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 1vzw_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKLELLPAVD VRDGQAVRXX XXXXXXETSY GSPLEAALAW QRSGAEWLHL DATA SEQUENCE VDLDAAFGTG DNRALIAEVA QAMDIKVELS GGIRDDDTLA AALATGCTRV DATA SEQUENCE NLGTAALETP EWVAKVIAEH GDKIAVGLDV RGTTLRGRGW TRDGGDLYET DATA SEQUENCE LDRLNKEGCA RYVVTDIXXX XXXXGPNLEL LKNVCAATDR PVVASGGVSS DATA SEQUENCE LDDLRAIAGL VPAGVEGAIV GKALYAKAFT LEEALEATS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.009 0.000 1.055 2 S CA 0.000 58.208 58.200 0.013 0.000 1.107 2 S CB 0.000 63.213 63.200 0.022 0.000 0.593 3 K N 0.617 121.023 120.400 0.010 0.000 2.168 3 K HA 0.571 4.891 4.320 0.000 0.000 0.258 3 K C -0.155 176.447 176.600 0.004 0.000 1.010 3 K CA -0.742 55.547 56.287 0.002 0.000 0.929 3 K CB 0.476 32.976 32.500 0.000 0.000 0.998 3 K HN 0.445 nan 8.250 nan 0.000 0.479 4 L N 2.123 123.340 121.223 -0.010 0.000 2.559 4 L HA -0.016 4.324 4.340 0.000 0.000 0.274 4 L C -0.354 176.512 176.870 -0.006 0.000 1.205 4 L CA 0.894 55.724 54.840 -0.018 0.000 0.907 4 L CB -0.044 41.993 42.059 -0.037 0.000 1.153 4 L HN 0.634 nan 8.230 nan 0.000 0.490 5 E N 5.378 125.577 120.200 -0.001 0.000 2.354 5 E HA 0.292 4.642 4.350 0.000 0.000 0.269 5 E C -0.895 175.690 176.600 -0.025 0.000 1.036 5 E CA -0.276 56.143 56.400 0.031 0.000 0.876 5 E CB 0.849 30.582 29.700 0.055 0.000 1.009 5 E HN 0.538 nan 8.360 nan 0.000 0.416 6 L N 3.922 125.156 121.223 0.018 0.000 2.307 6 L HA 0.355 4.695 4.340 0.000 0.000 0.284 6 L C -0.731 176.140 176.870 0.001 0.000 1.023 6 L CA -0.814 54.009 54.840 -0.028 0.000 0.810 6 L CB 0.835 42.874 42.059 -0.033 0.000 1.231 6 L HN 0.375 nan 8.230 nan 0.000 0.423 7 L N 5.502 126.676 121.223 -0.082 0.000 2.445 7 L HA 0.360 4.700 4.340 0.000 0.000 0.252 7 L C -2.197 174.629 176.870 -0.073 0.000 1.105 7 L CA -1.315 53.501 54.840 -0.039 0.000 0.943 7 L CB 0.964 42.913 42.059 -0.183 0.000 1.277 7 L HN 0.318 nan 8.230 nan 0.000 0.465 8 P HA 0.129 nan 4.420 nan 0.000 0.267 8 P C -0.413 176.823 177.300 -0.106 0.000 1.205 8 P CA 0.028 62.907 63.100 -0.369 0.000 0.765 8 P CB 1.173 32.348 31.700 -0.875 0.000 0.828 9 A N 3.516 126.332 122.820 -0.006 0.000 2.295 9 A HA 0.572 4.892 4.320 0.000 0.000 0.318 9 A C -0.521 177.326 177.584 0.439 0.000 1.134 9 A CA -0.583 51.606 52.037 0.254 0.000 0.827 9 A CB 0.870 20.029 19.000 0.265 0.000 1.136 9 A HN 0.356 nan 8.150 nan 0.000 0.493 10 V N 3.037 123.174 119.914 0.372 0.000 2.409 10 V HA 0.294 4.415 4.120 0.000 0.000 0.290 10 V C -1.219 174.969 176.094 0.157 0.000 1.017 10 V CA -0.740 61.763 62.300 0.338 0.000 0.841 10 V CB 1.506 33.506 31.823 0.294 0.000 1.003 10 V HN 0.873 nan 8.190 nan 0.000 0.426 11 D N 4.067 124.524 120.400 0.095 0.000 2.329 11 D HA 0.420 5.060 4.640 0.000 0.000 0.232 11 D C -0.429 175.866 176.300 -0.008 0.000 1.088 11 D CA -0.132 53.887 54.000 0.032 0.000 0.835 11 D CB 2.519 43.345 40.800 0.043 0.000 1.078 11 D HN 0.252 nan 8.370 nan 0.000 0.495 12 V N 3.180 123.077 119.914 -0.028 0.000 2.370 12 V HA 0.437 4.558 4.120 0.000 0.000 0.279 12 V C 0.259 176.327 176.094 -0.043 0.000 1.029 12 V CA -0.593 61.690 62.300 -0.028 0.000 0.870 12 V CB 1.378 33.187 31.823 -0.024 0.000 0.984 12 V HN 0.344 nan 8.190 nan 0.000 0.451 13 R N 3.065 123.553 120.500 -0.021 0.000 2.575 13 R HA 0.463 4.803 4.340 0.000 0.000 0.293 13 R C -0.259 176.040 176.300 -0.001 0.000 0.983 13 R CA -0.411 55.685 56.100 -0.007 0.000 0.887 13 R CB 0.976 31.291 30.300 0.026 0.000 1.184 13 R HN 0.737 nan 8.270 nan 0.000 0.445 14 D N 3.215 123.616 120.400 0.002 0.000 2.686 14 D HA -0.180 4.461 4.640 0.000 0.000 0.235 14 D C 0.633 176.930 176.300 -0.006 0.000 1.160 14 D CA 2.306 56.306 54.000 0.000 0.000 0.645 14 D CB -0.944 39.858 40.800 0.004 0.000 1.039 14 D HN 0.985 nan 8.370 nan 0.000 0.423 15 G N -0.451 108.344 108.800 -0.008 0.000 2.168 15 G HA2 -0.339 3.621 3.960 0.000 0.000 0.263 15 G HA3 -0.339 3.621 3.960 0.000 0.000 0.263 15 G C 0.177 175.073 174.900 -0.008 0.000 0.977 15 G CA 0.718 45.813 45.100 -0.008 0.000 0.659 15 G HN 0.638 nan 8.290 nan 0.000 0.533 16 Q N -0.631 119.163 119.800 -0.010 0.000 2.394 16 Q HA 0.714 5.054 4.340 0.000 0.000 0.273 16 Q C 0.048 176.043 176.000 -0.009 0.000 1.089 16 Q CA -0.376 55.420 55.803 -0.011 0.000 0.812 16 Q CB 2.114 30.838 28.738 -0.022 0.000 1.353 16 Q HN 0.771 nan 8.270 nan 0.000 0.438 17 A N 1.574 124.393 122.820 -0.001 0.000 2.451 17 A HA 0.487 4.807 4.320 0.000 0.000 0.266 17 A C 0.027 177.602 177.584 -0.014 0.000 1.119 17 A CA -0.215 51.809 52.037 -0.023 0.000 0.786 17 A CB -0.247 18.743 19.000 -0.017 0.000 1.061 17 A HN 0.524 nan 8.150 nan 0.000 0.503 18 V N 0.927 120.820 119.914 -0.035 0.000 3.141 18 V HA 0.760 4.880 4.120 0.000 0.000 0.312 18 V C 0.145 176.272 176.094 0.056 0.000 1.157 18 V CA -1.195 61.122 62.300 0.029 0.000 1.041 18 V CB 1.381 33.210 31.823 0.009 0.000 1.071 18 V HN 1.091 nan 8.190 nan 0.000 0.441 29 T N 1.744 116.243 114.554 -0.092 0.000 2.870 29 T HA 0.364 4.714 4.350 0.000 0.000 0.300 29 T C -0.213 174.236 174.700 -0.418 0.000 0.989 29 T CA 0.168 62.111 62.100 -0.261 0.000 1.139 29 T CB 1.342 70.025 68.868 -0.309 0.000 0.920 29 T HN 0.194 nan 8.240 nan 0.000 0.537 30 S N 1.982 117.426 115.700 -0.427 0.000 2.525 30 S HA 0.353 4.823 4.470 0.000 0.000 0.278 30 S C -0.326 173.922 174.600 -0.588 0.000 1.234 30 S CA -0.678 57.294 58.200 -0.380 0.000 1.058 30 S CB 0.208 63.296 63.200 -0.186 0.000 0.983 30 S HN 0.654 nan 8.310 nan 0.000 0.495 31 Y N 3.826 124.077 120.300 -0.082 0.000 2.607 31 Y HA 0.373 4.923 4.550 0.000 0.000 0.266 31 Y C 1.571 177.449 175.900 -0.038 0.000 1.178 31 Y CA 0.195 58.265 58.100 -0.049 0.000 1.226 31 Y CB 0.016 38.429 38.460 -0.079 0.000 1.144 31 Y HN 1.066 nan 8.280 nan 0.000 0.528 32 G N 0.295 109.108 108.800 0.021 0.000 2.509 32 G HA2 -0.315 3.645 3.960 0.000 0.000 0.259 32 G HA3 -0.315 3.645 3.960 0.000 0.000 0.259 32 G C -0.004 174.906 174.900 0.016 0.000 1.169 32 G CA -0.191 44.915 45.100 0.010 0.000 0.953 32 G HN 0.393 nan 8.290 nan 0.000 0.563 33 S N 1.950 117.656 115.700 0.010 0.000 2.498 33 S HA 0.458 4.928 4.470 0.000 0.000 0.281 33 S C -0.326 174.279 174.600 0.010 0.000 1.265 33 S CA 0.038 58.240 58.200 0.003 0.000 1.071 33 S CB 1.056 64.252 63.200 -0.006 0.000 0.894 33 S HN 0.387 nan 8.310 nan 0.000 0.491 34 P HA -0.122 nan 4.420 nan 0.000 0.215 34 P C 1.692 179.004 177.300 0.019 0.000 1.153 34 P CA 0.404 63.521 63.100 0.028 0.000 0.853 34 P CB 0.032 31.747 31.700 0.025 0.000 0.788 35 L N 0.296 121.522 121.223 0.006 0.000 2.017 35 L HA -0.155 4.185 4.340 0.000 0.000 0.208 35 L C 1.862 178.717 176.870 -0.025 0.000 1.073 35 L CA 2.251 57.090 54.840 -0.002 0.000 0.745 35 L CB -1.238 40.819 42.059 -0.002 0.000 0.894 35 L HN -0.016 nan 8.230 nan 0.000 0.432 36 E N 0.375 120.553 120.200 -0.036 0.000 2.110 36 E HA -0.165 4.186 4.350 0.000 0.000 0.193 36 E C 2.184 178.701 176.600 -0.138 0.000 0.988 36 E CA 1.346 57.705 56.400 -0.067 0.000 0.804 36 E CB -0.251 29.418 29.700 -0.053 0.000 0.745 36 E HN 0.603 nan 8.360 nan 0.000 0.458 37 A N 1.537 124.277 122.820 -0.134 0.000 1.902 37 A HA -0.068 4.252 4.320 0.000 0.000 0.217 37 A C 2.441 179.761 177.584 -0.440 0.000 1.181 37 A CA 2.060 53.922 52.037 -0.291 0.000 0.623 37 A CB -0.591 18.387 19.000 -0.038 0.000 0.818 37 A HN 0.270 nan 8.150 nan 0.000 0.443 38 A N -0.260 122.485 122.820 -0.124 0.000 1.877 38 A HA -0.045 4.275 4.320 0.000 0.000 0.216 38 A C 2.163 179.739 177.584 -0.013 0.000 1.186 38 A CA 1.498 53.546 52.037 0.018 0.000 0.620 38 A CB -0.638 18.413 19.000 0.086 0.000 0.822 38 A HN 0.466 nan 8.150 nan 0.000 0.443 39 L N -0.845 120.345 121.223 -0.054 0.000 2.131 39 L HA -0.195 4.145 4.340 0.000 0.000 0.210 39 