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 1ve9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DVKVYADRFT PFTTTDVAAG DATA SEQUENCE LWQPYTSEPS NPQEANWNQQ TFNYLLSHIG SPNAANMGLT PVSGYNLFRE DATA SEQUENCE AVPDPYWKDM VLGFRKLTPR ELDMFPDYRY GWFNTSLILE GRKYLQWLTE DATA SEQUENCE RLTERGVKFF LRKVESFEEV ARGGADVIIN CTGVWAGVLQ PDPLLQPGRG DATA SEQUENCE QIIKVDAPWL KNFIITHDLE RGIYNSPYII PGLQAVTLGG TFQVGNWNEI DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KDAKIVGEYT GFRPVRPQVR LEREQLRFGS DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEVAKLF GKVLEERNLL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 R N 1.356 121.879 120.500 0.038 0.000 2.275 2 R HA 0.715 5.056 4.340 0.001 0.000 0.326 2 R C -2.072 174.244 176.300 0.026 0.000 0.973 2 R CA -0.376 55.740 56.100 0.026 0.000 0.854 2 R CB 1.349 31.658 30.300 0.014 0.000 1.156 2 R HN 0.522 nan 8.270 nan 0.000 0.487 3 V N 5.239 125.161 119.914 0.013 0.000 2.435 3 V HA 0.429 4.549 4.120 0.001 0.000 0.290 3 V C -0.366 175.676 176.094 -0.085 0.000 1.030 3 V CA -0.732 61.560 62.300 -0.013 0.000 0.881 3 V CB 1.806 33.596 31.823 -0.055 0.000 0.983 3 V HN 0.448 nan 8.190 nan 0.000 0.445 4 V N 5.314 125.161 119.914 -0.111 0.000 2.540 4 V HA 0.493 4.613 4.120 0.001 0.000 0.302 4 V C -0.377 175.620 176.094 -0.161 0.000 1.035 4 V CA -0.587 61.580 62.300 -0.222 0.000 0.873 4 V CB 2.170 33.792 31.823 -0.336 0.000 0.992 4 V HN 0.604 nan 8.190 nan 0.000 0.428 5 V N 6.285 126.098 119.914 -0.168 0.000 2.357 5 V HA 0.475 4.595 4.120 0.001 0.000 0.284 5 V C -0.133 175.941 176.094 -0.032 0.000 1.018 5 V CA -0.387 61.868 62.300 -0.074 0.000 0.841 5 V CB 1.540 33.325 31.823 -0.064 0.000 0.991 5 V HN 0.690 nan 8.190 nan 0.000 0.437 6 I N 4.689 125.280 120.570 0.034 0.000 2.291 6 I HA 0.733 4.904 4.170 0.001 0.000 0.292 6 I C 0.768 176.936 176.117 0.085 0.000 1.064 6 I CA 0.041 61.394 61.300 0.089 0.000 1.269 6 I CB 0.913 38.986 38.000 0.122 0.000 1.418 6 I HN 0.827 nan 8.210 nan 0.000 0.485 7 G N 4.265 113.096 108.800 0.053 0.000 2.760 7 G HA2 0.252 4.212 3.960 0.001 0.000 0.540 7 G HA3 0.252 4.212 3.960 0.001 0.000 0.540 7 G C -0.486 174.403 174.900 -0.019 0.000 1.476 7 G CA -0.301 44.814 45.100 0.025 0.000 0.949 7 G HN 0.795 nan 8.290 nan 0.000 0.633 8 A N 1.160 123.908 122.820 -0.121 0.000 2.637 8 A HA 0.784 5.104 4.320 0.001 0.000 0.293 8 A C 1.320 178.873 177.584 -0.052 0.000 1.216 8 A CA 1.125 53.091 52.037 -0.119 0.000 0.956 8 A CB -0.059 18.672 19.000 -0.449 0.000 1.174 8 A HN 1.979 nan 8.150 nan 0.000 0.525 9 G N -1.334 107.463 108.800 -0.005 0.000 2.510 9 G HA2 0.347 4.308 3.960 0.001 0.000 0.280 9 G HA3 0.347 4.308 3.960 0.001 0.000 0.280 9 G C 1.139 176.044 174.900 0.008 0.000 1.386 9 G CA 0.397 45.506 45.100 0.015 0.000 1.047 9 G HN 0.414 nan 8.290 nan 0.000 0.527 10 V N -0.078 119.836 119.914 0.001 0.000 2.332 10 V HA -0.139 3.981 4.120 0.001 0.000 0.248 10 V C 2.649 178.757 176.094 0.024 0.000 1.055 10 V CA 1.536 63.830 62.300 -0.010 0.000 1.038 10 V CB -0.521 31.285 31.823 -0.029 0.000 0.651 10 V HN 0.510 nan 8.190 nan 0.000 0.450 11 I N 0.859 121.433 120.570 0.006 0.000 2.252 11 I HA -0.094 4.077 4.170 0.001 0.000 0.245 11 I C 2.657 178.800 176.117 0.044 0.000 1.102 11 I CA 1.765 63.069 61.300 0.006 0.000 1.385 11 I CB -2.104 35.857 38.000 -0.065 0.000 1.064 11 I HN 0.424 nan 8.210 nan 0.000 0.414 12 G N 1.317 110.146 108.800 0.049 0.000 2.434 12 G HA2 -0.149 3.811 3.960 0.001 0.000 0.214 12 G HA3 -0.149 3.811 3.960 0.001 0.000 0.214 12 G C 1.777 176.700 174.900 0.038 0.000 1.202 12 G CA 0.312 45.440 45.100 0.046 0.000 0.788 12 G HN 0.316 nan 8.290 nan 0.000 0.539 13 L N 0.734 121.987 121.223 0.050 0.000 2.131 13 L HA -0.048 4.292 4.340 0.001 0.000 0.210 13 L C 3.037 179.945 176.870 0.063 0.000 1.092 13 L CA 1.100 55.977 54.840 0.061 0.000 0.759 13 L CB -0.425 41.669 42.059 0.059 0.000 0.903 13 L HN 0.331 nan 8.230 nan 0.000 0.435 14 S N -0.440 115.317 115.700 0.096 0.000 2.355 14 S HA -0.167 4.304 4.470 0.001 0.000 0.222 14 S C 2.025 176.662 174.600 0.062 0.000 1.031 14 S CA 1.992 60.316 58.200 0.205 0.000 0.993 14 S CB -0.159 63.266 63.200 0.376 0.000 0.859 14 S HN 0.431 nan 8.310 nan 0.000 0.453 15 T N 2.249 116.801 114.554 -0.003 0.000 2.746 15 T HA 0.024 4.375 4.350 0.001 0.000 0.267 15 T C 2.029 176.678 174.700 -0.086 0.000 1.039 15 T CA 1.253 63.302 62.100 -0.084 0.000 1.142 15 T CB -0.748 68.084 68.868 -0.060 0.000 0.866 15 T HN 0.507 nan 8.240 nan 0.000 0.444 16 A N 1.861 124.653 122.820 -0.047 0.000 1.834 16 A HA -0.066 4.254 4.320 0.001 0.000 0.216 16 A C 2.261 179.830 177.584 -0.026 0.000 1.203 16 A CA 1.689 53.692 52.037 -0.057 0.000 0.621 16 A CB -1.178 17.793 19.000 -0.048 0.000 0.841 16 A HN 0.388 nan 8.150 nan 0.000 0.446 17 L N -0.107 121.123 121.223 0.013 0.000 2.010 17 L HA -0.266 4.074 4.340 0.001 0.000 0.219 17 L C 2.623 179.530 176.870 0.062 0.000 1.077 17 L CA 2.531 57.400 54.840 0.048 0.000 0.773 17 L CB -1.121 41.018 42.059 0.133 0.000 0.892 17 L HN 0.572 nan 8.230 nan 0.000 0.436 18 C N -0.567 118.729 119.300 -0.006 0.000 2.413 18 C HA -0.201 4.260 4.460 0.001 0.000 0.276 18 C C 2.729 177.677 174.990 -0.070 0.000 1.248 18 C CA 1.202 60.143 59.018 -0.128 0.000 1.742 18 C CB -1.011 26.462 27.740 -0.446 0.000 2.017 18 C HN 0.623 nan 8.230 nan 0.000 0.481 19 I N -0.534 119.997 120.570 -0.065 0.000 2.142 19 I HA -0.208 3.962 4.170 0.001 0.000 0.240 19 I C 2.482 178.654 176.117 0.091 0.000 1.078 19 I CA 2.294 63.574 61.300 -0.033 0.000 1.343 19 I CB -0.822 37.013 38.000 -0.275 0.000 1.046 19 I HN 0.523 nan 8.210 nan 0.000 0.405 20 H N 0.507 119.560 119.070 -0.028 0.000 2.387 20 H HA -0.243 4.313 4.556 0.001 0.000 0.299 20 H C 2.126 177.500 175.328 0.076 0.000 1.090 20 H CA 1.795 57.858 56.048 0.025 0.000 1.332 20 H CB 0.181 29.913 29.762 -0.049 0.000 1.386 20 H HN 0.174 nan 8.280 nan 0.000 0.516 21 E N 0.822 121.179 120.200 0.261 0.000 2.153 21 E HA -0.146 4.205 4.350 0.001 0.000 0.194 21 E C 1.734 178.467 176.600 0.221 0.000 0.988 21 E CA 1.388 57.920 56.400 0.221 0.000 0.811 21 E CB 0.037 29.831 29.700 0.156 0.000 0.746 21 E HN 0.580 nan 8.360 nan 0.000 0.466 22 R N -1.795 118.721 120.500 0.027 0.000 2.334 22 R HA 0.126 4.466 4.340 0.001 0.000 0.212 22 R C 0.680 176.695 176.300 -0.475 0.000 0.897 22 R CA 0.298 56.248 56.100 -0.250 0.000 1.056 22 R CB 0.387 30.410 30.300 -0.461 0.000 1.046 22 R HN 0.194 nan 8.270 nan 0.000 0.513 23 Y N -1.348 119.018 120.300 0.108 0.000 2.499 23 Y HA 0.094 4.644 4.550 0.001 0.000 0.253 23 Y C 1.791 177.680 175.900 -0.018 0.000 1.105 23 Y CA -0.588 57.548 58.100 0.060 0.000 1.240 23 Y CB -0.028 38.525 38.460 0.155 0.000 1.289 23 Y HN 0.184 nan 8.280 nan 0.000 0.534 24 H N -1.492 117.548 119.070 -0.050 0.000 2.421 24 H HA -0.103 4.453 4.556 0.001 0.000 0.298 24 H C 2.007 177.299 175.328 -0.059 0.000 1.087 24 H CA 1.524 57.450 56.048 -0.203 0.000 1.330 24 H CB -0.326 29.114 29.762 -0.537 0.000 1.388 24 H HN 0.126 nan 8.280 nan 0.000 0.526 25 S N 0.590 115.878 115.700 -0.687 0.000 2.453 25 S HA -0.093 4.378 4.470 0.001 0.000 0.231 25 S C 1.974 176.476 174.600 -0.164 0.000 1.005 25 S CA 0.728 58.651 58.200 -0.461 0.000 0.949 25 S CB -0.349 62.579 63.200 -0.453 0.000 0.774 25 S HN 0.508 nan 8.310 nan 0.000 0.510 26 V N -1.491 118.378 119.914 -0.074 0.000 3.085 26 V HA 0.447 4.567 4.120 0.001 0.000 0.245 26 V C 0.761 176.863 176.094 0.014 0.000 1.114 26 V CA -0.277 62.021 62.300 -0.004 0.000 1.108 26 V CB -0.782 31.074 31.823 0.056 0.000 0.798 26 V HN 0.365 nan 8.190 nan 0.000 0.471 27 L N 2.955 124.197 121.223 0.033 0.000 2.349 27 L HA 0.308 4.648 4.340 0.001 0.000 0.275 27 L C 1.470 178.347 176.870 0.013 0.000 1.115 27 L CA -0.491 54.367 54.840 0.030 0.000 0.820 27 L CB 1.256 43.352 42.059 0.061 0.000 1.135 27 L HN 0.413 nan 8.230 nan 0.000 0.445 28 Q N 5.223 125.030 119.800 0.011 0.000 1.015 28 Q HA 0.142 4.483 4.340 0.001 0.000 0.859 28 Q C -2.025 173.985 176.000 0.018 0.000 0.874 28 Q CA -0.224 55.586 55.803 0.011 0.000 0.863 28 Q CB -1.947 26.795 28.738 0.008 0.000 1.657 28 Q HN 0.390 nan 8.270 nan 0.000 0.185 29 P HA 0.183 nan 4.420 nan 0.000 0.276 29 P C -0.840 176.476 177.300 0.027 0.000 1.253 29 P CA -0.052 63.063 63.100 0.026 0.000 0.766 29 P CB 0.445 32.161 31.700 0.026 0.000 0.845 30 L N 3.848 125.086 121.223 0.025 0.000 2.371 30 L HA 0.386 4.726 4.340 0.001 0.000 0.262 30 L C -0.543 176.344 176.870 0.029 0.000 1.054 30 L CA -0.482 54.372 54.840 0.023 0.000 0.924 30 L CB 0.263 42.312 42.059 -0.017 0.000 1.295 30 L HN 0.142 nan 8.230 nan 0.000 0.441 31 D N 3.116 123.538 120.400 0.036 0.000 2.365 31 D HA 0.342 4.982 4.640 0.001 0.000 0.237 31 D C -0.922 175.391 176.300 0.021 0.000 1.190 31 D CA -0.024 54.000 54.000 0.039 0.000 0.867 31 D CB 0.922 41.745 40.800 0.039 0.000 1.050 31 D HN 0.268 nan 8.370 nan 0.000 0.491 32 V N 5.231 125.159 119.914 0.023 0.000 2.384 32 V HA 0.419 4.539 4.120 0.001 0.000 0.287 32 V C 0.093 176.161 176.094 -0.043 0.000 1.020 32 V CA -0.698 61.588 62.300 -0.022 0.000 0.850 32 V CB 1.464 33.282 31.823 -0.009 0.000 0.987 32 V HN 0.437 nan 8.190 nan 0.000 0.436 33 K N 3.619 123.976 120.400 -0.073 0.000 2.427 33 K HA 0.742 5.063 4.320 0.001 0.000 0.252 33 K C -1.524 175.008 176.600 -0.113 0.000 0.931 33 K CA -0.824 55.444 56.287 -0.032 0.000 0.793 33 K CB 2.922 35.485 32.500 0.106 0.000 1.211 33 K HN 0.385 nan 8.250 nan 0.000 0.426 34 V N 3.495 123.377 119.914 -0.055 0.000 2.370 34 V HA 0.329 4.450 4.120 0.001 0.000 0.283 34 V C -0.994 175.355 176.094 0.425 0.000 1.023 34 V CA -0.770 61.548 62.300 0.030 0.000 0.857 34 V CB 0.476 32.241 31.823 -0.097 0.000 0.985 34 V HN 0.554 nan 8.190 nan 0.000 0.443 35 Y N 2.522 122.931 120.300 0.181 0.000 2.409 35 Y HA 0.873 5.423 4.550 0.001 0.000 0.339 35 Y C 0.332 176.298 175.900 0.110 0.000 1.033 35 Y CA -1.564 56.664 58.100 0.214 0.000 1.094 35 Y CB 2.055 40.588 38.460 0.121 0.000 1.210 35 Y HN 0.771 nan 8.280 nan 0.000 0.456 36 A N 1.557 124.535 122.820 0.264 0.000 2.583 36 A HA 0.436 4.757 4.320 0.001 0.000 0.298 36 A C -0.351 177.250 177.584 0.029 0.000 1.055 36 A CA -0.665 51.354 52.037 -0.031 0.000 0.714 36 A CB 0.605 19.305 19.000 -0.499 0.000 1.277 36 A HN 0.626 nan 8.150 nan 0.000 0.406 37 D N 0.934 121.300 120.400 -0.057 0.000 2.162 37 D HA 0.011 4.652 4.640 0.001 0.000 0.203 37 D C 0.854 177.157 176.300 0.005 0.000 0.967 37 D CA 1.120 55.102 54.000 -0.030 0.000 0.840 37 D CB 0.082 40.807 40.800 -0.125 0.000 0.972 37 D HN 0.634 nan 8.370 nan 0.000 0.482 38 R N -0.296 120.151 120.500 -0.089 0.000 2.740 38 R HA 0.577 4.917 4.340 0.001 0.000 0.282 38 R C -1.477 174.804 176.300 -0.033 0.000 0.969 38 R CA -0.723 55.403 56.100 0.043 0.000 0.918 38 R CB 0.934 31.230 30.300 -0.007 0.000 1.175 38 R HN 0.037 nan 8.270 nan 0.000 0.464 39 F N -0.137 119.923 119.950 0.184 0.000 2.639 39 F HA 0.311 4.839 4.527 0.001 0.000 0.339 39 F C 1.377 177.184 175.800 0.010 0.000 1.071 39 F CA -0.134 57.922 58.000 0.094 0.000 0.994 39 F CB 1.869 40.898 39.000 0.049 0.000 1.341 39 F HN 0.791 nan 8.300 nan 0.000 0.498 40 T N 0.444 115.074 114.554 0.127 0.000 1.711 40 T HA -0.304 4.046 4.350 0.001 0.000 0.114 40 T C -1.217 173.361 174.700 -0.204 0.000 1.880 40 T CA 2.155 64.227 62.100 -0.048 0.000 0.833 40 T CB -2.354 66.468 68.868 -0.078 0.000 0.785 40 T HN 0.465 nan 8.240 nan 0.000 0.398 41 P HA -0.092 nan 4.420 nan 0.000 0.218 41 P C 0.922 177.853 177.300 -0.615 0.000 1.147 41 P CA 1.404 64.121 63.100 -0.637 0.000 0.827 41 P CB -0.362 30.771 31.700 -0.944 0.000 0.778 42 F N -1.584 118.355 119.950 -0.018 0.000 2.641 42 F HA 0.164 4.691 4.527 0.001 0.000 0.302 42 F C 1.464 177.258 175.800 -0.010 0.000 1.098 42 F CA -0.275 57.716 58.000 -0.015 0.000 1.318 42 F CB -1.437 37.560 39.000 -0.004 0.000 1.035 42 F HN -0.159 nan 8.300 nan 0.000 0.551 43 T N -3.977 