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 3qha_1_A DATA FIRST_RESID 11 DATA SEQUENCE QLKLGYIGLG NMGAPMATRM TEWPGGVTVY DIRIEAMTPL AEAGATLADS DATA SEQUENCE VADVAAADLI HITVLDDAQV REVVGELAGH AKPGTVIAIH STISDTTAVE DATA SEQUENCE LARDLKARDI HIVDAPVSGG AAAAARGELA TMVGADREVY ERIKPAFKHW DATA SEQUENCE AAVVIHAGEP GAGTRMKLAR NMLTFTSYAA ACEAMKLAEA AGLDLQALGR DATA SEQUENCE VVRHTDALTG GPGAIMVRDN MKDLEPDNFL YQPFLHTRGL GEKDLSLALA DATA SEQUENCE LGEAVSVDLP LARLAYEGLA AGLGVPH 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 176.116 176.000 0.193 0.000 1.003 11 Q CA 0.000 55.845 55.803 0.070 0.000 1.022 11 Q CB 0.000 28.639 28.738 -0.165 0.000 1.108 12 L N 2.187 123.636 121.223 0.378 0.000 2.513 12 L HA 0.245 4.583 4.340 -0.004 0.000 0.272 12 L C 0.535 177.657 176.870 0.420 0.000 1.187 12 L CA 0.856 55.902 54.840 0.344 0.000 0.895 12 L CB -0.307 41.934 42.059 0.304 0.000 1.147 12 L HN 0.649 nan 8.230 nan 0.000 0.483 13 K N 5.425 125.978 120.400 0.254 0.000 2.322 13 K HA 0.537 4.854 4.320 -0.004 0.000 0.283 13 K C -0.421 176.314 176.600 0.226 0.000 1.042 13 K CA -0.243 56.183 56.287 0.233 0.000 0.958 13 K CB -0.131 32.456 32.500 0.144 0.000 0.984 13 K HN 0.591 nan 8.250 nan 0.000 0.473 14 L N 1.585 122.960 121.223 0.254 0.000 2.334 14 L HA 0.765 5.102 4.340 -0.004 0.000 0.275 14 L C 0.850 177.845 176.870 0.209 0.000 1.036 14 L CA -1.193 53.790 54.840 0.238 0.000 0.807 14 L CB 2.408 44.620 42.059 0.255 0.000 1.231 14 L HN 0.853 nan 8.230 nan 0.000 0.438 15 G N 0.432 109.358 108.800 0.210 0.000 2.519 15 G HA2 0.584 4.541 3.960 -0.004 0.000 0.307 15 G HA3 0.584 4.541 3.960 -0.004 0.000 0.307 15 G C -2.295 172.755 174.900 0.249 0.000 1.266 15 G CA -0.291 44.921 45.100 0.187 0.000 0.970 15 G HN 0.442 nan 8.290 nan 0.000 0.481 16 Y N 0.806 121.184 120.300 0.129 0.000 2.396 16 Y HA 0.582 5.139 4.550 0.011 0.000 0.332 16 Y C -0.623 175.343 175.900 0.109 0.000 1.034 16 Y CA -0.835 57.333 58.100 0.113 0.000 1.057 16 Y CB 1.917 40.392 38.460 0.025 0.000 1.220 16 Y HN 0.406 nan 8.280 nan 0.000 0.440 17 I N 5.030 125.745 120.570 0.241 0.000 2.418 17 I HA 0.664 4.832 4.170 -0.004 0.000 0.287 17 I C -0.130 176.151 176.117 0.273 0.000 1.008 17 I CA -0.721 60.737 61.300 0.263 0.000 1.104 17 I CB 1.873 39.972 38.000 0.165 0.000 1.264 17 I HN 0.844 nan 8.210 nan 0.000 0.438 18 G N 6.263 115.212 108.800 0.249 0.000 3.055 18 G HA2 -0.124 3.833 3.960 -0.004 0.000 0.654 18 G HA3 -0.124 3.833 3.960 -0.004 0.000 0.654 18 G C -0.736 174.261 174.900 0.161 0.000 1.134 18 G CA -0.896 44.311 45.100 0.177 0.000 1.049 18 G HN 0.579 nan 8.290 nan 0.000 0.458 19 L N 2.763 124.002 121.223 0.027 0.000 3.084 19 L HA 0.437 4.775 4.340 -0.004 0.000 0.238 19 L C 1.670 178.501 176.870 -0.064 0.000 1.327 19 L CA 0.003 54.799 54.840 -0.072 0.000 1.094 19 L CB 0.095 42.090 42.059 -0.107 0.000 1.477 19 L HN 0.694 nan 8.230 nan 0.000 0.514 20 G N -0.408 108.377 108.800 -0.025 0.000 2.514 20 G HA2 -0.048 3.910 3.960 -0.004 0.000 0.245 20 G HA3 -0.048 3.910 3.960 -0.004 0.000 0.245 20 G C 0.767 175.644 174.900 -0.039 0.000 1.488 20 G CA -0.261 44.826 45.100 -0.021 0.000 1.063 20 G HN 0.258 nan 8.290 nan 0.000 0.557 21 N N -0.816 117.871 118.700 -0.021 0.000 2.453 21 N HA -0.016 4.721 4.740 -0.004 0.000 0.183 21 N C 1.924 177.412 175.510 -0.037 0.000 1.041 21 N CA 0.718 53.752 53.050 -0.026 0.000 0.900 21 N CB 0.052 38.535 38.487 -0.007 0.000 0.961 21 N HN 0.195 nan 8.380 nan 0.000 0.443 22 M N -1.549 118.030 119.600 -0.034 0.000 2.730 22 M HA 0.244 4.721 4.480 -0.004 0.000 0.258 22 M C 1.996 178.227 176.300 -0.115 0.000 1.279 22 M CA 0.335 55.601 55.300 -0.057 0.000 1.183 22 M CB -0.999 31.589 32.600 -0.020 0.000 1.291 22 M HN -0.008 nan 8.290 nan 0.000 0.518 23 G N 0.689 109.441 108.800 -0.080 0.000 2.446 23 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.217 23 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.217 23 G C 1.601 176.218 174.900 -0.472 0.000 1.168 23 G CA 1.458 46.452 45.100 -0.176 0.000 0.771 23 G HN 0.489 nan 8.290 nan 0.000 0.551 24 A N 1.714 124.367 122.820 -0.279 0.000 1.865 24 A HA -0.008 4.309 4.320 -0.004 0.000 0.217 24 A C 0.969 178.385 177.584 -0.280 0.000 1.191 24 A CA 2.261 54.137 52.037 -0.268 0.000 0.623 24 A CB -1.231 17.676 19.000 -0.155 0.000 0.826 24 A HN 0.428 nan 8.150 nan 0.000 0.444 25 P HA -0.140 nan 4.420 nan 0.000 0.216 25 P C 1.718 178.873 177.300 -0.240 0.000 1.153 25 P CA 1.341 64.331 63.100 -0.184 0.000 0.848 25 P CB -0.275 31.349 31.700 -0.127 0.000 0.787 26 M N -0.386 119.008 119.600 -0.344 0.000 2.080 26 M HA -0.143 4.335 4.480 -0.004 0.000 0.260 26 M C 2.329 178.339 176.300 -0.483 0.000 1.068 26 M CA 2.225 57.261 55.300 -0.440 0.000 1.109 26 M CB -0.946 31.311 32.600 -0.572 0.000 1.342 26 M HN -0.091 nan 8.290 nan 0.000 0.405 27 A N -0.128 122.269 122.820 -0.705 0.000 1.908 27 A HA -0.160 4.157 4.320 -0.004 0.000 0.218 27 A C 2.153 179.592 177.584 -0.241 0.000 1.181 27 A CA 2.282 53.979 52.037 -0.567 0.000 0.627 27 A CB -1.179 17.392 19.000 -0.714 0.000 0.818 27 A HN 0.495 nan 8.150 nan 0.000 0.445 28 T N -0.495 113.935 114.554 -0.207 0.000 2.746 28 T HA -0.155 4.193 4.350 -0.004 0.000 0.267 28 T C 2.075 176.758 174.700 -0.027 0.000 1.039 28 T CA 1.699 63.741 62.100 -0.096 0.000 1.142 28 T CB -0.244 68.569 68.868 -0.091 0.000 0.866 28 T HN 0.535 nan 8.240 nan 0.000 0.444 29 R N 1.388 121.863 120.500 -0.041 0.000 2.105 29 R HA 0.106 4.443 4.340 -0.004 0.000 0.239 29 R C 2.140 178.579 176.300 0.232 0.000 1.135 29 R CA 1.510 57.634 56.100 0.039 0.000 0.967 29 R CB -0.706 29.579 30.300 -0.026 0.000 0.861 29 R HN 0.400 nan 8.270 nan 0.000 0.442 30 M N 0.238 119.930 119.600 0.154 0.000 2.557 30 M HA -0.057 4.420 4.480 -0.004 0.000 0.259 30 M C 1.563 178.009 176.300 0.244 0.000 1.086 