L C 3.058 179.890 176.870 -0.063 0.000 1.092 39 L CA 0.912 55.731 54.840 -0.035 0.000 0.759 39 L CB -0.487 41.550 42.059 -0.038 0.000 0.903 39 L HN 0.467 nan 8.230 nan 0.000 0.435 40 A N -0.366 122.342 122.820 -0.187 0.000 1.898 40 A HA -0.212 4.108 4.320 0.000 0.000 0.216 40 A C 1.961 179.493 177.584 -0.086 0.000 1.181 40 A CA 1.272 53.173 52.037 -0.227 0.000 0.620 40 A CB -0.889 17.841 19.000 -0.450 0.000 0.819 40 A HN 0.524 nan 8.150 nan 0.000 0.442 41 W N -0.433 120.869 121.300 0.004 0.000 2.358 41 W HA -0.182 4.477 4.660 -0.000 0.000 0.303 41 W C 2.629 179.157 176.519 0.015 0.000 1.208 41 W CA 0.965 58.311 57.345 0.002 0.000 1.274 41 W CB -0.241 29.226 29.460 0.011 0.000 1.138 41 W HN 0.459 nan 8.180 nan 0.000 0.515 42 Q N 0.993 120.933 119.800 0.233 0.000 2.096 42 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 42 Q C 2.323 178.380 176.000 0.095 0.000 0.982 42 Q CA 1.563 57.448 55.803 0.136 0.000 0.850 42 Q CB -0.240 28.549 28.738 0.085 0.000 0.901 42 Q HN 0.246 nan 8.270 nan 0.000 0.422 43 R N -0.532 120.011 120.500 0.072 0.000 2.120 43 R HA -0.024 4.316 4.340 0.000 0.000 0.234 43 R C 1.877 178.217 176.300 0.067 0.000 1.123 43 R CA 1.315 57.445 56.100 0.049 0.000 0.975 43 R CB 0.077 30.389 30.300 0.021 0.000 0.866 43 R HN 0.138 nan 8.270 nan 0.000 0.446 44 S N -1.042 114.723 115.700 0.109 0.000 2.593 44 S HA 0.120 4.590 4.470 0.000 0.000 0.217 44 S C 0.903 175.566 174.600 0.106 0.000 0.966 44 S CA 0.672 58.945 58.200 0.121 0.000 0.914 44 S CB 1.068 64.384 63.200 0.193 0.000 0.776 44 S HN 0.660 nan 8.310 nan 0.000 0.523 45 G N 1.016 109.873 108.800 0.095 0.000 2.154 45 G HA2 -0.102 3.859 3.960 0.000 0.000 0.186 45 G HA3 -0.102 3.859 3.960 0.000 0.000 0.186 45 G C 0.142 175.086 174.900 0.073 0.000 1.000 45 G CA -0.331 44.810 45.100 0.068 0.000 0.664 45 G HN 0.762 nan 8.290 nan 0.000 0.513 46 A N 0.025 122.909 122.820 0.107 0.000 2.540 46 A HA 0.567 4.887 4.320 0.000 0.000 0.239 46 A C 1.048 178.682 177.584 0.082 0.000 1.061 46 A CA 1.278 53.380 52.037 0.109 0.000 0.758 46 A CB 0.213 19.312 19.000 0.165 0.000 0.991 46 A HN 0.509 nan 8.150 nan 0.000 0.502 47 E N 0.512 120.766 120.200 0.090 0.000 2.415 47 E HA 0.068 4.418 4.350 0.000 0.000 0.197 47 E C -0.804 175.748 176.600 -0.080 0.000 1.007 47 E CA 0.330 56.737 56.400 0.012 0.000 0.890 47 E CB 0.359 30.090 29.700 0.051 0.000 0.891 47 E HN 0.778 nan 8.360 nan 0.000 0.496 48 W N 0.357 121.674 121.300 0.028 0.000 3.033 48 W HA 0.477 5.137 4.660 0.000 0.000 0.336 48 W C -1.266 175.289 176.519 0.061 0.000 1.173 48 W CA -0.902 56.466 57.345 0.039 0.000 1.185 48 W CB 1.479 30.956 29.460 0.029 0.000 1.425 48 W HN -0.178 nan 8.180 nan 0.000 0.536 49 L N 2.457 123.925 121.223 0.408 0.000 2.356 49 L HA 0.462 4.802 4.340 0.000 0.000 0.277 49 L C -1.182 175.893 176.870 0.342 0.000 0.996 49 L CA -0.643 54.388 54.840 0.318 0.000 0.822 49 L CB 1.206 43.411 42.059 0.244 0.000 1.256 49 L HN 0.479 nan 8.230 nan 0.000 0.413 50 H N 4.684 123.855 119.070 0.169 0.000 2.661 50 H HA 0.566 5.122 4.556 -0.000 0.000 0.290 50 H C -1.484 173.912 175.328 0.113 0.000 1.082 50 H CA -0.410 55.703 56.048 0.107 0.000 1.234 50 H CB 0.977 30.753 29.762 0.025 0.000 1.387 50 H HN 0.618 nan 8.280 nan 0.000 0.476 51 L N 6.755 127.869 121.223 -0.182 0.000 2.280 51 L HA 0.442 4.782 4.340 0.000 0.000 0.287 51 L C -1.342 175.405 176.870 -0.206 0.000 1.023 51 L CA -0.620 54.162 54.840 -0.097 0.000 0.819 51 L CB 1.087 43.139 42.059 -0.011 0.000 1.212 51 L HN 0.472 nan 8.230 nan 0.000 0.420 52 V N 4.005 123.839 119.914 -0.133 0.000 2.448 52 V HA 0.355 4.475 4.120 0.000 0.000 0.295 52 V C -0.523 175.511 176.094 -0.100 0.000 1.025 52 V CA -0.787 61.433 62.300 -0.132 0.000 0.859 52 V CB 1.665 33.442 31.823 -0.076 0.000 0.988 52 V HN 0.632 nan 8.190 nan 0.000 0.431 53 D N 4.058 124.391 120.400 -0.112 0.000 2.453 53 D HA 0.267 4.908 4.640 0.000 0.000 0.223 53 D C 0.998 177.176 176.300 -0.203 0.000 1.183 53 D CA 0.004 53.933 54.000 -0.118 0.000 0.933 53 D CB 1.001 41.750 40.800 -0.086 0.000 1.038 53 D HN 0.474 nan 8.370 nan 0.000 0.513 54 L N 2.270 123.336 121.223 -0.262 0.000 2.141 54 L HA -0.117 4.223 4.340 0.000 0.000 0.209 54 L C 1.747 178.310 176.870 -0.511 0.000 1.094 54 L CA 0.740 55.249 54.840 -0.552 0.000 0.763 54 L CB -0.044 41.737 42.059 -0.463 0.000 0.908 54 L HN 0.320 nan 8.230 nan 0.000 0.437 55 D N 0.379 120.659 120.400 -0.199 0.000 2.117 55 D HA -0.157 4.483 4.640 0.000 0.000 0.197 55 D C 2.199 178.464 176.300 -0.059 0.000 0.987 55 D CA 1.584 55.544 54.000 -0.068 0.000 0.829 55 D CB 0.164 40.952 40.800 -0.021 0.000 0.961 55 D HN 0.335 nan 8.370 nan 0.000 0.460 56 A N 1.155 123.922 122.820 -0.089 0.000 1.929 56 A HA 0.041 4.361 4.320 0.000 0.000 0.216 56 A C 2.318 179.868 177.584 -0.055 0.000 1.176 56 A CA 1.731 53.735 52.037 -0.055 0.000 0.628 56 A CB -0.455 18.513 19.000 -0.054 0.000 0.816 56 A HN 0.224 nan 8.150 nan 0.000 0.444 57 A N -1.221 121.509 122.820 -0.150 0.000 1.972 57 A HA 0.062 4.382 4.320 0.000 0.000 0.219 57 A C 1.548 179.180 177.584 0.080 0.000 1.169 57 A CA 1.384 53.344 52.037 -0.128 0.000 0.635 57 A CB -0.517 18.290 19.000 -0.323 0.000 0.810 57 A HN 0.451 nan 8.150 nan 0.000 0.446 58 F N -1.019 118.942 119.950 0.018 0.000 2.695 58 F HA 0.363 4.891 4.527 0.000 0.000 0.303 58 F C 1.822 177.631 175.800 0.016 0.000 1.091 58 F CA -0.397 57.614 58.000 0.017 0.000 1.300 58 F CB -0.653 38.356 39.000 0.014 0.000 1.071 58 F HN 0.337 nan 8.300 nan 0.000 0.578 59 G N 0.935 109.835 108.800 0.166 0.000 2.160 59 G HA2 -0.301 3.659 3.960 0.000 0.000 0.251 59 G HA3 -0.301 3.659 3.960 0.000 0.000 0.251 59 G C 0.665 175.617 174.900 0.087 0.000 1.008 59 G CA 0.715 45.876 45.100 0.101 0.000 0.724 59 G HN 0.440 nan 8.290 nan 0.000 0.514 60 T N -2.454 112.160 114.554 0.100 0.000 3.275 60 T HA 0.644 4.995 4.350 0.000 0.000 0.265 60 T C 1.412 176.139 174.700 0.044 0.000 0.978 60 T CA 0.913 63.058 62.100 0.075 0.000 0.923 60 T CB 0.828 69.757 68.868 0.102 0.000 1.126 60 T HN 2.271 nan 8.240 nan 0.000 0.538 61 G N 1.604 110.421 108.800 0.028 0.000 2.408 61 G HA2 0.240 4.200 3.960 0.000 0.000 0.204 61 G HA3 0.240 4.200 3.960 0.000 0.000 0.204 61 G C -1.427 173.472 174.900 -0.002 0.000 1.186 61 G CA 0.062 45.168 45.100 0.011 0.000 1.139 61 G HN 1.098 nan 8.290 nan 0.000 0.563 62 D N -1.782 118.613 120.400 -0.009 0.000 2.671 62 D HA 0.544 5.184 4.640 0.000 0.000 0.273 62 D C -0.704 175.584 176.300 -0.019 0.000 1.264 62 D CA -0.647 53.341 54.000 -0.019 0.000 0.788 62 D CB 0.567 41.356 40.800 -0.018 0.000 1.324 62 D HN 0.399 nan 8.370 nan 0.000 0.424 63 N N -0.001 118.685 118.700 -0.025 0.000 2.571 63 N HA 0.127 4.867 4.740 0.000 0.000 0.298 63 N C 0.515 176.014 175.510 -0.018 0.000 1.671 63 N CA -0.170 52.868 53.050 -0.020 0.000 0.900 63 N CB 1.073 39.546 38.487 -0.023 0.000 1.365 63 N HN 0.420 nan 8.380 nan 0.000 0.493 64 R N 1.139 121.630 120.500 -0.016 0.000 2.073 64 R HA -0.026 4.314 4.340 0.000 0.000 0.234 64 R C 1.922 178.217 176.300 -0.009 0.000 1.134 64 R CA 1.780 57.872 56.100 -0.013 0.000 0.952 64 R CB 0.074 30.367 30.300 -0.011 0.000 0.850 64 R HN 0.194 nan 8.270 nan 0.000 0.433 65 A N 0.958 123.773 122.820 -0.007 0.000 1.898 65 A HA -0.126 4.195 4.320 0.000 0.000 0.216 65 A C 2.022 179.604 177.584 -0.004 0.000 1.181 65 A CA 1.049 53.083 52.037 -0.004 0.000 0.620 65 A CB -0.550 18.448 19.000 -0.004 0.000 0.819 65 A HN 0.381 nan 8.150 nan 0.000 0.442 66 L N -0.087 121.133 121.223 -0.005 0.000 2.046 66 L HA -0.069 4.272 4.340 0.000 0.000 0.208 66 L C 2.198 179.067 176.870 -0.001 0.000 1.077 66 L CA 1.644 56.483 54.840 -0.003 0.000 0.747 66 L CB -0.406 41.650 42.059 -0.005 0.000 0.896 66 L HN 0.422 nan 8.230 nan 0.000 0.432 67 I N -0.675 