 0.332 4.888 4.556 -0.000 0.000 0.334 591 H C -0.712 174.536 175.328 -0.133 0.000 0.983 591 H CA -0.681 55.272 56.048 -0.158 0.000 1.363 591 H CB 0.513 29.967 29.762 -0.512 0.000 1.668 591 H HN 0.897 nan 8.280 nan 0.000 0.513 592 N N 3.565 122.212 118.700 -0.089 0.000 2.714 592 N HA -0.201 4.539 4.740 -0.000 0.000 0.253 592 N C 1.090 176.550 175.510 -0.083 0.000 1.024 592 N CA 1.251 54.214 53.050 -0.146 0.000 0.726 592 N CB -1.402 36.910 38.487 -0.291 0.000 0.908 592 N HN 1.119 nan 8.380 nan 0.000 0.542 593 G N -1.051 107.729 108.800 -0.033 0.000 2.220 593 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.269 593 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.269 593 G C 0.139 175.022 174.900 -0.030 0.000 0.977 593 G CA 1.193 46.277 45.100 -0.027 0.000 0.634 593 G HN 0.715 nan 8.290 nan 0.000 0.539 594 K N 1.163 121.539 120.400 -0.040 0.000 2.267 594 K HA 0.549 4.869 4.320 -0.000 0.000 0.282 594 K C 0.697 177.286 176.600 -0.019 0.000 1.078 594 K CA -0.900 55.363 56.287 -0.040 0.000 0.903 594 K CB 0.162 32.621 32.500 -0.067 0.000 1.111 594 K HN 0.034 nan 8.250 nan 0.000 0.475 595 I N 6.562 127.121 120.570 -0.019 0.000 2.662 595 I HA -0.098 4.072 4.170 -0.000 0.000 0.285 595 I C 0.750 176.858 176.117 -0.015 0.000 1.161 595 I CA 0.533 61.822 61.300 -0.018 0.000 1.415 595 I CB 0.807 38.789 38.000 -0.029 0.000 1.385 595 I HN 0.636 nan 8.210 nan 0.000 0.552 596 V N 7.972 127.887 119.914 0.002 0.000 2.521 596 V HA 0.131 4.251 4.120 -0.000 0.000 0.239 596 V C 0.720 176.793 176.094 -0.035 0.000 1.053 596 V CA 0.751 63.068 62.300 0.029 0.000 1.073 596 V CB -0.104 31.820 31.823 0.168 0.000 0.746 596 V HN 0.735 nan 8.190 nan 0.000 0.476 597 R N 0.360 120.781 120.500 -0.131 0.000 2.668 597 R HA 0.650 4.990 4.340 -0.000 0.000 0.272 597 R C -1.141 174.899 176.300 -0.433 0.000 1.019 597 R CA -0.567 55.336 56.100 -0.328 0.000 0.894 597 R CB 2.032 31.997 30.300 -0.558 0.000 1.228 597 R HN 0.195 nan 8.270 nan 0.000 0.460 598 Q N 2.306 121.852 119.800 -0.424 0.000 2.490 598 Q HA 0.257 4.597 4.340 -0.000 0.000 0.255 598 Q C -1.573 174.296 176.000 -0.219 0.000 0.997 598 Q CA -0.646 54.982 55.803 -0.292 0.000 0.709 598 Q CB 1.001 29.659 28.738 -0.132 0.000 1.255 598 Q HN 0.632 nan 8.270 nan 0.000 0.486 599 Y N 2.521 122.777 120.300 -0.074 0.000 2.650 599 Y HA 0.330 4.880 4.550 -0.000 0.000 0.343 599 Y C 0.552 176.384 175.900 -0.112 0.000 1.078 599 Y CA -0.641 57.388 58.100 -0.119 0.000 1.356 599 Y CB 0.229 38.596 38.460 -0.155 0.000 1.204 599 Y HN 0.339 nan 8.280 nan 0.000 0.508 600 R N 1.524 122.049 120.500 0.042 0.000 2.643 600 R HA 0.466 4.806 4.340 -0.000 0.000 0.270 600 R C 0.306 176.596 176.300 -0.016 0.000 1.061 600 R CA -0.180 55.924 56.100 0.007 0.000 1.107 600 R CB 0.646 30.948 30.300 0.004 0.000 0.999 600 R HN 0.738 nan 8.270 nan 0.000 0.460 601 A N 2.533 125.350 122.820 -0.005 0.000 2.332 601 A HA 0.316 4.636 4.320 -0.000 0.000 0.258 601 A C -0.379 177.219 177.584 0.022 0.000 1.087 601 A CA -0.446 51.590 52.037 -0.002 0.000 0.802 601 A CB 0.871 19.878 19.000 0.012 0.000 1.042 601 A HN 0.451 nan 8.150 nan 0.000 0.489 602 V N 3.919 123.868 119.914 0.059 0.000 2.417 602 V HA 0.376 4.496 4.120 -0.000 0.000 0.291 602 V C -1.607 174.534 176.094 0.077 0.000 1.024 602 V CA -1.017 61.340 62.300 0.094 0.000 0.861 602 V CB 1.242 33.180 31.823 0.192 0.000 0.985 602 V HN 0.985 nan 8.190 nan 0.000 0.436 603 P HA 0.146 nan 4.420 nan 0.000 0.282 603 P C -0.273 177.052 177.300 0.041 0.000 1.286 603 P CA -0.495 62.630 63.100 0.042 0.000 0.777 603 P CB 0.606 32.327 31.700 0.034 0.000 1.184 604 E N -0.029 120.187 120.200 0.027 0.000 2.406 604 E HA 0.188 4.538 4.350 -0.000 0.000 0.258 604 E C 0.895 177.508 176.600 0.022 0.000 1.043 604 E CA 0.827 57.239 56.400 0.019 0.000 0.929 604 E CB -0.917 28.790 29.700 0.011 0.000 0.969 604 E HN 0.724 nan 8.360 nan 0.000 0.462 605 G N 3.758 112.570 108.800 0.021 0.000 2.350 605 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.298 605 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.298 605 G C 0.620 175.545 174.900 0.041 0.000 1.037 605 G CA 0.384 45.499 45.100 0.024 0.000 1.074 605 G HN 0.697 nan 8.290 nan 0.000 0.511 606 G N -1.226 107.609 108.800 0.058 0.000 2.829 606 G HA2 0.521 4.481 3.960 -0.000 0.000 0.173 606 G HA3 0.521 4.481 3.960 -0.000 0.000 0.173 606 G C -0.027 174.927 174.900 0.089 0.000 1.476 606 G CA -0.196 44.946 45.100 0.068 0.000 1.072 606 G HN 0.366 nan 8.290 nan 0.000 0.577 607 