110.630 114.554 0.088 0.000 2.881 43 T HA 0.195 4.545 4.350 0.001 0.000 0.278 43 T C 1.365 176.139 174.700 0.122 0.000 0.982 43 T CA -0.327 61.839 62.100 0.111 0.000 0.989 43 T CB 1.409 70.309 68.868 0.054 0.000 1.058 43 T HN -0.012 nan 8.240 nan 0.000 0.529 44 T N 0.936 115.613 114.554 0.206 0.000 2.915 44 T HA -0.067 4.283 4.350 0.001 0.000 0.269 44 T C 2.073 176.784 174.700 0.019 0.000 1.071 44 T CA 1.639 63.812 62.100 0.122 0.000 1.132 44 T CB -0.732 68.209 68.868 0.122 0.000 0.878 44 T HN 0.788 nan 8.240 nan 0.000 0.479 45 T N 2.168 116.734 114.554 0.020 0.000 2.833 45 T HA -0.111 4.239 4.350 0.001 0.000 0.269 45 T C 1.458 176.125 174.700 -0.054 0.000 1.054 45 T CA 1.463 63.551 62.100 -0.020 0.000 1.135 45 T CB -0.432 68.432 68.868 -0.006 0.000 0.869 45 T HN 0.510 nan 8.240 nan 0.000 0.466 46 D N 0.495 120.849 120.400 -0.078 0.000 2.277 46 D HA 0.005 4.646 4.640 0.001 0.000 0.208 46 D C 1.753 177.946 176.300 -0.178 0.000 0.962 46 D CA 0.274 54.190 54.000 -0.139 0.000 0.865 46 D CB -0.071 40.610 40.800 -0.199 0.000 0.939 46 D HN 0.207 nan 8.370 nan 0.000 0.510 47 V N 0.733 120.562 119.914 -0.142 0.000 3.461 47 V HA 0.120 4.240 4.120 0.001 0.000 0.267 47 V C 1.135 177.186 176.094 -0.072 0.000 1.186 47 V CA 0.147 62.376 62.300 -0.118 0.000 1.154 47 V CB -0.853 30.925 31.823 -0.075 0.000 0.802 47 V HN 0.200 nan 8.190 nan 0.000 0.474 48 A N 0.215 122.984 122.820 -0.085 0.000 2.483 48 A HA 0.503 4.823 4.320 0.001 0.000 0.238 48 A C 1.665 179.197 177.584 -0.087 0.000 1.070 48 A CA 0.524 52.505 52.037 -0.094 0.000 0.770 48 A CB 0.361 19.300 19.000 -0.101 0.000 1.008 48 A HN 0.493 nan 8.150 nan 0.000 0.497 49 A N 1.449 124.199 122.820 -0.117 0.000 2.121 49 A HA 0.384 4.705 4.320 0.001 0.000 0.218 49 A C 1.786 179.285 177.584 -0.141 0.000 1.154 49 A CA 1.335 53.299 52.037 -0.121 0.000 0.679 49 A CB -0.987 17.860 19.000 -0.255 0.000 0.795 49 A HN 2.755 nan 8.150 nan 0.000 0.458 50 G N -1.629 107.080 108.800 -0.151 0.000 2.256 50 G HA2 -0.077 3.883 3.960 0.001 0.000 0.272 50 G HA3 -0.077 3.883 3.960 0.001 0.000 0.272 50 G C -0.323 174.483 174.900 -0.157 0.000 1.076 50 G CA 0.444 45.461 45.100 -0.138 0.000 0.882 50 G HN 1.124 nan 8.290 nan 0.000 0.497 51 L N -1.233 119.868 121.223 -0.204 0.000 2.381 51 L HA 0.861 5.202 4.340 0.001 0.000 0.268 51 L C -0.384 176.392 176.870 -0.157 0.000 0.997 51 L CA -1.804 52.906 54.840 -0.217 0.000 0.818 51 L CB 1.348 43.173 42.059 -0.390 0.000 1.310 51 L HN 0.231 nan 8.230 nan 0.000 0.416 52 W N 5.795 126.962 121.300 -0.221 0.000 2.387 52 W HA 0.565 5.225 4.660 0.001 0.000 0.310 52 W C -0.575 175.785 176.519 -0.264 0.000 1.181 52 W CA 0.169 57.420 57.345 -0.157 0.000 1.333 52 W CB 0.335 29.768 29.460 -0.046 0.000 1.286 52 W HN 0.659 nan 8.180 nan 0.000 0.455 53 Q N 7.423 126.805 119.800 -0.698 0.000 2.597 53 Q HA 0.243 4.583 4.340 0.001 0.000 0.227 53 Q C -2.694 172.850 176.000 -0.761 0.000 0.803 53 Q CA -1.371 53.955 55.803 -0.797 0.000 1.030 53 Q CB 1.637 30.114 28.738 -0.434 0.000 1.559 53 Q HN 0.148 nan 8.270 nan 0.000 0.481 54 P HA 0.161 nan 4.420 nan 0.000 0.275 54 P C -0.931 176.334 177.300 -0.058 0.000 1.266 54 P CA -0.289 62.453 63.100 -0.597 0.000 0.793 54 P CB 0.383 31.714 31.700 -0.615 0.000 1.074 55 Y N -0.568 119.825 120.300 0.154 0.000 2.459 55 Y HA 0.008 4.558 4.550 0.001 0.000 0.349 55 Y C 2.226 178.396 175.900 0.450 0.000 1.266 55 Y CA 0.150 58.418 58.100 0.279 0.000 1.483 55 Y CB -1.029 37.576 38.460 0.241 0.000 1.362 55 Y HN 0.378 nan 8.280 nan 0.000 0.628 56 T N -3.247 111.647 114.554 0.568 0.000 3.113 56 T HA 0.071 4.421 4.350 0.001 0.000 0.256 56 T C 0.447 175.355 174.700 0.347 0.000 1.131 56 T CA 0.329 62.733 62.100 0.508 0.000 1.074 56 T CB -0.497 68.629 68.868 0.431 0.000 0.944 56 T HN 0.459 nan 8.240 nan 0.000 0.516 57 S N 0.505 116.417 115.700 0.353 0.000 2.608 57 S HA 0.464 4.935 4.470 0.001 0.000 0.291 57 S C -0.411 174.374 174.600 0.307 0.000 1.146 57 S CA -1.048 57.303 58.200 0.251 0.000 1.043 57 S CB 1.572 64.863 63.200 0.152 0.000 1.037 57 S HN 0.394 nan 8.310 nan 0.000 0.520 58 E N 2.161 122.448 120.200 0.144 0.000 2.404 58 E HA 0.283 4.634 4.350 0.001 0.000 0.261 58 E C -1.978 174.568 176.600 -0.091 0.000 1.074 58 E CA -1.299 55.055 56.400 -0.076 0.000 0.917 58 E CB 0.195 29.811 29.700 -0.140 0.000 0.965 58 E HN 0.563 nan 8.360 nan 0.000 0.433 59 P HA 0.180 nan 4.420 nan 0.000 0.290 59 P C -0.949 176.266 177.300 -0.142 0.000 1.283 59 P CA -0.599 62.413 63.100 -0.147 0.000 0.869 59 P CB 1.329 32.895 31.700 -0.222 0.000 1.100 60 S N 1.264 116.918 115.700 -0.075 0.000 2.617 60 S HA 0.205 4.676 4.470 0.001 0.000 0.269 60 S C 0.261 174.798 174.600 -0.106 0.000 1.292 60 S CA -0.107 58.049 58.200 -0.074 0.000 1.010 60 S CB -0.346 62.836 63.200 -0.031 0.000 0.944 60 S HN 0.792 nan 8.310 nan 0.000 0.536 61 N N 1.471 120.100 118.700 -0.118 0.000 2.522 61 N HA -0.093 4.648 4.740 0.001 0.000 0.281 61 N C -2.066 173.297 175.510 -0.245 0.000 1.267 61 N CA 0.156 53.109 53.050 -0.161 0.000 0.675 61 N CB -0.265 38.143 38.487 -0.130 0.000 0.890 61 N HN 0.335 nan 8.380 nan 0.000 0.542 62 P HA -0.158 nan 4.420 nan 0.000 0.236 62 P C 0.977 178.067 177.300 -0.350 0.000 1.172 62 P CA 0.888 63.822 63.100 -0.277 0.000 0.759 62 P CB 0.244 31.819 31.700 -0.209 0.000 0.843 63 Q N 0.516 120.043 119.800 -0.455 0.000 2.369 63 Q HA -0.113 4.227 4.340 0.001 0.000 0.206 63 Q C 1.894 177.153 176.000 -1.234 0.000 0.963 63 Q CA 1.005 56.367 55.803 -0.734 0.000 0.894 63 Q CB -0.166 28.152 28.738 -0.701 0.000 0.965 63 Q HN 0.311 nan 8.270 nan 0.000 0.475 64 E N -0.777 118.930 120.200 -0.822 0.000 2.299 64 E HA -0.062 4.289 4.350 0.001 0.000 0.193 64 E C 1.662 178.164 176.600 -0.165 0.000 0.998 64 E CA 0.506 56.623 56.400 -0.471 0.000 0.851 64 E CB 0.133 29.728 29.700 -0.175 0.000 0.795 64 E HN 0.436 nan 8.360 nan 0.000 0.492 65 A N 1.552 124.249 122.820 -0.206 0.000 1.897 65 A HA -0.185 4.135 4.320 0.001 0.000 0.215 65 A C 1.715 179.357 177.584 0.096 0.000 1.181 65 A CA 1.473 53.520 52.037 0.016 0.000 0.620 65 A CB -0.509 18.434 19.000 -0.096 0.000 0.821 65 A HN 0.176 nan 8.150 nan 0.000 0.443 66 N N -0.988 117.683 118.700 -0.048 0.000 2.309 66 N HA -0.151 4.590 4.740 0.001 0.000 0.182 66 N C 1.359 177.009 175.510 0.233 0.000 1.018 66 N CA 1.307 54.388 53.050 0.052 0.000 0.876 66 N CB -0.149 38.316 38.487 -0.036 0.000 0.972 66 N HN 0.659 nan 8.380 nan 0.000 0.434 67 W N 1.552 122.927 121.300 0.125 0.000 2.388 67 W HA 0.093 4.753 4.660 0.001 0.000 0.294 67 W C 1.674 178.323 176.519 0.216 0.000 1.212 67 W CA 0.317 57.748 57.345 0.143 0.000 1.271 67 W CB -0.981 28.548 29.460 0.115 0.000 1.126 67 W HN 0.147 nan 8.180 nan 0.000 0.535 68 N N 0.309 119.282 118.700 0.456 0.000 2.142 68 N HA -0.177 4.563 4.740 0.001 0.000 0.186 68 N C 1.707 177.620 175.510 0.671 0.000 1.023 68 N CA 1.538 54.887 53.050 0.498 0.000 0.852 68 N CB -0.824 37.858 38.487 0.326 0.000 0.998 68 N HN 0.321 nan 8.380 nan 0.000 0.424 69 Q N 0.827 120.909 119.800 0.469 0.000 2.167 69 Q HA -0.096 4.244 4.340 0.001 0.000 0.202 69 Q C 1.856 178.052 176.000 0.327 0.000 0.970 69 Q CA 1.271 57.284 55.803 0.350 0.000 0.855 69 Q CB 0.088 28.966 28.738 0.233 0.000 0.911 69 Q HN 0.383 nan 8.270 nan 0.000 0.438 70 Q N -0.713 119.299 119.800 0.353 0.000 2.046 70 Q HA -0.123 4.218 4.340 0.001 0.000 0.200 70 Q C 2.061 178.289 176.000 0.379 0.000 0.975 70 Q CA 2.071 58.081 55.803 0.345 0.000 0.836 70 Q CB 0.075 29.027 28.738 0.358 0.000 0.896 70 Q HN 0.426 nan 8.270 nan 0.000 0.428 71 T N 0.734 115.540 114.554 0.420 0.000 2.684 71 T HA -0.206 4.144 4.350 0.001 0.000 0.267 71 T C 1.375 176.209 174.700 0.224 0.000 1.036 71 T CA 1.349 63.675 62.100 0.376 0.000 1.148 71 T CB -0.502 68.636 68.868 0.449 0.000 0.863 71 T HN 0.236 nan 8.240 nan 0.000 0.436 72 F N 2.784 122.757 119.950 0.038 0.000 2.065 72 F HA -0.195 4.333 4.527 0.001 0.000 0.298 72 F C 2.202 177.866 175.800 -0.228 0.000 1.112 72 F CA 1.388 59.136 58.000 -0.421 0.000 1.212 72 F CB -0.314 38.219 39.000 -0.778 0.000 0.975 72 F HN 0.075 nan 8.300 nan 0.000 0.476 73 N N -0.832 117.931 118.700 0.104 0.000 2.188 73 N HA -0.226 4.514 4.740 0.001 0.000 0.184 73 N C 1.749 177.263 175.510 0.006 0.000 1.018 73 N CA 1.378 54.468 53.050 0.067 0.000 0.858 73 N CB -0.938 37.632 38.487 0.138 0.000 0.989 73 N HN 0.453 nan 8.380 nan 0.000 0.426 74 Y N 1.831 122.074 120.300 -0.094 0.000 2.145 74 Y HA -0.061 4.489 4.550 0.001 0.000 0.286 74 Y C 2.112 177.912 175.900 -0.167 0.000 1.145 74 Y CA 1.321 59.304 58.100 -0.194 0.000 1.148 74 Y CB -0.524 37.627 38.460 -0.514 0.000 0.981 74 Y HN -0.059 nan 8.280 nan 0.000 0.507 75 L N -0.516 120.443 121.223 -0.441 0.000 2.056 75 L HA -0.207 4.133 4.340 0.001 0.000 0.207 75 L C 2.630 179.233 176.870 -0.445 0.000 1.078 75 L CA 1.084 55.581 54.840 -0.571 0.000 0.749 75 L CB -0.710 41.036 42.059 -0.522 0.000 0.901 75 L HN 0.295 nan 8.230 nan 0.000 0.433 76 L N 0.161 121.099 121.223 -0.475 0.000 2.079 76 L HA -0.227 4.113 4.340 0.001 0.000 0.210 76 L C 2.801 179.539 176.870 -0.220 0.000 1.081 76 L CA 1.853 56.471 54.840 -0.371 0.000 0.752 76 L CB -0.241 41.641 42.059 -0.295 0.000 0.896 76 L HN 0.462 nan 8.230 nan 0.000 0.433 77 S N -2.241 113.344 115.700 -0.192 0.000 2.500 77 S HA -0.200 4.271 4.470 0.001 0.000 0.239 77 S C 1.368 175.787 174.600 -0.302 0.000 0.989 77 S CA 0.915 58.991 58.200 -0.207 0.000 0.951 77 S CB -0.510 62.567 63.200 -0.205 0.000 0.759 77 S HN 0.575 nan 8.310 nan 0.000 0.523 78 H N 0.193 119.063 119.070 -0.334 0.000 2.592 78 H HA 0.408 4.964 4.556 0.001 0.000 0.265 78 H C 1.146 176.322 175.328 -0.253 0.000 0.955 78 H CA 0.035 55.897 56.048 -0.309 0.000 1.175 78 H CB 0.056 29.568 29.762 -0.417 0.000 1.433 78 H HN 0.312 nan 8.280 nan 0.000 0.537 79 I N 1.065 121.553 120.570 -0.136 0.000 3.454 79 I HA -0.046 4.125 4.170 0.001 0.000 0.297 79 I C 1.770 177.823 176.117 -0.106 0.000 1.298 79 I CA 0.821 62.039 61.300 -0.136 0.000 1.297 79 I CB -1.148 36.763 38.000 -0.150 0.000 1.017 79 I HN 0.360 nan 8.210 nan 0.000 0.528 80 G N 0.423 109.158 108.800 -0.108 0.000 2.789 80 G HA2 -0.034 3.927 3.960 0.001 0.000 0.207 80 G HA3 -0.034 3.927 3.960 0.001 0.000 0.207 80 G C 0.738 175.591 174.900 -0.078 0.000 1.153 80 G CA 0.498 45.545 45.100 -0.088 0.000 0.847 80 G HN 0.488 nan 8.290 nan 0.000 0.615 81 S N 1.777 117.425 115.700 -0.087 0.000 2.549 81 S HA 0.108 4.579 4.470 0.001 0.000 0.278 81 S C -0.899 173.668 174.600 -0.057 0.000 1.344 81 S CA 0.084 58.245 58.200 -0.065 0.000 1.025 81 S CB 0.964 64.128 63.200 -0.060 0.000 0.851 81 S HN 0.263 nan 8.310 nan 0.000 0.530 82 P HA 0.094 nan 4.420 nan 0.000 0.241 82 P C 0.179 177.458 177.300 -0.035 0.000 1.191 82 P CA 0.454 63.538 63.100 -0.028 0.000 0.771 82 P CB 0.001 31.697 31.700 -0.006 0.000 0.929 83 N N -0.452 118.218 118.700 -0.050 0.000 2.204 83 N HA 0.171 4.912 4.740 0.001 0.000 0.219 83 N C 1.477 176.818 175.510 -0.282 0.000 1.151 83 N CA 0.147 53.135 53.050 -0.102 0.000 0.867 83 N CB 0.411 38.908 38.487 0.018 0.000 1.043 83 N HN -0.007 nan 8.380 nan 0.000 0.516 84 A N 1.156 123.841 122.820 -0.224 0.000 1.892 84 A HA -0.160 4.160 4.320 0.001 0.000 0.218 84 A C 2.304 179.701 177.584 -0.312 0.000 1.188 84 A CA 2.138 54.006 52.037 -0.282 0.000 0.631 84 A CB -0.621 18.265 19.000 -0.191 0.000 0.822 84 A HN 0.284 nan 8.150 nan 0.000 0.447 85 A N -0.224 122.468 122.820 -0.215 0.000 1.969 85 A HA -0.166 4.154 4.320 0.001 0.000 0.218 85 A C 1.809 179.284 177.584 -0.181 0.000 1.169 85 A CA 1.853 53.786 52.037 -0.174 0.000 0.635 85 A CB -0.706 18.229 19.000 -0.109 0.000 0.810 85 A HN 0.591 nan 8.150 nan 0.000 0.445 86 N N -0.464 118.116 118.700 -0.199 0.000 2.364 86 N HA -0.053 4.687 4.740 0.001 0.000 0.183 86 N C 1.490 176.863 175.510 -0.229 0.000 1.022 86 N CA 1.357 54.329 53.050 -0.131 0.000 0.883 86 N CB -0.345 38.130 38.487 -0.020 0.000 0.965 86 N HN 0.555 nan 8.380 nan 0.000 0.438 87 M N -1.623 117.643 119.600 -0.556 0.000 2.558 87 M HA 0.187 4.668 4.480 0.001 0.000 0.255 87 M C 0.913 177.068 176.300 -0.242 0.000 1.113 87 M CA 0.505 55.396 55.300 -0.682 0.000 1.097 87 M CB 0.398 32.364 32.600 -1.056 0.000 1.426 87 M HN 0.205 nan 8.290 nan 0.000 0.488 88 G N 1.914 110.586 108.800 -0.213 0.000 2.130 88 G HA2 -0.196 3.764 3.960 0.001 0.000 0.216 88 G HA3 -0.196 3.764 3.960 0.001 0.000 0.216 88 G C -0.539 174.236 174.900 -0.208 0.000 0.999 88 G CA -0.361 44.651 45.100 -0.147 0.000 0.686 88 G HN 0.354 nan 8.290 nan 0.000 0.515 89 L N 0.901 121.965 121.223 -0.265 0.000 2.317 89 L HA 0.948 5.289 4.340 0.001 0.000 0.281 89 L C -0.014 176.732 176.870 -0.207 0.000 1.024 89 L CA 0.233 54.907 54.840 -0.277 0.000 0.810 89 L CB 2.326 44.162 42.059 -0.371 0.000 1.240 89 L HN 0.293 nan 8.230 nan 0.000 0.427 90 T N 4.712 119.162 114.554 -0.174 0.000 2.977 90 T HA 0.485 4.835 4.350 0.001 0.000 0.345 90 T C -2.980 171.661 174.700 -0.098 0.000 1.562 90 T CA -0.732 61.294 62.100 -0.124 0.000 1.090 90 T CB 1.847 70.661 68.868 -0.090 0.000 1.383 90 T HN 0.354 nan 8.240 nan 0.000 0.484 91 P HA 0.510 nan 4.420 nan 0.000 0.275 91 P C -1.249 176.055 177.300 0.006 0.000 1.227 91 P CA -0.364 62.714 63.100 -0.037 0.000 0.781 91 P CB 0.749 32.430 31.700 -0.032 0.000 0.906 92 V N 0.032 119.977 119.914 0.051 0.000 3.012 92 V HA 0.640 4.761 4.120 0.001 0.000 0.307 92 V C -0.462 175.672 176.094 0.066 0.000 1.166 92 V CA -0.710 61.644 62.300 0.090 0.000 0.974 92 V CB 2.081 34.025 31.823 0.201 0.000 1.040 92 V HN 0.347 nan 8.190 nan 0.000 0.428 93 S N 0.702 116.338 115.700 -0.107 0.000 2.568 93 S HA 1.015 5.485 4.470 0.001 0.000 0.302 93 S C 0.195 174.190 174.600 -1.008 0.000 1.082 93 S CA -0.028 57.903 58.200 -0.450 0.000 1.009 93 S CB 1.883 64.927 63.200 -0.260 0.000 1.069 93 S HN 1.627 nan 8.310 nan 0.000 0.500 94 G N 0.484 108.192 108.800 -1.819 0.000 2.495 94 G HA2 0.567 4.527 3.960 0.001 0.000 0.294 94 G HA3 0.567 4.527 3.960 0.001 0.000 0.294 94 G C -2.447 171.510 174.900 -1.572 0.000 1.397 94 G CA -0.671 43.079 45.100 -2.251 0.000 0.790 94 G HN 0.467 nan 8.290 nan 0.000 0.486 95 Y N -0.575 119.369 120.300 -0.593 0.000 2.487 95 Y HA 0.653 5.203 4.550 0.001 0.000 0.337 95 Y C 0.140 176.041 175.900 0.003 0.000 1.076 95 Y CA -1.350 56.651 58.100 -0.165 0.000 1.115 95 Y CB 2.124 40.468 38.460 -0.193 0.000 1.235 95 Y HN 0.412 nan 8.280 nan 0.000 0.468 96 N N 1.705 120.517 118.700 0.186 0.000 2.569 96 N HA 0.477 5.217 4.740 0.001 0.000 0.254 96 N C -1.703 173.617 175.510 -0.316 0.000 1.004 96 N CA -0.358 52.710 53.050 0.030 0.000 0.904 96 N CB 0.845 39.482 38.487 0.251 0.000 1.165 96 N HN 0.429 nan 8.380 nan 0.000 0.513 97 L N 2.529 123.432 121.223 -0.534 0.000 2.312 97 L HA 0.584 4.924 4.340 0.001 0.000 0.281 97 L C -0.662 175.859 176.870 -0.582 0.000 1.070 97 L CA -0.515 53.970 54.840 -0.592 0.000 0.805 97 L CB 0.494 41.906 42.059 -1.079 0.000 1.174 97 L HN 0.310 nan 8.230 nan 0.000 0.434 98 F N 0.683 120.661 119.950 0.048 0.000 2.577 98 F HA 0.481 5.009 4.527 0.001 0.000 0.318 98 F C 1.075 177.070 175.800 0.326 0.000 1.065 98 F CA -0.802 57.320 58.000 0.203 0.000 0.929 98 F CB 1.860 40.923 39.000 0.106 0.000 1.237 98 F HN 0.307 nan 8.300 nan 0.000 0.468 99 R N 0.249 121.013 120.500 0.441 0.000 2.276 99 R HA 0.092 4.433 4.340 0.001 0.000 0.196 99 R C -0.491 175.918 176.300 0.182 0.000 0.961 99 R CA 0.493 56.733 56.100 0.233 0.000 1.024 99 R CB 0.123 30.496 30.300 0.122 0.000 0.940 99 R HN 0.741 nan 8.270 nan 0.000 0.480 100 E N -0.567 119.752 120.200 0.198 0.000 2.412 100 E HA 0.513 4.863 4.350 0.001 0.000 0.279 100 E C -1.546 175.001 176.600 -0.088 0.000 0.984 100 E CA -1.071 55.362 56.400 0.055 0.000 0.788 100 E CB 1.221 30.927 29.700 0.011 0.000 1.277 100 E HN -0.066 nan 8.360 nan 0.000 0.455 101 A N 1.315 123.928 122.820 -0.345 0.000 2.524 101 A HA 0.427 4.747 4.320 0.001 0.000 0.250 101 A C 0.410 177.621 177.584 -0.622 0.000 1.078 101 A CA -0.078 51.383 52.037 -0.960 0.000 0.761 101 A CB -0.291 18.212 19.000 -0.829 0.000 1.012 101 A HN 0.679 nan 8.150 nan 0.000 0.500 102 V N 0.864 120.389 119.914 -0.649 0.000 2.960 102 V HA 0.804 4.925 4.120 0.001 0.000 0.315 102 V C -2.365 173.661 176.094 -0.114 0.000 1.087 102 V CA -2.208 59.878 62.300 -0.356 0.000 0.982 102 V CB 1.447 32.926 31.823 -0.573 0.000 1.039 102 V HN 0.821 nan 8.190 nan 0.000 0.437 103 P HA 0.248 nan 4.420 nan 0.000 0.272 103 P C -0.844 176.489 177.300 0.055 0.000 1.240 103 P CA -0.092 63.006 63.100 -0.004 0.000 0.791 103 P CB 0.507 32.182 31.700 -0.040 0.000 0.978 104 D N 1.361 121.732 120.400 -0.049 0.000 2.368 104 D HA 0.173 4.813 4.640 0.001 0.000 0.240 104 D C -1.663 174.335 176.300 -0.503 0.000 1.169 104 D CA -0.799 53.009 54.000 -0.320 0.000 0.906 104 D CB -0.517 40.045 40.800 -0.396 0.000 1.187 104 D HN 0.339 nan 8.370 nan 0.000 0.435 105 P HA 0.049 nan 4.420 nan 0.000 0.276 105 P C 0.262 177.041 177.300 -0.870 0.000 1.261 105 P CA -0.339 62.172 63.100 -0.981 0.000 0.800 105 P CB 0.350 30.924 31.700 -1.877 0.000 1.066 106 Y N -0.929 119.045 120.300 -0.542 0.000 2.583 106 Y HA 0.076 4.626 4.550 0.001 0.000 0.293 106 Y C 1.510 177.267 175.900 -0.238 0.000 1.157 106 Y CA -0.036 57.876 58.100 -0.313 0.000 1.315 106 Y CB -0.797 37.591 38.460 -0.121 0.000 1.021 106 Y HN 0.366 nan 8.280 nan 0.000 0.536 107 W N 2.662 123.520 121.300 -0.737 0.000 3.239 107 W HA 0.287 4.947 4.660 0.001 0.000 0.368 107 W C 1.067 177.307 176.519 -0.465 0.000 1.154 107 W CA 0.027 57.063 57.345 -0.515 0.000 1.860 107 W CB -0.445 28.730 29.460 -0.475 0.000 1.094 107 W HN 0.231 nan 8.180 nan 0.000 0.643 108 K N 0.870 120.780 120.400 -0.817 0.000 2.286 108 K HA -0.207 4.113 4.320 0.001 0.000 0.203 108 K C 0.753 177.072 176.600 -0.468 0.000 1.045 108 K CA 1.993 57.641 56.287 -1.066 0.000 0.935 108 K CB -0.306 31.229 32.500 -1.609 0.000 0.737 108 K HN -0.082 nan 8.250 nan 0.000 0.460 109 D N 0.042 120.270 120.400 -0.286 0.000 2.379 109 D HA 0.125 4.765 4.640 0.001 0.000 0.208 109 D C 1.620 177.819 176.300 -0.168 0.000 1.065 109 D CA 0.392 54.289 54.000 -0.172 0.000 0.848 109 D CB 0.208 40.931 40.800 -0.129 0.000 0.949 109 D HN 0.305 nan 8.370 nan 0.000 0.509 110 M N 0.571 120.057 119.600 -0.191 0.000 2.236 110 M HA -0.018 4.463 4.480 0.001 0.000 0.266 110 M C 1.295 177.099 176.300 -0.826 0.000 1.070 110 M CA 0.579 55.651 55.300 -0.380 0.000 1.137 110 M CB 0.263 32.725 32.600 -0.229 0.000 1.378 110 M HN -0.159 nan 8.290 nan 0.000 0.426 111 V N -0.595 118.989 119.914 -0.550 0.000 3.441 111 V HA 0.297 4.418 4.120 0.001 0.000 0.300 111 V C -0.005 175.977 176.094 -0.186 0.000 1.062 111 V CA -1.171 60.821 62.300 -0.513 0.000 1.064 111 V CB 0.445 32.269 31.823 0.001 0.000 1.197 111 V HN 0.018 nan 8.190 nan 0.000 0.451 112 L N 2.181 123.397 121.223 -0.012 0.000 2.289 112 L HA 0.678 5.019 4.340 0.001 0.000 0.285 112 L C 1.209 178.154 176.870 0.124 0.000 1.049 112 L CA 0.855 55.734 54.840 0.064 0.000 0.804 112 L CB -0.089 42.030 42.059 0.100 0.000 1.195 112 L HN 1.237 nan 8.230 nan 0.000 0.428 113 G N 3.111 111.985 108.800 0.122 0.000 2.393 113 G HA2 -0.337 3.623 3.960 0.001 0.000 0.299 113 G HA3 -0.337 3.623 3.960 0.001 0.000 0.299 113 G C 0.023 175.059 174.900 0.226 0.000 0.990 113 G CA 0.154 45.349 45.100 0.158 0.000 1.118 113 G HN 0.508 nan 8.290 nan 0.000 0.513 114 F N 1.598 121.586 119.950 0.064 0.000 2.495 114 F HA 0.635 5.162 4.527 0.001 0.000 0.365 114 F C 0.849 176.682 175.800 0.055 0.000 1.090 114 F CA -0.370 57.667 58.000 0.062 0.000 1.235 114 F CB 0.611 39.584 39.000 -0.045 0.000 1.119 114 F HN 0.636 nan 8.300 nan 0.000 0.562 115 R N 3.462 123.700 120.500 -0.437 0.000 2.692 115 R HA 0.486 4.826 4.340 0.001 0.000 0.269 115 R C -1.668 174.423 176.300 -0.348 0.000 1.030 115 R CA -1.358 54.590 56.100 -0.253 0.000 0.882 115 R CB 0.891 31.159 30.300 -0.053 0.000 1.250 115 R HN 0.369 nan 8.270 nan 0.000 0.465 116 K N 1.459 121.770 120.400 -0.148 0.000 2.295 116 K HA 0.289 4.610 4.320 0.001 0.000 0.270 116 K C -0.206 176.362 176.600 -0.053 0.000 1.011 116 K CA -0.288 55.955 56.287 -0.074 0.000 0.953 116 K CB 0.462 32.965 32.500 0.004 0.000 0.956 116 K HN 0.451 nan 8.250 nan 0.000 0.477 117 L N 2.428 123.620 121.223 -0.053 0.000 2.416 117 L HA 0.112 4.453 4.340 0.001 0.000 0.272 117 L C 0.988 177.862 176.870 0.007 0.000 1.161 117 L CA -0.281 54.573 54.840 0.022 0.000 0.845 117 L CB 0.405 42.517 42.059 0.088 0.000 1.119 117 L HN 0.782 nan 8.230 nan 0.000 0.464 118 T N -0.252 114.313 114.554 0.019 0.000 2.816 118 T HA 0.249 4.599 4.350 0.001 0.000 0.282 118 T C -1.793 172.925 174.700 0.030 0.000 0.993 118 T CA -1.644 60.466 62.100 0.016 0.000 0.994 118 T CB 1.285 70.153 68.868 -0.001 0.000 1.025 118 T HN 0.344 nan 8.240 nan 0.000 0.529 119 P HA -0.077 nan 4.420 nan 0.000 0.215 119 P C 1.630 178.939 177.300 0.014 0.000 1.153 119 P CA 1.133 64.252 63.100 0.031 0.000 0.853 119 P CB 0.031 31.747 31.700 0.027 0.000 0.788 120 R N 0.190 120.689 120.500 -0.001 0.000 2.097 120 R HA -0.185 4.155 4.340 0.001 0.000 0.236 120 R C 2.285 178.562 176.300 -0.038 0.000 1.135 120 R CA 1.719 57.805 56.100 -0.022 0.000 0.934 120 R CB -1.121 29.163 30.300 -0.027 0.000 0.846 120 R HN 0.321 nan 8.270 nan 0.000 0.431 121 E N 0.853 121.044 120.200 -0.016 0.000 2.130 121 E HA -0.201 4.149 4.350 0.001 0.000 0.196 121 E C 1.999 178.582 176.600 -0.028 0.000 0.998 121 E CA 1.110 57.504 56.400 -0.011 0.000 0.806 121 E CB -0.196 29.564 29.700 0.099 0.000 0.738 121 E HN 0.336 nan 8.360 nan 0.000 0.459 122 L N 1.010 122.261 121.223 0.046 0.000 2.376 122 L HA -0.132 4.209 4.340 0.001 0.000 0.219 122 L C 1.362 178.241 176.870 0.015 0.000 1.133 122 L CA 0.443 55.349 54.840 0.110 0.000 0.816 122 L CB -0.134 42.002 42.059 0.129 0.000 0.933 122 L HN 0.033 nan 8.230 nan 0.000 0.449 123 D N -0.166 120.198 120.400 -0.061 0.000 2.371 123 D HA -0.091 4.549 4.640 0.001 0.000 0.221 123 D C 1.971 178.152 176.300 -0.199 0.000 0.986 123 D CA 0.949 54.895 54.000 -0.089 0.000 0.899 123 D CB 0.156 40.912 40.800 -0.073 0.000 0.902 123 D HN 0.390 nan 8.370 nan 0.000 0.530 124 M N -0.949 118.401 119.600 -0.417 0.000 2.509 124 M HA 0.083 4.563 4.480 0.001 0.000 0.250 124 M C -0.268 175.459 176.300 -0.954 0.000 1.132 124 M CA 0.451 55.293 55.300 -0.764 0.000 1.080 124 M CB 0.508 32.416 32.600 -1.153 0.000 1.408 124 M HN -0.155 nan 8.290 nan 0.000 0.484 125 F N -0.387 119.549 119.950 -0.023 0.000 2.708 125 F HA 0.322 4.849 4.527 0.001 0.000 0.344 125 F C -1.805 174.053 175.800 0.098 0.000 1.447 125 F CA -2.518 55.514 58.000 0.055 0.000 1.140 125 F CB -0.198 38.839 39.000 0.062 0.000 1.657 125 F HN -0.140 nan 8.300 nan 0.000 0.598 126 P HA -0.225 nan 4.420 nan 0.000 0.217 126 P C 0.829 178.150 177.300 0.035 0.000 1.148 126 P CA 1.620 64.761 63.100 0.068 0.000 0.834 126 P CB 0.513 32.225 31.700 0.020 0.000 0.783 127 D N -1.515 118.887 120.400 0.002 0.000 2.310 127 D HA -0.069 4.571 4.640 0.001 0.000 0.212 127 D C 0.392 176.338 176.300 -0.590 0.000 0.965 127 D CA 0.993 54.818 54.000 -0.291 0.000 0.879 127 D CB -0.235 40.321 40.800 -0.407 0.000 0.921 127 D HN 0.318 nan 8.370 nan 0.000 0.510 128 Y N -1.005 119.346 120.300 0.086 0.000 2.468 128 Y HA 0.434 4.984 4.550 0.001 0.000 0.342 128 Y C 1.393 177.363 175.900 0.117 0.000 1.021 128 Y CA -0.842 57.313 58.100 0.091 0.000 1.079 128 Y CB 1.601 40.095 38.460 0.056 0.000 1.226 128 Y HN -0.414 nan 8.280 nan 0.000 0.460 129 R N 0.501 121.159 120.500 0.262 0.000 2.476 129 R HA 0.174 4.514 4.340 0.001 0.000 0.276 129 R C -1.157 175.327 176.300 0.307 0.000 0.941 129 R CA -0.005 56.230 56.100 0.226 0.000 1.088 129 R CB 0.757 31.152 30.300 0.159 0.000 1.216 129 R HN 0.658 nan 8.270 nan 0.000 0.533 130 Y N -0.642 119.774 120.300 0.194 