119.893 120.570 -0.004 0.000 2.286 67 I HA -0.286 3.885 4.170 0.000 0.000 0.248 67 I C 2.528 178.645 176.117 0.001 0.000 1.115 67 I CA 1.085 62.384 61.300 -0.003 0.000 1.392 67 I CB -0.494 37.499 38.000 -0.012 0.000 1.065 67 I HN 0.354 nan 8.210 nan 0.000 0.418 68 A N 0.200 123.020 122.820 -0.001 0.000 1.902 68 A HA -0.280 4.040 4.320 0.000 0.000 0.217 68 A C 2.298 179.884 177.584 0.003 0.000 1.181 68 A CA 1.964 54.002 52.037 0.001 0.000 0.623 68 A CB -0.649 18.351 19.000 -0.000 0.000 0.818 68 A HN 0.492 nan 8.150 nan 0.000 0.443 69 E N -0.211 119.990 120.200 0.003 0.000 2.085 69 E HA -0.154 4.196 4.350 0.000 0.000 0.194 69 E C 1.867 178.471 176.600 0.006 0.000 0.994 69 E CA 1.580 57.982 56.400 0.003 0.000 0.801 69 E CB -0.142 29.559 29.700 0.001 0.000 0.743 69 E HN 0.336 nan 8.360 nan 0.000 0.453 70 V N 1.127 121.047 119.914 0.010 0.000 2.295 70 V HA -0.254 3.866 4.120 0.000 0.000 0.246 70 V C 2.462 178.569 176.094 0.022 0.000 1.049 70 V CA 1.800 64.110 62.300 0.018 0.000 1.024 70 V CB -0.801 31.037 31.823 0.026 0.000 0.648 70 V HN 0.448 nan 8.190 nan 0.000 0.447 71 A N -0.871 121.960 122.820 0.019 0.000 1.933 71 A HA -0.276 4.044 4.320 0.000 0.000 0.218 71 A C 2.254 179.845 177.584 0.012 0.000 1.175 71 A CA 1.882 53.931 52.037 0.020 0.000 0.628 71 A CB -0.551 18.459 19.000 0.016 0.000 0.814 71 A HN 0.503 nan 8.150 nan 0.000 0.444 72 Q N -0.271 119.534 119.800 0.007 0.000 2.170 72 Q HA -0.123 4.218 4.340 0.000 0.000 0.203 72 Q C 2.121 178.123 176.000 0.002 0.000 0.976 72 Q CA 1.589 57.394 55.803 0.003 0.000 0.858 72 Q CB -0.350 28.389 28.738 0.002 0.000 0.907 72 Q HN 0.597 nan 8.270 nan 0.000 0.433 73 A N 0.145 122.968 122.820 0.006 0.000 2.066 73 A HA -0.003 4.317 4.320 0.000 0.000 0.218 73 A C 1.099 178.687 177.584 0.006 0.000 1.157 73 A CA 0.350 52.390 52.037 0.005 0.000 0.670 73 A CB -0.112 18.892 19.000 0.006 0.000 0.804 73 A HN 0.244 nan 8.150 nan 0.000 0.453 74 M N 0.793 120.399 119.600 0.010 0.000 2.235 74 M HA 0.174 4.654 4.480 0.000 0.000 0.351 74 M C -0.293 176.003 176.300 -0.006 0.000 1.178 74 M CA -0.045 55.261 55.300 0.011 0.000 1.143 74 M CB 0.478 33.091 32.600 0.021 0.000 1.530 74 M HN 0.156 nan 8.290 nan 0.000 0.461 75 D N 1.721 122.114 120.400 -0.011 0.000 2.369 75 D HA 0.233 4.873 4.640 0.000 0.000 0.211 75 D C 0.615 176.883 176.300 -0.052 0.000 1.077 75 D CA 0.290 54.274 54.000 -0.028 0.000 0.842 75 D CB 0.679 41.466 40.800 -0.021 0.000 0.947 75 D HN 0.592 nan 8.370 nan 0.000 0.509 76 I N -2.360 118.178 120.570 -0.055 0.000 3.204 76 I HA 0.390 4.560 4.170 0.000 0.000 0.313 76 I C 0.022 176.033 176.117 -0.176 0.000 1.082 76 I CA -1.106 60.128 61.300 -0.109 0.000 1.033 76 I CB 1.224 39.188 38.000 -0.061 0.000 1.304 76 I HN -0.466 nan 8.210 nan 0.000 0.536 77 K N 1.396 121.573 120.400 -0.372 0.000 2.326 77 K HA 0.456 4.776 4.320 0.000 0.000 0.275 77 K C -1.030 175.423 176.600 -0.245 0.000 1.018 77 K CA -0.338 55.600 56.287 -0.583 0.000 0.962 77 K CB 1.343 32.943 32.500 -1.501 0.000 0.953 77 K HN 0.371 nan 8.250 nan 0.000 0.475 78 V N 2.413 122.302 119.914 -0.041 0.000 2.604 78 V HA 0.225 4.345 4.120 0.000 0.000 0.305 78 V C -0.553 175.754 176.094 0.356 0.000 1.043 78 V CA -0.768 61.645 62.300 0.189 0.000 0.888 78 V CB 1.689 33.566 31.823 0.090 0.000 0.995 78 V HN 0.772 nan 8.190 nan 0.000 0.429 79 E N 4.300 124.737 120.200 0.395 0.000 2.165 79 E HA 0.629 4.980 4.350 0.000 0.000 0.266 79 E C -1.609 175.012 176.600 0.034 0.000 0.889 79 E CA -0.557 56.000 56.400 0.261 0.000 0.756 79 E CB 1.437 31.278 29.700 0.235 0.000 1.131 79 E HN 0.607 nan 8.360 nan 0.000 0.411 80 L N 2.876 124.099 121.223 0.000 0.000 2.325 80 L HA 0.580 4.920 4.340 0.000 0.000 0.278 80 L C -0.131 176.682 176.870 -0.095 0.000 1.023 80 L CA -0.735 54.059 54.840 -0.076 0.000 0.811 80 L CB 1.946 43.991 42.059 -0.024 0.000 1.249 80 L HN 0.440 nan 8.230 nan 0.000 0.431 81 S N 0.966 116.577 115.700 -0.148 0.000 2.541 81 S HA 0.885 5.355 4.470 0.000 0.000 0.271 81 S C -0.745 173.811 174.600 -0.074 0.000 1.133 81 S CA 0.037 58.189 58.200 -0.080 0.000 0.876 81 S CB 2.032 65.199 63.200 -0.054 0.000 1.105 81 S HN 1.019 nan 8.310 nan 0.000 0.470 82 G N 1.225 110.002 108.800 -0.038 0.000 3.084 82 G HA2 0.460 4.420 3.960 0.000 0.000 0.543 82 G HA3 0.460 4.420 3.960 0.000 0.000 0.543 82 G C 0.723 175.599 174.900 -0.040 0.000 1.239 82 G CA 0.251 45.314 45.100 -0.061 0.000 1.190 82 G HN 2.044 nan 8.290 nan 0.000 0.549 83 G N 0.304 109.091 108.800 -0.021 0.000 2.160 83 G HA2 -0.209 3.751 3.960 0.000 0.000 0.251 83 G HA3 -0.209 3.751 3.960 0.000 0.000 0.251 83 G C 0.486 175.379 174.900 -0.011 0.000 1.008 83 G CA 0.528 45.619 45.100 -0.016 0.000 0.724 83 G HN 1.583 nan 8.290 nan 0.000 0.514 84 I N 0.183 120.767 120.570 0.024 0.000 2.269 84 I HA 0.362 4.532 4.170 0.000 0.000 0.293 84 I C 1.332 177.497 176.117 0.080 0.000 1.106 84 I CA -0.212 61.127 61.300 0.065 0.000 1.248 84 I CB 0.605 38.671 38.000 0.109 0.000 1.444 84 I HN 0.124 nan 8.210 nan 0.000 0.497 85 R N 3.242 123.663 120.500 -0.133 0.000 2.539 85 R HA 0.162 4.502 4.340 0.000 0.000 0.342 85 R C -0.782 174.841 176.300 -1.129 0.000 0.941 85 R CA -0.226 55.609 56.100 -0.441 0.000 1.146 85 R CB 0.542 30.700 30.300 -0.236 0.000 1.541 85 R HN 0.698 nan 8.270 nan 0.000 0.525 86 D N -2.115 117.708 120.400 -0.962 0.000 2.713 86 D HA 0.052 4.692 4.640 0.000 0.000 0.306 86 D C -0.148 176.098 176.300 -0.091 0.000 1.299 86 D CA -0.621 52.829 54.000 -0.916 0.000 0.823 86 D CB 0.193 40.681 40.800 -0.519 0.000 1.353 86 D HN -0.348 nan 8.370 nan 0.000 0.447 87 D N -0.353 120.111 120.400 0.107 0.000 2.117 87 D HA -0.103 4.537 4.640 0.000 0.000 0.197 87 D C 0.994 177.385 176.300 0.151 0.000 0.987 87 D CA 1.273 55.445 54.000 0.287 0.000 0.829 87 D CB 0.007 40.946 40.800 0.233 0.000 0.961 87 D HN 0.387 nan 8.370 nan 0.000 0.460 88 D N -0.424 120.013 120.400 0.061 0.000 2.149 88 D HA -0.083 4.557 4.640 0.000 0.000 0.201 88 D C 2.226 178.544 176.300 0.031 0.000 0.972 88 D CA 1.548 55.571 54.000 0.037 0.000 0.835 88 D CB -0.405 40.400 40.800 0.009 0.000 0.966 88 D HN 0.327 nan 8.370 nan 0.000 0.476 89 T N -0.324 114.240 114.554 0.016 0.000 2.821 89 T HA -0.112 4.238 4.350 0.000 0.000 0.267 89 T C 2.054 176.783 174.700 0.050 0.000 1.046 89 T CA 0.494 62.603 62.100 0.015 0.000 1.139 89 T CB -0.435 68.424 68.868 -0.015 0.000 0.871 89 T HN 0.029 nan 8.240 nan 0.000 0.454 90 L N 1.792 123.082 121.223 0.111 0.000 2.056 90 L HA 0.310 4.650 4.340 0.000 0.000 0.207 90 L C 2.834 179.719 176.870 0.024 0.000 1.078 90 L CA 1.667 56.571 54.840 0.107 0.000 0.749 90 L CB -1.227 40.968 42.059 0.228 0.000 0.901 90 L HN 0.325 nan 8.230 nan 0.000 0.433 91 A N -0.250 122.598 122.820 0.046 0.000 1.883 91 A HA -0.157 4.163 4.320 0.000 0.000 0.217 91 A C 2.470 180.060 177.584 0.010 0.000 1.186 91 A CA 2.033 54.085 52.037 0.024 0.000 0.624 91 A CB -1.275 17.756 19.000 0.051 0.000 0.822 91 A HN 0.584 nan 8.150 nan 0.000 0.444 92 A N -0.226 122.603 122.820 0.014 0.000 1.902 92 A HA 0.139 4.460 4.320 0.000 0.000 0.217 92 A C 2.530 180.115 177.584 0.001 0.000 1.181 92 A CA 2.252 54.293 52.037 0.007 0.000 0.623 92 A CB -1.080 17.923 19.000 0.006 0.000 0.818 92 A HN 1.104 nan 8.150 nan 0.000 0.443 93 A N -0.249 122.571 122.820 -0.000 0.000 1.877 93 A HA -0.059 4.261 4.320 0.000 0.000 0.216 93 A C 2.159 179.735 177.584 -0.014 0.000 1.186 93 A CA 1.547 53.581 52.037 -0.005 0.000 0.620 93 A CB -0.635 18.366 19.000 0.001 0.000 0.822 93 A HN 0.477 nan 8.150 nan 0.000 0.443 94 L N -0.870 120.333 121.223 -0.034 0.000 2.141 94 L HA -0.143 4.197 4.340 0.000 0.000 0.209 94 L C 2.899 179.759 176.870 -0.017 0.000 1.094 94 L CA 0.833 55.645 54.840 -0.046 0.000 0.763 94 L CB -0.468 41.524 42.059 -0.111 0.000 0.908 94 L HN 0.439 nan 8.230 nan 0.000 0.437 95 A N 0.028 122.843 122.820 -0.008 0.000 2.172 95 A HA -0.147 4.173 4.320 0.000 0.000 0.216 95 A C 2.302 179.887 177.584 0.002 0.000 1.154 95 A CA 1.585 53.623 52.037 0.002 0.000 0.701 95 A CB -0.798 18.206 19.000 0.006 0.000 0.789 95 A HN 0.527 nan 8.150 nan 0.000 0.465 96 T N -3.583 110.971 114.554 0.000 0.000 3.051 96 T HA 0.233 4.583 4.350 0.000 0.000 0.269 96 T C 1.542 176.243 174.700 0.002 0.000 1.127 96 T CA 1.199 63.300 62.100 0.002 0.000 1.107 96 T CB -0.616 68.255 68.868 0.004 0.000 0.898 96 T HN 1.673 nan 8.240 nan 0.000 0.517 97 G N 1.069 109.870 108.800 0.001 0.000 2.153 97 G HA2 -0.322 3.638 3.960 0.000 0.000 0.252 97 G HA3 -0.322 3.638 3.960 0.000 0.000 0.252 97 G C 0.486 175.386 174.900 0.000 0.000 0.994 97 G CA 0.130 45.230 45.100 -0.001 0.000 0.698 97 G HN 1.417 nan 8.290 nan 0.000 0.521 98 C N -0.821 118.485 119.300 0.011 0.000 2.702 98 C HA 0.625 5.085 4.460 0.000 0.000 0.411 98 C C 2.079 177.093 174.990 0.039 0.000 1.286 98 C CA 0.630 59.667 59.018 0.031 0.000 1.979 98 C CB 0.194 27.963 27.740 0.048 0.000 2.728 98 C HN 0.475 nan 8.230 nan 0.000 0.652 99 T N 1.359 115.952 114.554 0.066 0.000 2.857 99 T HA 0.015 4.365 4.350 0.000 0.000 0.266 99 T C 0.807 175.599 174.700 0.153 0.000 1.048 99 T CA 1.717 63.868 62.100 0.085 0.000 1.139 99 T CB -0.279 68.611 68.868 0.035 0.000 0.874 99 T HN 0.961 nan 8.240 nan 0.000 0.455 100 R N -0.177 120.438 120.500 0.192 0.000 2.728 100 R HA 0.613 4.953 4.340 0.000 0.000 0.274 100 R C -1.704 174.650 176.300 0.091 0.000 1.030 100 R CA -1.037 55.138 56.100 0.125 0.000 0.876 100 R CB 1.270 31.650 30.300 0.134 0.000 1.259 100 R HN 0.064 nan 8.270 nan 0.000 0.468 101 V N -1.581 118.359 119.914 0.042 0.000 3.019 101 V HA 0.628 4.748 4.120 0.000 0.000 0.317 101 V C -0.794 175.318 176.094 0.031 0.000 1.094 101 V CA -1.064 61.253 62.300 0.030 0.000 1.000 101 V CB 2.031 33.863 31.823 0.014 0.000 1.060 101 V HN 0.877 nan 8.190 nan 0.000 0.443 102 N N 2.234 120.959 118.700 0.042 0.000 2.392 102 N HA 0.642 5.382 4.740 0.000 0.000 0.283 102 N C -1.260 174.294 175.510 0.073 0.000 1.003 102 N CA -0.683 52.401 53.050 0.057 0.000 0.892 102 N CB 1.921 40.464 38.487 0.093 0.000 1.193 102 N HN 0.618 nan 8.380 nan 0.000 0.487 103 L N 1.483 122.756 121.223 0.083 0.000 2.282 103 L HA 0.501 4.841 4.340 0.000 0.000 0.288 103 L C 1.128 178.070 176.870 0.119 0.000 1.033 103 L CA -0.357 54.562 54.840 0.131 0.000 0.807 103 L CB 1.456 43.611 42.059 0.160 0.000 1.209 103 L HN 0.727 nan 8.230 nan 0.000 0.423 104 G N 0.688 109.560 108.800 0.119 0.000 2.463 104 G HA2 -0.009 3.951 3.960 0.000 0.000 0.211 104 G HA3 -0.009 3.951 3.960 0.000 0.000 0.211 104 G C 1.028 175.994 174.900 0.110 0.000 1.881 104 G CA 0.462 45.624 45.100 0.104 0.000 0.722 104 G HN 0.483 nan 8.290 nan 0.000 0.709 105 T N 2.231 116.846 114.554 0.102 0.000 2.721 105 T HA -0.127 4.223 4.350 0.000 0.000 0.268 105 T C 2.628 177.396 174.700 0.113 0.000 1.038 105 T CA 1.960 64.119 62.100 0.098 0.000 1.145 105 T CB -0.419 68.501 68.868 0.087 0.000 0.858 105 T HN 0.406 nan 8.240 nan 0.000 0.459 106 A N 1.162 124.067 122.820 0.142 0.000 1.972 106 A HA 0.169 4.489 4.320 0.000 0.000 0.219 106 A C 2.624 180.342 177.584 0.223 0.000 1.169 106 A CA 1.726 53.881 52.037 0.197 0.000 0.635 106 A CB -0.934 18.273 19.000 0.345 0.000 0.810 106 A HN 0.526 nan 8.150 nan 0.000 0.446 107 A N -0.228 122.703 122.820 0.185 0.000 1.972 107 A HA 0.004 4.324 4.320 0.000 0.000 0.219 107 A C 2.119 179.776 177.584 0.123 0.000 1.169 107 A CA 1.442 53.568 52.037 0.149 0.000 0.635 107 A CB -0.466 18.609 19.000 0.124 0.000 0.810 107 A HN 0.491 nan 8.150 nan 0.000 0.446 108 L N -1.310 119.979 121.223 0.111 0.000 2.095 108 L HA -0.080 4.260 4.340 0.000 0.000 0.204 108 L C 2.458 179.391 176.870 0.105 0.000 1.080 108 L CA 1.382 56.279 54.840 0.095 0.000 0.759 108 L CB -0.569 41.539 42.059 0.083 0.000 0.914 108 L HN 0.423 nan 8.230 nan 0.000 0.439 109 E N -0.378 119.890 120.200 0.114 0.000 2.166 109 E HA -0.028 4.322 4.350 0.000 0.000 0.192 109 E C 0.396 177.058 176.600 0.102 0.000 0.967 109 E CA 1.080 57.545 56.400 0.108 0.000 0.840 109 E CB 0.370 30.128 29.700 0.097 0.000 0.795 109 E HN 0.399 nan 8.360 nan 0.000 0.470 110 T N -0.702 113.932 114.554 0.133 0.000 3.410 110 T HA 0.209 4.559 4.350 0.000 0.000 0.328 110 T C -2.365 172.462 174.700 0.211 0.000 1.567 110 T CA -1.662 60.536 62.100 0.162 0.000 1.626 110 T CB 1.109 70.079 68.868 0.171 0.000 0.939 110 T HN -0.167 nan 8.240 nan 0.000 0.656 111 P HA -0.096 nan 4.420 nan 0.000 0.218 111 P C 1.047 178.417 177.300 0.117 0.000 1.148 111 P CA 1.184 64.359 63.100 0.126 0.000 0.822 111 P CB 0.378 32.133 31.700 0.092 0.000 0.784 112 E N -1.235 119.041 120.200 0.128 0.000 2.106 112 E HA -0.158 4.192 4.350 0.000 0.000 0.192 112 E C 1.813 178.494 176.600 0.135 0.000 0.984 112 E CA 0.901 57.366 56.400 0.108 0.000 0.806 112 E CB -0.898 28.863 29.700 0.101 0.000 0.750 112 E HN 0.304 nan 8.360 nan 0.000 0.458 113 W N 0.615 121.933 121.300 0.030 0.000 2.381 113 W HA -0.161 4.500 4.660 0.002 0.000 0.301 113 W C 1.825 178.367 176.519 0.040 0.000 1.205 113 W CA 1.130 58.495 57.345 0.033 0.000 1.285 113 W CB -0.342 29.137 29.460 0.031 0.000 1.133 113 W HN -0.149 nan 8.180 nan 0.000 0.521 114 V N 1.590 121.500 119.914 -0.007 0.000 2.332 114 V HA -0.324 3.796 4.120 0.000 0.000 0.248 114 V C 2.547 178.521 176.094 -0.199 0.000 1.055 114 V CA 2.288 64.470 62.300 -0.195 0.000 1.038 114 V CB -1.795 30.046 31.823 0.030 0.000 0.651 114 V HN 0.331 nan 8.190 nan 0.000 0.450 115 A N -0.233 122.535 122.820 -0.087 0.000 1.908 115 A HA -0.293 4.027 4.320 0.000 0.000 0.218 115 A C 2.363 179.876 177.584 -0.118 0.000 1.181 115 A CA 2.308 54.303 52.037 -0.071 0.000 0.627 115 A CB -0.527 18.461 19.000 -0.020 0.000 0.818 115 A HN 0.541 nan 8.150 nan 0.000 0.445 116 K N 0.059 120.369 120.400 -0.149 0.000 2.026 116 K HA -0.137 4.183 4.320 0.000 0.000 0.208 116 K C 1.905 178.370 176.600 -0.224 0.000 1.048 116 K CA 2.052 58.244 56.287 -0.157 0.000 0.929 116 K CB -0.363 32.062 32.500 -0.125 0.000 0.713 116 K HN 0.462 nan 8.250 nan 0.000 0.439 117 V N -1.223 118.458 119.914 -0.389 0.000 2.719 117 V HA -0.100 4.020 4.120 0.000 0.000 0.252 117 V C 2.116 178.121 176.094 -0.148 0.000 1.065 117 V CA 1.058 63.179 62.300 -0.299 0.000 1.086 117 V CB -0.548 30.924 31.823 -0.586 0.000 0.700 117 V HN 0.222 nan 8.190 nan 0.000 0.467 118 I N 1.582 122.048 120.570 -0.174 0.000 2.163 118 I HA -0.216 3.954 4.170 0.000 0.000 0.243 118 I C 2.968 179.031 176.117 -0.090 0.000 1.085 118 I CA 1.919 63.157 61.300 -0.104 0.000 1.347 118 I CB -0.652 37.291 38.000 -0.096 0.000 1.044 118 I HN 0.392 nan 8.210 nan 0.000 0.408 119 A N 0.169 122.926 122.820 -0.105 0.000 1.972 119 A HA -0.207 4.113 4.320 0.000 0.000 0.219 119 A C 2.184 179.687 177.584 -0.135 0.000 1.169 119 A CA 1.659 53.638 52.037 -0.097 0.000 0.635 119 A CB -0.481 18.468 19.000 -0.084 0.000 0.810 119 A HN 0.475 nan 8.150 nan 0.000 0.446 120 E N -1.719 118.358 120.200 -0.204 0.000 2.170 120 E HA -0.067 4.283 4.350 0.000 0.000 0.191 120 E C 1.285 177.568 176.600 -0.527 0.000 0.981 120 E CA 0.919 57.088 56.400 -0.385 0.000 0.830 120 E CB -0.021 29.365 29.700 -0.523 0.000 0.775 120 E HN 0.727 nan 8.360 nan 0.000 0.470 121 H N -1.385 117.642 119.070 -0.072 0.000 3.241 121 H HA 0.218 4.774 4.556 0.000 0.000 0.260 121 H C 1.230 176.528 175.328 -0.049 0.000 1.084 121 H CA 0.609 56.624 56.048 -0.056 0.000 1.203 121 H CB 1.174 30.898 29.762 -0.063 0.000 1.524 121 H HN 0.214 nan 8.280 nan 0.000 0.521 122 G N 2.598 111.409 108.800 0.017 0.000 2.583 122 G HA2 -0.375 3.585 3.960 0.000 0.000 0.292 122 G HA3 -0.375 3.585 