Q N 0.166 120.028 119.800 0.103 0.000 2.465 607 Q HA 0.308 4.648 4.340 -0.000 0.000 0.237 607 Q C 0.953 177.062 176.000 0.182 0.000 1.051 607 Q CA -0.146 55.729 55.803 0.120 0.000 0.874 607 Q CB 1.441 30.233 28.738 0.089 0.000 1.207 607 Q HN 0.519 nan 8.270 nan 0.000 0.508 608 K N 1.681 122.227 120.400 0.243 0.000 2.155 608 K HA -0.141 4.179 4.320 -0.000 0.000 0.203 608 K C 1.012 177.821 176.600 0.347 0.000 1.052 608 K CA 0.941 57.467 56.287 0.399 0.000 0.948 608 K CB 0.551 33.303 32.500 0.419 0.000 0.728 608 K HN 0.339 nan 8.250 nan 0.000 0.448 609 E N 0.588 120.916 120.200 0.213 0.000 2.058 609 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 609 E C 1.838 178.464 176.600 0.042 0.000 0.997 609 E CA 1.193 57.638 56.400 0.076 0.000 0.801 609 E CB -0.042 29.703 29.700 0.074 0.000 0.746 609 E HN 0.064 nan 8.360 nan 0.000 0.450 610 R N 0.476 121.016 120.500 0.067 0.000 2.132 610 R HA -0.128 4.212 4.340 -0.000 0.000 0.233 610 R C 2.343 178.649 176.300 0.010 0.000 1.125 610 R CA 2.165 58.288 56.100 0.038 0.000 0.914 610 R CB -0.418 29.908 30.300 0.044 0.000 0.845 610 R HN 0.082 nan 8.270 nan 0.000 0.431 611 R N 0.051 120.548 120.500 -0.005 0.000 2.103 611 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 611 R C 2.219 178.414 176.300 -0.174 0.000 1.142 611 R CA 1.928 57.945 56.100 -0.138 0.000 0.960 611 R CB -0.551 29.524 30.300 -0.373 0.000 0.858 611 R HN 0.284 nan 8.270 nan 0.000 0.439 612 L N 0.434 121.624 121.223 -0.056 0.000 2.042 612 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 612 L C 2.137 178.947 176.870 -0.100 0.000 1.076 612 L CA 2.397 57.184 54.840 -0.088 0.000 0.749 612 L CB -0.952 40.938 42.059 -0.283 0.000 0.893 612 L HN 0.268 nan 8.230 nan 0.000 0.432 613 G N -1.133 107.633 108.800 -0.057 0.000 2.418 613 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 613 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 613 G C 1.570 176.474 174.900 0.005 0.000 1.158 613 G CA 0.679 45.771 45.100 -0.014 0.000 0.771 613 G HN 0.641 nan 8.290 nan 0.000 0.545 614 A N 0.372 123.199 122.820 0.013 0.000 2.015 614 A HA 0.181 4.501 4.320 -0.000 0.000 0.219 614 A C 2.310 179.984 177.584 0.151 0.000 1.163 614 A CA 1.011 53.102 52.037 0.089 0.000 0.646 614 A CB -0.209 18.873 19.000 0.137 0.000 0.806 614 A HN 0.409 nan 8.150 nan 0.000 0.448 615 I N -1.633 118.909 120.570 -0.046 0.000 2.703 615 I HA -0.114 4.056 4.170 -0.000 0.000 0.259 615 I C 1.262 177.315 176.117 -0.107 0.000 1.151 615 I CA 0.622 61.798 61.300 -0.205 0.000 1.470 615 I CB 0.014 37.684 38.000 -0.551 0.000 1.112 615 I HN 0.307 nan 8.210 nan 0.000 0.437 616 C N 0.963 120.207 119.300 -0.093 0.000 3.336 616 C HA 0.585 5.045 4.460 -0.000 0.000 0.291 616 C C 1.134 176.128 174.990 0.007 0.000 1.363 616 C CA -0.297 58.670 59.018 -0.085 0.000 1.737 616 C CB -0.813 26.775 27.740 -0.254 0.000 2.274 616 C HN 0.666 nan 8.230 nan 0.000 0.663 617 G N 1.166 109.984 108.800 0.030 0.000 2.787 617 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.685 617 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.685 617 G C 0.603 175.544 174.900 0.069 0.000 1.437 617 G CA 0.193 45.324 45.100 0.051 0.000 0.872 617 G HN 0.387 nan 8.290 nan 0.000 0.566 618 T N -0.302 114.283 114.554 0.051 0.000 2.915 618 T HA 0.168 4.518 4.350 -0.000 0.000 0.269 618 T C 2.720 177.451 174.700 0.051 0.000 1.071 618 T CA 2.678 64.803 62.100 0.042 0.000 1.132 618 T CB -0.469 68.415 68.868 0.026 0.000 0.878 618 T HN 2.025 nan 8.240 nan 0.000 0.479 619 A N 0.820 123.680 122.820 0.067 0.000 1.873 619 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 619 A C 2.057 179.699 177.584 0.095 0.000 1.193 619 A CA 1.969 54.048 52.037 0.070 0.000 0.629 619 A CB -1.283 17.761 19.000 0.074 0.000 0.826 619 A HN 0.667 nan 8.150 nan 0.000 0.447 620 F N -0.071 119.866 119.950 -0.021 0.000 2.098 620 F HA -0.042 4.485 4.527 -0.000 0.000 0.294 620 F C 1.959 177.730 175.800 -0.049 0.000 1.107 620 F CA 1.572 59.555 58.000 -0.027 0.000 1.234 620 F CB -0.395 38.582 39.000 -0.038 0.000 1.002 620 F HN 0.196 nan 8.300 nan 0.000 0.472 621 L N 0.652 121.944 121.223 0.114 0.000 2.103 621 L HA -0.297 4.043 4.340 -0.000 0.000 0.215 621 L C 2.194 178.991 176.870 -0.123 0.000 1.080 621 L CA 2.176 56.988 54.840 -0.046 0.000 0.764 621 L CB -0.601 41.456 42.059 -0.002 0.000 0.890 621 L HN 0.277 nan 8.230 nan 0.000 0.435 622 E N -1.151 119.004 120.200 -0.076 0.000 2.152 622 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 622 