30 M CA 1.688 57.139 55.300 0.251 0.000 1.096 30 M CB -0.107 32.531 32.600 0.063 0.000 1.424 30 M HN 0.342 nan 8.290 nan 0.000 0.488 31 T N -2.147 112.502 114.554 0.159 0.000 2.962 31 T HA -0.099 4.248 4.350 -0.004 0.000 0.270 31 T C 1.301 176.095 174.700 0.157 0.000 1.088 31 T CA 1.061 63.240 62.100 0.131 0.000 1.127 31 T CB -0.314 68.597 68.868 0.070 0.000 0.883 31 T HN 0.489 nan 8.240 nan 0.000 0.493 32 E N -0.319 120.024 120.200 0.238 0.000 2.435 32 E HA 0.056 4.403 4.350 -0.004 0.000 0.195 32 E C 0.435 177.148 176.600 0.188 0.000 1.029 32 E CA -0.362 56.184 56.400 0.244 0.000 0.865 32 E CB 0.053 29.951 29.700 0.330 0.000 0.833 32 E HN 0.658 nan 8.360 nan 0.000 0.510 33 W N 2.441 123.647 121.300 -0.156 0.000 2.303 33 W HA 0.060 4.710 4.660 -0.016 0.000 0.318 33 W C -2.232 174.201 176.519 -0.144 0.000 1.362 33 W CA -2.087 55.009 57.345 -0.416 0.000 1.234 33 W CB 0.857 30.068 29.460 -0.415 0.000 1.248 33 W HN -0.046 nan 8.180 nan 0.000 0.546 34 P HA -0.098 nan 4.420 nan 0.000 0.220 34 P C 1.660 178.699 177.300 -0.435 0.000 1.148 34 P CA 1.889 64.693 63.100 -0.493 0.000 0.803 34 P CB 0.002 31.393 31.700 -0.513 0.000 0.782 35 G N -0.802 107.575 108.800 -0.705 0.000 2.470 35 G HA2 0.178 4.136 3.960 -0.004 0.000 0.220 35 G HA3 0.178 4.136 3.960 -0.004 0.000 0.220 35 G C 0.796 175.764 174.900 0.113 0.000 1.121 35 G CA 0.559 45.578 45.100 -0.136 0.000 0.766 35 G HN 0.610 nan 8.290 nan 0.000 0.553 36 G N -2.144 106.764 108.800 0.180 0.000 2.781 36 G HA2 0.165 4.122 3.960 -0.004 0.000 0.683 36 G HA3 0.165 4.122 3.960 -0.004 0.000 0.683 36 G C -0.792 174.260 174.900 0.254 0.000 1.390 36 G CA -0.218 44.992 45.100 0.183 0.000 0.850 36 G HN 1.249 nan 8.290 nan 0.000 0.557 37 V N 0.528 120.551 119.914 0.183 0.000 2.760 37 V HA 0.828 4.946 4.120 -0.004 0.000 0.309 37 V C 0.120 176.295 176.094 0.135 0.000 1.077 37 V CA 0.204 62.609 62.300 0.177 0.000 0.910 37 V CB 2.328 34.250 31.823 0.165 0.000 1.008 37 V HN 1.433 nan 8.190 nan 0.000 0.424 38 T N 6.189 120.829 114.554 0.142 0.000 2.758 38 T HA 0.620 4.968 4.350 -0.004 0.000 0.285 38 T C -0.371 174.421 174.700 0.152 0.000 0.981 38 T CA -0.267 61.906 62.100 0.123 0.000 0.965 38 T CB 1.244 70.174 68.868 0.104 0.000 0.927 38 T HN 1.003 nan 8.240 nan 0.000 0.448 39 V N 1.784 121.783 119.914 0.141 0.000 2.881 39 V HA 0.858 4.975 4.120 -0.004 0.000 0.316 39 V C -1.358 174.865 176.094 0.215 0.000 1.070 39 V CA -1.089 61.311 62.300 0.167 0.000 0.976 39 V CB 1.789 33.660 31.823 0.081 0.000 1.038 39 V HN 0.815 nan 8.190 nan 0.000 0.446 40 Y N 1.347 121.695 120.300 0.080 0.000 2.479 40 Y HA 0.734 5.282 4.550 -0.003 0.000 0.338 40 Y C -1.250 174.683 175.900 0.055 0.000 1.055 40 Y CA -0.453 57.679 58.100 0.053 0.000 1.023 40 Y CB 1.980 40.466 38.460 0.043 0.000 1.287 40 Y HN 1.058 nan 8.280 nan 0.000 0.447 41 D N 4.864 124.796 120.400 -0.780 0.000 2.706 41 D HA 0.162 4.799 4.640 -0.004 0.000 0.225 41 D C 0.367 176.234 176.300 -0.722 0.000 1.241 41 D CA -0.341 53.321 54.000 -0.563 0.000 0.784 41 D CB 1.687 42.353 40.800 -0.223 0.000 1.521 41 D HN 0.736 nan 8.370 nan 0.000 0.461 42 I N -0.367 119.955 120.570 -0.413 0.000 2.676 42 I HA 0.123 4.290 4.170 -0.004 0.000 0.259 42 I C 0.694 176.717 176.117 -0.157 0.000 1.194 42 I CA 0.325 61.478 61.300 -0.245 0.000 1.473 42 I CB -0.039 37.923 38.000 -0.064 0.000 1.096 42 I HN -0.062 nan 8.210 nan 0.000 0.443 43 R N 2.191 122.605 120.500 -0.142 0.000 2.234 43 R HA 0.526 4.864 4.340 -0.004 0.000 0.324 43 R C 0.040 176.281 176.300 -0.099 0.000 1.054 43 R CA -0.068 55.976 56.100 -0.093 0.000 0.912 43 R CB 1.053 31.311 30.300 -0.070 0.000 1.030 43 R HN 0.289 nan 8.270 nan 0.000 0.455 44 I N 2.223 122.750 120.570 -0.073 0.000 2.311 44 I HA 0.469 4.636 4.170 -0.004 0.000 0.297 44 I C 0.981 177.069 176.117 -0.048 0.000 1.131 44 I CA 1.137 62.401 61.300 -0.060 0.000 1.289 44 I CB -0.814 37.162 38.000 -0.040 0.000 1.446 44 I HN 1.057 nan 8.210 nan 0.000 0.524 45 E N 3.028 123.197 120.200 -0.052 0.000 1.127 45 E HA 0.158 4.506 4.350 -0.004 0.000 0.204 45 E C 1.565 178.134 176.600 -0.052 0.000 0.932 45 E CA 1.066 57.440 56.400 -0.044 0.000 0.892 45 E CB -1.804 27.873 29.700 -0.038 0.000 4.907 45 E HN 2.375 nan 8.360 nan 0.000 0.570 46 A N -0.026 122.755 122.820 -0.066 0.000 1.930 46 A HA 0.420 4.738 4.320 -0.004 0.000 0.215 46 A C 2.421 179.956 177.584 -0.082 0.000 1.176 46 A CA 1.975 53.966 52.037 -0.076 0.000 0.632 46 A CB -0.286 18.663 19.000 -0.086 0.000 0.819 46 A HN 0.525 nan 8.150 nan 0.000 0.445 47 M N -1.361 118.188 119.600 -0.084 0.000 2.435 47 M HA -0.039 4.439 4.480 -0.004 0.000 0.265 47 M C 2.063 178.334 176.300 -0.048 0.000 1.104 47 M CA 1.105 56.361 55.300 -0.073 0.000 1.140 47 M CB -0.106 32.441 32.600 -0.089 0.000 1.372 47 M HN 0.385 nan 8.290 nan 0.000 0.456 48 T N 1.386 115.914 114.554 -0.043 0.000 2.684 48 T HA -0.091 4.257 4.350 -0.004 0.000 0.267 48 T C -0.908 173.775 174.700 -0.028 0.000 1.036 48 T CA 1.420 63.502 62.100 -0.030 0.000 1.148 48 T CB -1.269 67.583 68.868 -0.027 0.000 0.863 48 T HN 0.220 nan 8.240 nan 0.000 0.436 49 P HA 0.016 nan 4.420 nan 0.000 0.218 49 P C 1.517 178.796 177.300 -0.034 0.000 1.149 49 P CA 0.612 63.692 63.100 -0.034 0.000 0.817 49 P CB -0.134 31.540 31.700 -0.042 0.000 0.785 50 L N -0.809 120.388 121.223 -0.043 0.000 2.093 50 L HA -0.091 4.247 4.340 -0.004 0.000 0.208 50 L C 2.322 179.183 176.870 -0.016 0.000 1.085 50 L CA 2.027 56.843 54.840 -0.039 0.000 0.755 50 L CB -1.875 40.152 42.059 -0.053 0.000 0.904 50 L HN -0.024 nan 8.230 nan 0.000 0.435 51 A N -0.148 122.665 122.820 -0.012 0.000 1.877 51 A HA -0.214 4.104 4.320 -0.004 0.000 0.216 51 A C 2.163 179.747 177.584 -0.000 0.000 1.186 51 A CA 1.491 53.528 52.037 -0.001 0.000 0.620 51 A CB -0.427 18.572 19.000 -0.002 0.000 