3.960 0.000 0.000 0.292 122 G C 0.735 175.636 174.900 0.000 0.000 1.203 122 G CA 0.691 45.789 45.100 -0.004 0.000 0.987 122 G HN 0.482 nan 8.290 nan 0.000 0.554 123 D N 0.956 121.359 120.400 0.004 0.000 2.324 123 D HA 0.089 4.729 4.640 0.000 0.000 0.235 123 D C 1.636 177.952 176.300 0.027 0.000 1.095 123 D CA 0.667 54.668 54.000 0.001 0.000 0.871 123 D CB -0.005 40.798 40.800 0.005 0.000 0.906 123 D HN 0.470 nan 8.370 nan 0.000 0.522 124 K N 0.049 120.473 120.400 0.040 0.000 2.442 124 K HA 0.030 4.350 4.320 0.000 0.000 0.198 124 K C 0.519 177.123 176.600 0.007 0.000 1.042 124 K CA 0.298 56.606 56.287 0.036 0.000 0.958 124 K CB 0.559 33.081 32.500 0.036 0.000 0.766 124 K HN 0.302 nan 8.250 nan 0.000 0.474 125 I N 1.046 121.610 120.570 -0.009 0.000 2.354 125 I HA 0.278 4.448 4.170 0.000 0.000 0.292 125 I C -0.058 176.023 176.117 -0.060 0.000 0.989 125 I CA -1.027 60.250 61.300 -0.039 0.000 1.188 125 I CB 1.223 39.185 38.000 -0.064 0.000 1.342 125 I HN -0.182 nan 8.210 nan 0.000 0.457 126 A N 6.408 129.197 122.820 -0.051 0.000 2.374 126 A HA 0.811 5.131 4.320 0.000 0.000 0.317 126 A C -0.873 176.686 177.584 -0.042 0.000 1.094 126 A CA -0.546 51.440 52.037 -0.084 0.000 0.765 126 A CB 1.706 20.663 19.000 -0.072 0.000 1.268 126 A HN 0.391 nan 8.150 nan 0.000 0.438 127 V N 1.454 121.341 119.914 -0.045 0.000 2.398 127 V HA 0.592 4.713 4.120 0.000 0.000 0.286 127 V C 0.896 177.058 176.094 0.114 0.000 1.026 127 V CA -0.186 62.148 62.300 0.058 0.000 0.868 127 V CB 1.506 33.394 31.823 0.109 0.000 0.982 127 V HN 1.136 nan 8.190 nan 0.000 0.443 128 G N 5.106 113.963 108.800 0.096 0.000 2.339 128 G HA2 0.596 4.556 3.960 0.000 0.000 0.287 128 G HA3 0.596 4.556 3.960 0.000 0.000 0.287 128 G C -0.781 174.167 174.900 0.081 0.000 1.163 128 G CA -0.394 44.756 45.100 0.084 0.000 0.872 128 G HN 0.611 nan 8.290 nan 0.000 0.464 129 L N 2.918 124.176 121.223 0.058 0.000 2.342 129 L HA 0.316 4.656 4.340 0.000 0.000 0.276 129 L C -1.022 175.849 176.870 0.001 0.000 0.997 129 L CA -0.981 53.872 54.840 0.021 0.000 0.838 129 L CB 1.936 43.983 42.059 -0.020 0.000 1.224 129 L HN 0.346 nan 8.230 nan 0.000 0.416 130 D N 3.572 123.976 120.400 0.006 0.000 2.373 130 D HA 0.337 4.977 4.640 0.000 0.000 0.227 130 D C -0.414 175.876 176.300 -0.016 0.000 1.091 130 D CA -0.075 53.926 54.000 0.002 0.000 0.840 130 D CB 2.301 43.114 40.800 0.021 0.000 1.060 130 D HN 0.021 nan 8.370 nan 0.000 0.502 131 V N 2.321 122.217 119.914 -0.030 0.000 2.357 131 V HA 0.337 4.457 4.120 0.000 0.000 0.284 131 V C 0.455 176.529 176.094 -0.034 0.000 1.018 131 V CA -0.868 61.404 62.300 -0.047 0.000 0.841 131 V CB 1.503 33.280 31.823 -0.075 0.000 0.991 131 V HN 0.283 nan 8.190 nan 0.000 0.437 132 R N 3.372 123.855 120.500 -0.029 0.000 2.233 132 R HA 0.599 4.939 4.340 0.000 0.000 0.334 132 R C 1.070 177.356 176.300 -0.023 0.000 1.037 132 R CA 0.609 56.695 56.100 -0.023 0.000 0.920 132 R CB 0.027 30.315 30.300 -0.019 0.000 1.137 132 R HN 1.697 nan 8.270 nan 0.000 0.492 133 G N 2.565 111.352 108.800 -0.022 0.000 2.950 133 G HA2 -0.395 3.565 3.960 0.000 0.000 0.299 133 G HA3 -0.395 3.565 3.960 0.000 0.000 0.299 133 G C 0.724 175.609 174.900 -0.025 0.000 1.310 133 G CA 1.078 46.169 45.100 -0.015 0.000 0.994 133 G HN 1.534 nan 8.290 nan 0.000 0.575 134 T N -1.514 113.029 114.554 -0.019 0.000 3.393 134 T HA 0.588 4.938 4.350 0.000 0.000 0.298 134 T C 0.259 174.936 174.700 -0.039 0.000 1.004 134 T CA 1.160 63.238 62.100 -0.037 0.000 0.956 134 T CB 0.122 69.011 68.868 0.036 0.000 1.182 134 T HN 1.806 nan 8.240 nan 0.000 0.497 135 T N 0.018 114.551 114.554 -0.035 0.000 2.916 135 T HA 0.785 5.135 4.350 0.000 0.000 0.292 135 T C -0.389 174.289 174.700 -0.036 0.000 1.055 135 T CA -1.011 61.071 62.100 -0.030 0.000 1.009 135 T CB 1.693 70.552 68.868 -0.014 0.000 1.118 135 T HN 0.241 nan 8.240 nan 0.000 0.497 136 L N 1.325 122.531 121.223 -0.028 0.000 2.375 136 L HA 0.708 5.048 4.340 0.000 0.000 0.268 136 L C 0.677 177.541 176.870 -0.009 0.000 1.058 136 L CA -1.177 53.650 54.840 -0.021 0.000 0.803 136 L CB 1.148 43.198 42.059 -0.015 0.000 1.212 136 L HN 0.536 nan 8.230 nan 0.000 0.451 137 R N 0.465 120.964 120.500 -0.002 0.000 2.725 137 R HA 0.675 5.015 4.340 0.000 0.000 0.277 137 R C -0.702 175.611 176.300 0.021 0.000 0.987 137 R CA -0.749 55.352 56.100 0.002 0.000 0.901 137 R CB 2.299 32.596 30.300 -0.005 0.000 1.207 137 R HN 0.820 nan 8.270 nan 0.000 0.463 138 G N 0.310 109.125 108.800 0.025 0.000 2.569 138 G HA2 0.375 4.335 3.960 0.000 0.000 0.300 138 G HA3 0.375 4.335 3.960 0.000 0.000 0.300 138 G C -0.011 174.922 174.900 0.054 0.000 1.269 138 G CA -0.627 44.502 45.100 0.050 0.000 0.959 138 G HN 0.445 nan 8.290 nan 0.000 0.478 139 R N -0.296 120.256 120.500 0.086 0.000 2.310 139 R HA 0.165 4.505 4.340 0.000 0.000 0.202 139 R C 1.614 177.977 176.300 0.104 0.000 0.933 139 R CA 0.499 56.664 56.100 0.108 0.000 1.054 139 R CB 0.490 30.898 30.300 0.180 0.000 0.985 139 R HN 0.527 nan 8.270 nan 0.000 0.489 140 G N -0.498 108.364 108.800 0.102 0.000 2.582 140 G HA2 -0.081 3.879 3.960 0.000 0.000 0.232 140 G HA3 -0.081 3.879 3.960 0.000 0.000 0.232 140 G C -0.106 174.888 174.900 0.157 0.000 1.458 140 G CA -0.540 44.640 45.100 0.133 0.000 1.062 140 G HN 0.325 nan 8.290 nan 0.000 0.566 141 W N 1.107 122.416 121.300 0.014 0.000 2.407 141 W HA 0.071 4.730 4.660 -0.003 0.000 0.305 141 W C 1.685 178.209 176.519 0.010 0.000 1.196 141 W CA 1.607 58.957 57.345 0.009 0.000 1.311 141 W CB -0.387 29.076 29.460 0.005 0.000 1.135 141 W HN 0.426 nan 8.180 nan 0.000 0.514 142 T N -0.266 114.421 114.554 0.222 0.000 2.769 142 T HA 0.408 4.759 4.350 0.000 0.000 0.293 142 T C 0.949 175.605 174.700 -0.074 0.000 0.931 142 T CA 0.167 62.270 62.100 0.004 0.000 1.139 142 T CB 1.284 70.265 68.868 0.188 0.000 0.881 142 T HN 0.335 nan 8.240 nan 0.000 0.532 143 R N 2.150 122.543 120.500 -0.179 0.000 2.112 143 R HA 0.165 4.505 4.340 0.000 0.000 0.216 143 R C 0.790 177.049 176.300 -0.069 0.000 1.080 143 R CA 0.914 56.941 56.100 -0.122 0.000 0.996 143 R CB -0.792 29.410 30.300 -0.164 0.000 0.902 143 R HN 0.781 nan 8.270 nan 0.000 0.449 144 D N -0.967 119.393 120.400 -0.066 0.000 2.274 144 D HA 0.404 5.044 4.640 0.000 0.000 0.239 144 D C 0.837 177.134 176.300 -0.004 0.000 1.104 144 D CA 0.104 54.085 54.000 -0.032 0.000 0.840 144 D CB 1.434 42.213 40.800 -0.034 0.000 1.100 144 D HN 0.122 nan 8.370 nan 0.000 0.477 145 G N 2.349 111.152 108.800 0.004 0.000 3.277 145 G HA2 0.506 4.466 3.960 0.000 0.000 0.243 145 G HA3 0.506 4.466 3.960 0.000 0.000 0.243 145 G C 0.821 175.731 174.900 0.017 0.000 1.107 145 G CA 0.165 45.277 45.100 0.020 0.000 0.771 145 G HN 0.951 nan 8.290 nan 0.000 0.544 146 G N 0.440 109.246 108.800 0.010 0.000 2.681 146 G HA2 -0.170 3.790 3.960 0.000 0.000 0.220 146 G HA3 -0.170 3.790 3.960 0.000 0.000 0.220 146 G C -0.570 174.333 174.900 0.005 0.000 1.353 146 G CA -0.087 45.021 45.100 0.012 0.000 0.872 146 G HN 0.552 nan 8.290 nan 0.000 0.557 147 D N -0.219 120.191 120.400 0.016 0.000 2.390 147 D HA 0.356 4.996 4.640 0.000 0.000 0.249 147 D C 1.694 177.984 176.300 -0.016 0.000 1.144 147 D CA 0.107 54.120 54.000 0.022 0.000 0.880 147 D CB 1.094 41.933 40.800 0.065 0.000 1.182 147 D HN 0.788 nan 8.370 nan 0.000 0.451 148 L N 5.247 126.415 121.223 -0.091 0.000 2.021 148 L HA -0.237 4.103 4.340 0.000 0.000 0.215 148 L C 1.401 178.129 176.870 -0.237 0.000 1.074 148 L CA 1.852 56.553 54.840 -0.232 0.000 0.760 148 L CB -0.894 40.911 42.059 -0.423 0.000 0.889 148 L HN 0.664 nan 8.230 nan 0.000 0.433 149 Y N -0.203 120.069 120.300 -0.047 0.000 2.314 149 Y HA -0.149 4.401 4.550 0.000 0.000 0.293 149 Y C 2.559 178.437 175.900 -0.037 0.000 1.129 149 Y CA 1.367 59.437 