E C 1.767 178.311 176.600 -0.093 0.000 0.983 622 E CA 0.770 57.136 56.400 -0.058 0.000 0.818 622 E CB 0.096 29.786 29.700 -0.016 0.000 0.758 622 E HN 0.526 nan 8.360 nan 0.000 0.467 623 Q N -0.542 119.154 119.800 -0.173 0.000 2.319 623 Q HA 0.200 4.540 4.340 -0.000 0.000 0.202 623 Q C -0.164 175.641 176.000 -0.325 0.000 0.896 623 Q CA -0.029 55.658 55.803 -0.193 0.000 0.942 623 Q CB 0.658 29.304 28.738 -0.153 0.000 1.083 623 Q HN 0.088 nan 8.270 nan 0.000 0.510 624 A N 1.175 123.727 122.820 -0.448 0.000 2.524 624 A HA 0.243 4.563 4.320 -0.000 0.000 0.250 624 A C -0.301 177.258 177.584 -0.042 0.000 1.078 624 A CA 0.127 51.924 52.037 -0.400 0.000 0.761 624 A CB -0.127 18.612 19.000 -0.436 0.000 1.012 624 A HN 0.323 nan 8.150 nan 0.000 0.500 625 L N 3.203 124.454 121.223 0.046 0.000 2.301 625 L HA 0.437 4.777 4.340 -0.000 0.000 0.278 625 L C 0.727 177.682 176.870 0.142 0.000 1.022 625 L CA -0.473 54.406 54.840 0.065 0.000 0.854 625 L CB 1.224 43.267 42.059 -0.028 0.000 1.226 625 L HN 0.840 nan 8.230 nan 0.000 0.429 626 A N 5.379 128.313 122.820 0.191 0.000 2.477 626 A HA 0.418 4.738 4.320 -0.000 0.000 0.246 626 A C -0.350 177.153 177.584 -0.136 0.000 1.078 626 A CA 0.094 52.102 52.037 -0.048 0.000 0.770 626 A CB 0.364 19.383 19.000 0.030 0.000 1.011 626 A HN 0.742 nan 8.150 nan 0.000 0.494 627 I N 0.867 121.284 120.570 -0.255 0.000 2.533 627 I HA 0.596 4.766 4.170 -0.000 0.000 0.290 627 I C -1.026 175.015 176.117 -0.126 0.000 1.056 627 I CA -0.440 60.754 61.300 -0.176 0.000 1.057 627 I CB 1.891 39.739 38.000 -0.253 0.000 1.240 627 I HN 0.733 nan 8.210 nan 0.000 0.423 628 E N 7.740 127.971 120.200 0.052 0.000 2.325 628 E HA 0.312 4.662 4.350 -0.000 0.000 0.248 628 E C -1.902 174.918 176.600 0.367 0.000 0.912 628 E CA -0.470 55.997 56.400 0.112 0.000 0.782 628 E CB 1.434 31.159 29.700 0.043 0.000 1.264 628 E HN 0.550 nan 8.360 nan 0.000 0.417 629 W N 2.405 123.667 121.300 -0.064 0.000 2.781 629 W HA 0.483 5.143 4.660 -0.000 0.000 0.345 629 W C -0.612 176.014 176.519 0.180 0.000 1.085 629 W CA -0.641 56.707 57.345 0.005 0.000 1.198 629 W CB 2.349 31.688 29.460 -0.203 0.000 1.423 629 W HN 0.399 nan 8.180 nan 0.000 0.532 630 Q N 2.536 122.464 119.800 0.215 0.000 2.443 630 Q HA 0.175 4.515 4.340 -0.000 0.000 0.258 630 Q C -1.865 174.260 176.000 0.209 0.000 0.967 630 Q CA -0.302 55.616 55.803 0.192 0.000 0.951 630 Q CB 1.568 30.356 28.738 0.082 0.000 1.459 630 Q HN 0.722 nan 8.270 nan 0.000 0.415 631 H N 2.924 121.888 119.070 -0.175 0.000 2.538 631 H HA 0.368 4.924 4.556 -0.000 0.000 0.239 631 H C 0.377 175.570 175.328 -0.223 0.000 1.401 631 H CA -0.141 55.773 56.048 -0.223 0.000 1.499 631 H CB 1.416 31.004 29.762 -0.291 0.000 1.624 631 H HN 1.034 nan 8.280 nan 0.000 0.524 632 G N 2.206 110.979 108.800 -0.045 0.000 2.536 632 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.277 632 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.277 632 G C 0.867 175.733 174.900 -0.056 0.000 1.155 632 G CA 0.433 45.499 45.100 -0.057 0.000 0.960 632 G HN 0.547 nan 8.290 nan 0.000 0.544 633 D N 1.086 121.449 120.400 -0.061 0.000 2.224 633 D HA 0.026 4.666 4.640 -0.000 0.000 0.205 633 D C 1.372 177.636 176.300 -0.061 0.000 0.965 633 D CA 0.599 54.574 54.000 -0.041 0.000 0.852 633 D CB 0.104 40.893 40.800 -0.018 0.000 0.947 633 D HN 0.308 nan 8.370 nan 0.000 0.494 634 L N 2.050 123.167 121.223 -0.176 0.000 2.361 634 L HA 0.171 4.511 4.340 -0.000 0.000 0.278 634 L C 0.017 176.807 176.870 -0.133 0.000 1.113 634 L CA 0.706 55.355 54.840 -0.319 0.000 0.849 634 L CB 0.692 42.145 42.059 -1.010 0.000 1.155 634 L HN -0.143 nan 8.230 nan 0.000 0.452 635 T N 4.269 118.940 114.554 0.196 0.000 2.921 635 T HA 0.491 4.841 4.350 -0.000 0.000 0.297 635 T C -0.657 174.279 174.700 0.394 0.000 1.013 635 T CA -0.480 61.816 62.100 0.326 0.000 0.990 635 T CB 2.310 71.268 68.868 0.150 0.000 1.023 635 T HN 0.300 nan 8.240 nan 0.000 0.447 636 L N 4.091 125.524 121.223 0.349 0.000 2.388 636 L HA 0.577 4.917 4.340 -0.000 0.000 0.267 636 L C -0.518 176.366 176.870 0.023 0.000 0.995 636 L CA -0.362 54.531 54.840 0.089 0.000 0.864 636 L CB 0.521 42.423 42.059 -0.262 0.000 1.216 636 L HN 0.516 nan 8.230 nan 0.000 0.430 637 R N 2.884 123.400 120.500 0.027 0.000 2.875 637 R HA 0.979 5.319 4.340 -0.000 0.000 0.251 637 R C -0.027 176.230 176.300 -0.071 0.000 1.123 637 R CA -0.532 55.526 56.100 -0.070 0.000 1.064 637 R CB 1.526 31.758 30.300 -0.113 0.000 1.205 637 R HN 0.778 nan 