0.822 51 A HN 0.461 nan 8.150 nan 0.000 0.443 52 E N -0.350 119.846 120.200 -0.006 0.000 2.118 52 E HA -0.128 4.219 4.350 -0.004 0.000 0.195 52 E C 2.023 178.622 176.600 -0.002 0.000 0.992 52 E CA 0.963 57.360 56.400 -0.005 0.000 0.804 52 E CB -0.256 29.439 29.700 -0.009 0.000 0.741 52 E HN 0.618 nan 8.360 nan 0.000 0.458 53 A N 0.096 122.913 122.820 -0.004 0.000 2.235 53 A HA 0.204 4.522 4.320 -0.004 0.000 0.208 53 A C 1.620 179.212 177.584 0.014 0.000 1.172 53 A CA 0.905 52.943 52.037 0.002 0.000 0.786 53 A CB -0.131 18.866 19.000 -0.006 0.000 0.804 53 A HN 0.344 nan 8.150 nan 0.000 0.479 54 G N -2.327 106.482 108.800 0.014 0.000 2.138 54 G HA2 0.185 4.143 3.960 -0.004 0.000 0.193 54 G HA3 0.185 4.143 3.960 -0.004 0.000 0.193 54 G C 0.241 175.160 174.900 0.031 0.000 0.998 54 G CA 0.094 45.208 45.100 0.022 0.000 0.668 54 G HN 1.466 nan 8.290 nan 0.000 0.516 55 A N 0.270 123.106 122.820 0.027 0.000 2.354 55 A HA 0.741 5.059 4.320 -0.004 0.000 0.269 55 A C 0.756 178.364 177.584 0.040 0.000 1.109 55 A CA 0.684 52.744 52.037 0.039 0.000 0.800 55 A CB 0.481 19.496 19.000 0.026 0.000 1.045 55 A HN 0.756 nan 8.150 nan 0.000 0.489 56 T N 1.685 116.271 114.554 0.054 0.000 2.814 56 T HA 0.440 4.788 4.350 -0.004 0.000 0.297 56 T C 0.346 175.083 174.700 0.061 0.000 0.956 56 T CA 0.346 62.478 62.100 0.053 0.000 1.123 56 T CB 0.292 69.194 68.868 0.057 0.000 0.902 56 T HN 1.041 nan 8.240 nan 0.000 0.528 57 L N 2.321 123.577 121.223 0.054 0.000 2.290 57 L HA 0.883 5.221 4.340 -0.004 0.000 0.284 57 L C 0.657 177.579 176.870 0.087 0.000 1.078 57 L CA -1.339 53.542 54.840 0.067 0.000 0.815 57 L CB -0.597 41.489 42.059 0.046 0.000 1.162 57 L HN 1.035 nan 8.230 nan 0.000 0.435 58 A N 1.674 124.574 122.820 0.135 0.000 2.295 58 A HA 0.606 4.923 4.320 -0.004 0.000 0.318 58 A C 0.698 178.390 177.584 0.180 0.000 1.134 58 A CA -0.194 51.919 52.037 0.127 0.000 0.827 58 A CB 0.290 19.356 19.000 0.110 0.000 1.136 58 A HN 0.878 nan 8.150 nan 0.000 0.493 59 D N -0.054 120.396 120.400 0.084 0.000 2.234 59 D HA 0.032 4.670 4.640 -0.004 0.000 0.205 59 D C 0.770 177.097 176.300 0.045 0.000 0.962 59 D CA 1.844 55.896 54.000 0.085 0.000 0.855 59 D CB 0.190 41.003 40.800 0.021 0.000 0.951 59 D HN 0.637 nan 8.370 nan 0.000 0.500 60 S N -1.785 113.790 115.700 -0.208 0.000 2.643 60 S HA 0.256 4.724 4.470 -0.004 0.000 0.270 60 S C 0.747 174.886 174.600 -0.769 0.000 1.166 60 S CA -0.747 57.109 58.200 -0.574 0.000 0.815 60 S CB 1.502 64.526 63.200 -0.292 0.000 1.139 60 S HN -0.203 nan 8.310 nan 0.000 0.472 61 V N 1.498 120.932 119.914 -0.801 0.000 2.343 61 V HA -0.104 4.014 4.120 -0.004 0.000 0.247 61 V C 3.088 179.008 176.094 -0.290 0.000 1.051 61 V CA 2.613 64.634 62.300 -0.465 0.000 1.036 61 V CB -1.621 30.037 31.823 -0.275 0.000 0.654 61 V HN 1.032 nan 8.190 nan 0.000 0.451 62 A N -0.463 122.161 122.820 -0.327 0.000 1.978 62 A HA -0.307 4.010 4.320 -0.004 0.000 0.220 62 A C 2.128 179.488 177.584 -0.374 0.000 1.170 62 A CA 2.031 53.778 52.037 -0.484 0.000 0.636 62 A CB -0.643 17.868 19.000 -0.816 0.000 0.810 62 A HN 0.549 nan 8.150 nan 0.000 0.448 63 D N -0.209 120.029 120.400 -0.271 0.000 2.144 63 D HA -0.106 4.531 4.640 -0.004 0.000 0.199 63 D C 1.883 178.128 176.300 -0.091 0.000 0.984 63 D CA 1.529 55.435 54.000 -0.156 0.000 0.834 63 D CB -0.034 40.698 40.800 -0.113 0.000 0.955 63 D HN 0.224 nan 8.370 nan 0.000 0.465 64 V N 1.050 120.910 119.914 -0.090 0.000 2.809 64 V HA -0.106 4.012 4.120 -0.004 0.000 0.256 64 V C 2.537 178.625 176.094 -0.010 0.000 1.080 64 V CA 1.192 63.481 62.300 -0.018 0.000 1.102 64 V CB -0.654 31.172 31.823 0.006 0.000 0.705 64 V HN 0.185 nan 8.190 nan 0.000 0.475 65 A N 0.462 123.259 122.820 -0.038 0.000 2.131 65 A HA -0.107 4.210 4.320 -0.004 0.000 0.220 65 A C 2.330 179.928 177.584 0.022 0.000 1.158 65 A CA 1.731 53.769 52.037 0.001 0.000 0.665 65 A CB -0.481 18.535 19.000 0.027 0.000 0.795 65 A HN 0.586 nan 8.150 nan 0.000 0.460 66 A N -0.434 122.395 122.820 0.015 0.000 2.119 66 A HA 0.462 4.779 4.320 -0.004 0.000 0.217 66 A C 1.485 179.094 177.584 0.042 0.000 1.153 66 A CA 0.895 52.949 52.037 0.029 0.000 0.692 66 A CB -0.803 18.211 19.000 0.023 0.000 0.799 66 A HN 1.016 nan 8.150 nan 0.000 0.458 67 A N -0.060 122.789 122.820 0.048 0.000 2.406 67 A HA 0.315 4.633 4.320 -0.004 0.000 0.243 67 A C 0.702 178.323 177.584 0.061 0.000 1.082 67 A CA 0.259 52.337 52.037 0.068 0.000 0.786 67 A CB 0.228 19.277 19.000 0.082 0.000 1.029 67 A HN 0.361 nan 8.150 nan 0.000 0.495 68 D N -0.873 119.574 120.400 0.079 0.000 2.213 68 D HA 0.055 4.692 4.640 -0.004 0.000 0.205 68 D C -0.121 176.211 176.300 0.054 0.000 0.961 68 D CA 1.081 55.123 54.000 0.071 0.000 0.853 68 D CB 0.146 41.001 40.800 0.093 0.000 0.967 68 D HN 0.266 nan 8.370 nan 0.000 0.496 69 L N 1.230 122.485 121.223 0.052 0.000 2.406 69 L HA 0.398 4.735 4.340 -0.004 0.000 0.270 69 L C -1.404 175.419 176.870 -0.079 0.000 0.982 69 L CA -0.466 54.366 54.840 -0.013 0.000 0.843 69 L CB 1.494 43.574 42.059 0.036 0.000 1.225 69 L HN -0.211 nan 8.230 nan 0.000 0.412 70 I N 5.035 125.515 120.570 -0.150 0.000 2.362 70 I HA 0.383 4.550 4.170 -0.004 0.000 0.289 70 I C -0.308 175.632 176.117 -0.295 0.000 0.994 70 I CA -0.610 60.612 61.300 -0.131 0.000 1.158 70 I CB 1.051 39.017 38.000 -0.057 0.000 1.315 70 I HN 0.505 nan 8.210 nan 0.000 0.451 71 H N 7.051 125.997 119.070 -0.208 0.000 2.467 71 H HA 0.581 5.137 4.556 0.001 0.000 0.331 71 H C -0.572 174.426 175.328 -0.551 0.000 1.120 71 H CA -0.415 55.368 56.048 -0.442 0.000 1.270 71 H CB 2.353 31.628 29.762 -0.812 0.000 1.466 71 H HN 0.398 nan 8.280 nan 0.000 0.504 72 I N 2.217 122.615 120.570 -0.286 0.000 2.478 72 I HA 0.124 4.291 4.170 -0.004 0.000 0.287 72 I C -0.420 175.666 176.117 -0.052 0.000 1.042 72 I CA -0.319 60.888 61.300 -0.155 0.000 1.067 72 I CB 2.057 40.002 38.000 -0.092 0.000 1.233 72 I HN 0.442 nan 8.210 nan 0.000 0.431 73 T N 5.837 120.425 114.554 0.056 0.000 3.068 73 T HA 0.472 4.819 4.350 -0.004 0.000 0.364 73 T C -0.171 174.595 174.700 0.110 0.000 1.161 73 T CA -0.505 61.672 62.100 0.129 0.000 1.155 73 T CB 0.887 69.891 68.868 0.227 0.000 1.060 73 T HN 0.399 nan 8.240 nan 0.000 0.513 74 V N 1.268 121.226 119.914 0.073 0.000 3.182 74 V HA 0.676 4.793 4.120 -0.004 0.000 0.311 74 V C 1.327 177.450 176.094 0.048 0.000 1.221 74 V CA -1.042 61.294 62.300 0.061 0.000 1.060 74 V CB 1.118 32.975 31.823 0.056 0.000 1.164 74 V HN 0.465 nan 8.190 nan 0.000 0.466 75 L N 1.209 122.456 121.223 0.040 0.000 1.989 75 L HA 0.116 4.453 4.340 -0.004 0.000 0.211 75 L C 0.715 177.602 176.870 0.028 0.000 1.071 75 L CA 2.786 57.645 54.840 0.032 0.000 0.749 75 L CB -0.629 41.445 42.059 0.025 0.000 0.890 75 L HN 1.182 nan 8.230 nan 0.000 0.431 76 D N -4.778 115.637 120.400 0.026 0.000 2.677 76 D HA 0.173 4.810 4.640 -0.004 0.000 0.298 76 D C 0.345 176.657 176.300 0.019 0.000 1.250 76 D CA -0.330 53.683 54.000 0.021 0.000 0.888 76 D CB -0.038 40.771 40.800 0.016 0.000 1.397 76 D HN -0.151 nan 8.370 nan 0.000 0.461 77 D N -0.036 120.374 120.400 0.016 0.000 2.116 77 D HA -0.115 4.523 4.640 -0.004 0.000 0.193 77 D C 2.021 178.329 176.300 0.012 0.000 0.998 77 D CA 2.784 56.792 54.000 0.013 0.000 0.836 77 D CB -0.436 40.371 40.800 0.011 0.000 0.951 77 D HN 0.504 nan 8.370 nan 0.000 0.449 78 A N 0.623 123.450 122.820 0.012 0.000 1.892 78 A HA -0.321 3.997 4.320 -0.004 0.000 0.218 78 A C 2.106 179.699 177.584 0.015 0.000 1.188 78 A CA 1.860 53.904 52.037 0.012 0.000 0.631 78 A CB -0.760 18.247 19.000 0.012 0.000 0.822 78 A HN 0.246 nan 8.150 nan 0.000 0.447 79 Q N -0.725 119.087 119.800 0.019 0.000 2.119 79 Q HA -0.098 4.240 4.340 -0.004 0.000 0.201 79 Q C 2.190 178.204 176.000 0.023 0.000 0.972 79 Q CA 1.491 57.309 55.803 0.025 0.000 0.847 79 Q CB -0.322 28.435 28.738 0.032 0.000 0.903 79 Q HN 0.527 nan 8.270 nan 0.000 0.433 80 V N 0.984 120.909 119.914 0.018 0.000 2.295 80 V HA -0.289 3.829 4.120 -0.004 0.000 0.246 80 V C 2.199 178.297 176.094 0.006 0.000 1.049 80 V CA 1.858 64.165 62.300 0.010 0.000 1.024 80 V CB -0.501 31.325 31.823 0.005 0.000 0.648 80 V HN 0.311 nan 8.190 nan 0.000 0.447 81 R N 0.133 120.637 120.500 0.007 0.000 2.083 81 R HA -0.179 4.158 4.340 -0.004 0.000 0.237 81 R C 2.563 178.867 176.300 0.006 0.000 1.137 81 R CA 1.956 58.059 56.100 0.005 0.000 0.951 81 R CB -0.743 29.560 30.300 0.005 0.000 0.851 81 R HN 0.703 nan 8.270 nan 0.000 0.434 82 E N 0.825 121.032 120.200 0.011 0.000 2.049 82 E HA -0.157 4.190 4.350 -0.004 0.000 0.198 82 E C 2.106 178.715 176.600 0.015 0.000 1.007 82 E CA 1.916 58.324 56.400 0.014 0.000 0.809 82 E CB -0.962 28.750 29.700 0.020 0.000 0.749 82 E HN 0.186 nan 8.360 nan 0.000 0.450 83 V N 0.641 120.565 119.914 0.017 0.000 2.307 83 V HA -0.224 3.893 4.120 -0.004 0.000 0.245 83 V C 2.699 178.797 176.094 0.005 0.000 1.045 83 V CA 1.689 63.998 62.300 0.015 0.000 1.024 83 V CB -0.285 31.552 31.823 0.024 0.000 0.651 83 V HN 0.495 nan 8.190 nan 0.000 0.449 84 V N 1.053 120.967 119.914 0.000 0.000 2.332 84 V HA -0.209 3.908 4.120 -0.004 0.000 0.248 84 V C 2.657 178.750 176.094 -0.001 0.000 1.055 84 V CA 2.234 64.531 62.300 -0.006 0.000 1.038 84 V CB -1.459 30.358 31.823 -0.011 0.000 0.651 84 V HN 0.620 nan 8.190 nan 0.000 0.450 85 G N -0.505 108.296 108.800 0.002 0.000 2.442 85 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.219 85 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.219 85 G C 1.522 176.430 174.900 0.013 0.000 1.141 85 G CA 1.117 46.218 45.100 0.001 0.000 0.763 85 G HN 0.540 nan 8.290 nan 0.000 0.554 86 E N 0.350 120.565 120.200 0.026 0.000 2.072 86 E HA 0.036 4.384 4.350 -0.004 0.000 0.190 86 E C 2.537 179.205 176.600 0.114 0.000 0.982 86 E CA 0.509 56.945 56.400 0.059 0.000 0.803 86 E CB -0.397 29.318 29.700 0.026 0.000 0.755 86 E HN 0.427 nan 8.360 nan 0.000 0.453 87 L N -0.060 121.199 121.223 0.060 0.000 2.083 87 L HA -0.115 4.222 4.340 -0.004 0.000 0.209 87 L C 2.471 179.386 176.870 0.075 0.000 1.083 87 L CA 1.079 55.959 54.840 0.068 0.000 0.752 87 L CB -0.572 41.496 42.059 0.015 0.000 0.899 87 L HN 0.197 nan 8.230 nan 0.000 0.433 88 A N 0.387 123.223 122.820 0.026 0.000 1.972 88 A HA -0.128 4.190 4.320 -0.004 0.000 0.219 88 A C 2.380 179.935 177.584 -0.049 0.000 1.169 88 A CA 1.594 53.623 52.037 -0.013 0.000 0.635 88 A CB -1.147 17.838 19.000 -0.026 0.000 0.810 88 A HN 0.452 nan 8.150 nan 0.000 0.446 89 G N -1.727 107.024 108.800 -0.083 0.000 2.470 89 G HA2 -0.111 3.846 3.960 -0.004 0.000 0.220 89 G HA3 -0.111 3.846 3.960 -0.004 0.000 0.220 89 G C 1.160 175.772 174.900 -0.479 0.000 1.121 89 G CA 1.390 46.309 45.100 -0.301 0.000 0.766 89 G HN 0.759 nan 8.290 nan 0.000 0.553 90 H N -0.779 118.275 119.070 -0.027 0.000 3.205 90 H HA 0.518 5.072 4.556 -0.003 0.000 0.252 90 H C 1.445 176.760 175.328 -0.021 0.000 1.015 90 H CA -0.170 55.864 56.048 -0.024 0.000 1.192 90 H CB 0.344 30.090 29.762 -0.026 0.000 1.474 90 H HN 0.333 nan 8.280 nan 0.000 0.484 91 A N 1.841 124.708 122.820 0.079 0.000 2.520 91 A HA 0.444 4.762 4.320 -0.004 0.000 0.245 91 A C 0.810 178.402 177.584 0.013 0.000 1.072 91 A CA 0.229 52.289 52.037 0.037 0.000 0.761 91 A CB -0.436 18.571 19.000 0.012 0.000 1.004 91 A HN 0.515 nan 8.150 nan 0.000 0.499 92 K N 3.565 123.975 120.400 0.018 0.000 2.168 92 K HA 0.547 4.865 4.320 -0.004 0.000 0.258 92 K C -2.638 173.960 176.600 -0.004 0.000 1.010 92 K CA -1.550 54.742 56.287 0.009 0.000 0.929 92 K CB -0.787 31.724 32.500 0.019 0.000 0.998 92 K HN 0.661 nan 8.250 nan 0.000 0.479 93 P HA 0.198 nan 4.420 nan 0.000 0.265 93 P C 0.909 