58.100 -0.050 0.000 1.201 149 Y CB -0.260 38.178 38.460 -0.038 0.000 0.999 149 Y HN 0.322 nan 8.280 nan 0.000 0.541 150 E N -0.474 119.797 120.200 0.118 0.000 2.077 150 E HA -0.182 4.168 4.350 0.000 0.000 0.193 150 E C 2.052 178.675 176.600 0.039 0.000 0.989 150 E CA 1.828 58.268 56.400 0.068 0.000 0.800 150 E CB -0.164 29.568 29.700 0.054 0.000 0.746 150 E HN 0.353 nan 8.360 nan 0.000 0.452 151 T N 1.124 115.685 114.554 0.012 0.000 2.812 151 T HA -0.068 4.282 4.350 0.000 0.000 0.264 151 T C 1.916 176.610 174.700 -0.011 0.000 1.042 151 T CA 0.598 62.701 62.100 0.005 0.000 1.140 151 T CB -0.126 68.737 68.868 -0.009 0.000 0.870 151 T HN 0.065 nan 8.240 nan 0.000 0.445 152 L N 0.882 122.056 121.223 -0.082 0.000 2.042 152 L HA -0.159 4.181 4.340 0.000 0.000 0.210 152 L C 2.505 179.368 176.870 -0.012 0.000 1.076 152 L CA 1.546 56.298 54.840 -0.146 0.000 0.749 152 L CB -0.465 41.455 42.059 -0.232 0.000 0.893 152 L HN 0.263 nan 8.230 nan 0.000 0.432 153 D N -0.239 120.178 120.400 0.028 0.000 2.117 153 D HA -0.221 4.419 4.640 0.000 0.000 0.197 153 D C 2.329 178.663 176.300 0.056 0.000 0.987 153 D CA 1.125 55.155 54.000 0.050 0.000 0.829 153 D CB 0.059 40.890 40.800 0.052 0.000 0.961 153 D HN 0.040 nan 8.370 nan 0.000 0.460 154 R N -0.240 120.292 120.500 0.054 0.000 2.070 154 R HA -0.092 4.248 4.340 0.000 0.000 0.233 154 R C 2.431 178.775 176.300 0.073 0.000 1.137 154 R CA 1.160 57.294 56.100 0.056 0.000 0.945 154 R CB -0.350 29.982 30.300 0.052 0.000 0.845 154 R HN 0.270 nan 8.270 nan 0.000 0.430 155 L N 0.844 122.131 121.223 0.106 0.000 2.093 155 L HA -0.169 4.171 4.340 0.000 0.000 0.208 155 L C 2.154 179.125 176.870 0.168 0.000 1.085 155 L CA 0.922 55.855 54.840 0.155 0.000 0.755 155 L CB -0.582 41.647 42.059 0.283 0.000 0.904 155 L HN 0.247 nan 8.230 nan 0.000 0.435 156 N N 0.760 119.577 118.700 0.196 0.000 2.036 156 N HA -0.215 4.525 4.740 0.000 0.000 0.195 156 N C 1.729 177.289 175.510 0.084 0.000 1.037 156 N CA 1.536 54.680 53.050 0.157 0.000 0.855 156 N CB -0.188 38.373 38.487 0.123 0.000 1.033 156 N HN 0.303 nan 8.380 nan 0.000 0.423 157 K N 0.612 121.051 120.400 0.066 0.000 2.366 157 K HA 0.035 4.355 4.320 0.000 0.000 0.198 157 K C 1.252 177.870 176.600 0.030 0.000 1.044 157 K CA 0.492 56.803 56.287 0.042 0.000 0.973 157 K CB 0.129 32.651 32.500 0.036 0.000 0.767 157 K HN 0.314 nan 8.250 nan 0.000 0.475 158 E N -0.342 119.878 120.200 0.033 0.000 2.502 158 E HA 0.008 4.359 4.350 0.000 0.000 0.194 158 E C 0.604 177.202 176.600 -0.002 0.000 1.062 158 E CA 0.278 56.686 56.400 0.013 0.000 0.867 158 E CB 0.424 30.132 29.700 0.014 0.000 0.888 158 E HN 0.435 nan 8.360 nan 0.000 0.510 159 G N 1.412 110.215 108.800 0.005 0.000 2.132 159 G HA2 -0.306 3.654 3.960 0.000 0.000 0.234 159 G HA3 -0.306 3.654 3.960 0.000 0.000 0.234 159 G C 0.327 175.202 174.900 -0.042 0.000 0.989 159 G CA -0.037 45.055 45.100 -0.013 0.000 0.676 159 G HN 0.390 nan 8.290 nan 0.000 0.522 160 C N 1.132 120.403 119.300 -0.049 0.000 2.590 160 C HA 0.495 4.955 4.460 0.000 0.000 0.411 160 C C 2.162 177.018 174.990 -0.224 0.000 1.420 160 C CA 0.866 59.797 59.018 -0.146 0.000 1.643 160 C CB -0.158 27.479 27.740 -0.172 0.000 2.528 160 C HN 1.315 nan 8.230 nan 0.000 0.606 161 A N 5.542 128.232 122.820 -0.218 0.000 2.072 161 A HA 0.249 4.569 4.320 0.000 0.000 0.216 161 A C 1.011 178.451 177.584 -0.241 0.000 1.156 161 A CA 0.728 52.663 52.037 -0.171 0.000 0.701 161 A CB 0.033 18.975 19.000 -0.097 0.000 0.816 161 A HN 0.913 nan 8.150 nan 0.000 0.458 162 R N -2.140 118.102 120.500 -0.431 0.000 2.664 162 R HA 0.460 4.800 4.340 0.000 0.000 0.260 162 R C -2.271 173.677 176.300 -0.586 0.000 1.062 162 R CA -0.578 55.288 56.100 -0.390 0.000 0.902 162 R CB 0.668 30.858 30.300 -0.183 0.000 1.258 162 R HN 0.213 nan 8.270 nan 0.000 0.465 163 Y N 1.466 121.748 120.300 -0.031 0.000 2.446 163 Y HA 0.543 5.093 4.550 -0.000 0.000 0.345 163 Y C -0.347 175.522 175.900 -0.052 0.000 0.984 163 Y CA -1.001 57.078 58.100 -0.034 0.000 1.058 163 Y CB 2.542 40.982 38.460 -0.034 0.000 1.220 163 Y HN 0.145 nan 8.280 nan 0.000 0.455 164 V N 4.158 124.132 119.914 0.101 0.000 2.384 164 V HA 0.428 4.548 4.120 0.000 0.000 0.287 164 V C -0.639 175.471 176.094 0.026 0.000 1.020 164 V CA -0.820 61.491 62.300 0.019 0.000 0.850 164 V CB 1.300 33.114 31.823 -0.014 0.000 0.987 164 V HN 0.528 nan 8.190 nan 0.000 0.436 165 V N 4.201 124.112 119.914 -0.005 0.000 2.384 165 V HA 0.561 4.681 4.120 0.000 0.000 0.287 165 V C 0.150 176.226 176.094 -0.030 0.000 1.020 165 V CA -0.181 62.107 62.300 -0.019 0.000 0.850 165 V CB 2.016 33.820 31.823 -0.033 0.000 0.987 165 V HN 0.939 nan 8.190 nan 0.000 0.436 166 T N 2.989 117.529 114.554 -0.023 0.000 2.824 166 T HA 0.310 4.660 4.350 0.000 0.000 0.282 166 T C -0.789 173.899 174.700 -0.020 0.000 0.993 166 T CA -0.440 61.649 62.100 -0.018 0.000 0.967 166 T CB 1.603 70.470 68.868 -0.002 0.000 0.960 166 T HN 0.726 nan 8.240 nan 0.000 0.441 167 D N 3.076 123.465 120.400 -0.018 0.000 2.339 167 D HA 0.542 5.182 4.640 0.000 0.000 0.241 167 D C 0.475 176.769 176.300 -0.010 0.000 1.183 167 D CA 0.166 54.155 54.000 -0.018 0.000 0.859 167 D CB -0.372 40.417 40.800 -0.017 0.000 1.067 167 D HN 0.629 nan 8.370 nan 0.000 0.484 177 P HA 0.314 nan 4.420 nan 0.000 0.278 177 P C -0.970 176.325 177.300 -0.009 0.000 1.238 177 P CA -0.401 62.695 63.100 -0.007 0.000 0.794 177 P CB 0.849 32.541 31.700 -0.013 0.000 0.955 178 N N 2.578 121.270 118.700 -0.013 0.000 2.663 178 N HA 0.068 4.808 4.740 0.000 0.000 0.250 178 N C 0.925 176.426 175.510 -0.015 0.000 1.129 178 N CA 0.062 53.104 53.050 -0.013 0.000 0.995 178 N CB -0.341 38.137 38.487 -0.015 0.000 1.324 178 N HN 0.351 nan 8.380 nan 0.000 0.512 179 L N 1.273 122.488 121.223 -0.013 0.000 2.131 179 L HA -0.128 4.212 4.340 0.000 0.000 0.210 179 L C 2.178 179.042 176.870 -0.010 0.000 1.092 179 L CA 1.028 55.860 54.840 -0.013 0.000 0.759 179 L CB -0.136 41.916 42.059 -0.012 0.000 0.903 179 L HN 0.562 nan 8.230 nan 0.000 0.435 180 E N 0.670 120.866 120.200 -0.007 0.000 2.072 180 E HA -0.261 4.090 4.350 0.000 0.000 0.191 180 E C 2.237 178.836 176.600 -0.002 0.000 0.985 180 E CA 1.026 57.425 56.400 -0.001 0.000 0.801 180 E CB -0.004 29.697 29.700 0.002 0.000 0.750 180 E HN 0.296 nan 8.360 nan 0.000 0.452 181 L N 1.088 122.303 121.223 -0.013 0.000 2.017 181 L HA -0.160 4.180 4.340 0.000 0.000 0.208 181 L C 2.193 179.042 176.870 -0.035 0.000 1.073 181 L CA 1.566 56.389 54.840 -0.029 0.000 0.745 181 L CB -0.517 41.519 42.059 -0.039 0.000 0.894 181 L HN 0.242 nan 8.230 nan 0.000 0.432 182 L N -0.484 120.722 121.223 -0.029 0.000 2.012 182 L HA -0.268 4.072 4.340 0.000 0.000 0.210 182 L C 2.687 179.546 176.870 -0.018 0.000 1.073 182 L CA 1.885 56.708 54.840 -0.028 0.000 0.748 182 L CB -0.627 41.417 42.059 -0.025 0.000 0.891 182 L HN 0.321 nan 8.230 nan 0.000 0.431 183 K N -0.056 120.339 120.400 -0.008 0.000 2.097 183 K HA -0.169 4.151 4.320 0.000 0.000 0.206 183 K C 1.923 178.532 176.600 0.014 0.000 1.049 183 K CA 1.345 57.633 56.287 0.002 0.000 0.933 183 K CB 0.057 32.559 32.500 0.004 0.000 0.717 183 K HN 0.260 nan 8.250 nan 0.000 0.442 184 N N 0.406 119.118 118.700 0.019 0.000 2.166 184 N HA -0.134 4.606 4.740 0.000 0.000 0.186 184 N C 1.721 177.257 175.510 0.042 0.000 1.019 184 N CA 1.062 54.148 53.050 0.059 0.000 0.856 184 N CB -0.253 38.282 38.487 0.080 0.000 0.993 184 N HN 0.003 nan 8.380 nan 0.000 0.426 185 V N 0.477 120.369 119.914 -0.036 0.000 2.358 185 V HA -0.208 3.912 4.120 0.000 0.000 0.246 185 V C 2.437 178.511 176.094 -0.034 0.000 1.047 185 V CA 1.048 63.295 62.300 -0.087 0.000 1.035 185 V CB -0.612 31.130 31.823 -0.135 0.000 0.658 185 V HN 0.342 nan 8.190 nan 0.000 0.452 186 C N 