8.270 nan 0.000 0.503 638 G N -0.195 108.386 108.800 -0.365 0.000 2.306 638 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.262 638 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.262 638 G C -1.720 172.805 174.900 -0.625 0.000 1.263 638 G CA -0.820 44.013 45.100 -0.444 0.000 1.088 638 G HN 0.433 nan 8.290 nan 0.000 0.489 639 W N -1.127 120.294 121.300 0.203 0.000 3.031 639 W HA 0.669 5.329 4.660 -0.000 0.000 0.337 639 W C -0.828 175.832 176.519 0.236 0.000 1.187 639 W CA -0.791 56.667 57.345 0.189 0.000 1.166 639 W CB 2.163 31.780 29.460 0.261 0.000 1.437 639 W HN 0.572 nan 8.180 nan 0.000 0.551 640 V N 1.370 121.478 119.914 0.324 0.000 2.668 640 V HA 0.441 4.561 4.120 -0.000 0.000 0.304 640 V C 0.003 176.111 176.094 0.024 0.000 1.071 640 V CA -0.870 61.559 62.300 0.216 0.000 0.894 640 V CB 1.361 33.223 31.823 0.065 0.000 1.008 640 V HN 0.624 nan 8.190 nan 0.000 0.425 641 A N 2.947 125.749 122.820 -0.030 0.000 2.425 641 A HA 0.392 4.712 4.320 -0.000 0.000 0.249 641 A C 0.270 177.806 177.584 -0.079 0.000 1.084 641 A CA -0.083 51.844 52.037 -0.182 0.000 0.781 641 A CB 0.166 19.072 19.000 -0.158 0.000 1.019 641 A HN 0.902 nan 8.150 nan 0.000 0.490 642 D N 3.088 123.423 120.400 -0.109 0.000 2.479 642 D HA 0.061 4.701 4.640 -0.000 0.000 0.257 642 D C -1.414 174.850 176.300 -0.061 0.000 1.230 642 D CA -1.341 52.591 54.000 -0.112 0.000 0.912 642 D CB 0.700 41.385 40.800 -0.192 0.000 1.130 642 D HN 0.148 nan 8.370 nan 0.000 0.515 643 P HA -0.210 nan 4.420 nan 0.000 0.215 643 P C 1.336 178.647 177.300 0.019 0.000 1.163 643 P CA 1.113 64.210 63.100 -0.005 0.000 0.894 643 P CB -0.001 31.687 31.700 -0.019 0.000 0.791 644 N N -1.152 117.541 118.700 -0.012 0.000 2.182 644 N HA -0.209 4.531 4.740 -0.000 0.000 0.192 644 N C 0.564 176.231 175.510 0.261 0.000 1.007 644 N CA 1.040 54.124 53.050 0.056 0.000 0.873 644 N CB -0.224 38.233 38.487 -0.050 0.000 0.998 644 N HN 0.403 nan 8.380 nan 0.000 0.436 645 H N -1.133 117.926 119.070 -0.017 0.000 2.481 645 H HA 0.172 4.728 4.556 -0.000 0.000 0.273 645 H C -0.571 174.749 175.328 -0.013 0.000 1.145 645 H CA -0.423 55.614 56.048 -0.017 0.000 0.964 645 H CB 0.607 30.354 29.762 -0.026 0.000 1.722 645 H HN -0.036 nan 8.280 nan 0.000 0.573 646 T N 2.141 116.760 114.554 0.108 0.000 2.753 646 T HA 0.106 4.456 4.350 -0.000 0.000 0.297 646 T C 0.620 175.351 174.700 0.052 0.000 0.981 646 T CA -0.557 61.586 62.100 0.071 0.000 0.956 646 T CB 1.016 69.922 68.868 0.063 0.000 0.936 646 T HN 0.387 nan 8.240 nan 0.000 0.463 647 T N 1.783 116.362 114.554 0.042 0.000 2.913 647 T HA 0.331 4.681 4.350 -0.000 0.000 0.287 647 T C -1.771 172.942 174.700 0.021 0.000 1.008 647 T CA -2.058 60.057 62.100 0.024 0.000 1.067 647 T CB 1.157 70.035 68.868 0.016 0.000 0.996 647 T HN 0.071 nan 8.240 nan 0.000 0.513 648 P HA -0.037 nan 4.420 nan 0.000 0.220 648 P C 1.392 178.689 177.300 -0.005 0.000 1.144 648 P CA 1.154 64.255 63.100 0.002 0.000 0.800 648 P CB -0.199 31.500 31.700 -0.001 0.000 0.772 649 A N -0.774 122.048 122.820 0.003 0.000 1.897 649 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 649 A C 2.176 179.761 177.584 0.002 0.000 1.181 649 A CA 1.146 53.184 52.037 0.000 0.000 0.620 649 A CB -1.448 17.557 19.000 0.009 0.000 0.821 649 A HN 0.122 nan 8.150 nan 0.000 0.443 650 L N -0.620 120.620 121.223 0.029 0.000 2.056 650 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 650 L C 2.865 179.749 176.870 0.022 0.000 1.078 650 L CA 0.909 55.790 54.840 0.068 0.000 0.749 650 L CB -0.450 41.678 42.059 0.116 0.000 0.901 650 L HN 0.416 nan 8.230 nan 0.000 0.433 651 A N -0.639 122.180 122.820 -0.001 0.000 2.272 651 A HA -0.210 4.110 4.320 -0.000 0.000 0.213 651 A C 1.994 179.499 177.584 -0.131 0.000 1.183 651 A CA 1.284 53.293 52.037 -0.047 0.000 0.719 651 A CB -0.406 18.581 19.000 -0.021 0.000 0.771 651 A HN 0.322 nan 8.150 nan 0.000 0.484 652 E N -0.057 120.066 120.200 -0.129 0.000 2.208 652 E HA 0.036 4.386 4.350 -0.000 0.000 0.193 652 E C 0.303 176.704 176.600 -0.331 0.000 0.988 652 E CA 0.387 56.678 56.400 -0.181 0.000 0.828 652 E CB -0.168 29.463 29.700 -0.115 0.000 0.763 652 E HN 0.661 nan 8.360 nan 0.000 0.478 653 I N 2.124 122.485 120.570 -0.349 0.000 2.294 653 I HA 0.113 4.283 4.170 -0.000 0.000 0.295 653 I C -0.299 175.334 176.117 -0.806 0.000 1.098 653 I CA 0.252 61.214 61.300 -0.564 0.000 1.277 653 I CB 0.319 38.020 38.000 -0.498 0.000 1.434 653 I HN -0.073 nan 8.210 nan 0.000 0.498 654 Q N 6.493 125.615 