178.216 177.300 0.012 0.000 1.193 93 P CA 1.629 64.718 63.100 -0.019 0.000 0.765 93 P CB 0.835 32.529 31.700 -0.011 0.000 0.823 94 G N 1.451 110.263 108.800 0.021 0.000 2.213 94 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.236 94 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.236 94 G C 0.316 175.298 174.900 0.137 0.000 0.991 94 G CA -0.040 45.134 45.100 0.123 0.000 0.629 94 G HN 0.598 nan 8.290 nan 0.000 0.517 95 T N 1.461 116.051 114.554 0.059 0.000 2.928 95 T HA 0.444 4.792 4.350 -0.004 0.000 0.305 95 T C 0.535 175.279 174.700 0.073 0.000 1.035 95 T CA 0.335 62.465 62.100 0.050 0.000 1.145 95 T CB 2.101 70.979 68.868 0.016 0.000 0.963 95 T HN 0.522 nan 8.240 nan 0.000 0.545 96 V N 4.913 124.864 119.914 0.061 0.000 2.532 96 V HA 0.491 4.608 4.120 -0.004 0.000 0.295 96 V C 0.145 176.231 176.094 -0.013 0.000 1.041 96 V CA -0.778 61.553 62.300 0.053 0.000 0.926 96 V CB 1.487 33.323 31.823 0.021 0.000 0.992 96 V HN 0.741 nan 8.190 nan 0.000 0.457 97 I N 3.708 124.268 120.570 -0.016 0.000 2.410 97 I HA 0.649 4.817 4.170 -0.004 0.000 0.286 97 I C 0.085 176.155 176.117 -0.079 0.000 1.009 97 I CA -0.539 60.721 61.300 -0.066 0.000 1.111 97 I CB 1.737 39.708 38.000 -0.048 0.000 1.262 97 I HN 0.668 nan 8.210 nan 0.000 0.443 98 A N 7.903 130.625 122.820 -0.164 0.000 2.288 98 A HA 0.807 5.124 4.320 -0.004 0.000 0.320 98 A C -0.559 176.777 177.584 -0.413 0.000 1.217 98 A CA -0.420 51.498 52.037 -0.199 0.000 0.840 98 A CB 0.542 19.491 19.000 -0.086 0.000 1.179 98 A HN 0.697 nan 8.150 nan 0.000 0.504 99 I N 3.006 123.371 120.570 -0.341 0.000 2.339 99 I HA 0.315 4.483 4.170 -0.004 0.000 0.290 99 I C 0.425 176.346 176.117 -0.327 0.000 0.994 99 I CA -0.424 60.704 61.300 -0.287 0.000 1.191 99 I CB 1.176 39.113 38.000 -0.104 0.000 1.343 99 I HN 0.764 nan 8.210 nan 0.000 0.458 100 H N 2.944 122.013 119.070 -0.002 0.000 2.750 100 H HA 0.175 4.730 4.556 -0.001 0.000 0.263 100 H C 0.869 176.214 175.328 0.027 0.000 0.964 100 H CA 0.073 56.127 56.048 0.009 0.000 1.205 100 H CB 0.509 30.237 29.762 -0.057 0.000 1.454 100 H HN 0.588 nan 8.280 nan 0.000 0.503 101 S N 0.546 116.315 115.700 0.115 0.000 2.713 101 S HA 0.232 4.699 4.470 -0.004 0.000 0.277 101 S C 0.427 175.068 174.600 0.069 0.000 1.168 101 S CA -0.695 57.559 58.200 0.090 0.000 0.994 101 S CB 1.372 64.616 63.200 0.074 0.000 1.054 101 S HN 0.003 nan 8.310 nan 0.000 0.555 102 T N 2.077 116.669 114.554 0.062 0.000 2.799 102 T HA 0.467 4.814 4.350 -0.004 0.000 0.296 102 T C 0.131 174.854 174.700 0.038 0.000 0.947 102 T CA -0.049 62.084 62.100 0.053 0.000 1.141 102 T CB -1.023 67.875 68.868 0.049 0.000 0.891 102 T HN 0.614 nan 8.240 nan 0.000 0.533 103 I N -0.798 119.794 120.570 0.036 0.000 2.994 103 I HA 0.655 4.822 4.170 -0.004 0.000 0.306 103 I C -0.261 175.871 176.117 0.026 0.000 1.195 103 I CA -1.182 60.134 61.300 0.027 0.000 1.001 103 I CB 2.140 40.153 38.000 0.022 0.000 1.244 103 I HN 0.272 nan 8.210 nan 0.000 0.437 104 S N 2.212 117.924 115.700 0.020 0.000 2.576 104 S HA 0.035 4.502 4.470 -0.004 0.000 0.276 104 S C 0.854 175.466 174.600 0.020 0.000 1.339 104 S CA -0.068 58.143 58.200 0.018 0.000 1.039 104 S CB 0.852 64.060 63.200 0.013 0.000 0.902 104 S HN 0.887 nan 8.310 nan 0.000 0.516 105 D N 2.167 122.579 120.400 0.020 0.000 2.178 105 D HA -0.171 4.467 4.640 -0.004 0.000 0.201 105 D C 1.699 178.009 176.300 0.016 0.000 0.980 105 D CA 1.775 55.787 54.000 0.020 0.000 0.842 105 D CB -0.992 39.820 40.800 0.019 0.000 0.948 105 D HN 0.637 nan 8.370 nan 0.000 0.472 106 T N -2.225 112.337 114.554 0.013 0.000 2.881 106 T HA -0.130 4.218 4.350 -0.004 0.000 0.270 106 T C 1.990 176.696 174.700 0.010 0.000 1.068 106 T CA 1.777 63.884 62.100 0.010 0.000 1.131 106 T CB -0.965 67.908 68.868 0.008 0.000 0.871 106 T HN 0.095 nan 8.240 nan 0.000 0.479 107 T N 2.055 116.616 114.554 0.011 0.000 2.746 107 T HA 0.104 4.451 4.350 -0.004 0.000 0.267 107 T C 2.477 177.182 174.700 0.010 0.000 1.039 107 T CA 1.211 63.317 62.100 0.009 0.000 1.142 107 T CB -0.728 68.146 68.868 0.010 0.000 0.866 107 T HN 0.615 nan 8.240 nan 0.000 0.444 108 A N 0.995 123.823 122.820 0.014 0.000 1.873 108 A HA -0.023 4.294 4.320 -0.004 0.000 0.215 108 A C 2.583 180.178 177.584 0.018 0.000 1.186 108 A CA 1.243 53.290 52.037 0.017 0.000 0.616 108 A CB -1.013 18.002 19.000 0.024 0.000 0.823 108 A HN 0.340 nan 8.150 nan 0.000 0.442 109 V N -0.100 119.824 119.914 0.016 0.000 2.332 109 V HA -0.292 3.825 4.120 -0.004 0.000 0.248 109 V C 2.486 178.587 176.094 0.012 0.000 1.055 109 V CA 2.452 64.761 62.300 0.015 0.000 1.038 109 V CB -0.749 31.081 31.823 0.012 0.000 0.651 109 V HN 0.687 nan 8.190 nan 0.000 0.450 110 E N -0.228 119.978 120.200 0.009 0.000 2.028 110 E HA -0.163 4.184 4.350 -0.004 0.000 0.191 110 E C 2.252 178.854 176.600 0.003 0.000 0.988 110 E CA 1.215 57.618 56.400 0.005 0.000 0.799 110 E CB -0.129 29.573 29.700 0.004 0.000 0.755 110 E HN 0.501 nan 8.360 nan 0.000 0.447 111 L N 0.188 121.413 121.223 0.003 0.000 2.056 111 L HA -0.163 4.175 4.340 -0.004 0.000 0.207 111 L C 2.570 179.439 176.870 -0.001 0.000 1.078 111 L CA 0.991 55.830 54.840 -0.001 0.000 0.749 111 L CB -0.442 41.615 42.059 -0.003 0.000 0.901 111 L HN 0.194 nan 8.230 nan 0.000 0.433 112 A N -0.121 122.704 122.820 0.009 0.000 1.908 112 A HA -0.251 4.067 4.320 -0.004 0.000 0.218 112 A C 2.472 180.063 177.584 0.011 0.000 1.181 112 A CA 1.712 53.760 52.037 0.017 0.000 0.627 112 A CB -0.603 18.418 19.000 0.034 0.000 0.818 112 A HN 0.310 nan 8.150 nan 0.000 0.445 113 R N -0.390 120.116 120.500 0.009 0.000 2.081 113 R HA -0.161 4.176 4.340 -0.004 0.000 0.235 113 R C 1.138 177.436 176.300 -0.004 0.000 1.131 113 R CA 1.902 58.006 56.100 0.006 0.000 0.960 113 R CB -0.407 29.897 30.300 0.006 0.000 0.856 113 R HN 0.448 