0.534 119.831 119.300 -0.004 0.000 2.413 186 C HA -0.151 4.309 4.460 0.000 0.000 0.277 186 C C 3.062 178.068 174.990 0.027 0.000 1.265 186 C CA 0.932 59.960 59.018 0.017 0.000 1.752 186 C CB -1.383 26.365 27.740 0.014 0.000 1.998 186 C HN 0.631 nan 8.230 nan 0.000 0.489 187 A N -0.126 122.715 122.820 0.035 0.000 2.015 187 A HA 0.206 4.526 4.320 0.000 0.000 0.219 187 A C 2.144 179.760 177.584 0.054 0.000 1.163 187 A CA 1.723 53.785 52.037 0.043 0.000 0.646 187 A CB -0.463 18.567 19.000 0.050 0.000 0.806 187 A HN 0.598 nan 8.150 nan 0.000 0.448 188 A N -1.943 120.918 122.820 0.069 0.000 2.275 188 A HA 0.450 4.771 4.320 0.000 0.000 0.212 188 A C 0.834 178.443 177.584 0.041 0.000 1.201 188 A CA 1.062 53.148 52.037 0.082 0.000 0.843 188 A CB -0.138 18.954 19.000 0.152 0.000 0.873 188 A HN 0.420 nan 8.150 nan 0.000 0.492 189 T N -0.899 113.680 114.554 0.042 0.000 2.885 189 T HA 0.380 4.730 4.350 0.000 0.000 0.322 189 T C -1.352 173.397 174.700 0.082 0.000 1.387 189 T CA 0.092 62.238 62.100 0.077 0.000 1.041 189 T CB 1.441 70.381 68.868 0.120 0.000 1.287 189 T HN 0.187 nan 8.240 nan 0.000 0.491 190 D N 1.571 122.024 120.400 0.089 0.000 2.388 190 D HA 0.165 4.805 4.640 0.000 0.000 0.221 190 D C 0.258 176.601 176.300 0.071 0.000 1.133 190 D CA -0.377 53.662 54.000 0.066 0.000 0.831 190 D CB 0.253 41.081 40.800 0.047 0.000 0.962 190 D HN 0.142 nan 8.370 nan 0.000 0.502 191 R N 1.444 122.013 120.500 0.115 0.000 2.540 191 R HA 0.450 4.790 4.340 0.000 0.000 0.287 191 R C -2.505 173.848 176.300 0.089 0.000 0.980 191 R CA -2.353 53.795 56.100 0.081 0.000 0.966 191 R CB 0.086 30.419 30.300 0.055 0.000 1.106 191 R HN 0.052 nan 8.270 nan 0.000 0.480 192 P HA 0.017 nan 4.420 nan 0.000 0.266 192 P C -0.394 176.935 177.300 0.049 0.000 1.195 192 P CA -0.003 63.112 63.100 0.025 0.000 0.768 192 P CB 0.505 32.200 31.700 -0.008 0.000 0.838 193 V N 3.959 123.901 119.914 0.045 0.000 2.495 193 V HA 0.296 4.416 4.120 0.000 0.000 0.298 193 V C 0.184 176.269 176.094 -0.014 0.000 1.031 193 V CA -0.669 61.662 62.300 0.052 0.000 0.871 193 V CB 2.234 34.087 31.823 0.050 0.000 0.988 193 V HN 0.232 nan 8.190 nan 0.000 0.432 194 V N 3.904 123.796 119.914 -0.036 0.000 2.409 194 V HA 0.688 4.808 4.120 0.000 0.000 0.291 194 V C 0.470 176.513 176.094 -0.086 0.000 1.020 194 V CA -0.682 61.560 62.300 -0.096 0.000 0.848 194 V CB 1.711 33.439 31.823 -0.158 0.000 0.990 194 V HN 0.992 nan 8.190 nan 0.000 0.430 195 A N 3.716 126.481 122.820 -0.092 0.000 2.409 195 A HA 0.678 4.998 4.320 0.000 0.000 0.262 195 A C 0.266 177.786 177.584 -0.107 0.000 1.113 195 A CA -0.010 51.979 52.037 -0.080 0.000 0.790 195 A CB 0.723 19.682 19.000 -0.067 0.000 1.046 195 A HN 0.841 nan 8.150 nan 0.000 0.496 196 S N 1.536 117.182 115.700 -0.089 0.000 2.557 196 S HA 0.708 5.178 4.470 0.000 0.000 0.291 196 S C -0.057 174.508 174.600 -0.058 0.000 1.116 196 S CA 0.604 58.741 58.200 -0.104 0.000 0.992 196 S CB 0.627 63.755 63.200 -0.120 0.000 1.028 196 S HN 2.711 nan 8.310 nan 0.000 0.484 197 G N 2.533 111.305 108.800 -0.048 0.000 2.758 197 G HA2 0.359 4.319 3.960 0.000 0.000 0.686 197 G HA3 0.359 4.319 3.960 0.000 0.000 0.686 197 G C 0.871 175.766 174.900 -0.008 0.000 1.389 197 G CA 0.291 45.381 45.100 -0.016 0.000 0.845 197 G HN 2.240 nan 8.290 nan 0.000 0.572 198 G N -2.175 106.629 108.800 0.006 0.000 2.189 198 G HA2 0.002 3.962 3.960 0.000 0.000 0.267 198 G HA3 0.002 3.962 3.960 0.000 0.000 0.267 198 G C 0.714 175.626 174.900 0.020 0.000 0.975 198 G CA 1.025 46.131 45.100 0.011 0.000 0.644 198 G HN 1.989 nan 8.290 nan 0.000 0.537 199 V N 1.880 121.810 119.914 0.027 0.000 2.439 199 V HA 0.477 4.597 4.120 0.000 0.000 0.271 199 V C 1.274 177.426 176.094 0.096 0.000 1.040 199 V CA 1.049 63.386 62.300 0.062 0.000 1.002 199 V CB 1.297 33.165 31.823 0.075 0.000 1.000 199 V HN 0.902 nan 8.190 nan 0.000 0.477 200 S N 1.935 117.706 115.700 0.117 0.000 2.733 200 S HA 0.319 4.789 4.470 0.000 0.000 0.247 200 S C 0.294 175.032 174.600 0.230 0.000 1.043 200 S CA 0.115 58.389 58.200 0.123 0.000 1.066 200 S CB 0.606 63.844 63.200 0.063 0.000 1.045 200 S HN 0.677 nan 8.310 nan 0.000 0.586 201 S N -0.158 115.717 115.700 0.291 0.000 2.570 201 S HA 0.581 5.051 4.470 0.000 0.000 0.270 201 S C 0.314 174.897 174.600 -0.029 0.000 1.149 201 S CA -0.781 57.561 58.200 0.237 0.000 0.837 201 S CB 0.715 63.972 63.200 0.095 0.000 1.124 201 S HN 0.218 nan 8.310 nan 0.000 0.465 202 L N 1.785 122.856 121.223 -0.253 0.000 2.131 202 L HA -0.046 4.294 4.340 0.000 0.000 0.210 202 L C 2.119 178.860 176.870 -0.216 0.000 1.092 202 L CA 1.855 56.429 54.840 -0.443 0.000 0.759 202 L CB -0.467 41.368 42.059 -0.372 0.000 0.903 202 L HN 0.840 nan 8.230 nan 0.000 0.435 203 D N -0.044 120.290 120.400 -0.110 0.000 2.144 203 D HA -0.222 4.418 4.640 0.000 0.000 0.199 203 D C 1.684 177.948 176.300 -0.060 0.000 0.984 203 D CA 1.222 55.181 54.000 -0.068 0.000 0.834 203 D CB 0.160 40.941 40.800 -0.033 0.000 0.955 203 D HN 0.217 nan 8.370 nan 0.000 0.465 204 D N -0.168 120.203 120.400 -0.048 0.000 2.117 204 D HA -0.125 4.516 4.640 0.000 0.000 0.197 204 D C 2.211 178.475 176.300 -0.060 0.000 0.987 204 D CA 0.609 54.589 54.000 -0.033 0.000 0.829 204 D CB -0.263 40.538 40.800 0.003 0.000 0.961 204 D HN 0.336 nan 8.370 nan 0.000 0.460 205 L N 0.310 121.468 121.223 -0.108 0.000 2.093 205 L HA -0.099 4.242 4.340 0.000 0.000 0.208 205 L C 2.575 179.383 176.870 -0.103 0.000 1.085 205 L CA 0.968 55.733 54.840 -0.125 0.000 0.755 205 L CB -0.173 41.760 42.059 -0.210 0.000 0.904 205 L HN -0.054 nan 8.230 nan 0.000 0.435 206 R N -0.139 120.299 120.500 -0.103 0.000 2.096 206 R HA -0.132 4.208 4.340 0.000 0.000 0.235 206 R C 2.431 178.698 176.300 -0.055 0.000 1.127 206 R CA 1.304 57.358 56.100 -0.077 0.000 0.968 206 R CB -0.480 29.776 30.300 -0.073 0.000 0.861 206 R HN 0.344 nan 8.270 nan 0.000 0.440 207 A N 1.227 124.017 122.820 -0.049 0.000 1.902 207 A HA -0.128 4.192 4.320 0.000 0.000 0.217 207 A C 2.146 179.709 177.584 -0.035 0.000 1.181 207 A CA 1.193 53.208 52.037 -0.036 0.000 0.623 207 A CB -0.438 18.545 19.000 -0.029 0.000 0.818 207 A HN 0.176 nan 8.150 nan 0.000 0.443 208 I N -0.208 120.338 120.570 -0.041 0.000 2.315 208 I HA -0.248 3.923 4.170 0.000 0.000 0.248 208 I C 2.875 178.969 176.117 -0.039 0.000 1.117 208 I CA 0.980 62.256 61.300 -0.040 0.000 1.404 208 I CB -0.284 37.688 38.000 -0.047 0.000 1.071 208 I HN 0.341 nan 8.210 nan 0.000 0.419 209 A N 0.876 123.669 122.820 -0.045 0.000 2.019 209 A HA -0.096 4.224 4.320 0.000 0.000 0.219 209 A C 2.366 179.932 177.584 -0.030 0.000 1.164 209 A CA 1.606 53.619 52.037 -0.039 0.000 0.644 209 A CB -1.251 17.721 19.000 -0.046 0.000 0.805 209 A HN 0.476 nan 8.150 nan 0.000 0.449 210 G N -0.624 108.159 108.800 -0.029 0.000 2.559 210 G HA2 -0.009 3.951 3.960 0.000 0.000 0.216 210 G HA3 -0.009 3.951 3.960 0.000 0.000 0.216 210 G C 1.190 176.079 174.900 -0.017 0.000 1.126 210 G CA 0.730 45.817 45.100 -0.022 0.000 0.778 210 G HN 0.474 nan 8.290 nan 0.000 0.543 211 L N 0.495 121.707 121.223 -0.019 0.000 2.607 211 L HA 0.148 4.488 4.340 0.000 0.000 0.228 211 L C 2.362 179.225 176.870 -0.012 0.000 1.123 211 L CA -0.378 54.454 54.840 -0.014 0.000 0.890 211 L CB 0.354 42.404 42.059 -0.016 0.000 1.103 211 L HN 0.000 nan 8.230 nan 0.000 0.468 212 V N 1.253 121.159 119.914 -0.014 0.000 2.282 212 V HA -0.193 3.927 4.120 0.000 0.000 0.249 212 V C -0.042 176.050 176.094 -0.004 0.000 1.057 212 V CA 2.105 64.399 62.300 -0.010 0.000 1.032 212 V CB -1.333 30.483 31.823 -0.011 0.000 0.645 212 V HN 0.394 nan 8.190 nan 0.000 0.447 213 P HA -0.105 nan 4.420 nan 0.000 0.219 213 P C 1.437 178.739 177.300 0.003 0.000 1.146 213 P CA 1.705 64.805 63.100 0.000 0.000 0.808 213 