119.800 -1.130 0.000 3.255 654 Q HA 0.322 4.662 4.340 -0.000 0.000 0.231 654 Q C -1.620 173.744 176.000 -1.060 0.000 0.935 654 Q CA -0.510 54.438 55.803 -1.425 0.000 0.714 654 Q CB 1.347 29.518 28.738 -0.945 0.000 1.345 654 Q HN 0.483 nan 8.270 nan 0.000 0.463 655 Y N 0.303 120.306 120.300 -0.496 0.000 2.335 655 Y HA 0.486 5.036 4.550 -0.000 0.000 0.338 655 Y C -0.041 175.908 175.900 0.081 0.000 0.977 655 Y CA -1.256 56.738 58.100 -0.178 0.000 1.114 655 Y CB 1.635 40.043 38.460 -0.087 0.000 1.182 655 Y HN 0.454 nan 8.280 nan 0.000 0.463 656 C N 5.369 124.738 119.300 0.115 0.000 2.446 656 C HA 0.681 5.141 4.460 -0.000 0.000 0.329 656 C C -1.608 173.318 174.990 -0.107 0.000 1.166 656 C CA -0.937 58.148 59.018 0.112 0.000 1.341 656 C CB -0.908 26.928 27.740 0.160 0.000 1.970 656 C HN 0.747 nan 8.230 nan 0.000 0.452 657 Y N 4.229 124.525 120.300 -0.007 0.000 2.335 657 Y HA 0.541 5.091 4.550 -0.000 0.000 0.338 657 Y C 0.232 176.194 175.900 0.103 0.000 0.977 657 Y CA -0.736 57.407 58.100 0.073 0.000 1.114 657 Y CB 1.722 40.276 38.460 0.156 0.000 1.182 657 Y HN 0.448 nan 8.280 nan 0.000 0.463 658 V N 4.563 124.606 119.914 0.216 0.000 2.277 658 V HA 0.216 4.336 4.120 -0.000 0.000 0.269 658 V C -0.288 175.908 176.094 0.169 0.000 1.036 658 V CA -0.940 61.461 62.300 0.169 0.000 0.821 658 V CB 0.016 31.907 31.823 0.112 0.000 1.052 658 V HN 0.947 nan 8.190 nan 0.000 0.462 659 N N 4.337 123.143 118.700 0.178 0.000 2.780 659 N HA -0.197 4.543 4.740 -0.000 0.000 0.247 659 N C 1.186 176.782 175.510 0.144 0.000 1.076 659 N CA 1.334 54.465 53.050 0.135 0.000 0.688 659 N CB -1.107 37.440 38.487 0.100 0.000 0.957 659 N HN 1.287 nan 8.380 nan 0.000 0.551 660 G N -0.648 108.274 108.800 0.204 0.000 2.363 660 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.238 660 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.238 660 G C 0.095 175.179 174.900 0.307 0.000 1.062 660 G CA 0.486 45.707 45.100 0.202 0.000 0.629 660 G HN 0.473 nan 8.290 nan 0.000 0.514 661 R N 0.827 121.473 120.500 0.242 0.000 2.216 661 R HA 0.380 4.720 4.340 -0.000 0.000 0.332 661 R C 0.614 177.008 176.300 0.157 0.000 1.056 661 R CA -0.596 55.619 56.100 0.193 0.000 0.901 661 R CB 0.851 31.216 30.300 0.110 0.000 1.039 661 R HN 0.377 nan 8.270 nan 0.000 0.456 662 M N 4.973 124.604 119.600 0.053 0.000 2.427 662 M HA -0.012 4.468 4.480 -0.000 0.000 0.345 662 M C -0.401 175.801 176.300 -0.162 0.000 1.653 662 M CA 0.941 56.019 55.300 -0.369 0.000 1.138 662 M CB 0.267 32.542 32.600 -0.542 0.000 1.995 662 M HN 0.469 nan 8.290 nan 0.000 0.459 663 M N 3.926 123.453 119.600 -0.121 0.000 2.686 663 M HA 0.479 4.959 4.480 -0.000 0.000 0.262 663 M C -0.189 176.083 176.300 -0.046 0.000 1.139 663 M CA -0.299 54.975 55.300 -0.043 0.000 0.928 663 M CB 1.504 34.107 32.600 0.005 0.000 1.482 663 M HN 0.607 nan 8.290 nan 0.000 0.545 664 R N 0.727 121.220 120.500 -0.011 0.000 3.189 664 R HA 0.221 4.561 4.340 -0.000 0.000 0.222 664 R C -1.943 174.366 176.300 0.016 0.000 1.735 664 R CA -0.172 55.929 56.100 0.001 0.000 1.129 664 R CB 0.615 30.907 30.300 -0.014 0.000 1.549 664 R HN 0.633 nan 8.270 nan 0.000 0.525 665 D N 0.911 121.326 120.400 0.025 0.000 2.193 665 D HA 0.143 4.783 4.640 -0.000 0.000 0.244 665 D C 1.395 177.719 176.300 0.041 0.000 1.064 665 D CA -0.544 53.474 54.000 0.030 0.000 0.845 665 D CB 1.152 41.971 40.800 0.032 0.000 1.148 665 D HN 0.350 nan 8.370 nan 0.000 0.464 666 R N 3.571 124.097 120.500 0.043 0.000 2.152 666 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 666 R C 1.750 178.108 176.300 0.096 0.000 1.117 666 R CA 0.909 57.044 56.100 0.057 0.000 0.981 666 R CB -0.821 29.502 30.300 0.039 0.000 0.870 666 R HN 0.533 nan 8.270 nan 0.000 0.451 667 L N 0.912 122.191 121.223 0.093 0.000 2.017 667 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 667 L C 2.329 179.269 176.870 0.116 0.000 1.073 667 L CA 1.532 56.457 54.840 0.142 0.000 0.745 667 L CB -0.411 41.712 42.059 0.106 0.000 0.894 667 L HN 0.058 nan 8.230 nan 0.000 0.432 668 I N 0.452 121.045 120.570 0.039 0.000 2.208 668 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 668 I C 2.109 178.166 176.117 -0.100 0.000 1.097 668 I CA 1.780 63.050 61.300 -0.051 0.000 1.363 668 I CB -0.618 37.344 38.000 -0.063 0.000 1.051 668 I HN 0.414 nan 8.210 nan 0.000 0.413 669 N N -0.367 118.322 118.700 -0.018 0.000 2.142 669 N HA -0.242 4.498 4.740 -0.000 0.000 0.186 669 N C 1.924 177.473 175.510 0.065 0.000 1.023 669 N CA 1.141 