0.000 2.615 130 Y HA 0.590 5.141 4.550 0.001 0.000 0.341 130 Y C -0.333 175.678 175.900 0.184 0.000 1.089 130 Y CA -0.456 57.742 58.100 0.164 0.000 1.049 130 Y CB 2.434 40.967 38.460 0.121 0.000 1.296 130 Y HN 0.065 nan 8.280 nan 0.000 0.470 131 G N 0.942 109.379 108.800 -0.605 0.000 2.321 131 G HA2 0.319 4.280 3.960 0.001 0.000 0.298 131 G HA3 0.319 4.280 3.960 0.001 0.000 0.298 131 G C -2.338 172.388 174.900 -0.291 0.000 1.385 131 G CA -0.982 43.919 45.100 -0.333 0.000 0.856 131 G HN 0.533 nan 8.290 nan 0.000 0.584 132 W N -1.128 120.180 121.300 0.013 0.000 2.894 132 W HA 0.846 5.506 4.660 0.001 0.000 0.345 132 W C -1.079 175.420 176.519 -0.034 0.000 1.152 132 W CA -1.572 55.669 57.345 -0.173 0.000 1.089 132 W CB 1.447 30.741 29.460 -0.277 0.000 1.454 132 W HN 0.559 nan 8.180 nan 0.000 0.589 133 F N 2.421 122.317 119.950 -0.090 0.000 2.619 133 F HA 0.521 5.049 4.527 0.001 0.000 0.308 133 F C -0.775 174.949 175.800 -0.126 0.000 1.097 133 F CA -0.645 57.250 58.000 -0.174 0.000 0.953 133 F CB 1.505 40.358 39.000 -0.244 0.000 1.287 133 F HN 0.425 nan 8.300 nan 0.000 0.446 134 N N 1.719 120.022 118.700 -0.662 0.000 3.545 134 N HA 0.175 4.916 4.740 0.001 0.000 0.227 134 N C -2.175 173.134 175.510 -0.336 0.000 1.380 134 N CA -0.693 52.252 53.050 -0.175 0.000 0.892 134 N CB 1.822 40.473 38.487 0.274 0.000 1.441 134 N HN 0.461 nan 8.380 nan 0.000 0.497 135 T N 0.578 115.110 114.554 -0.037 0.000 2.824 135 T HA 0.598 4.948 4.350 0.001 0.000 0.280 135 T C -0.162 174.641 174.700 0.170 0.000 0.995 135 T CA -0.219 61.893 62.100 0.020 0.000 1.009 135 T CB 1.407 70.312 68.868 0.061 0.000 0.955 135 T HN 0.613 nan 8.240 nan 0.000 0.452 136 S N 2.290 118.129 115.700 0.231 0.000 3.255 136 S HA 0.845 5.316 4.470 0.001 0.000 0.305 136 S C -1.541 173.143 174.600 0.139 0.000 1.067 136 S CA -0.714 57.661 58.200 0.292 0.000 0.966 136 S CB 0.552 63.945 63.200 0.322 0.000 1.366 136 S HN 0.549 nan 8.310 nan 0.000 0.717 137 L N 1.586 122.845 121.223 0.061 0.000 2.371 137 L HA 0.628 4.968 4.340 0.001 0.000 0.262 137 L C -1.133 175.706 176.870 -0.052 0.000 1.006 137 L CA -0.932 53.853 54.840 -0.091 0.000 0.818 137 L CB 1.899 43.760 42.059 -0.330 0.000 1.354 137 L HN 0.501 nan 8.230 nan 0.000 0.415 138 I N 3.098 123.612 120.570 -0.093 0.000 2.336 138 I HA 0.335 4.506 4.170 0.001 0.000 0.292 138 I C -0.418 175.606 176.117 -0.154 0.000 0.991 138 I CA -0.209 61.031 61.300 -0.099 0.000 1.227 138 I CB 1.718 39.671 38.000 -0.078 0.000 1.366 138 I HN 0.443 nan 8.210 nan 0.000 0.466 139 L N 6.189 127.317 121.223 -0.158 0.000 2.457 139 L HA 0.305 4.646 4.340 0.001 0.000 0.252 139 L C 0.028 176.799 176.870 -0.165 0.000 1.132 139 L CA -0.613 54.089 54.840 -0.231 0.000 0.938 139 L CB 0.826 42.714 42.059 -0.286 0.000 1.246 139 L HN 0.576 nan 8.230 nan 0.000 0.476 140 E N 1.472 121.598 120.200 -0.124 0.000 2.463 140 E HA 0.024 4.374 4.350 0.001 0.000 0.248 140 E C 1.372 177.953 176.600 -0.031 0.000 1.106 140 E CA 0.787 57.142 56.400 -0.075 0.000 0.946 140 E CB 1.126 30.789 29.700 -0.062 0.000 0.971 140 E HN 0.662 nan 8.360 nan 0.000 0.478 141 G N 5.316 114.093 108.800 -0.038 0.000 2.529 141 G HA2 -0.355 3.605 3.960 0.001 0.000 0.219 141 G HA3 -0.355 3.605 3.960 0.001 0.000 0.219 141 G C 1.580 176.485 174.900 0.009 0.000 1.177 141 G CA 0.554 45.654 45.100 -0.001 0.000 0.773 141 G HN 0.442 nan 8.290 nan 0.000 0.573 142 R N 0.852 121.328 120.500 -0.040 0.000 2.097 142 R HA -0.055 4.286 4.340 0.001 0.000 0.236 142 R C 2.607 178.897 176.300 -0.017 0.000 1.135 142 R CA 1.769 57.835 56.100 -0.058 0.000 0.934 142 R CB -0.654 29.592 30.300 -0.090 0.000 0.846 142 R HN 0.374 nan 8.270 nan 0.000 0.431 143 K N -1.024 119.378 120.400 0.004 0.000 2.097 143 K HA -0.175 4.146 4.320 0.001 0.000 0.205 143 K C 2.081 178.748 176.600 0.111 0.000 1.050 143 K CA 1.175 57.483 56.287 0.035 0.000 0.938 143 K CB -0.360 32.144 32.500 0.008 0.000 0.718 143 K HN 0.189 nan 8.250 nan 0.000 0.442 144 Y N 1.447 121.723 120.300 -0.041 0.000 2.274 144 Y HA -0.165 4.386 4.550 0.001 0.000 0.290 144 Y C 1.819 177.761 175.900 0.071 0.000 1.145 144 Y CA 0.833 58.923 58.100 -0.016 0.000 1.203 144 Y CB -0.135 38.270 38.460 -0.092 0.000 0.984 144 Y HN -0.098 nan 8.280 nan 0.000 0.533 145 L N 0.193 121.401 121.223 -0.024 0.000 2.109 145 L HA -0.173 4.167 4.340 0.001 0.000 0.207 145 L C 2.334 179.169 176.870 -0.058 0.000 1.086 145 L CA 1.657 56.441 54.840 -0.095 0.000 0.760 145 L CB -0.802 41.228 42.059 -0.048 0.000 0.910 145 L HN 0.255 nan 8.230 nan 0.000 0.437 146 Q N -1.768 118.025 119.800 -0.011 0.000 2.079 146 Q HA -0.262 4.078 4.340 0.001 0.000 0.200 146 Q C 2.048 178.059 176.000 0.018 0.000 0.974 146 Q CA 1.809 57.601 55.803 -0.017 0.000 0.840 146 Q CB -0.501 28.240 28.738 0.005 0.000 0.898 146 Q HN 0.644 nan 8.270 nan 0.000 0.430 147 W N 1.464 122.701 121.300 -0.105 0.000 2.358 147 W HA -0.163 4.498 4.660 0.001 0.000 0.303 147 W C 1.476 177.923 176.519 -0.119 0.000 1.208 147 W CA 1.089 58.380 57.345 -0.089 0.000 1.274 147 W CB -0.279 29.156 29.460 -0.043 0.000 1.138 147 W HN 0.160 nan 8.180 nan 0.000 0.515 148 L N 1.035 122.237 121.223 -0.036 0.000 2.017 148 L HA -0.268 4.072 4.340 0.001 0.000 0.208 148 L C 2.793 179.613 176.870 -0.084 0.000 1.073 148 L CA 2.389 57.157 54.840 -0.121 0.000 0.745 148 L CB -1.170 40.760 42.059 -0.216 0.000 0.894 148 L HN -0.022 nan 8.230 nan 0.000 0.432 149 T N -3.298 111.217 114.554 -0.064 0.000 2.788 149 T HA -0.211 4.140 4.350 0.001 0.000 0.268 149 T C 1.639 176.277 174.700 -0.103 0.000 1.044 149 T CA 1.189 63.256 62.100 -0.054 0.000 1.139 149 T CB -0.290 68.412 68.868 -0.277 0.000 0.867 149 T HN 0.353 nan 8.240 nan 0.000 0.454 150 E N 0.640 120.730 120.200 -0.183 0.000 2.047 150 E HA -0.076 4.274 4.350 0.001 0.000 0.191 150 E C 2.631 179.077 176.600 -0.257 0.000 0.987 150 E CA 0.691 56.957 56.400 -0.223 0.000 0.799 150 E CB -0.052 29.485 29.700 -0.271 0.000 0.752 150 E HN 0.222 nan 8.360 nan 0.000 0.449 151 R N 0.437 120.718 120.500 -0.363 0.000 2.091 151 R HA -0.122 4.219 4.340 0.001 0.000 0.238 151 R C 2.147 178.324 176.300 -0.204 0.000 1.136 151 R CA 0.820 56.714 56.100 -0.344 0.000 0.959 151 R CB -0.536 29.537 30.300 -0.379 0.000 0.856 151 R HN 0.123 nan 8.270 nan 0.000 0.437 152 L N -0.262 120.897 121.223 -0.107 0.000 2.005 152 L HA -0.077 4.263 4.340 0.001 0.000 0.207 152 L C 2.080 178.930 176.870 -0.033 0.000 1.072 152 L CA 1.918 56.720 54.840 -0.063 0.000 0.744 152 L CB -1.559 40.555 42.059 0.091 0.000 0.895 152 L HN 0.187 nan 8.230 nan 0.000 0.433 153 T N -0.038 114.562 114.554 0.076 0.000 2.653 153 T HA -0.249 4.102 4.350 0.001 0.000 0.268 153 T C 1.702 176.382 174.700 -0.032 0.000 1.035 153 T CA 1.786 63.929 62.100 0.071 0.000 1.154 153 T CB -0.164 68.715 68.868 0.018 0.000 0.862 153 T HN 0.450 nan 8.240 nan 0.000 0.441 154 E N 0.400 120.547 120.200 -0.089 0.000 2.204 154 E HA -0.070 4.281 4.350 0.001 0.000 0.195 154 E C 2.260 178.793 176.600 -0.111 0.000 0.990 154 E CA 0.632 56.972 56.400 -0.101 0.000 0.821 154 E CB -0.107 29.515 29.700 -0.130 0.000 0.750 154 E HN 0.374 nan 8.360 nan 0.000 0.477 155 R N -0.420 119.974 120.500 -0.177 0.000 2.313 155 R HA 0.038 4.379 4.340 0.001 0.000 0.199 155 R C 0.994 177.222 176.300 -0.119 0.000 0.958 155 R CA 0.535 56.474 56.100 -0.268 0.000 1.047 155 R CB 0.459 30.349 30.300 -0.683 0.000 0.955 155 R HN 0.286 nan 8.270 nan 0.000 0.481 156 G N 0.521 109.284 108.800 -0.061 0.000 2.157 156 G HA2 -0.233 3.728 3.960 0.001 0.000 0.239 156 G HA3 -0.233 3.728 3.960 0.001 0.000 0.239 156 G C 0.123 175.018 174.900 -0.009 0.000 0.982 156 G CA -0.125 44.974 45.100 -0.002 0.000 0.650 156 G HN 0.129 nan 8.290 nan 0.000 0.527 157 V N 1.137 121.014 119.914 -0.062 0.000 2.508 157 V HA 0.370 4.491 4.120 0.001 0.000 0.281 157 V C 0.786 176.752 176.094 -0.212 0.000 1.041 157 V CA 0.261 62.478 62.300 -0.138 0.000 1.016 157 V CB 1.251 32.939 31.823 -0.224 0.000 0.984 157 V HN 0.346 nan 8.190 nan 0.000 0.478 158 K N 4.447 124.722 120.400 -0.209 0.000 2.130 158 K HA 0.587 4.907 4.320 0.001 0.000 0.268 158 K C -1.124 175.229 176.600 -0.412 0.000 0.983 158 K CA -0.255 55.899 56.287 -0.222 0.000 0.893 158 K CB 1.249 33.682 32.500 -0.112 0.000 1.066 158 K HN 0.435 nan 8.250 nan 0.000 0.450 159 F N 2.599 122.395 119.950 -0.256 0.000 2.411 159 F HA 0.406 4.933 4.527 0.001 0.000 0.352 159 F C -0.427 175.143 175.800 -0.382 0.000 1.123 159 F CA -0.646 57.272 58.000 -0.137 0.000 1.044 159 F CB 0.674 39.577 39.000 -0.162 0.000 1.135 159 F HN 0.283 nan 8.300 nan 0.000 0.461 160 F N 4.035 124.187 119.950 0.337 0.000 2.467 160 F HA 0.358 4.885 4.527 0.001 0.000 0.336 160 F C -0.222 175.714 175.800 0.228 0.000 1.123 160 F CA -0.989 57.122 58.000 0.184 0.000 0.964 160 F CB 1.585 40.637 39.000 0.087 0.000 1.136 160 F HN 0.218 nan 8.300 nan 0.000 0.447 161 L N 6.997 128.371 121.223 0.251 0.000 2.334 161 L HA 0.498 4.838 4.340 0.001 0.000 0.286 161 L C -0.559 176.399 176.870 0.146 0.000 1.108 161 L CA 0.048 55.044 54.840 0.261 0.000 0.875 161 L CB -0.710 41.413 42.059 0.106 0.000 1.246 161 L HN 0.926 nan 8.230 nan 0.000 0.439 162 R N 3.304 123.878 120.500 0.122 0.000 2.561 162 R HA 0.335 4.675 4.340 0.001 0.000 0.266 162 R C -1.344 174.942 176.300 -0.024 0.000 1.091 162 R CA -0.948 55.136 56.100 -0.028 0.000 0.927 162 R CB 1.193 31.368 30.300 -0.208 0.000 1.240 162 R HN 0.415 nan 8.270 nan 0.000 0.449 163 K N 3.316 123.687 120.400 -0.048 0.000 2.206 163 K HA 0.169 4.489 4.320 0.001 0.000 0.268 163 K C -0.464 176.102 176.600 -0.057 0.000 1.111 163 K CA -0.507 55.748 56.287 -0.054 0.000 0.955 163 K CB 0.896 33.352 32.500 -0.074 0.000 1.406 163 K HN 0.485 nan 8.250 nan 0.000 0.427 164 V N 3.812 123.712 119.914 -0.023 0.000 2.644 164 V HA -0.093 4.028 4.120 0.001 0.000 0.305 164 V C 1.342 177.393 176.094 -0.072 0.000 1.053 164 V CA 0.593 62.881 62.300 -0.019 0.000 1.186 164 V CB 0.937 32.790 31.823 0.050 0.000 0.895 164 V HN 0.824 nan 8.190 nan 0.000 0.490 165 E N 2.621 122.773 120.200 -0.079 0.000 2.276 165 E HA 0.098 4.449 4.350 0.001 0.000 0.193 165 E C 0.548 177.073 176.600 -0.126 0.000 0.983 165 E CA 0.762 57.106 56.400 -0.094 0.000 0.861 165 E CB 0.438 30.092 29.700 -0.076 0.000 0.817 165 E HN 0.914 nan 8.360 nan 0.000 0.485 166 S N -2.514 113.101 115.700 -0.142 0.000 2.611 166 S HA 0.187 4.657 4.470 0.001 0.000 0.270 166 S C 0.062 174.585 174.600 -0.129 0.000 1.131 166 S CA -0.742 57.343 58.200 -0.190 0.000 0.826 166 S CB -0.473 62.673 63.200 -0.089 0.000 1.095 166 S HN -0.076 nan 8.310 nan 0.000 0.461 167 F N 1.527 121.522 119.950 0.075 0.000 2.095 167 F HA 0.019 4.546 4.527 0.001 0.000 0.298 167 F C 2.732 178.574 175.800 0.071 0.000 1.104 167 F CA 1.929 59.997 58.000 0.114 0.000 1.232 167 F CB -0.612 38.507 39.000 0.199 0.000 0.987 167 F HN 0.955 nan 8.300 nan 0.000 0.475 168 E N 0.640 120.914 120.200 0.125 0.000 2.086 168 E HA -0.349 4.001 4.350 0.001 0.000 0.200 168 E C 2.239 178.756 176.600 -0.138 0.000 1.012 168 E CA 1.842 58.054 56.400 -0.312 0.000 0.812 168 E CB -0.357 29.002 29.700 -0.569 0.000 0.743 168 E HN 0.595 nan 8.360 nan 0.000 0.453 169 E N -0.156 120.003 120.200 -0.068 0.000 2.065 169 E HA -0.230 4.120 4.350 0.001 0.000 0.201 169 E C 2.131 178.751 176.600 0.033 0.000 1.016 169 E CA 2.151 58.531 56.400 -0.032 0.000 0.818 169 E CB -0.001 29.683 29.700 -0.028 0.000 0.749 169 E HN 0.270 nan 8.360 nan 0.000 0.453 170 V N 1.162 121.136 119.914 0.100 0.000 2.427 170 V HA -0.220 3.901 4.120 0.001 0.000 0.248 170 V C 2.477 178.638 176.094 0.111 0.000 1.051 170 V CA 1.604 63.992 62.300 0.146 0.000 1.048 170 V CB -0.931 30.997 31.823 0.174 0.000 0.666 170 V HN 0.458 nan 8.190 nan 0.000 0.456 171 A N 0.444 123.347 122.820 0.139 0.000 1.841 171 A HA -0.256 4.065 4.320 0.001 0.000 0.216 171 A C 2.402 180.041 177.584 0.092 0.000 1.199 171 A CA 