P CB -0.128 31.572 31.700 -0.001 0.000 0.779 214 A N -0.993 121.829 122.820 0.002 0.000 2.119 214 A HA 0.344 4.664 4.320 0.000 0.000 0.216 214 A C 1.705 179.295 177.584 0.010 0.000 1.152 214 A CA 1.297 53.337 52.037 0.005 0.000 0.708 214 A CB -1.020 17.982 19.000 0.003 0.000 0.805 214 A HN 0.277 nan 8.150 nan 0.000 0.460 215 G N -2.221 106.584 108.800 0.008 0.000 2.173 215 G HA2 -0.082 3.878 3.960 0.000 0.000 0.142 215 G HA3 -0.082 3.878 3.960 0.000 0.000 0.142 215 G C -0.053 174.853 174.900 0.010 0.000 1.019 215 G CA -0.127 44.981 45.100 0.014 0.000 0.699 215 G HN 0.635 nan 8.290 nan 0.000 0.495 216 V N 1.384 121.297 119.914 -0.002 0.000 2.427 216 V HA 0.329 4.449 4.120 0.000 0.000 0.268 216 V C 1.417 177.499 176.094 -0.020 0.000 1.046 216 V CA 0.927 63.219 62.300 -0.014 0.000 0.970 216 V CB 1.520 33.330 31.823 -0.022 0.000 1.001 216 V HN 0.506 nan 8.190 nan 0.000 0.476 217 E N 3.596 123.778 120.200 -0.029 0.000 2.190 217 E HA 0.235 4.585 4.350 0.000 0.000 0.191 217 E C 0.828 177.395 176.600 -0.054 0.000 0.978 217 E CA 0.811 57.192 56.400 -0.032 0.000 0.839 217 E CB 0.599 30.277 29.700 -0.035 0.000 0.787 217 E HN 0.846 nan 8.360 nan 0.000 0.473 218 G N -0.493 108.253 108.800 -0.090 0.000 2.608 218 G HA2 0.615 4.575 3.960 0.000 0.000 0.291 218 G HA3 0.615 4.575 3.960 0.000 0.000 0.291 218 G C -1.817 173.002 174.900 -0.134 0.000 1.425 218 G CA -0.240 44.784 45.100 -0.127 0.000 0.787 218 G HN 0.188 nan 8.290 nan 0.000 0.484 219 A N -0.008 122.726 122.820 -0.144 0.000 2.398 219 A HA 0.760 5.080 4.320 0.000 0.000 0.301 219 A C -0.671 176.812 177.584 -0.169 0.000 1.041 219 A CA -0.546 51.408 52.037 -0.137 0.000 0.711 219 A CB 0.991 19.934 19.000 -0.096 0.000 1.240 219 A HN 0.695 nan 8.150 nan 0.000 0.420 220 I N 2.190 122.637 120.570 -0.204 0.000 2.395 220 I HA 0.419 4.589 4.170 0.000 0.000 0.289 220 I C -0.637 175.389 176.117 -0.152 0.000 1.023 220 I CA -0.452 60.701 61.300 -0.245 0.000 1.350 220 I CB 1.521 39.264 38.000 -0.428 0.000 1.409 220 I HN 0.308 nan 8.210 nan 0.000 0.507 221 V N 5.663 125.499 119.914 -0.130 0.000 2.525 221 V HA 0.535 4.655 4.120 0.000 0.000 0.299 221 V C 0.466 176.495 176.094 -0.109 0.000 1.034 221 V CA -0.309 61.937 62.300 -0.090 0.000 0.863 221 V CB 1.266 33.056 31.823 -0.055 0.000 0.999 221 V HN 0.990 nan 8.190 nan 0.000 0.423 222 G N 2.907 111.687 108.800 -0.033 0.000 2.478 222 G HA2 0.077 4.038 3.960 0.000 0.000 0.211 222 G HA3 0.077 4.038 3.960 0.000 0.000 0.211 222 G C 1.076 176.031 174.900 0.091 0.000 1.726 222 G CA 0.617 45.766 45.100 0.082 0.000 0.725 222 G HN 0.627 nan 8.290 nan 0.000 0.654 223 K N 0.515 120.970 120.400 0.091 0.000 2.034 223 K HA -0.118 4.203 4.320 0.000 0.000 0.214 223 K C 2.576 179.156 176.600 -0.033 0.000 1.051 223 K CA 2.160 58.497 56.287 0.084 0.000 0.931 223 K CB -0.445 32.089 32.500 0.055 0.000 0.715 223 K HN 0.224 nan 8.250 nan 0.000 0.446 224 A N 0.707 123.429 122.820 -0.164 0.000 1.972 224 A HA -0.106 4.214 4.320 0.000 0.000 0.219 224 A C 2.139 179.365 177.584 -0.598 0.000 1.169 224 A CA 1.441 53.249 52.037 -0.382 0.000 0.635 224 A CB -0.543 18.161 19.000 -0.492 0.000 0.810 224 A HN 0.359 nan 8.150 nan 0.000 0.446 225 L N -2.282 118.596 121.223 -0.576 0.000 2.027 225 L HA -0.186 4.154 4.340 0.000 0.000 0.206 225 L C 2.549 179.199 176.870 -0.366 0.000 1.074 225 L CA 1.461 55.961 54.840 -0.566 0.000 0.745 225 L CB -0.631 40.970 42.059 -0.763 0.000 0.898 225 L HN 0.485 nan 8.230 nan 0.000 0.433 226 Y N -0.462 119.719 120.300 -0.199 0.000 2.242 226 Y HA -0.193 4.357 4.550 0.001 0.000 0.291 226 Y C 2.574 178.313 175.900 -0.268 0.000 1.137 226 Y CA 0.894 58.731 58.100 -0.439 0.000 1.181 226 Y CB -0.449 37.380 38.460 -1.053 0.000 0.989 226 Y HN 0.137 nan 8.280 nan 0.000 0.527 227 A N 0.094 122.910 122.820 -0.005 0.000 2.172 227 A HA -0.135 4.185 4.320 0.000 0.000 0.216 227 A C 1.207 178.793 177.584 0.002 0.000 1.154 227 A CA 1.219 53.287 52.037 0.052 0.000 0.701 227 A CB -0.636 18.376 19.000 0.020 0.000 0.789 227 A HN 0.517 nan 8.150 nan 0.000 0.465 228 K N -3.129 117.231 120.400 -0.067 0.000 3.281 228 K HA -0.257 4.063 4.320 0.000 0.000 0.295 228 K C 1.037 177.597 176.600 -0.067 0.000 1.233 228 K CA 0.434 56.691 56.287 -0.050 0.000 0.866 228 K CB -2.181 30.331 32.500 0.020 0.000 1.265 228 K HN 0.647 nan 8.250 nan 0.000 0.482 229 A N 0.719 123.445 122.820 -0.157 0.000 1.865 229 A HA 0.047 4.367 4.320 0.000 0.000 0.217 229 A C 0.792 178.365 177.584 -0.017 0.000 1.191 229 A CA 1.799 53.765 52.037 -0.118 0.000 0.623 229 A CB -0.397 18.478 19.000 -0.208 0.000 0.826 229 A HN 0.475 nan 8.150 nan 0.000 0.444 230 F N -2.783 117.157 119.950 -0.016 0.000 2.629 230 F HA 0.645 5.173 4.527 0.001 0.000 0.316 230 F C -0.067 175.716 175.800 -0.028 0.000 1.081 230 F CA -0.843 57.144 58.000 -0.021 0.000 0.954 230 F CB 0.609 39.588 39.000 -0.034 0.000 1.337 230 F HN 0.018 nan 8.300 nan 0.000 0.474 231 T N -0.583 114.135 114.554 0.273 0.000 2.902 231 T HA 0.357 4.707 4.350 0.000 0.000 0.280 231 T C 0.615 175.444 174.700 0.215 0.000 0.992 231 T CA -0.584 61.623 62.100 0.178 0.000 1.015 231 T CB 1.573 70.521 68.868 0.133 0.000 1.044 231 T HN 0.867 nan 8.240 nan 0.000 0.520 232 L N 0.602 121.905 121.223 0.132 0.000 2.141 232 L HA 0.082 4.422 4.340 0.000 0.000 0.209 232 L C 2.342 179.251 176.870 0.064 0.000 1.094 232 L CA 1.757 56.630 54.840 0.055 0.000 0.763 232 L CB -1.083 40.988 42.059 0.020 0.000 0.908 232 L HN 0.808 nan 8.230 nan 0.000 0.437 233 E N -0.115 120.136 120.200 0.084 0.000 2.077 233 E HA -0.218 4.132 4.350 0.000 0.000 0.193 233 E C 2.091 178.709 176.600 0.029 0.000 0.989 233 E CA 1.657 58.090 56.400 0.054 0.000 0.800 233 E CB -0.166 29.569 29.700 0.059 0.000 0.746 233 E HN 0.576 nan 8.360 nan 0.000 0.452 234 E N 0.259 120.484 120.200 0.042 0.000 2.110 234 E HA -0.168 4.182 4.350 0.000 0.000 0.193 234 E C 2.041 178.588 176.600 -0.088 0.000 0.988 234 E CA 0.941 57.339 56.400 -0.002 0.000 0.804 234 E CB -0.152 29.570 29.700 0.036 0.000 0.745 234 E HN 0.285 nan 8.360 nan 0.000 0.458 235 A N 1.009 123.770 122.820 -0.097 0.000 1.902 235 A HA -0.147 4.173 4.320 0.000 0.000 0.217 235 A C 2.166 179.672 177.584 -0.130 0.000 1.181 235 A CA 1.048 52.955 52.037 -0.216 0.000 0.623 235 A CB -0.564 18.352 19.000 -0.140 0.000 0.818 235 A HN 0.129 nan 8.150 nan 0.000 0.443 236 L N -1.082 120.104 121.223 -0.062 0.000 2.093 236 L HA -0.147 4.193 4.340 0.000 0.000 0.208 236 L C 2.586 179.431 176.870 -0.041 0.000 1.085 236 L CA 1.500 56.316 54.840 -0.039 0.000 0.755 236 L CB -0.367 41.688 42.059 -0.007 0.000 0.904 236 L HN 0.399 nan 8.230 nan 0.000 0.435 237 E N 0.509 120.684 120.200 -0.042 0.000 2.051 237 E HA -0.197 4.153 4.350 0.000 0.000 0.192 237 E C 2.197 178.763 176.600 -0.056 0.000 0.991 237 E CA 1.465 57.842 56.400 -0.039 0.000 0.799 237 E CB -0.124 29.558 29.700 -0.031 0.000 0.748 237 E HN 0.369 nan 8.360 nan 0.000 0.449 238 A N -0.372 122.394 122.820 -0.089 0.000 1.972 238 A HA -0.159 4.161 4.320 0.000 0.000 0.219 238 A C 2.324 179.855 177.584 -0.089 0.000 1.169 238 A CA 2.244 54.218 52.037 -0.106 0.000 0.635 238 A CB -0.954 17.944 19.000 -0.170 0.000 0.810 238 A HN 0.442 nan 8.150 nan 0.000 0.446 239 T N -1.869 112.634 114.554 -0.085 0.000 3.081 239 T HA 0.187 4.537 4.350 0.000 0.000 0.250 239 T C 1.089 175.765 174.700 -0.039 0.000 1.100 239 T CA 0.590 62.652 62.100 -0.063 0.000 1.038 239 T CB -0.597 68.232 68.868 -0.065 0.000 0.962 239 T HN 0.575 nan 8.240 nan 0.000 0.516 240 S N 0.000 115.679 115.700 -0.035 0.000 2.498 240 S HA 0.000 4.470 4.470 0.000 0.000 0.327 240 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 240 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 240 S HN 0.000 nan 8.310 nan 0.000 0.517