54.196 53.050 0.009 0.000 0.852 669 N CB -0.279 38.262 38.487 0.090 0.000 0.998 669 N HN 0.360 nan 8.380 nan 0.000 0.424 670 H N 0.637 119.716 119.070 0.015 0.000 2.352 670 H HA 0.065 4.621 4.556 -0.000 0.000 0.299 670 H C 1.794 177.148 175.328 0.043 0.000 1.097 670 H CA 1.825 57.904 56.048 0.053 0.000 1.311 670 H CB -0.639 29.181 29.762 0.098 0.000 1.377 670 H HN 0.215 nan 8.280 nan 0.000 0.504 671 A N 0.726 123.416 122.820 -0.217 0.000 1.865 671 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 671 A C 2.722 180.149 177.584 -0.262 0.000 1.191 671 A CA 1.991 53.740 52.037 -0.481 0.000 0.623 671 A CB -1.021 17.620 19.000 -0.600 0.000 0.826 671 A HN 0.471 nan 8.150 nan 0.000 0.444 672 I N -0.794 119.622 120.570 -0.256 0.000 2.226 672 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 672 I C 2.587 178.631 176.117 -0.123 0.000 1.100 672 I CA 1.853 62.996 61.300 -0.261 0.000 1.374 672 I CB -0.346 37.422 38.000 -0.386 0.000 1.057 672 I HN 0.403 nan 8.210 nan 0.000 0.413 673 R N 0.996 121.483 120.500 -0.021 0.000 2.096 673 R HA -0.226 4.114 4.340 -0.000 0.000 0.229 673 R C 2.405 178.747 176.300 0.070 0.000 1.134 673 R CA 1.833 57.970 56.100 0.061 0.000 0.917 673 R CB -0.678 29.709 30.300 0.145 0.000 0.832 673 R HN 0.279 nan 8.270 nan 0.000 0.430 674 Q N -0.325 119.553 119.800 0.130 0.000 2.197 674 Q HA -0.270 4.070 4.340 -0.000 0.000 0.211 674 Q C 1.915 178.033 176.000 0.196 0.000 0.993 674 Q CA 2.290 58.207 55.803 0.189 0.000 0.883 674 Q CB -0.292 28.530 28.738 0.139 0.000 0.916 674 Q HN 0.562 nan 8.270 nan 0.000 0.418 675 A N -0.177 122.654 122.820 0.018 0.000 1.908 675 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 675 A C 2.369 179.837 177.584 -0.194 0.000 1.181 675 A CA 1.677 53.502 52.037 -0.352 0.000 0.627 675 A CB -0.901 17.771 19.000 -0.547 0.000 0.818 675 A HN 0.631 nan 8.150 nan 0.000 0.445 676 C N -0.948 118.289 119.300 -0.105 0.000 2.457 676 C HA 0.023 4.483 4.460 -0.000 0.000 0.278 676 C C 2.523 177.503 174.990 -0.017 0.000 1.309 676 C CA 0.845 59.825 59.018 -0.064 0.000 1.735 676 C CB -1.207 26.513 27.740 -0.033 0.000 1.992 676 C HN 0.780 nan 8.230 nan 0.000 0.493 677 E N 1.266 121.480 120.200 0.023 0.000 2.268 677 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 677 E C 1.017 177.644 176.600 0.045 0.000 0.995 677 E CA 1.192 57.618 56.400 0.044 0.000 0.836 677 E CB -0.072 29.673 29.700 0.075 0.000 0.763 677 E HN 0.633 nan 8.360 nan 0.000 0.491 678 D N -0.231 120.199 120.400 0.049 0.000 2.213 678 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 678 D C 1.780 178.085 176.300 0.008 0.000 0.961 678 D CA 0.462 54.496 54.000 0.058 0.000 0.853 678 D CB 0.183 41.061 40.800 0.130 0.000 0.967 678 D HN -0.065 nan 8.370 nan 0.000 0.496 679 K N 0.145 120.525 120.400 -0.033 0.000 2.057 679 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 679 K C -0.125 176.461 176.600 -0.023 0.000 1.049 679 K CA 0.925 57.184 56.287 -0.047 0.000 0.931 679 K CB 0.073 32.526 32.500 -0.078 0.000 0.714 679 K HN 0.189 nan 8.250 nan 0.000 0.440 680 L N -3.696 117.520 121.223 -0.013 0.000 2.472 680 L HA 0.441 4.781 4.340 -0.000 0.000 0.260 680 L C 0.755 177.631 176.870 0.010 0.000 0.963 680 L CA -0.742 54.097 54.840 -0.002 0.000 0.829 680 L CB 1.388 43.444 42.059 -0.005 0.000 1.348 680 L HN -0.096 nan 8.230 nan 0.000 0.408 681 G N 0.862 109.671 108.800 0.015 0.000 2.601 681 G HA2 0.025 3.985 3.960 -0.000 0.000 0.214 681 G HA3 0.025 3.985 3.960 -0.000 0.000 0.214 681 G C 0.746 175.660 174.900 0.022 0.000 1.132 681 G CA 0.414 45.527 45.100 0.021 0.000 0.761 681 G HN 0.944 nan 8.290 nan 0.000 0.550 682 A N 0.968 123.800 122.820 0.019 0.000 2.535 682 A HA 0.297 4.617 4.320 -0.000 0.000 0.290 682 A C -0.031 177.569 177.584 0.027 0.000 1.270 682 A CA -0.107 51.943 52.037 0.022 0.000 0.937 682 A CB -0.045 18.967 19.000 0.020 0.000 1.096 682 A HN 0.147 nan 8.150 nan 0.000 0.534 683 D N 2.468 122.885 120.400 0.029 0.000 2.380 683 D HA 0.349 4.989 4.640 -0.000 0.000 0.230 683 D C 0.002 176.320 176.300 0.031 0.000 1.154 683 D CA 0.346 54.367 54.000 0.034 0.000 0.859 683 D CB 0.376 41.195 40.800 0.032 0.000 1.045 683 D HN 0.705 nan 8.370 nan 0.000 0.495 684 Q N 3.075 122.896 119.800 0.036 0.000 2.666 684 Q HA 0.076 4.416 4.340 -0.000 0.000 0.276 684 Q C -1.375 174.651 176.000 0.043 0.000 0.952 684 Q CA -0.788 55.034 55.803 0.033 0.000 0.850 684 Q CB 0.667 29.421 28.738 0.027 0.000 1.512 684 Q HN 0.174 nan 8.270 nan 0.000 0.395 685 Q N 2.430 