2.138 54.274 52.037 0.166 0.000 0.621 171 A CB -0.629 18.576 19.000 0.343 0.000 0.835 171 A HN 0.462 nan 8.150 nan 0.000 0.445 172 R N -1.115 119.399 120.500 0.024 0.000 2.113 172 R HA -0.178 4.163 4.340 0.001 0.000 0.244 172 R C 2.368 178.678 176.300 0.018 0.000 1.142 172 R CA 1.344 57.446 56.100 0.003 0.000 0.953 172 R CB -0.998 29.276 30.300 -0.044 0.000 0.860 172 R HN 0.584 nan 8.270 nan 0.000 0.438 173 G N -0.527 108.287 108.800 0.023 0.000 2.550 173 G HA2 -0.238 3.723 3.960 0.001 0.000 0.222 173 G HA3 -0.238 3.723 3.960 0.001 0.000 0.222 173 G C 0.935 175.849 174.900 0.023 0.000 1.113 173 G CA 1.427 46.542 45.100 0.025 0.000 0.748 173 G HN 0.614 nan 8.290 nan 0.000 0.585 174 G N -2.204 106.616 108.800 0.033 0.000 2.155 174 G HA2 0.297 4.258 3.960 0.001 0.000 0.130 174 G HA3 0.297 4.258 3.960 0.001 0.000 0.130 174 G C 0.179 175.093 174.900 0.023 0.000 1.027 174 G CA 0.241 45.358 45.100 0.027 0.000 0.705 174 G HN 1.351 nan 8.290 nan 0.000 0.496 175 A N 0.429 123.266 122.820 0.028 0.000 2.362 175 A HA 0.595 4.915 4.320 0.001 0.000 0.276 175 A C 1.128 178.728 177.584 0.027 0.000 1.153 175 A CA 0.489 52.534 52.037 0.014 0.000 0.813 175 A CB 0.380 19.381 19.000 0.001 0.000 1.081 175 A HN 0.170 nan 8.150 nan 0.000 0.507 176 D N 1.231 121.642 120.400 0.018 0.000 2.162 176 D HA 0.026 4.667 4.640 0.001 0.000 0.203 176 D C 0.293 176.595 176.300 0.004 0.000 0.967 176 D CA 1.464 55.469 54.000 0.007 0.000 0.840 176 D CB 0.157 40.956 40.800 -0.000 0.000 0.972 176 D HN 0.292 nan 8.370 nan 0.000 0.482 177 V N 1.276 121.211 119.914 0.034 0.000 2.789 177 V HA 0.408 4.529 4.120 0.001 0.000 0.311 177 V C -0.285 175.826 176.094 0.028 0.000 1.073 177 V CA -0.773 61.556 62.300 0.049 0.000 0.921 177 V CB 2.918 34.858 31.823 0.195 0.000 1.009 177 V HN -0.084 nan 8.190 nan 0.000 0.426 178 I N 4.802 125.371 120.570 -0.002 0.000 2.447 178 I HA 0.463 4.633 4.170 0.001 0.000 0.287 178 I C -1.073 175.034 176.117 -0.017 0.000 1.023 178 I CA -0.591 60.709 61.300 -0.001 0.000 1.083 178 I CB 2.022 40.047 38.000 0.041 0.000 1.245 178 I HN 0.334 nan 8.210 nan 0.000 0.434 179 I N 5.098 125.669 120.570 0.002 0.000 2.307 179 I HA 0.178 4.348 4.170 0.001 0.000 0.289 179 I C 0.248 176.419 176.117 0.089 0.000 1.021 179 I CA -0.124 61.185 61.300 0.015 0.000 1.224 179 I CB 0.756 38.746 38.000 -0.016 0.000 1.376 179 I HN 0.673 nan 8.210 nan 0.000 0.470 180 N N 6.515 125.304 118.700 0.147 0.000 2.602 180 N HA 0.161 4.901 4.740 0.001 0.000 0.238 180 N C -0.747 174.952 175.510 0.315 0.000 1.084 180 N CA -0.306 52.920 53.050 0.293 0.000 0.952 180 N CB 0.500 39.290 38.487 0.505 0.000 1.244 180 N HN 0.583 nan 8.380 nan 0.000 0.512 181 C N 2.704 122.139 119.300 0.225 0.000 2.878 181 C HA 0.198 4.659 4.460 0.001 0.000 0.313 181 C C 1.468 176.579 174.990 0.201 0.000 1.397 181 C CA -0.674 58.483 59.018 0.231 0.000 1.636 181 C CB -1.285 26.547 27.740 0.153 0.000 2.075 181 C HN 0.682 nan 8.230 nan 0.000 0.518 182 T N -2.054 112.617 114.554 0.194 0.000 3.186 182 T HA 0.443 4.794 4.350 0.001 0.000 0.257 182 T C 1.289 176.143 174.700 0.257 0.000 1.029 182 T CA 0.587 62.801 62.100 0.190 0.000 0.916 182 T CB 0.173 69.114 68.868 0.121 0.000 1.041 182 T HN 0.935 nan 8.240 nan 0.000 0.562 183 G N 1.653 110.606 108.800 0.255 0.000 2.602 183 G HA2 -0.359 3.602 3.960 0.001 0.000 0.306 183 G HA3 -0.359 3.602 3.960 0.001 0.000 0.306 183 G C 0.984 175.933 174.900 0.082 0.000 1.301 183 G CA 0.294 45.524 45.100 0.216 0.000 0.974 183 G HN 0.719 nan 8.290 nan 0.000 0.547 184 V N 0.483 120.306 119.914 -0.151 0.000 2.867 184 V HA -0.030 4.091 4.120 0.001 0.000 0.260 184 V C 2.037 177.994 176.094 -0.229 0.000 1.099 184 V CA 2.497 64.612 62.300 -0.309 0.000 1.122 184 V CB -0.457 30.968 31.823 -0.664 0.000 0.708 184 V HN 0.583 nan 8.190 nan 0.000 0.490 185 W N -0.174 121.225 121.300 0.166 0.000 3.292 185 W HA 0.372 5.032 4.660 0.001 0.000 0.263 185 W C 1.462 177.972 176.519 -0.015 0.000 1.318 185 W CA 0.040 57.461 57.345 0.127 0.000 1.663 185 W CB -1.108 28.408 29.460 0.094 0.000 1.114 185 W HN 0.427 nan 8.180 nan 0.000 0.706 186 A N 0.911 123.730 122.820 -0.003 0.000 2.550 186 A HA 0.374 4.695 4.320 0.001 0.000 0.238 186 A C 1.991 179.530 177.584 -0.074 0.000 1.783 186 A CA 1.579 53.485 52.037 -0.218 0.000 0.940 186 A CB -1.145 17.346 19.000 -0.849 0.000 1.597 186 A HN 0.518 nan 8.150 nan 0.000 0.713 187 G N -2.428 106.324 108.800 -0.080 0.000 3.781 187 G HA2 -0.370 3.590 3.960 0.001 0.000 0.224 187 G HA3 -0.370 3.590 3.960 0.001 0.000 0.224 187 G C 1.253 176.146 174.900 -0.011 0.000 1.335 187 G CA 1.668 46.771 45.100 0.004 0.000 1.052 187 G HN 1.358 nan 8.290 nan 0.000 0.598 188 V N 1.382 121.284 119.914 -0.019 0.000 2.568 188 V HA -0.064 4.056 4.120 0.001 0.000 0.253 188 V C 2.774 178.819 176.094 -0.082 0.000 1.072 188 V CA 2.218 64.491 62.300 -0.044 0.000 1.084 188 V CB -0.308 31.500 31.823 -0.026 0.000 0.676 188 V HN 0.495 nan 8.190 nan 0.000 0.469 189 L N -1.405 119.745 121.223 -0.121 0.000 2.298 189 L HA 0.178 4.518 4.340 0.001 0.000 0.209 189 L C 1.094 177.902 176.870 -0.104 0.000 1.084 189 L CA 0.633 55.313 54.840 -0.267 0.000 0.816 189 L CB 0.300 42.056 42.059 -0.505 0.000 0.967 189 L HN 0.403 nan 8.230 nan 0.000 0.460 190 Q N 0.847 120.670 119.800 0.039 0.000 2.380 190 Q HA 0.245 4.586 4.340 0.001 0.000 0.245 190 Q C -2.637 173.419 176.000 0.094 0.000 0.893 190 Q CA -1.646 54.251 55.803 0.156 0.000 0.922 190 Q CB 2.358 31.311 28.738 0.358 0.000 1.432 190 Q HN -0.170 nan 8.270 nan 0.000 0.434 191 P HA -0.015 nan 4.420 nan 0.000 0.262 191 P C -0.892 176.456 177.300 0.079 0.000 1.182 191 P CA 0.507 63.645 63.100 0.064 0.000 0.761 191 P CB 0.643 32.376 31.700 0.055 0.000 0.795 192 D N 4.789 125.240 120.400 0.086 0.000 2.336 192 D HA 0.159 4.800 4.640 0.001 0.000 0.248 192 D C -1.507 174.852 176.300 0.098 0.000 1.326 192 D CA -2.029 52.033 54.000 0.104 0.000 0.973 192 D CB 1.142 42.041 40.800 0.164 0.000 1.255 192 D HN 0.142 nan 8.370 nan 0.000 0.558 193 P HA -0.039 nan 4.420 nan 0.000 0.228 193 P C 1.305 178.650 177.300 0.074 0.000 1.151 193 P CA 0.319 63.462 63.100 0.072 0.000 0.770 193 P CB 0.638 32.372 31.700 0.057 0.000 0.786 194 L N -1.460 119.810 121.223 0.077 0.000 2.509 194 L HA 0.122 4.462 4.340 0.001 0.000 0.222 194 L C 1.151 178.073 176.870 0.086 0.000 1.123 194 L CA -0.146 54.736 54.840 0.071 0.000 0.856 194 L CB -0.115 41.978 42.059 0.056 0.000 0.985 194 L HN 0.002 nan 8.230 nan 0.000 0.456 195 L N 1.171 122.463 121.223 0.115 0.000 2.259 195 L HA 0.318 4.658 4.340 0.001 0.000 0.288 195 L C -0.355 176.573 176.870 0.096 0.000 1.051 195 L CA 0.167 55.086 54.840 0.130 0.000 0.824 195 L CB 0.767 42.964 42.059 0.230 0.000 1.206 195 L HN 0.074 nan 8.230 nan 0.000 0.429 196 Q N 6.073 125.896 119.800 0.039 0.000 2.445 196 Q HA 0.655 4.995 4.340 0.001 0.000 0.281 196 Q C -2.598 173.271 176.000 -0.219 0.000 1.101 196 Q CA -2.129 53.652 55.803 -0.037 0.000 0.833 196 Q CB 1.856 30.592 28.738 -0.003 0.000 1.416 196 Q HN 0.425 nan 8.270 nan 0.000 0.451 197 P HA 0.186 nan 4.420 nan 0.000 0.288 197 P C -0.824 176.289 177.300 -0.310 0.000 1.267 197 P CA -0.383 62.309 63.100 -0.680 0.000 0.815 197 P CB 1.155 31.887 31.700 -1.614 0.000 0.989 198 G N 2.883 111.548 108.800 -0.226 0.000 3.678 198 G HA2 0.232 4.193 3.960 0.001 0.000 0.344 198 G HA3 0.232 4.193 3.960 0.001 0.000 0.344 198 G C 0.036 174.770 174.900 -0.276 0.000 1.450 198 G CA -0.556 44.426 45.100 -0.197 0.000 1.078 198 G HN 0.455 nan 8.290 nan 0.000 0.474 199 R N 1.291 121.765 120.500 -0.043 0.000 2.538 199 R HA 0.352 4.693 4.340 0.001 0.000 0.282 199 R C 0.340 176.579 176.300 -0.101 0.000 1.009 199 R CA 0.657 56.760 56.100 0.006 0.000 1.063 199 R CB 0.368 30.752 30.300 0.139 0.000 0.945 199 R HN 0.436 nan 8.270 nan 0.000 0.414 200 G N 2.821 111.525 108.800 -0.161 0.000 2.638 200 G HA2 0.317 4.277 3.960 0.001 0.000 0.302 200 G HA3 0.317 4.277 3.960 0.001 0.000 0.302 200 G C -1.754 173.092 174.900 -0.091 0.000 1.365 200 G CA -0.502 44.528 45.100 -0.117 0.000 0.987 200 G HN 0.576 nan 8.290 nan 0.000 0.495 201 Q N 0.245 120.018 119.800 -0.045 0.000 2.394 201 Q HA 0.746 5.086 4.340 0.001 0.000 0.273 201 Q C -0.795 175.189 176.000 -0.026 0.000 1.089 201 Q CA -0.912 54.876 55.803 -0.025 0.000 0.812 201 Q CB 2.466 31.200 28.738 -0.006 0.000 1.353 201 Q HN 0.738 nan 8.270 nan 0.000 0.438 202 I N -0.421 120.156 120.570 0.010 0.000 2.994 202 I HA 0.624 4.795 4.170 0.001 0.000 0.306 202 I C -1.271 174.862 176.117 0.027 0.000 1.195 202 I CA -1.272 60.037 61.300 0.014 0.000 1.001 202 I CB 2.195 40.243 38.000 0.079 0.000 1.244 202 I HN 0.527 nan 8.210 nan 0.000 0.437 203 I N 2.901 123.485 120.570 0.024 0.000 2.474 203 I HA 0.447 4.618 4.170 0.001 0.000 0.294 203 I C -0.459 175.696 176.117 0.064 0.000 1.005 203 I CA -0.874 60.446 61.300 0.034 0.000 1.113 203 I CB 1.905 39.949 38.000 0.074 0.000 1.289 203 I HN 0.432 nan 8.210 nan 0.000 0.436 204 K N 4.881 125.315 120.400 0.057 0.000 2.183 204 K HA 0.667 4.988 4.320 0.001 0.000 0.274 204 K C -0.948 175.693 176.600 0.069 0.000 1.009 204 K CA -0.514 55.823 56.287 0.084 0.000 0.888 204 K CB 2.510 35.092 32.500 0.137 0.000 1.078 204 K HN 0.348 nan 8.250 nan 0.000 0.459 205 V N 1.261 121.208 119.914 0.056 0.000 3.130 205 V HA 0.245 4.366 4.120 0.001 0.000 0.310 205 V C -1.481 174.613 176.094 -0.000 0.000 1.158 205 V CA -0.843 61.491 62.300 0.058 0.000 1.029 205 V CB 2.624 34.501 31.823 0.090 0.000 1.057 205 V HN 0.729 nan 8.190 nan 0.000 0.436 206 D N 3.171 123.575 120.400 0.005 0.000 2.473 206 D HA 0.693 5.333 4.640 0.001 0.000 0.226 206 D C -0.180 176.035 176.300 -0.142 0.000 1.089 206 D CA 0.290 54.272 54.000 -0.030 0.000 0.883 206 D CB 1.134 41.957 40.800 0.038 0.000 1.029 206 D HN 0.803 nan 8.370 nan 0.000 0.517 207 A N 4.832 127.425 122.820 -0.379 0.000 3.317 207 A HA 0.334 4.655 4.320 0.001 0.000 0.307 207 A C -1.733 175.354 177.584 -0.829 0.000 1.003 207 A CA -0.822 50.562 52.037 -1.088 0.000 0.882 207 A CB 0.740 19.026 19.000 -1.189 0.000 1.136 207 A HN 0.391 nan 8.150 nan 0.000 0.488 208 P HA -0.197 nan 4.420 nan 0.000 0.222 208 P C 1.049 178.353 177.300 0.007 0.000 1.142 208 P CA 1.375 64.429 63.100 -0.076 0.000 0.788 208 P CB -0.249 31.494 31.700 0.072 0.000 0.767 209 W N -0.259 121.062 121.300 0.036 0.000 2.770 209 W HA 0.205 4.866 4.660 0.001 0.000 0.256 209 W C 0.575 177.119 176.519 0.042 0.000 1.291 209 W CA -0.354 57.012 57.345 0.035 0.000 1.396 209 W CB -1.409 28.069 29.460 0.030 0.000 1.114 209 W HN -0.308 nan 8.180 nan 0.000 0.637 210 L N 3.127 124.105 121.223 -0.408 0.000 2.515 210 L HA 0.142 4.483 4.340 0.001 0.000 0.281 210 L C 0.979 177.817 176.870 -0.055 0.000 1.131 210 L CA 0.219 54.935 54.840 -0.206 0.000 0.905 210 L CB 0.385 42.242 42.059 -0.336 0.000 1.246 210 L HN -0.018 nan 8.230 nan 0.000 0.463 211 K N 0.976 121.401 120.400 0.042 0.000 2.354 211 K HA 0.168 4.488 4.320 0.001 0.000 0.194 211 K C 0.087 176.722 176.600 0.059 0.000 1.038 211 K CA 0.187 56.504 56.287 0.051 0.000 1.052 211 K CB 0.417 32.960 32.500 0.072 0.000 0.861 211 K HN 0.480 nan 8.250 nan 0.000 0.535 212 N N 0.621 119.368 118.700 0.079 0.000 2.335 212 N HA 0.228 4.968 4.740 0.001 0.000 0.304 212 N C -0.809 174.746 175.510 0.076 0.000 1.135 212 N CA -0.630 52.443 53.050 0.038 0.000 0.817 212 N CB 1.385 39.941 38.487 0.116 0.000 1.294 212 N HN -0.103 nan 8.380 nan 0.000 0.497 213 F N -0.080 119.894 119.950 0.040 0.000 2.377 213 F HA 0.713 5.241 4.527 0.001 0.000 0.328 213 F C -0.295 175.546 175.800 0.069 0.000 1.094 213 F CA -0.905 57.107 58.000 0.020 0.000 1.093 213 F CB 0.488 39.467 39.000 -0.035 0.000 1.214 213 F HN 0.241 nan 8.300 nan 0.000 0.518 214 I N 4.403 125.177 120.570 0.340 0.000 2.500 214 I HA 0.368 4.538 4.170 0.001 0.000 0.286 214 I C -1.063 175.113 176.117 0.098 0.000 1.063 214 I CA -0.441 60.944 61.300 0.141 0.000 1.062 214 I CB 1.816 39.776 38.000 -0.066 0.000 1.223 214 I HN 0.583 nan 8.210 nan 0.000 0.435 215 I N 5.355 125.959 120.570 0.056 0.000 2.433 215 I HA 0.412 4.583 4.170 0.001 0.000 0.292 215 I C 0.285 176.149 176.117 -0.420 0.000 1.001 215 I CA -0.397 60.851 61.300 -0.087 0.000 1.119 215 I CB 2.304 40.305 38.000 0.001 0.000 1.289 215 I HN 0.571 nan 8.210 nan 0.000 0.438 216 T N 1.622 115.860 114.554 -0.528 0.000 2.950 216 T HA 0.564 4.914 4.350 0.001 0.000 0.288 216 T C -0.553 173.659 174.700 -0.813 0.000 1.035 216 T CA -0.773 60.907 62.100 -0.699 0.000 1.028 216 T CB 1.713 70.269 68.868 -0.521 0.000 1.109 216 T HN 0.430 nan 8.240 nan 0.000 0.514 217 H N 0.659 119.515 119.070 -0.358 0.000 2.759 217 H HA 0.377 4.933 4.556 0.001 0.000 0.354 217 H C -1.368 173.954 175.328 -0.009 0.000 1.074 217 H CA -0.624 55.287 56.048 -0.230 0.000 1.226 217 H CB 2.198 31.664 29.762 -0.493 0.000 1.648 217 H HN 0.735 nan 8.280 nan 0.000 0.529 218 D N 4.283 124.759 120.400 0.127 0.000 2.472 218 D HA 0.111 4.751 4.640 0.001 0.000 0.234 218 D C 1.009 177.374 176.300 0.107 0.000 1.088 218 D CA -0.380 53.688 54.000 0.114 0.000 0.882 218 D CB 0.747 41.588 40.800 0.068 0.000 1.037 218 D HN 0.518 nan 8.370 nan 0.000 0.520 219 L N 2.395 123.702 121.223 0.140 0.000 2.450 219 L HA -0.109 4.231 4.340 0.001 0.000 0.224 219 L C 1.793 178.691 176.870 0.047 0.000 1.149 219 L CA 0.892 55.794 54.840 0.103 0.000 0.816 219 L CB 0.023 42.151 42.059 0.115 0.000 0.932 219 L HN 0.398 nan 8.230 nan 0.000 0.449 220 E N -0.231 119.993 120.200 0.041 0.000 2.166 220 E HA -0.020 4.330 4.350 0.001 0.000 0.192 220 E C 1.774 178.377 176.600 0.005 0.000 0.967 220 E CA 0.208 56.619 56.400 0.018 0.000 0.840 220 E CB 0.187 29.899 29.700 0.020 0.000 0.795 220 E HN 0.437 nan 8.360 nan 0.000 0.470 221 R N 0.927 121.433 120.500 0.009 0.000 2.310 221 R HA 0.168 4.509 4.340 0.001 0.000 0.202 221 R C 0.520 176.801 176.300 -0.031 0.000 0.933 221 R CA 0.514 56.613 56.100 -0.001 0.000 1.054 221 R CB 0.684 30.993 30.300 0.015 0.000 0.985 221 R HN 0.114 nan 8.270 nan 0.000 0.489 222 G N 1.738 110.506 108.800 -0.053 0.000 2.662 222 G HA2 -0.216 3.745 3.960 0.001 0.000 0.686 222 G HA3 -0.216 3.745 3.960 0.001 0.000 0.686 222 G C -0.512 174.301 174.900 -0.146 0.000 1.271 222 G CA -0.799 44.219 45.100 -0.136 0.000 0.816 222 G HN 0.195 nan 8.290 nan 0.000 0.608 223 I N 0.800 121.199 120.570 -0.286 0.000 2.692 223 I HA 0.377 4.548 4.170 0.001 0.000 0.284 223 I C 1.213 177.225 176.117 -0.175 0.000 1.159 223 I CA 0.075 61.170 61.300 -0.341 0.000 1.423 223 I CB 0.087 37.724 38.000 -0.606 0.000 1.380 223 I HN 1.012 nan 8.210 nan 0.000 0.580 224 Y N 3.858 124.269 120.300 0.185 0.000 4.324 224 Y HA -0.262 4.289 4.550 0.001 0.000 0.224 224 Y C 0.423 176.433 175.900 0.184 0.000 1.113 224 Y CA 0.330 58.594 58.100 0.273 0.000 1.887 224 Y CB -2.592 36.152 38.460 0.473 0.000 1.602 224 Y HN 0.609 nan 8.280 nan 0.000 0.654 225 N N -0.067 118.747 118.700 0.190 0.000 2.535 225 N HA 0.319 5.059 4.740 0.001 0.000 0.294 225 N C -0.435 175.111 175.510 0.060 0.000 1.408 225 N CA 0.373 53.493 53.050 0.117 0.000 0.927 225 N CB 1.309 39.844 38.487 0.080 0.000 1.276 225 N HN 0.200 nan 8.380 nan 0.000 0.505 226 S N 0.893 116.624 115.700 0.053 0.000 2.536 226 S HA 0.463 4.934 4.470 0.001 0.000 0.271 226 S C -2.810 171.765 174.600 -0.042 0.000 1.134 226 S CA -1.173 57.030 58.200 0.005 0.000 0.897 226 S CB 1.659 64.847 63.200 -0.019 0.000 1.094 226 S HN -0.021 nan 8.310 nan 0.000 0.473 227 P HA 0.191 nan 4.420 nan 0.000 0.265 227 P C -1.458 175.796 177.300 -0.076 0.000 1.193 227 P CA 0.213 63.232 63.100 -0.134 0.000 0.765 227 P CB -0.141 31.505 31.700 -0.089 0.000 0.823 228 Y N 1.005 121.259 120.300 -0.076 0.000 2.534 228 Y HA 0.737 5.287 4.550 0.001 0.000 0.345 228 Y C -1.181 174.680 175.900 -0.065 0.000 1.031 228 Y CA -2.115 55.935 58.100 -0.084 0.000 1.022 228 Y CB 0.931 39.352 38.460 -0.064 0.000 1.292 228 Y HN 0.172 nan 8.280 nan 0.000 0.459 229 I N 4.560 125.271 120.570 0.236 0.000 2.439 229 I HA 0.472 4.643 4.170 0.001 0.000 0.285 229 I C -1.082 175.128 176.117 0.154 0.000 1.021 229 I CA -0.636 60.754 61.300 0.149 0.000 1.091 229 I CB 1.709 39.739 38.000 0.050 0.000 1.242 229 I HN 0.594 nan 8.210 nan 0.000 0.439 230 I N 8.405 129.044 120.570 0.115 0.000 2.448 230 I HA 0.327 4.497 4.170 0.001 0.000 0.281 230 I C -2.370 173.765 176.117 0.030 0.000 1.027 230 I CA -1.879 59.454 61.300 0.055 0.000 1.111 230 I CB 1.967 39.910 38.000 -0.095 0.000 1.236 230 I HN 0.240 nan 8.210 nan 0.000 0.452 231 P HA 0.196 nan 4.420 nan 0.000 0.275 231 P C -0.103 177.193 177.300 -0.006 0.000 1.227 231 P CA 0.175 63.276 63.100 0.003 0.000 0.781 231 P CB 1.765 33.468 31.700 0.005 0.000 0.906 232 G N 1.163 109.950 108.800 -0.023 0.000 3.119 232 G HA2 0.340 4.301 3.960 0.001 0.000 0.206 232 G HA3 0.340 4.301 3.960 0.001 0.000 0.206 232 G C 0.635 175.515 174.900 -0.032 0.000 1.313 232 G CA -0.640 44.441 45.100 -0.032 0.000 1.010 232 G HN 0.287 nan 8.290 nan 0.000 0.578 233 L N -0.099 121.101 121.223 -0.039 0.000 2.042 233 L HA 0.015 4.356 4.340 0.001 0.000 0.210 233 L C 1.975 178.830 176.870 -0.025 0.000 1.076 233 L CA 2.270 57.088 54.840 -0.037 0.000 0.749 233 L CB -0.441 41.592 42.059 -0.042 0.000 0.893 233 L HN 0.781 nan 8.230 nan 0.000 0.432 234 Q N -2.914 116.873 119.800 -0.021 0.000 2.601 234 Q HA 0.645 4.986 4.340 0.001 0.000 0.284 234 Q C -0.648 175.343 176.000 -0.014 0.000 0.736 234 Q CA 0.127 55.920 55.803 -0.015 0.000 1.048 234 Q CB 0.392 29.126 28.738 -0.007 0.000 1.438 234 Q HN 0.069 nan 8.270 nan 0.000 0.370 235 A N -0.004 122.802 122.820 -0.024 0.000 2.569 235 A HA 0.615 4.935 4.320 0.001 0.000 0.292 235 A C -1.613 175.951 177.584 -0.033 0.000 1.032 235 A CA -0.558 51.465 52.037 -0.022 0.000 0.669 235 A CB 1.332 20.336 19.000 0.008 0.000 1.290 235 A HN 0.220 nan 8.150 nan 0.000 0.422 236 V N 1.070 120.958 119.914 -0.043 0.000 2.459 236 V HA 0.642 4.762 4.120 0.001 0.000 0.295 236 V C 0.183 176.280 176.094 0.005 0.000 1.029 236 V CA -0.390 61.885 62.300 -0.041 0.000 0.874 236 V CB 1.859 33.620 31.823 -0.104 0.000 0.985 236 V HN 0.913 nan 8.190 nan 0.000 0.438 237 T N 6.146 120.720 114.554 0.033 0.000 2.744 237 T HA 0.526 4.876 4.350 0.001 0.000 0.291 237 T C -0.521 174.244 174.700 0.108 0.000 0.957 237 T CA -0.188 61.960 62.100 0.079 0.000 1.002 237 T CB 0.688 69.614 68.868 0.096 0.000 0.919 237 T HN 0.219 nan 8.240 nan 0.000 0.468 238 L N 3.847 125.105 121.223 0.057 0.000 2.287 238 L HA 0.739 5.080 4.340 0.001 0.000 0.287 238 L C 0.580 177.368 176.870 -0.135 0.000 1.022 238 L CA 0.238 55.065 54.840 -0.023 0.000 0.814 238 L CB 1.088 43.124 42.059 -0.037 0.000 1.217 238 L HN 0.836 nan 8.230 nan 0.000 0.420 239 G N 1.008 109.525 108.800 -0.472 0.000 2.949 239 G HA2 0.631 4.592 3.960 0.001 0.000 0.285 239 G HA3 0.631 4.592 3.960 0.001 0.000 0.285 239 G C -0.129 174.226 174.900 -0.909 0.000 1.395 239 G CA -0.115 44.492 45.100 -0.822 0.000 0.901 239 G HN 0.750 nan 8.290 nan 0.000 0.519 240 G N -1.353 107.067 108.800 -0.634 0.000 4.541 240 G HA2 0.440 4.401 3.960 0.001 0.000 0.221 240 G HA3 0.440 4.401 3.960 0.001 0.000 0.221 240 G C 0.095 174.960 174.900 -0.057 0.000 0.774 240 G CA 1.024 45.941 45.100 -0.304 0.000 1.044 240 G HN 1.524 nan 8.290 nan 0.000 0.768 241 T N -1.964 112.590 114.554 -0.001 0.000 2.907 241 T HA 0.768 5.118 4.350 0.001 0.000 0.292 241 T C -1.475 173.359 174.700 0.224 0.000 1.043 241 T CA -1.173 60.990 62.100 0.104 0.000 1.003 241 T CB 2.774 71.677 68.868 0.058 0.000 1.084 241 T HN 0.837 nan 8.240 nan 0.000 0.483 242 F N 1.886 121.884 119.950 0.079 0.000 3.358 242 F HA 0.391 4.919 4.527 0.001 0.000 0.396 242 F C -1.184 174.652 175.800 0.059 0.000 1.225 242 F CA -0.832 57.226 58.000 0.095 0.000 1.280 242 F CB 1.414 40.506 39.000 0.155 0.000 2.012 242 F HN 0.712 nan 8.300 nan 0.000 0.685 243 Q N 4.813 124.810 119.800 0.328 0.000 2.400 243 Q HA 0.552 4.892 4.340 0.001 0.000 0.255 243 Q C -0.354 175.768 176.000 0.203 0.000 1.008 243 Q CA -0.997 54.948 55.803 0.236 0.000 0.841 243 Q CB 2.325 31.147 28.738 0.140 0.000 1.220 243 Q HN 0.446 nan 8.270 nan 0.000 0.474 244 V N 0.007 120.055 119.914 0.222 0.000 2.572 244 V HA 0.596 4.716 4.120 0.001 0.000 0.291 244 V C 1.250 177.372 176.094 0.046 0.000 1.039 244 V CA 0.446 62.832 62.300 0.143 0.000 1.055 244 V CB 0.404 32.312 31.823 0.141 0.000 0.969 244 V HN 1.001 nan 8.190 nan 0.000 0.482 245 G N 2.848 111.625 108.800 -0.038 0.000 2.176 245 G HA2 -0.270 3.690 3.960 0.001 0.000 0.253 245 G HA3 -0.270 3.690 3.960 0.001 0.000 0.253 245 G C 0.274 175.142 174.900 -0.053 0.000 0.979 245 G CA 0.253 45.329 45.100 -0.040 0.000 0.641 245 G HN 0.995 nan 8.290 nan 0.000 0.530 246 N N -0.034 118.617 118.700 -0.081 0.000 2.420 246 N HA 0.345 5.086 4.740 0.001 0.000 0.249 246 N C 0.321 175.769 175.510 -0.104 0.000 1.033 246 N CA -0.572 52.479 53.050 0.002 0.000 0.944 246 N CB 0.323 38.863 38.487 0.088 0.000 1.113 246 N HN 0.335 nan 8.380 nan 0.000 0.502 247 W N 1.893 123.144 121.300 -0.082 0.000 3.330 247 W HA 0.207 4.867 4.660 0.001 0.000 0.348 247 W C 0.622 177.155 176.519 0.023 0.000 1.205 247 W CA -0.660 56.486 57.345 -0.332 0.000 1.841 247 W CB -0.062 29.217 29.460 -0.302 0.000 1.084 247 W HN 0.489 nan 8.180 nan 0.000 0.665 248 N N 2.287 121.221 118.700 0.390 0.000 2.427 248 N HA -0.100 4.641 4.740 0.001 0.000 0.269 248 N C 1.349 177.176 175.510 0.528 0.000 1.235 248 N CA 0.599 53.874 53.050 0.374 0.000 0.934 248 N CB 0.676 39.306 38.487 0.238 0.000 1.121 248 N HN 0.149 nan 8.380 nan 0.000 0.480 249 E N 4.147 124.658 120.200 0.518 0.000 2.489 249 E HA -0.004 4.346 4.350 0.001 0.000 0.193 249 E C -0.035 176.674 176.600 0.183 0.000 1.057 249 E CA 0.245 56.899 56.400 0.423 0.000 0.866 249 E CB 0.053 30.040 29.700 0.478 0.000 0.916 249 E HN 0.407 nan 8.360 nan 0.000 0.500 250 I N 2.272 122.936 120.570 0.157 0.000 2.437 250 I HA 0.210 4.381 4.170 0.001 0.000 0.298 250 I C 0.469 176.627 176.117 0.068 0.000 0.984 250 I CA -1.272 60.087 61.300 0.097 0.000 1.214 250 I CB 0.874 38.927 38.000 0.087 0.000 1.365 250 I HN -0.117 nan 8.210 nan 0.000 0.469 251 N N 3.895 122.621 118.700 0.044 0.000 2.412 251 N HA -0.076 4.664 4.740 0.001 0.000 0.254 251 N C -0.161 175.370 175.510 0.034 0.000 1.232 251 N CA 0.340 53.407 53.050 0.030 0.000 0.880 251 N CB 0.240 38.730 38.487 0.006 0.000 1.076 251 N HN 0.497 nan 8.380 nan 0.000 0.458 252 N N 2.641 121.368 118.700 0.045 0.000 2.476 252 N HA 0.227 4.967 4.740 0.001 0.000 0.257 252 N C 0.933 176.479 175.510 0.060 0.000 0.970 252 N CA -0.421 52.659 53.050 0.050 0.000 0.938 252 N CB 0.487 39.011 38.487 0.061 0.000 1.144 252 N HN 0.460 nan 8.380 nan 0.000 0.500 253 I N 1.765 122.354 120.570 0.033 0.000 2.530 253 I HA -0.264 3.907 4.170 0.001 0.000 0.257 253 I C 2.226 178.396 176.117 0.089 0.000 1.179 253 I CA 0.851 62.171 61.300 0.033 0.000 1.440 253 I CB -0.046 37.928 38.000 -0.043 0.000 1.087 253 I HN 0.743 nan 8.210 nan 0.000 0.440 254 Q N 0.941 120.782 119.800 0.068 0.000 2.050 254 Q HA -0.257 4.083 4.340 0.001 0.000 0.202 254 Q C 1.538 177.589 176.000 0.084 0.000 0.980 254 Q CA 1.924 57.769 55.803 0.069 0.000 0.840 254 Q CB 0.050 28.822 28.738 0.056 0.000 0.898 254 Q HN 0.468 nan 8.270 nan 0.000 0.424 255 D N -0.950 119.500 120.400 0.084 0.000 2.183 255 D HA -0.131 4.510 4.640 0.001 0.000 0.203 255 D C 1.753 178.107 176.300 0.090 0.000 0.969 255 D CA 1.122 55.166 54.000 0.072 0.000 0.842 255 D CB -0.352 40.482 40.800 0.057 0.000 0.957 255 D HN 0.453 nan 8.370 nan 0.000 0.484 256 H N 1.188 120.274 119.070 0.025 0.000 2.319 256 H HA -0.141 4.416 4.556 0.001 0.000 0.297 256 H C 1.685 177.063 175.328 0.084 0.000 1.097 256 H CA 2.271 58.340 56.048 0.035 0.000 1.285 256 H CB 0.009 29.768 29.762 -0.004 0.000 1.368 