nan 8.270 nan 0.000 0.436 114 D N 0.240 120.636 120.400 -0.008 0.000 2.224 114 D HA -0.079 4.559 4.640 -0.004 0.000 0.205 114 D C 1.640 177.925 176.300 -0.025 0.000 0.965 114 D CA 0.845 54.837 54.000 -0.014 0.000 0.852 114 D CB 0.141 40.933 40.800 -0.013 0.000 0.947 114 D HN 0.283 nan 8.370 nan 0.000 0.494 115 L N 0.002 121.206 121.223 -0.031 0.000 2.590 115 L HA 0.136 4.473 4.340 -0.004 0.000 0.227 115 L C 2.136 178.957 176.870 -0.081 0.000 1.099 115 L CA -0.015 54.793 54.840 -0.054 0.000 0.872 115 L CB 0.237 42.263 42.059 -0.055 0.000 1.088 115 L HN -0.118 nan 8.230 nan 0.000 0.479 116 K N 1.415 121.781 120.400 -0.056 0.000 2.063 116 K HA -0.199 4.119 4.320 -0.004 0.000 0.208 116 K C 1.991 178.552 176.600 -0.065 0.000 1.048 116 K CA 1.569 57.821 56.287 -0.057 0.000 0.928 116 K CB -0.018 32.483 32.500 0.001 0.000 0.713 116 K HN 0.268 nan 8.250 nan 0.000 0.442 117 A N 0.903 123.696 122.820 -0.045 0.000 2.067 117 A HA -0.054 4.263 4.320 -0.004 0.000 0.219 117 A C 1.658 179.212 177.584 -0.050 0.000 1.158 117 A CA 0.924 52.940 52.037 -0.036 0.000 0.661 117 A CB -0.147 18.838 19.000 -0.025 0.000 0.801 117 A HN 0.170 nan 8.150 nan 0.000 0.452 118 R N -0.694 119.763 120.500 -0.072 0.000 2.426 118 R HA 0.133 4.471 4.340 -0.004 0.000 0.263 118 R C -0.485 175.743 176.300 -0.121 0.000 0.961 118 R CA 0.391 56.444 56.100 -0.079 0.000 1.086 118 R CB -0.897 29.361 30.300 -0.070 0.000 1.186 118 R HN 0.509 nan 8.270 nan 0.000 0.537 119 D N -0.120 120.173 120.400 -0.178 0.000 2.981 119 D HA -0.174 4.463 4.640 -0.004 0.000 0.223 119 D C -0.873 175.114 176.300 -0.521 0.000 1.151 119 D CA 0.663 54.481 54.000 -0.304 0.000 0.827 119 D CB -0.799 39.931 40.800 -0.116 0.000 1.101 119 D HN 0.267 nan 8.370 nan 0.000 0.426 120 I N 1.453 121.767 120.570 -0.426 0.000 2.328 120 I HA 0.174 4.341 4.170 -0.004 0.000 0.287 120 I C 0.204 176.125 176.117 -0.327 0.000 1.012 120 I CA -0.669 60.442 61.300 -0.314 0.000 1.195 120 I CB 0.991 38.905 38.000 -0.142 0.000 1.350 120 I HN 0.025 nan 8.210 nan 0.000 0.464 121 H N 6.948 126.009 119.070 -0.015 0.000 2.640 121 H HA 0.366 4.919 4.556 -0.005 0.000 0.297 121 H C -0.014 175.304 175.328 -0.017 0.000 1.073 121 H CA -0.530 55.509 56.048 -0.014 0.000 1.305 121 H CB 1.523 31.274 29.762 -0.018 0.000 1.404 121 H HN 0.331 nan 8.280 nan 0.000 0.459 122 I N 4.058 124.676 120.570 0.080 0.000 2.428 122 I HA 0.096 4.263 4.170 -0.004 0.000 0.289 122 I C 0.423 176.575 176.117 0.059 0.000 1.019 122 I CA -0.309 61.017 61.300 0.043 0.000 1.351 122 I CB 1.484 39.496 38.000 0.020 0.000 1.412 122 I HN 0.218 nan 8.210 nan 0.000 0.513 123 V N 5.725 125.665 119.914 0.043 0.000 2.623 123 V HA 0.229 4.346 4.120 -0.004 0.000 0.304 123 V C -0.726 175.400 176.094 0.054 0.000 1.054 123 V CA -0.896 61.445 62.300 0.070 0.000 0.882 123 V CB 2.382 34.259 31.823 0.090 0.000 1.002 123 V HN 0.760 nan 8.190 nan 0.000 0.424 124 D N 4.284 124.729 120.400 0.075 0.000 2.274 124 D HA 0.556 5.193 4.640 -0.004 0.000 0.239 124 D C -0.068 176.315 176.300 0.138 0.000 1.104 124 D CA -0.593 53.445 54.000 0.063 0.000 0.840 124 D CB 2.093 42.925 40.800 0.054 0.000 1.100 124 D HN 0.600 nan 8.370 nan 0.000 0.477 125 A N 3.797 126.697 122.820 0.133 0.000 3.355 125 A HA 0.380 4.697 4.320 -0.004 0.000 0.290 125 A C -2.596 175.201 177.584 0.355 0.000 0.973 125 A CA -1.131 51.094 52.037 0.314 0.000 0.933 125 A CB 0.424 19.731 19.000 0.512 0.000 1.138 125 A HN 0.438 nan 8.150 nan 0.000 0.490 126 P HA 0.260 nan 4.420 nan 0.000 0.268 126 P C 0.204 177.643 177.300 0.232 0.000 1.208 126 P CA 0.445 63.674 63.100 0.214 0.000 0.777 126 P CB 1.181 32.968 31.700 0.145 0.000 0.875 127 V N -1.876 118.147 119.914 0.182 0.000 3.046 127 V HA 0.927 5.044 4.120 -0.004 0.000 0.316 127 V C -0.455 175.701 176.094 0.103 0.000 1.104 127 V CA -0.942 61.452 62.300 0.155 0.000 1.006 127 V CB 1.758 33.649 31.823 0.113 0.000 1.058 127 V HN 0.733 nan 8.190 nan 0.000 0.440 128 S N 0.578 116.331 115.700 0.088 0.000 2.543 128 S HA 0.811 5.279 4.470 -0.004 0.000 0.274 128 S C -0.555 174.072 174.600 0.045 0.000 1.149 128 S CA 0.147 58.378 58.200 0.051 0.000 0.866 128 S CB 1.478 64.698 63.200 0.035 0.000 1.111 128 S HN 2.120 nan 8.310 nan 0.000 0.457 129 G N 0.981 109.798 108.800 0.027 0.000 2.683 129 G HA2 0.733 4.690 3.960 -0.004 0.000 0.299 129 G HA3 0.733 4.690 3.960 -0.004 0.000 0.299 129 G C 0.084 174.996 174.900 0.019 0.000 1.432 129 G CA -0.107 45.005 45.100 0.019 0.000 0.978 129 G HN 1.635 nan 8.290 nan 0.000 0.513 130 G N -0.171 108.641 108.800 0.020 0.000 2.697 130 G HA2 0.434 4.391 3.960 -0.004 0.000 0.684 130 G HA3 0.434 4.391 3.960 -0.004 0.000 0.684 130 G C 0.766 175.665 174.900 -0.000 0.000 1.274 130 G CA 0.168 45.277 45.100 0.014 0.000 0.806 130 G HN 1.727 nan 8.290 nan 0.000 0.644 131 A N 1.175 123.991 122.820 -0.007 0.000 1.883 131 A HA 0.271 4.588 4.320 -0.004 0.000 0.217 131 A C 2.951 180.518 177.584 -0.028 0.000 1.186 131 A CA 3.409 55.431 52.037 -0.025 0.000 0.624 131 A CB -0.882 18.103 19.000 -0.024 0.000 0.822 131 A HN 2.516 nan 8.150 nan 0.000 0.444 132 A N -0.142 122.668 122.820 -0.016 0.000 1.883 132 A HA 0.092 4.409 4.320 -0.004 0.000 0.217 132 A C 2.540 180.116 177.584 -0.014 0.000 1.186 132 A CA 2.418 54.446 52.037 -0.015 0.000 0.624 132 A CB -1.139 17.857 19.000 -0.008 0.000 0.822 132 A HN 1.160 nan 8.150 nan 0.000 0.444 133 A N -0.233 122.583 122.820 -0.007 0.000 1.902 133 A HA 0.134 4.451 4.320 -0.004 0.000 0.217 133 A C 2.519 180.102 177.584 -0.002 0.000 1.181 133 A CA 2.216 54.252 52.037 -0.001 0.000 0.623 133 A CB -1.073 17.932 19.000 0.009 0.000 0.818 133 A HN 1.126 nan 8.150 nan 0.000 0.443 134 A N 0.033 122.844 122.820 -0.014 0.000 1.883 134 A HA 0.067 4.384 4.320 -0.004 0.000 0.217 134 A C 2.545 180.100 177.584 -0.049 0.000 