122.252 119.800 0.038 0.000 2.308 685 Q HA 0.202 4.542 4.340 -0.000 0.000 0.313 685 Q C -2.052 173.985 176.000 0.062 0.000 1.075 685 Q CA -0.270 55.561 55.803 0.046 0.000 0.995 685 Q CB -0.043 28.705 28.738 0.016 0.000 1.107 685 Q HN 0.393 nan 8.270 nan 0.000 0.380 686 P HA 0.406 nan 4.420 nan 0.000 0.285 686 P C -1.472 175.924 177.300 0.161 0.000 1.269 686 P CA -0.742 62.450 63.100 0.154 0.000 0.844 686 P CB 1.207 33.027 31.700 0.201 0.000 1.094 687 A N 2.356 125.286 122.820 0.184 0.000 2.304 687 A HA 0.828 5.148 4.320 -0.000 0.000 0.323 687 A C -0.752 177.083 177.584 0.418 0.000 1.195 687 A CA -0.378 51.763 52.037 0.173 0.000 0.826 687 A CB -0.164 19.012 19.000 0.292 0.000 1.184 687 A HN 0.577 nan 8.150 nan 0.000 0.496 688 F N -0.271 119.842 119.950 0.272 0.000 2.773 688 F HA 0.698 5.225 4.527 -0.000 0.000 0.314 688 F C -1.483 174.418 175.800 0.167 0.000 1.160 688 F CA -1.346 56.842 58.000 0.314 0.000 0.920 688 F CB 1.247 40.328 39.000 0.136 0.000 1.323 688 F HN 0.275 nan 8.300 nan 0.000 0.457 689 V N 3.000 123.280 119.914 0.610 0.000 2.675 689 V HA 0.393 4.513 4.120 -0.000 0.000 0.266 689 V C -0.795 175.483 176.094 0.308 0.000 0.974 689 V CA -0.354 62.192 62.300 0.411 0.000 0.890 689 V CB 1.063 33.098 31.823 0.353 0.000 1.055 689 V HN 0.762 nan 8.190 nan 0.000 0.477 690 L N 3.362 124.705 121.223 0.201 0.000 2.334 690 L HA 0.694 5.034 4.340 -0.000 0.000 0.270 690 L C -1.167 175.554 176.870 -0.249 0.000 1.018 690 L CA -0.907 53.908 54.840 -0.041 0.000 0.811 690 L CB 1.976 43.988 42.059 -0.078 0.000 1.271 690 L HN 0.426 nan 8.230 nan 0.000 0.443 691 Y N 1.927 122.279 120.300 0.088 0.000 2.363 691 Y HA 0.439 4.989 4.550 -0.000 0.000 0.325 691 Y C -0.497 175.441 175.900 0.064 0.000 0.984 691 Y CA -0.621 57.535 58.100 0.093 0.000 1.248 691 Y CB 1.688 40.143 38.460 -0.008 0.000 1.116 691 Y HN 0.263 nan 8.280 nan 0.000 0.470 692 L N 4.171 125.521 121.223 0.212 0.000 2.307 692 L HA 0.594 4.934 4.340 -0.000 0.000 0.282 692 L C -0.572 176.409 176.870 0.185 0.000 1.051 692 L CA -0.453 54.496 54.840 0.182 0.000 0.804 692 L CB 1.025 43.169 42.059 0.142 0.000 1.197 692 L HN 0.531 nan 8.230 nan 0.000 0.431 693 E N 5.802 126.109 120.200 0.178 0.000 2.256 693 E HA 0.596 4.946 4.350 -0.000 0.000 0.268 693 E C -1.365 175.300 176.600 0.108 0.000 0.877 693 E CA -0.480 55.997 56.400 0.128 0.000 0.757 693 E CB 2.475 32.235 29.700 0.099 0.000 1.183 693 E HN 0.585 nan 8.360 nan 0.000 0.418 694 I N -1.693 118.929 120.570 0.087 0.000 3.093 694 I HA 0.400 4.570 4.170 -0.000 0.000 0.308 694 I C -0.671 175.483 176.117 0.062 0.000 1.303 694 I CA -1.134 60.209 61.300 0.072 0.000 0.975 694 I CB 1.436 39.496 38.000 0.100 0.000 1.286 694 I HN 0.114 nan 8.210 nan 0.000 0.459 695 D N 3.281 123.712 120.400 0.052 0.000 2.389 695 D HA 0.357 4.997 4.640 -0.000 0.000 0.247 695 D C -2.260 174.034 176.300 -0.011 0.000 1.128 695 D CA -1.036 52.969 54.000 0.008 0.000 0.884 695 D CB 0.557 41.344 40.800 -0.022 0.000 1.194 695 D HN 0.394 nan 8.370 nan 0.000 0.441 696 P HA -0.121 nan 4.420 nan 0.000 0.240 696 P C -1.063 176.178 177.300 -0.098 0.000 1.079 696 P CA 1.111 64.186 63.100 -0.043 0.000 0.839 696 P CB -0.287 31.375 31.700 -0.062 0.000 0.750 697 H N 0.721 119.808 119.070 0.029 0.000 2.809 697 H HA 0.145 4.701 4.556 -0.000 0.000 0.268 697 H C -0.014 175.334 175.328 0.033 0.000 1.403 697 H CA -0.690 55.375 56.048 0.029 0.000 1.564 697 H CB 0.788 30.568 29.762 0.029 0.000 1.834 697 H HN 0.213 nan 8.280 nan 0.000 0.613 698 Q N 2.341 122.236 119.800 0.159 0.000 2.274 698 Q HA 0.331 4.671 4.340 -0.000 0.000 0.280 698 Q C -1.047 175.002 176.000 0.081 0.000 1.047 698 Q CA 0.211 56.075 55.803 0.101 0.000 0.907 698 Q CB 0.564 29.347 28.738 0.075 0.000 1.171 698 Q HN 0.365 nan 8.270 nan 0.000 0.381 714 Q N 1.596 121.416 119.800 0.034 0.000 2.181 714 Q HA -0.043 4.297 4.340 -0.000 0.000 0.205 714 Q C 0.831 176.761 176.000 -0.117 0.000 0.980 714 Q CA 1.814 57.561 55.803 -0.093 0.000 0.862 714 Q CB 0.270 28.927 28.738 -0.135 0.000 0.905 714 Q HN 0.210 nan 8.270 nan 0.000 0.429 715 S N -1.251 114.415 115.700 -0.057 0.000 2.687 715 S HA 0.150 4.620 4.470 -0.000 0.000 0.247 715 S C 1.270 175.877 174.600 0.012 0.000 1.050 715 S CA -0.265 57.920 58.200 -0.025 0.000 1.063 715 S CB 0.613 63.798 63.200 -0.025 0.000 1.039 715 S HN 0.383 nan 8.310 nan 0.000 0.580 716 R N 1.489 121.980 120.500 -0.015 0.000 2.057 716 R HA 0.008 4.348 4.340 -0.000 0.000 0.229 716 R C 2.251 178.597 176.300 0.076 