256 H HN -0.030 nan 8.280 nan 0.000 0.495 257 N N -0.955 117.858 118.700 0.188 0.000 2.120 257 N HA -0.116 4.625 4.740 0.001 0.000 0.188 257 N C 1.828 177.398 175.510 0.100 0.000 1.024 257 N CA 1.836 54.980 53.050 0.155 0.000 0.852 257 N CB -0.294 38.282 38.487 0.150 0.000 1.003 257 N HN 0.374 nan 8.380 nan 0.000 0.424 258 T N 0.759 115.352 114.554 0.065 0.000 2.708 258 T HA -0.055 4.296 4.350 0.001 0.000 0.266 258 T C 1.942 176.643 174.700 0.002 0.000 1.037 258 T CA 0.934 63.054 62.100 0.034 0.000 1.146 258 T CB -0.307 68.577 68.868 0.026 0.000 0.865 258 T HN 0.165 nan 8.240 nan 0.000 0.435 259 I N -0.124 120.433 120.570 -0.021 0.000 2.142 259 I HA -0.169 4.002 4.170 0.001 0.000 0.240 259 I C 2.501 178.582 176.117 -0.059 0.000 1.078 259 I CA 1.297 62.554 61.300 -0.072 0.000 1.343 259 I CB -0.332 37.611 38.000 -0.095 0.000 1.046 259 I HN 0.435 nan 8.210 nan 0.000 0.405 260 W N 2.360 123.533 121.300 -0.212 0.000 2.333 260 W HA -0.215 4.445 4.660 0.001 0.000 0.316 260 W C 2.243 178.711 176.519 -0.086 0.000 1.215 260 W CA 1.828 59.063 57.345 -0.183 0.000 1.278 260 W CB -0.168 29.127 29.460 -0.274 0.000 1.154 260 W HN 0.204 nan 8.180 nan 0.000 0.486 261 E N -0.597 119.636 120.200 0.055 0.000 2.208 261 E HA -0.098 4.253 4.350 0.001 0.000 0.193 261 E C 2.363 178.916 176.600 -0.078 0.000 0.988 261 E CA 0.981 57.377 56.400 -0.006 0.000 0.828 261 E CB -0.622 29.131 29.700 0.088 0.000 0.763 261 E HN 0.321 nan 8.360 nan 0.000 0.478 262 G N 0.673 109.429 108.800 -0.073 0.000 2.402 262 G HA2 -0.237 3.723 3.960 0.001 0.000 0.216 262 G HA3 -0.237 3.723 3.960 0.001 0.000 0.216 262 G C 1.636 176.471 174.900 -0.107 0.000 1.162 262 G CA 0.631 45.691 45.100 -0.066 0.000 0.777 262 G HN 0.301 nan 8.290 nan 0.000 0.539 263 C N -0.395 118.790 119.300 -0.191 0.000 2.464 263 C HA 0.082 4.542 4.460 0.001 0.000 0.278 263 C C 2.923 177.747 174.990 -0.275 0.000 1.375 263 C CA 0.137 59.019 59.018 -0.226 0.000 1.761 263 C CB -1.044 26.527 27.740 -0.281 0.000 1.944 263 C HN 0.556 nan 8.230 nan 0.000 0.509 264 C N 0.215 119.288 119.300 -0.379 0.000 2.481 264 C HA -0.004 4.457 4.460 0.001 0.000 0.275 264 C C 2.811 177.719 174.990 -0.136 0.000 1.419 264 C CA 0.696 59.512 59.018 -0.337 0.000 1.773 264 C CB -1.410 26.059 27.740 -0.451 0.000 1.862 264 C HN 0.653 nan 8.230 nan 0.000 0.530 265 R N 0.009 120.457 120.500 -0.086 0.000 2.173 265 R HA 0.113 4.454 4.340 0.001 0.000 0.208 265 R C 2.066 178.380 176.300 0.023 0.000 1.035 265 R CA 0.703 56.792 56.100 -0.018 0.000 1.004 265 R CB -0.217 30.081 30.300 -0.004 0.000 0.917 265 R HN 0.439 nan 8.270 nan 0.000 0.462 266 L N 0.366 121.601 121.223 0.019 0.000 2.095 266 L HA 0.008 4.349 4.340 0.001 0.000 0.204 266 L C 0.093 177.017 176.870 0.090 0.000 1.080 266 L CA 1.103 55.991 54.840 0.081 0.000 0.759 266 L CB 0.247 42.323 42.059 0.028 0.000 0.914 266 L HN 0.151 nan 8.230 nan 0.000 0.439 267 E N -0.862 119.352 120.200 0.022 0.000 2.914 267 E HA 0.211 4.561 4.350 0.001 0.000 0.246 267 E C -2.032 174.578 176.600 0.017 0.000 1.146 267 E CA -2.242 54.185 56.400 0.045 0.000 0.803 267 E CB 1.096 30.822 29.700 0.043 0.000 1.409 267 E HN -0.046 nan 8.360 nan 0.000 0.392 268 P HA -0.163 nan 4.420 nan 0.000 0.220 268 P C 0.947 178.282 177.300 0.059 0.000 1.144 268 P CA 1.571 64.683 63.100 0.020 0.000 0.800 268 P CB 0.142 31.854 31.700 0.019 0.000 0.772 269 T N -4.327 110.302 114.554 0.124 0.000 3.163 269 T HA -0.024 4.326 4.350 0.001 0.000 0.260 269 T C 1.446 176.364 174.700 0.363 0.000 1.156 269 T CA 0.314 62.536 62.100 0.203 0.000 1.072 269 T CB -0.769 68.269 68.868 0.283 0.000 0.937 269 T HN -0.102 nan 8.240 nan 0.000 0.528 270 L N 1.712 123.052 121.223 0.195 0.000 2.478 270 L HA 0.202 4.542 4.340 0.001 0.000 0.223 270 L C 2.449 179.417 176.870 0.163 0.000 1.140 270 L CA 1.035 55.939 54.840 0.107 0.000 0.842 270 L CB -0.546 41.386 42.059 -0.212 0.000 0.953 270 L HN 0.503 nan 8.230 nan 0.000 0.452 271 K N -1.651 118.856 120.400 0.178 0.000 2.209 271 K HA -0.148 4.172 4.320 0.001 0.000 0.204 271 K C 0.889 177.660 176.600 0.286 0.000 1.048 271 K CA 1.665 58.109 56.287 0.263 0.000 0.940 271 K CB -0.249 32.353 32.500 0.171 0.000 0.729 271 K HN 0.258 nan 8.250 nan 0.000 0.451 272 D N 1.195 121.759 120.400 0.275 0.000 2.354 272 D HA 0.087 4.727 4.640 0.001 0.000 0.209 272 D C 0.442 176.960 176.300 0.363 0.000 1.015 272 D CA 0.355 54.511 54.000 0.260 0.000 0.867 272 D CB 0.219 41.112 40.800 0.155 0.000 0.933 272 D HN 0.370 nan 8.370 nan 0.000 0.520 273 A N 1.305 124.383 122.820 0.431 0.000 2.520 273 A HA 0.072 4.392 4.320 0.001 0.000 0.235 273 A C 0.666 178.418 177.584 0.280 0.000 1.065 273 A CA 0.225 52.463 52.037 0.335 0.000 0.764 273 A CB 0.564 19.694 19.000 0.217 0.000 1.002 273 A HN -0.175 nan 8.150 nan 0.000 0.502 274 K N 2.689 123.203 120.400 0.190 0.000 2.213 274 K HA 0.406 4.726 4.320 0.001 0.000 0.270 274 K C -0.685 175.980 176.600 0.109 0.000 1.002 274 K CA -0.310 56.057 56.287 0.132 0.000 0.868 274 K CB 0.673 33.234 32.500 0.101 0.000 1.093 274 K HN 0.665 nan 8.250 nan 0.000 0.454 275 I N 4.667 125.283 120.570 0.076 0.000 2.471 275 I HA -0.031 4.139 4.170 0.001 0.000 0.286 275 I C 1.173 177.305 176.117 0.026 0.000 1.079 275 I CA -0.178 61.155 61.300 0.055 0.000 1.398 275 I CB 1.054 39.052 38.000 -0.002 0.000 1.403 275 I HN 0.319 nan 8.210 nan 0.000 0.530 276 V N 5.080 125.011 119.914 0.028 0.000 3.643 276 V HA 0.396 4.516 4.120 0.001 0.000 0.280 276 V C 0.737 176.827 176.094 -0.008 0.000 1.351 276 V CA 0.338 62.652 62.300 0.023 0.000 1.073 276 V CB 0.005 31.856 31.823 0.046 0.000 0.863 276 V HN 0.998 nan 8.190 nan 0.000 0.436 277 G N -0.286 108.470 108.800 -0.073 0.000 2.340 277 G HA2 0.488 4.448 3.960 0.001 0.000 0.298 277 G HA3 0.488 4.448 3.960 0.001 0.000 0.298 277 G C -1.853 172.794 174.900 -0.421 0.000 1.498 277 G CA -0.507 44.424 45.100 -0.282 0.000 0.847 277 G HN 0.010 nan 8.290 nan 0.000 0.594 278 E N -0.397 119.368 120.200 -0.725 0.000 2.278 278 E HA 0.621 4.972 4.350 0.001 0.000 0.272 278 E C -1.622 174.579 176.600 -0.665 0.000 0.890 278 E CA -0.639 55.473 56.400 -0.480 0.000 0.770 278 E CB 1.931 31.530 29.700 -0.167 0.000 1.212 278 E HN 0.464 nan 8.360 nan 0.000 0.415 279 Y N 0.145 120.453 120.300 0.013 0.000 2.609 279 Y HA 0.548 5.098 4.550 0.001 0.000 0.342 279 Y C 0.004 175.880 175.900 -0.041 0.000 1.058 279 Y CA -0.806 57.290 58.100 -0.006 0.000 1.055 279 Y CB 2.445 40.901 38.460 -0.008 0.000 1.292 279 Y HN 0.237 nan 8.280 nan 0.000 0.476 280 T N 0.685 115.295 114.554 0.094 0.000 2.893 280 T HA 0.784 5.134 4.350 0.001 0.000 0.291 280 T C -0.406 174.164 174.700 -0.217 0.000 1.028 280 T CA -0.815 61.237 62.100 -0.081 0.000 0.995 280 T CB 1.745 70.540 68.868 -0.120 0.000 1.051 280 T HN 0.964 nan 8.240 nan 0.000 0.470 281 G N 0.883 109.469 108.800 -0.356 0.000 2.690 281 G HA2 0.667 4.628 3.960 0.001 0.000 0.293 281 G HA3 0.667 4.628 3.960 0.001 0.000 0.293 281 G C -1.872 172.671 174.900 -0.595 0.000 1.399 281 G CA -0.659 44.180 45.100 -0.435 0.000 0.890 281 G HN 0.490 nan 8.290 nan 0.000 0.485 282 F N 1.053 120.905 119.950 -0.163 0.000 2.347 282 F HA 0.495 5.022 4.527 0.001 0.000 0.366 282 F C 0.993 176.565 175.800 -0.380 0.000 1.107 282 F CA -0.933 56.858 58.000 -0.348 0.000 1.058 282 F CB 1.568 40.248 39.000 -0.533 0.000 1.236 282 F HN 0.101 nan 8.300 nan 0.000 0.456 283 R N 3.434 123.798 120.500 -0.226 0.000 2.489 283 R HA 0.195 4.535 4.340 0.001 0.000 0.287 283 R C -2.398 173.786 176.300 -0.194 0.000 1.053 283 R CA -1.513 54.445 56.100 -0.237 0.000 1.036 283 R CB 0.135 30.218 30.300 -0.361 0.000 0.966 283 R HN 0.237 nan 8.270 nan 0.000 0.432 284 P HA 0.016 nan 4.420 nan 0.000 0.249 284 P C -0.687 176.602 177.300 -0.018 0.000 1.737 284 P CA 0.020 63.075 63.100 -0.075 0.000 1.128 284 P CB 0.248 31.963 31.700 0.025 0.000 1.942 285 V N 3.960 123.871 119.914 -0.004 0.000 2.446 285 V HA 0.143 4.264 4.120 0.001 0.000 0.276 285 V C 0.905 177.057 176.094 0.096 0.000 1.030 285 V CA 0.373 62.738 62.300 0.108 0.000 1.033 285 V CB -0.308 31.624 31.823 0.181 0.000 0.993 285 V HN 0.392 nan 8.190 nan 0.000 0.477 286 R N 6.786 127.356 120.500 0.117 0.000 2.584 286 R HA 0.382 4.722 4.340 0.001 0.000 0.276 286 R C -1.932 174.440 176.300 0.121 0.000 1.046 286 R CA -1.468 54.687 56.100 0.091 0.000 0.906 286 R CB 2.548 32.871 30.300 0.039 0.000 1.215 286 R HN 0.441 nan 8.270 nan 0.000 0.449 287 P HA -0.200 nan 4.420 nan 0.000 0.221 287 P C -0.524 176.837 177.300 0.102 0.000 1.141 287 P CA 1.214 64.373 63.100 0.099 0.000 0.794 287 P CB 0.405 32.142 31.700 0.061 0.000 0.764 288 Q N -1.475 118.374 119.800 0.083 0.000 2.479 288 Q HA 0.317 4.657 4.340 0.001 0.000 0.276 288 Q C -1.530 174.486 176.000 0.025 0.000 0.989 288 Q CA -0.685 55.161 55.803 0.072 0.000 0.864 288 Q CB 2.215 30.973 28.738 0.033 0.000 1.444 288 Q HN -0.303 nan 8.270 nan 0.000 0.388 289 V N 3.107 123.052 119.914 0.051 0.000 2.655 289 V HA 0.164 4.285 4.120 0.001 0.000 0.300 289 V C 0.311 176.325 176.094 -0.132 0.000 1.044 289 V CA 0.378 62.621 62.300 -0.096 0.000 1.095 289 V CB 0.953 32.767 31.823 -0.015 0.000 0.952 289 V HN 0.614 nan 8.190 nan 0.000 0.485 290 R N 4.245 124.536 120.500 -0.349 0.000 2.198 290 R HA 0.490 4.831 4.340 0.001 0.000 0.339 290 R C -1.301 174.884 176.300 -0.192 0.000 1.020 290 R CA -0.638 55.272 56.100 -0.316 0.000 0.864 290 R CB 0.555 30.485 30.300 -0.618 0.000 1.105 290 R HN 0.496 nan 8.270 nan 0.000 0.463 291 L N 5.448 126.659 121.223 -0.019 0.000 2.529 291 L HA 0.332 4.672 4.340 0.001 0.000 0.258 291 L C -1.401 175.520 176.870 0.086 0.000 1.032 291 L CA -0.060 54.801 54.840 0.034 0.000 0.899 291 L CB 1.056 43.108 42.059 -0.011 0.000 1.174 291 L HN 0.773 nan 8.230 nan 0.000 0.458 292 E N 2.315 122.579 120.200 0.107 0.000 2.454 292 E HA 0.570 4.920 4.350 0.001 0.000 0.279 292 E C -1.328 175.316 176.600 0.074 0.000 1.029 292 E CA -1.251 55.205 56.400 0.095 0.000 0.831 292 E CB 1.773 31.531 29.700 0.096 0.000 1.405 292 E HN 0.342 nan 8.360 nan 0.000 0.463 293 R N 0.612 121.134 120.500 0.036 0.000 2.407 293 R HA 0.342 4.682 4.340 0.001 0.000 0.303 293 R C -1.072 175.220 176.300 -0.013 0.000 0.981 293 R CA -0.333 55.758 56.100 -0.015 0.000 0.905 293 R CB 1.387 31.672 30.300 -0.025 0.000 1.099 293 R HN 0.685 nan 8.270 nan 0.000 0.459 294 E N 3.218 123.380 120.200 -0.064 0.000 2.275 294 E HA 0.172 4.522 4.350 0.001 0.000 0.270 294 E C -1.532 174.998 176.600 -0.117 0.000 0.882 294 E CA -0.831 55.535 56.400 -0.056 0.000 0.758 294 E CB 1.543 31.247 29.700 0.006 0.000 1.195 294 E HN 0.500 nan 8.360 nan 0.000 0.419 295 Q N 3.420 123.158 119.800 -0.103 0.000 2.390 295 Q HA 0.406 4.747 4.340 0.001 0.000 0.249 295 Q C -0.776 175.118 176.000 -0.177 0.000 0.996 295 Q CA 0.095 55.815 55.803 -0.138 0.000 0.899 295 Q CB 1.241 29.912 28.738 -0.112 0.000 1.216 295 Q HN 0.435 nan 8.270 nan 0.000 0.465 296 L N 3.410 124.479 121.223 -0.257 0.000 2.313 296 L HA 0.597 4.937 4.340 0.001 0.000 0.283 296 L C -0.020 176.469 176.870 -0.636 0.000 1.013 296 L CA -0.589 54.022 54.840 -0.381 0.000 0.816 296 L CB 1.215 43.068 42.059 -0.343 0.000 1.236 296 L HN 0.494 nan 8.230 nan 0.000 0.419 297 R N 3.008 123.104 120.500 -0.673 0.000 2.832 297 R HA 0.609 4.950 4.340 0.001 0.000 0.271 297 R C -1.313 174.514 176.300 -0.788 0.000 0.996 297 R CA -0.682 55.029 56.100 -0.650 0.000 0.977 297 R CB 1.954 32.088 30.300 -0.276 0.000 1.168 297 R HN 0.334 nan 8.270 nan 0.000 0.482 298 F N 0.145 120.099 119.950 0.007 0.000 2.541 298 F HA 0.308 4.836 4.527 0.001 0.000 0.368 298 F C 0.414 176.219 175.800 0.008 0.000 1.530 298 F CA -0.770 57.238 58.000 0.013 0.000 1.102 298 F CB 1.264 40.276 39.000 0.020 0.000 1.382 298 F HN 0.859 nan 8.300 nan 0.000 0.541 299 G N 0.880 109.743 108.800 0.104 0.000 3.265 299 G HA2 0.007 3.967 3.960 0.001 0.000 0.488 299 G HA3 0.007 3.967 