0.000 1.136 716 R CA 1.470 57.557 56.100 -0.022 0.000 0.952 716 R CB -0.601 29.626 30.300 -0.123 0.000 0.848 716 R HN 0.334 nan 8.270 nan 0.000 0.430 717 L N 1.395 122.677 121.223 0.098 0.000 2.021 717 L HA -0.181 4.159 4.340 -0.000 0.000 0.215 717 L C 2.128 179.114 176.870 0.193 0.000 1.074 717 L CA 1.816 56.743 54.840 0.146 0.000 0.760 717 L CB -0.691 41.441 42.059 0.122 0.000 0.889 717 L HN 0.120 nan 8.230 nan 0.000 0.433 718 V N 0.516 120.527 119.914 0.162 0.000 2.277 718 V HA -0.430 3.689 4.120 -0.000 0.000 0.253 718 V C 2.705 178.934 176.094 0.225 0.000 1.067 718 V CA 2.275 64.701 62.300 0.209 0.000 1.047 718 V CB -1.438 30.470 31.823 0.141 0.000 0.649 718 V HN 0.778 nan 8.190 nan 0.000 0.447 719 H N 0.691 119.804 119.070 0.071 0.000 2.319 719 H HA -0.194 4.362 4.556 -0.000 0.000 0.299 719 H C 2.093 177.448 175.328 0.045 0.000 1.092 719 H CA 2.310 58.369 56.048 0.018 0.000 1.302 719 H CB -0.317 29.426 29.762 -0.032 0.000 1.373 719 H HN 0.522 nan 8.280 nan 0.000 0.497 720 D N -0.076 120.497 120.400 0.288 0.000 2.144 720 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 720 D C 2.104 178.542 176.300 0.229 0.000 0.984 720 D CA 0.840 54.987 54.000 0.246 0.000 0.834 720 D CB -0.531 40.414 40.800 0.241 0.000 0.955 720 D HN 0.328 nan 8.370 nan 0.000 0.465 721 F N 2.170 122.167 119.950 0.078 0.000 2.095 721 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 721 F C 2.134 177.902 175.800 -0.053 0.000 1.104 721 F CA 1.027 59.054 58.000 0.045 0.000 1.232 721 F CB -0.550 38.472 39.000 0.036 0.000 0.987 721 F HN -0.174 nan 8.300 nan 0.000 0.475 722 I N -0.973 119.412 120.570 -0.309 0.000 2.163 722 I HA -0.310 3.860 4.170 -0.000 0.000 0.240 722 I C 2.370 178.203 176.117 -0.473 0.000 1.081 722 I CA 1.749 62.730 61.300 -0.531 0.000 1.353 722 I CB -0.862 36.920 38.000 -0.363 0.000 1.054 722 I HN 0.226 nan 8.210 nan 0.000 0.407 723 Y N 1.630 121.648 120.300 -0.472 0.000 2.139 723 Y HA -0.396 4.154 4.550 -0.000 0.000 0.282 723 Y C 2.657 178.355 175.900 -0.336 0.000 1.179 723 Y CA 1.953 59.802 58.100 -0.419 0.000 1.161 723 Y CB -0.229 37.988 38.460 -0.406 0.000 0.970 723 Y HN 0.152 nan 8.280 nan 0.000 0.511 724 Q N 0.180 119.890 119.800 -0.149 0.000 2.020 724 Q HA -0.047 4.293 4.340 -0.000 0.000 0.202 724 Q C 2.595 178.254 176.000 -0.569 0.000 0.982 724 Q CA 1.743 57.460 55.803 -0.144 0.000 0.838 724 Q CB -1.322 27.534 28.738 0.197 0.000 0.899 724 Q HN 0.607 nan 8.270 nan 0.000 0.423 725 G N -0.161 108.029 108.800 -1.016 0.000 2.586 725 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 725 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 725 G C 1.517 175.616 174.900 -1.335 0.000 1.216 725 G CA 1.634 45.499 45.100 -2.059 0.000 0.786 725 G HN 0.303 nan 8.290 nan 0.000 0.583 726 V N 1.118 120.510 119.914 -0.870 0.000 2.220 726 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 726 V C 2.685 178.446 176.094 -0.555 0.000 1.049 726 V CA 1.733 63.661 62.300 -0.621 0.000 1.003 726 V CB -0.892 30.626 31.823 -0.509 0.000 0.634 726 V HN 0.341 nan 8.190 nan 0.000 0.444 727 L N 1.358 122.213 121.223 -0.614 0.000 2.064 727 L HA -0.244 4.096 4.340 -0.000 0.000 0.216 727 L C 2.716 179.369 176.870 -0.361 0.000 1.077 727 L CA 2.708 57.236 54.840 -0.519 0.000 0.766 727 L CB -1.201 40.439 42.059 -0.698 0.000 0.890 727 L HN 0.599 nan 8.230 nan 0.000 0.435 728 S N -1.468 113.991 115.700 -0.401 0.000 2.356 728 S HA -0.171 4.299 4.470 -0.000 0.000 0.223 728 S C 1.968 176.435 174.600 -0.222 0.000 1.032 728 S CA 1.704 59.752 58.200 -0.252 0.000 1.005 728 S CB -1.155 61.883 63.200 -0.269 0.000 0.867 728 S HN 0.285 nan 8.310 nan 0.000 0.449 729 V N 2.538 122.251 119.914 -0.335 0.000 2.469 729 V HA -0.132 3.988 4.120 -0.000 0.000 0.251 729 V C 2.556 178.555 176.094 -0.159 0.000 1.064 729 V CA 1.828 63.995 62.300 -0.221 0.000 1.066 729 V CB -1.046 30.622 31.823 -0.259 0.000 0.667 729 V HN 0.509 nan 8.190 nan 0.000 0.461 730 L N -0.828 120.284 121.223 -0.185 0.000 2.156 730 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 730 L C 1.578 178.384 176.870 -0.108 0.000 1.095 730 L CA 0.894 55.647 54.840 -0.145 0.000 0.770 730 L CB -0.461 41.500 42.059 -0.163 0.000 0.914 730 L HN 0.419 nan 8.230 nan 0.000 0.439 731 Q N 0.000 119.740 119.800 -0.101 0.000 2.315 731 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 731 Q CA 0.000 55.766 55.803 -0.062 0.000 1.022 731 Q CB 0.000 28.707 28.738 -0.052 0.000 1.108 731 Q HN 0.000 nan 8.270 nan 0.000 0.481