3.960 0.001 0.000 0.488 299 G C 0.719 175.656 174.900 0.062 0.000 0.742 299 G CA 0.440 45.581 45.100 0.068 0.000 0.841 299 G HN 1.266 nan 8.290 nan 0.000 0.457 300 S N 0.432 116.150 115.700 0.029 0.000 2.884 300 S HA -0.319 4.151 4.470 0.001 0.000 0.274 300 S C 2.213 176.831 174.600 0.030 0.000 1.308 300 S CA 2.759 60.973 58.200 0.023 0.000 1.340 300 S CB -1.283 61.934 63.200 0.027 0.000 1.657 300 S HN 2.018 nan 8.310 nan 0.000 0.699 301 S N 1.205 116.935 115.700 0.050 0.000 2.288 301 S HA 0.236 4.707 4.470 0.001 0.000 0.198 301 S C 0.719 175.312 174.600 -0.011 0.000 1.021 301 S CA 0.701 58.944 58.200 0.072 0.000 0.973 301 S CB -0.437 62.895 63.200 0.220 0.000 0.946 301 S HN 1.247 nan 8.310 nan 0.000 0.470 302 N N 1.644 120.280 118.700 -0.107 0.000 2.663 302 N HA -0.140 4.600 4.740 0.001 0.000 0.263 302 N C -1.143 174.289 175.510 -0.131 0.000 1.109 302 N CA 0.636 53.594 53.050 -0.154 0.000 0.701 302 N CB -1.579 36.849 38.487 -0.098 0.000 0.879 302 N HN 0.281 nan 8.380 nan 0.000 0.550 303 T N 1.494 115.943 114.554 -0.175 0.000 2.913 303 T HA 0.314 4.664 4.350 0.001 0.000 0.287 303 T C 0.209 174.828 174.700 -0.134 0.000 1.008 303 T CA -0.296 61.750 62.100 -0.090 0.000 1.067 303 T CB 1.196 70.080 68.868 0.027 0.000 0.996 303 T HN 0.347 nan 8.240 nan 0.000 0.513 304 E N 1.265 121.404 120.200 -0.101 0.000 2.175 304 E HA 0.546 4.896 4.350 0.001 0.000 0.278 304 E C -1.380 175.135 176.600 -0.142 0.000 0.969 304 E CA -0.401 55.926 56.400 -0.122 0.000 0.796 304 E CB 1.030 30.668 29.700 -0.104 0.000 1.104 304 E HN 0.268 nan 8.360 nan 0.000 0.395 305 V N 5.876 125.663 119.914 -0.211 0.000 2.588 305 V HA 0.489 4.610 4.120 0.001 0.000 0.304 305 V C -0.540 175.361 176.094 -0.322 0.000 1.042 305 V CA -0.642 61.466 62.300 -0.321 0.000 0.877 305 V CB 1.671 33.156 31.823 -0.563 0.000 0.996 305 V HN 0.653 nan 8.190 nan 0.000 0.425 306 I N 4.877 125.275 120.570 -0.285 0.000 2.447 306 I HA 0.480 4.651 4.170 0.001 0.000 0.287 306 I C -0.589 175.414 176.117 -0.190 0.000 1.023 306 I CA -0.644 60.544 61.300 -0.187 0.000 1.083 306 I CB 1.592 39.570 38.000 -0.037 0.000 1.245 306 I HN 0.567 nan 8.210 nan 0.000 0.434 307 H N 4.998 124.121 119.070 0.089 0.000 2.483 307 H HA 0.405 4.962 4.556 0.001 0.000 0.338 307 H C -0.470 174.931 175.328 0.122 0.000 1.152 307 H CA -0.533 55.624 56.048 0.182 0.000 1.264 307 H CB 1.871 31.768 29.762 0.225 0.000 1.510 307 H HN 0.426 nan 8.280 nan 0.000 0.530 308 N N 1.912 120.820 118.700 0.348 0.000 3.111 308 N HA 0.021 4.761 4.740 0.001 0.000 0.200 308 N C -1.838 173.921 175.510 0.415 0.000 1.464 308 N CA -0.318 52.868 53.050 0.227 0.000 0.758 308 N CB -0.037 38.551 38.487 0.170 0.000 1.548 308 N HN 0.588 nan 8.380 nan 0.000 0.595 309 Y N -1.496 118.905 120.300 0.168 0.000 2.728 309 Y HA 0.731 5.281 4.550 0.001 0.000 0.330 309 Y C 0.741 176.593 175.900 -0.079 0.000 1.234 309 Y CA -0.687 57.521 58.100 0.181 0.000 1.070 309 Y CB 0.605 39.172 38.460 0.179 0.000 1.300 309 Y HN 0.189 nan 8.280 nan 0.000 0.467 310 G N 1.132 110.050 108.800 0.195 0.000 2.291 310 G HA2 -0.248 3.712 3.960 0.001 0.000 0.271 310 G HA3 -0.248 3.712 3.960 0.001 0.000 0.271 310 G C -0.720 174.083 174.900 -0.162 0.000 1.099 310 G CA 0.319 45.420 45.100 0.002 0.000 0.919 310 G HN 1.051 nan 8.290 nan 0.000 0.496 311 H N -0.149 118.869 119.070 -0.086 0.000 2.568 311 H HA 0.456 5.012 4.556 0.001 0.000 0.302 311 H C 2.081 176.931 175.328 -0.796 0.000 1.065 311 H CA 0.690 56.547 56.048 -0.317 0.000 1.140 311 H CB 0.140 29.804 29.762 -0.162 0.000 1.474 311 H HN 1.030 nan 8.280 nan 0.000 0.545 312 G N 0.984 109.584 108.800 -0.333 0.000 2.672 312 G HA2 -0.393 3.567 3.960 0.001 0.000 0.356 312 G HA3 -0.393 3.567 3.960 0.001 0.000 0.356 312 G C 1.396 176.151 174.900 -0.242 0.000 1.312 312 G CA 0.475 45.454 45.100 -0.202 0.000 0.980 312 G HN 0.603 nan 8.290 nan 0.000 0.540 313 G N -0.781 108.013 108.800 -0.010 0.000 3.591 313 G HA2 0.496 4.457 3.960 0.001 0.000 0.282 313 G HA3 0.496 4.457 3.960 0.001 0.000 0.282 313 G C 0.310 175.200 174.900 -0.016 0.000 1.238 313 G CA 0.941 46.096 45.100 0.092 0.000 0.993 313 G HN 1.254 nan 8.290 nan 0.000 0.542 314 Y N -3.449 116.799 120.300 -0.087 0.000 2.712 314 Y HA 0.439 4.990 4.550 0.001 0.000 0.250 314 Y C 1.459 177.302 175.900 -0.095 0.000 1.101 314 Y CA -1.262 56.719 58.100 -0.198 0.000 1.118 314 Y CB -0.141 38.100 38.460 -0.365 0.000 1.203 314 Y HN -0.055 nan 8.280 nan 0.000 0.587 315 G N 1.635 110.371 108.800 -0.108 0.000 2.446 315 G HA2 -0.208 3.753 3.960 0.001 0.000 0.217 315 G HA3 -0.208 3.753 3.960 0.001 0.000 0.217 315 G C 1.356 176.262 174.900 0.010 0.000 1.168 315 G CA 1.383 46.439 45.100 -0.074 0.000 0.771 315 G HN 0.460 nan 8.290 nan 0.000 0.551 316 L N 0.397 121.612 121.223 -0.012 0.000 2.141 316 L HA -0.045 4.295 4.340 0.001 0.000 0.209 316 L C 3.080 180.062 176.870 0.186 0.000 1.094 316 L CA 1.313 56.173 54.840 0.034 0.000 0.763 316 L CB -0.494 41.527 42.059 -0.064 0.000 0.908 316 L HN 0.174 nan 8.230 nan 0.000 0.437 317 T N -0.568 113.981 114.554 -0.009 0.000 2.951 317 T HA -0.078 4.273 4.350 0.001 0.000 0.268 317 T C 1.692 176.434 174.700 0.069 0.000 1.073 317 T CA 1.112 63.060 62.100 -0.253 0.000 1.134 317 T CB 0.167 68.587 68.868 -0.747 0.000 0.884 317 T HN 0.262 nan 8.240 nan 0.000 0.479 318 I N 0.706 121.394 120.570 0.196 0.000 4.227 318 I HA 0.074 4.244 4.170 0.001 0.000 0.334 318 I C 2.325 178.567 176.117 0.208 0.000 1.341 318 I CA -0.085 61.381 61.300 0.277 0.000 1.123 318 I CB 0.074 38.306 38.000 0.388 0.000 1.097 318 I HN 0.332 nan 8.210 nan 0.000 0.399 319 H N 0.722 119.874 119.070 0.137 0.000 2.325 319 H HA -0.342 4.214 4.556 0.001 0.000 0.293 319 H C 1.884 177.292 175.328 0.133 0.000 1.106 319 H CA 2.229 58.324 56.048 0.078 0.000 1.247 319 H CB -1.177 28.660 29.762 0.125 0.000 1.359 319 H HN 0.610 nan 8.280 nan 0.000 0.488 320 W N 2.835 123.652 121.300 -0.804 0.000 2.381 320 W HA -0.071 4.589 4.660 0.001 0.000 0.301 320 W C 2.607 178.967 176.519 -0.265 0.000 1.205 320 W CA 1.656 58.687 57.345 -0.524 0.000 1.285 320 W CB -0.442 28.664 29.460 -0.590 0.000 1.133 320 W HN 0.389 nan 8.180 nan 0.000 0.521 321 G N 0.371 109.142 108.800 -0.048 0.000 2.421 321 G HA2 -0.313 3.647 3.960 0.001 0.000 0.216 321 G HA3 -0.313 3.647 3.960 0.001 0.000 0.216 321 G C 1.509 176.078 174.900 -0.552 0.000 1.171 321 G CA 1.448 46.489 45.100 -0.098 0.000 0.775 321 G HN 0.324 nan 8.290 nan 0.000 0.543 322 C N 0.939 119.882 119.300 -0.596 0.000 2.413 322 C HA 0.134 4.594 4.460 0.001 0.000 0.276 322 C C 3.541 178.228 174.990 -0.505 0.000 1.248 322 C CA 0.837 59.394 59.018 -0.767 0.000 1.742 322 C CB -1.006 26.529 27.740 -0.342 0.000 2.017 322 C HN 0.577 nan 8.230 nan 0.000 0.481 323 A N 0.194 122.760 122.820 -0.424 0.000 1.877 323 A HA -0.102 4.219 4.320 0.001 0.000 0.216 323 A C 1.930 179.228 177.584 -0.476 0.000 1.186 323 A CA 1.494 53.275 52.037 -0.426 0.000 0.620 323 A CB -0.575 18.106 19.000 -0.532 0.000 0.822 323 A HN 0.436 nan 8.150 nan 0.000 0.443 324 L N -0.259 120.607 121.223 -0.594 0.000 2.079 324 L HA -0.147 4.193 4.340 0.001 0.000 0.210 324 L C 2.376 179.118 176.870 -0.213 0.000 1.081 324 L CA 2.206 56.795 54.840 -0.418 0.000 0.752 324 L CB -0.990 40.855 42.059 -0.355 0.000 0.896 324 L HN 0.507 nan 8.230 nan 0.000 0.433 325 E N -0.552 119.502 120.200 -0.243 0.000 2.031 325 E HA -0.152 4.198 4.350 0.001 0.000 0.193 325 E C 2.296 178.855 176.600 -0.069 0.000 0.994 325 E CA 1.321 57.648 56.400 -0.122 0.000 0.800 325 E CB -0.304 29.252 29.700 -0.239 0.000 0.752 325 E HN 0.177 nan 8.360 nan 0.000 0.447 326 V N 1.009 120.851 119.914 -0.119 0.000 2.282 326 V HA -0.338 3.782 4.120 0.001 0.000 0.249 326 V C 2.377 178.499 176.094 0.047 0.000 1.057 326 V CA 2.080 64.356 62.300 -0.040 0.000 1.032 326 V CB -1.072 30.706 31.823 -0.074 0.000 0.645 326 V HN 0.462 nan 8.190 nan 0.000 0.447 327 A N -0.307 122.525 122.820 0.019 0.000 1.940 327 A HA -0.300 4.020 4.320 0.001 0.000 0.219 327 A C 2.219 179.976 177.584 0.289 0.000 1.176 327 A CA 2.399 54.547 52.037 0.185 0.000 0.631 327 A CB -0.516 18.519 19.000 0.058 0.000 0.814 327 A HN 0.483 nan 8.150 nan 0.000 0.446 328 K N -0.053 120.431 120.400 0.141 0.000 2.097 328 K HA 0.036 4.357 4.320 0.001 0.000 0.205 328 K C 1.679 178.351 176.600 0.120 0.000 1.050 328 K CA 1.275 57.645 56.287 0.138 0.000 0.938 328 K CB -0.446 32.105 32.500 0.085 0.000 0.718 328 K HN 0.494 nan 8.250 nan 0.000 0.442 329 L N -0.639 120.644 121.223 0.099 0.000 2.240 329 L HA -0.027 4.313 4.340 0.001 0.000 0.211 329 L C 2.012 178.907 176.870 0.042 0.000 1.106 329 L CA 0.561 55.436 54.840 0.059 0.000 0.793 329 L CB -0.339 41.749 42.059 0.049 0.000 0.927 329 L HN 0.135 nan 8.230 nan 0.000 0.446 330 F N 1.001 120.916 119.950 -0.059 0.000 2.325 330 F HA -0.030 4.498 4.527 0.001 0.000 0.299 330 F C 2.142 177.783 175.800 -0.265 0.000 1.090 330 F CA 1.162 59.069 58.000 -0.155 0.000 1.392 330 F CB -0.268 38.641 39.000 -0.152 0.000 1.053 330 F HN -0.046 nan 8.300 nan 0.000 0.521 331 G N 0.077 108.829 108.800 -0.079 0.000 2.422 331 G HA2 -0.185 3.776 3.960 0.001 0.000 0.218 331 G HA3 -0.185 3.776 3.960 0.001 0.000 0.218 331 G C 1.661 176.464 174.900 -0.162 0.000 1.140 331 G CA 0.306 45.336 45.100 -0.118 0.000 0.775 331 G HN 0.142 nan 8.290 nan 0.000 0.545 332 K N 0.486 120.819 120.400 -0.113 0.000 2.486 332 K HA 0.143 4.464 4.320 0.001 0.000 0.194 332 K C 2.284 178.783 176.600 -0.170 0.000 1.033 332 K CA 0.135 56.359 56.287 -0.105 0.000 1.004 332 K CB 0.177 32.646 32.500 -0.051 0.000 0.798 332 K HN 0.315 nan 8.250 nan 0.000 0.495 333 V N 0.762 120.505 119.914 -0.285 0.000 2.379 333 V HA -0.158 3.962 4.120 0.001 0.000 0.243 333 V C 2.084 177.976 176.094 -0.337 0.000 1.035 333 V CA 0.897 63.005 62.300 -0.320 0.000 1.035 333 V CB -0.288 31.268 31.823 -0.445 0.000 0.673 333 V HN 0.055 nan 8.190 nan 0.000 0.457 334 L N 0.124 121.074 121.223 -0.456 0.000 2.042 334 L HA -0.165 4.175 4.340 0.001 0.000 0.210 334 L C 2.464 179.212 176.870 -0.203 0.000 1.076 334 L CA 1.837 56.464 54.840 -0.354 0.000 0.749 334 L CB -0.995 40.822 42.059 -0.404 0.000 0.893 334 L HN 0.343 nan 8.230 nan 0.000 0.432 335 E N 0.142 120.240 120.200 -0.170 0.000 2.077 335 E HA -0.213 4.137 4.350 0.001 0.000 0.193 335 E C 2.125 178.668 176.600 -0.094 0.000 0.989 335 E CA 1.334 57.674 56.400 -0.101 0.000 0.800 335 E CB -0.072 29.584 29.700 -0.073 0.000 0.746 335 E HN 0.488 nan 8.360 nan 0.000 0.452 336 E N -0.508 119.626 120.200 -0.110 0.000 2.268 336 E HA -0.100 4.250 4.350 0.001 0.000 0.195 336 E C 1.482 178.027 176.600 -0.092 0.000 0.995 336 E CA 0.541 56.885 56.400 -0.093 0.000 0.836 336 E CB 0.052 29.692 29.700 -0.099 0.000 0.763 336 E HN 0.123 nan 8.360 nan 0.000 0.491 337 R N 0.406 120.839 120.500 -0.111 0.000 2.393 337 R HA 0.140 4.480 4.340 0.001 0.000 0.244 337 R C -0.160 176.092 176.300 -0.080 0.000 0.920 337 R CA -0.074 55.967 56.100 -0.098 0.000 1.076 337 R CB 0.276 30.503 30.300 -0.121 0.000 1.119 337 R HN 0.068 nan 8.270 nan 0.000 0.524 338 N N 0.925 119.581 118.700 -0.074 0.000 2.746 338 N HA -0.166 4.574 4.740 0.001 0.000 0.250 338 N C -0.824 174.653 175.510 -0.056 0.000 1.055 338 N CA 0.410 53.426 53.050 -0.056 0.000 0.699 338 N CB -0.664 37.797 38.487 -0.044 0.000 0.919 338 N HN 0.096 nan 8.380 nan 0.000 0.548 339 L N 0.698 121.878 121.223 -0.071 0.000 3.034 339 L HA 0.482 4.822 4.340 0.001 0.000 0.245 339 L C 0.331 177.178 176.870 -0.039 0.000 1.295 339 L CA 0.428 55.230 54.840 -0.064 0.000 1.068 339 L CB 0.046 42.047 42.059 -0.097 0.000 1.426 339 L HN 0.267 nan 8.230 nan 0.000 0.531 340 L N 0.000 121.208 121.223 -0.025 0.000 2.949 340 L HA 0.000 4.340 4.340 0.001 0.000 0.249 340 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 340 L CB 0.000 42.063 42.059 0.007 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502