1.186 134 A CA 2.448 54.463 52.037 -0.037 0.000 0.624 134 A CB -1.191 17.759 19.000 -0.084 0.000 0.822 134 A HN 1.181 nan 8.150 nan 0.000 0.444 135 A N -0.446 122.343 122.820 -0.051 0.000 1.940 135 A HA -0.191 4.126 4.320 -0.004 0.000 0.219 135 A C 2.207 179.770 177.584 -0.035 0.000 1.176 135 A CA 1.641 53.649 52.037 -0.048 0.000 0.631 135 A CB -0.421 18.555 19.000 -0.040 0.000 0.814 135 A HN 0.571 nan 8.150 nan 0.000 0.446 136 R N -1.665 118.819 120.500 -0.027 0.000 2.300 136 R HA 0.212 4.549 4.340 -0.004 0.000 0.199 136 R C 1.060 177.337 176.300 -0.039 0.000 0.920 136 R CA 0.507 56.592 56.100 -0.026 0.000 1.046 136 R CB -0.025 30.266 30.300 -0.016 0.000 0.984 136 R HN 0.711 nan 8.270 nan 0.000 0.493 137 G N 2.083 110.865 108.800 -0.030 0.000 2.212 137 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.255 137 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.255 137 G C 0.163 175.052 174.900 -0.018 0.000 1.062 137 G CA 0.036 45.120 45.100 -0.027 0.000 0.815 137 G HN 0.356 nan 8.290 nan 0.000 0.497 138 E N -0.548 119.654 120.200 0.004 0.000 2.558 138 E HA 0.231 4.578 4.350 -0.004 0.000 0.205 138 E C 1.376 177.988 176.600 0.019 0.000 1.006 138 E CA -0.319 56.082 56.400 0.000 0.000 0.961 138 E CB 0.626 30.325 29.700 -0.002 0.000 1.044 138 E HN 0.612 nan 8.360 nan 0.000 0.465 139 L N 1.175 122.432 121.223 0.056 0.000 2.473 139 L HA 0.165 4.502 4.340 -0.004 0.000 0.268 139 L C 0.568 177.473 176.870 0.059 0.000 1.215 139 L CA -0.264 54.627 54.840 0.084 0.000 0.823 139 L CB 0.426 42.594 42.059 0.181 0.000 1.099 139 L HN -0.002 nan 8.230 nan 0.000 0.483 140 A N 1.295 124.156 122.820 0.068 0.000 2.301 140 A HA 0.606 4.924 4.320 -0.004 0.000 0.312 140 A C -0.259 177.399 177.584 0.123 0.000 1.182 140 A CA -0.278 51.799 52.037 0.067 0.000 0.826 140 A CB 1.290 20.322 19.000 0.053 0.000 1.134 140 A HN 0.596 nan 8.150 nan 0.000 0.501 141 T N 2.145 116.780 114.554 0.135 0.000 2.893 141 T HA 0.628 4.975 4.350 -0.004 0.000 0.293 141 T C -0.844 173.991 174.700 0.225 0.000 1.027 141 T CA -0.417 61.819 62.100 0.227 0.000 0.988 141 T CB 0.451 69.513 68.868 0.324 0.000 1.043 141 T HN 0.545 nan 8.240 nan 0.000 0.461 142 M N 4.397 124.135 119.600 0.229 0.000 2.078 142 M HA 0.521 4.999 4.480 -0.004 0.000 0.320 142 M C -1.098 175.342 176.300 0.232 0.000 0.969 142 M CA -0.762 54.651 55.300 0.189 0.000 0.929 142 M CB 1.881 34.556 32.600 0.124 0.000 1.504 142 M HN 0.242 nan 8.290 nan 0.000 0.419 143 V N 2.184 122.255 119.914 0.262 0.000 2.417 143 V HA 0.735 4.852 4.120 -0.004 0.000 0.291 143 V C 0.397 176.627 176.094 0.227 0.000 1.024 143 V CA -0.809 61.681 62.300 0.318 0.000 0.861 143 V CB 1.684 33.789 31.823 0.469 0.000 0.985 143 V HN 0.954 nan 8.190 nan 0.000 0.436 144 G N 2.984 111.892 108.800 0.180 0.000 2.335 144 G HA2 0.765 4.723 3.960 -0.004 0.000 0.314 144 G HA3 0.765 4.723 3.960 -0.004 0.000 0.314 144 G C -0.389 174.603 174.900 0.153 0.000 1.129 144 G CA 0.185 45.361 45.100 0.128 0.000 0.912 144 G HN 1.263 nan 8.290 nan 0.000 0.443 145 A N 2.499 125.434 122.820 0.193 0.000 2.586 145 A HA 0.618 4.935 4.320 -0.004 0.000 0.291 145 A C -0.952 176.730 177.584 0.162 0.000 1.062 145 A CA -0.794 51.331 52.037 0.147 0.000 0.666 145 A CB 0.917 19.983 19.000 0.110 0.000 1.281 145 A HN 0.676 nan 8.150 nan 0.000 0.421 146 D N -0.383 120.058 120.400 0.068 0.000 2.443 146 D HA 0.288 4.925 4.640 -0.004 0.000 0.239 146 D C 1.336 177.628 176.300 -0.014 0.000 1.136 146 D CA 0.184 54.204 54.000 0.033 0.000 0.879 146 D CB 0.825 41.612 40.800 -0.020 0.000 1.195 146 D HN 0.535 nan 8.370 nan 0.000 0.443 147 R N 2.675 123.176 120.500 0.001 0.000 2.103 147 R HA -0.204 4.133 4.340 -0.004 0.000 0.242 147 R C 1.687 177.938 176.300 -0.082 0.000 1.142 147 R CA 2.175 58.227 56.100 -0.080 0.000 0.960 147 R CB -0.312 29.994 30.300 0.011 0.000 0.858 147 R HN 0.723 nan 8.270 nan 0.000 0.439 148 E N -0.857 119.298 120.200 -0.075 0.000 2.058 148 E HA -0.154 4.193 4.350 -0.004 0.000 0.194 148 E C 1.744 178.252 176.600 -0.154 0.000 0.997 148 E CA 1.736 58.077 56.400 -0.099 0.000 0.801 148 E CB 0.014 29.655 29.700 -0.098 0.000 0.746 148 E HN 0.217 nan 8.360 nan 0.000 0.450 149 V N 0.430 120.222 119.914 -0.204 0.000 2.358 149 V HA -0.248 3.869 4.120 -0.004 0.000 0.246 149 V C 2.096 178.059 176.094 -0.218 0.000 1.047 149 V CA 2.009 64.156 62.300 -0.254 0.000 1.035 149 V CB -0.746 30.905 31.823 -0.287 0.000 0.658 149 V HN 0.433 nan 8.190 nan 0.000 0.452 150 Y N 1.383 121.486 120.300 -0.327 0.000 2.165 150 Y HA -0.271 4.277 4.550 -0.003 0.000 0.286 150 Y C 2.492 178.188 175.900 -0.339 0.000 1.155 150 Y CA 2.217 60.073 58.100 -0.406 0.000 1.164 150 Y CB -0.148 37.927 38.460 -0.642 0.000 0.978 150 Y HN 0.371 nan 8.280 nan 0.000 0.513 151 E N -0.573 119.487 120.200 -0.233 0.000 2.106 151 E HA -0.213 4.135 4.350 -0.004 0.000 0.192 151 E C 2.571 179.023 176.600 -0.247 0.000 0.984 151 E CA 1.277 57.541 56.400 -0.227 0.000 0.806 151 E CB -0.197 29.451 29.700 -0.087 0.000 0.750 151 E HN 0.539 nan 8.360 nan 0.000 0.458 152 R N 1.468 121.840 120.500 -0.213 0.000 2.115 152 R HA -0.039 4.298 4.340 -0.004 0.000 0.230 152 R C 2.065 178.252 176.300 -0.189 0.000 1.111 152 R CA 1.579 57.583 56.100 -0.159 0.000 0.976 152 R CB -1.256 28.970 30.300 -0.124 0.000 0.870 152 R HN 0.472 nan 8.270 nan 0.000 0.445 153 I N -3.178 117.195 120.570 -0.329 0.000 3.860 153 I HA 0.214 4.382 4.170 -0.004 0.000 0.319 153 I C 2.058 177.873 176.117 -0.503 0.000 1.279 153 I CA 0.503 61.573 61.300 -0.383 0.000 1.220 153 I CB 0.199 37.879 38.000 -0.534 0.000 1.027 153 I HN 0.172 nan 8.210 nan 0.000 0.428 154 K N 2.170 122.222 120.400 -0.580 0.000 2.032 154 K HA -0.087 4.230 4.320 -0.004 0.000 0.209 154 K C -0.479 175.978 176.600 -0.239 0.000 1.048 154 K CA 2.024 57.982 56.287 -0.548 0.000 0.927 154 K CB -0.912 31.220 32.500 -0.613 0.000 0.712 154 K HN 0.298 nan 8.250 nan 0.000 0.441 155 P HA -0.141 nan 4.420 nan 0.000 0.215 155 P C 0.926 178.233 177.300 0.011 0.000 1.153 155 P CA 1.808 64.916 63.100 0.013 0.000 0.853 155 P CB -0.055 31.708 31.700 0.105 0.000 0.788 156 A N -1.241 121.525 122.820 -0.090 0.000 1.902 156 A HA -0.197 4.120 4.320 -0.004 0.000 0.217 156 A C 1.992 179.466 177.584 -0.184 0.000 1.181 156 A CA 1.465 53.251 52.037 -0.418 0.000 0.623 156 A CB -1.784 17.083 19.000 -0.222 0.000 0.818 156 A HN 0.038 nan 8.150 nan 0.000 0.443 157 F N 0.472 120.193 119.950 -0.381 0.000 2.171 157 F HA -0.087 4.439 4.527 -0.001 0.000 0.300 157 F C 2.227 177.419 175.800 -1.014 0.000 1.090 157 F CA 1.295 58.816 58.000 -0.798 0.000 1.293 157 F CB -0.262 38.433 39.000 -0.508 0.000 1.013 157 F HN 0.107 nan 8.300 nan 0.000 0.486 158 K N -0.678 119.535 120.400 -0.312 0.000 2.362 158 K HA -0.200 4.117 4.320 -0.004 0.000 0.200 158 K C 1.853 178.358 176.600 -0.159 0.000 1.046 158 K CA 1.025 57.176 56.287 -0.227 0.000 0.952 158 K CB -0.806 31.644 32.500 -0.083 0.000 0.753 158 K HN 0.402 nan 8.250 nan 0.000 0.466 159 H N 0.100 119.044 119.070 -0.210 0.000 2.389 159 H HA -0.134 4.414 4.556 -0.013 0.000 0.299 159 H C 1.577 176.913 175.328 0.014 0.000 1.081 159 H CA 2.095 58.141 56.048 -0.003 0.000 1.345 159 H CB 0.058 29.902 29.762 0.137 0.000 1.393 159 H HN 0.393 nan 8.280 nan 0.000 0.520 160 W N -1.221 119.980 121.300 -0.166 0.000 2.998 160 W HA 0.626 5.282 4.660 -0.006 0.000 0.336 160 W C -0.550 175.872 176.519 -0.163 0.000 1.112 160 W CA 0.102 57.303 57.345 -0.239 0.000 1.682 160 W CB -0.022 29.299 29.460 -0.230 0.000 1.065 160 W HN 0.249 nan 8.180 nan 0.000 0.570 161 A N 1.049 123.600 122.820 -0.449 0.000 2.330 161 A HA 0.691 5.008 4.320 -0.004 0.000 0.313 161 A C 0.767 178.235 177.584 -0.194 0.000 1.124 161 A CA 0.114 51.965 52.037 -0.309 0.000 0.774 161 A CB 1.621 20.267 19.000 -0.591 0.000 1.198 161 A HN 0.154 nan 8.150 nan 0.000 0.465 162 A N 2.026 124.794 122.820 -0.087 0.000 2.016 162 A HA 0.390 4.708 4.320 -0.004 0.000 0.217 162 A C 0.605 178.166 177.584 -0.040 0.000 1.162 162 A CA 1.189 53.194 52.037 -0.054 0.000 0.662 162 A CB 0.007 18.992 19.000 -0.026 0.000 0.812 162 A HN 0.964 nan 8.150 nan 0.000 0.450 163 V N 0.902 120.797 119.914 -0.031 0.000 2.407 163 V HA 0.412 4.529 4.120 -0.004 0.000 0.291 163 V C -1.043 175.058 176.094 0.012 0.000 1.018 163 V CA -0.508 61.791 62.300 -0.000 0.000 0.842 163 V CB 1.593 33.427 31.823 0.018 0.000 0.996 163 V HN 0.042 nan 8.190 nan 0.000 0.426 164 V N 6.332 126.270 119.914 0.040 0.000 2.376 164 V HA 0.500 4.618 4.120 -0.004 0.000 0.287 164 V C -0.386 175.827 176.094 0.200 0.000 1.015 164 V CA -0.485 61.885 62.300 0.116 0.000 0.834 164 V CB 1.665 33.535 31.823 0.079 0.000 1.001 164 V HN 0.577 nan 8.190 nan 0.000 0.428 165 I N 3.684 124.379 120.570 0.208 0.000 2.377 165 I HA 0.324 4.491 4.170 -0.004 0.000 0.293 165 I C 0.351 176.569 176.117 0.169 0.000 0.987 165 I CA -0.402 60.992 61.300 0.157 0.000 1.185 165 I CB 1.316 39.369 38.000 0.089 0.000 1.341 165 I HN 0.671 nan 8.210 nan 0.000 0.455 166 H N 6.024 124.971 119.070 -0.205 0.000 2.911 166 H HA 0.322 4.875 4.556 -0.004 0.000 0.273 166 H C 0.637 175.819 175.328 -0.243 0.000 1.157 166 H CA -0.319 55.408 56.048 -0.534 0.000 1.402 166 H CB 1.082 30.110 29.762 -1.223 0.000 1.463 166 H HN 0.792 nan 8.280 nan 0.000 0.475 167 A N 3.770 126.483 122.820 -0.177 0.000 2.067 167 A HA 0.275 4.592 4.320 -0.004 0.000 0.217 167 A C 1.291 178.697 177.584 -0.297 0.000 1.156 167 A CA 0.977 52.912 52.037 -0.171 0.000 0.683 167 A CB 0.096 19.072 19.000 -0.040 0.000 0.808 167 A HN 0.929 nan 8.150 nan 0.000 0.455 168 G N -2.706 105.794 108.800 -0.499 0.000 2.334 168 G HA2 0.487 4.445 3.960 -0.004 0.000 0.249 168 G HA3 0.487 4.445 3.960 -0.004 0.000 0.249 168 G C -0.269 174.511 174.900 -0.200 0.000 1.327 168 G CA 0.287 45.137 45.100 -0.416 0.000 0.979 168 G HN 0.867 nan 8.290 nan 0.000 0.471 169 E N 0.482 120.636 120.200 -0.078 0.000 2.369 169 E HA 0.672 5.019 4.350 -0.004 0.000 0.255 169 E C -2.476 174.140 176.600 0.027 0.000 1.172 169 E CA -0.878 55.529 56.400 0.010 0.000 0.932 169 E CB -0.687 29.016 29.700 0.005 0.000 1.040 169 E HN 0.538 nan 8.360 nan 0.000 0.454 170 P HA 0.231 nan 4.420 nan 0.000 0.262 170 P C 0.904 178.223 177.300 0.031 0.000 1.182 170 P CA 1.985 65.114 63.100 0.048 0.000 0.761 170 P CB 0.780 32.510 31.700 0.049 0.000 0.795 171 G N 2.932 111.752 108.800 0.034 0.000 2.376 171 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.208 171 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.208 171 G C 1.232 176.145 174.900 0.021 0.000 1.032 171 G CA 0.375 45.490 45.100 0.025 0.000 0.641 171 G HN 0.613 nan 8.290 nan 0.000 0.503 172 A N 0.916 123.742 122.820 0.011 0.000 1.930 172 A HA 0.360 4.677 4.320 -0.004 0.000 0.217 172 A C 2.805 180.397 177.584 0.014 0.000 1.175 172 A CA 2.436 54.469 52.037 -0.006 0.000 0.627 172 A CB -1.104 17.866 19.000 -0.050 0.000 0.815 172 A HN 1.700 nan 8.150 nan 0.000 0.443 173 G N -0.685 108.141 108.800 0.044 0.000 2.459 173 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.217 173 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.217 173 G C 1.599 176.543 174.900 0.073 0.000 1.183 173 G CA 1.743 46.890 45.100 0.079 0.000 0.776 173 G HN 0.419 nan 8.290 nan 0.000 0.552 174 T N 0.626 115.218 114.554 0.063 0.000 2.720 174 T HA -0.117 4.231 4.350 -0.004 0.000 0.268 174 T C 2.470 177.198 174.700 0.046 0.000 1.037 174 T CA 1.336 63.469 62.100 0.057 0.000 1.144 174 T CB -0.175 68.721 68.868 0.046 0.000 0.864 174 T HN 0.266 nan 8.240 nan 0.000 0.444 175 R N 0.286 120.806 120.500 0.033 0.000 2.096 175 R HA 0.058 4.395 4.340 -0.004 0.000 0.235 175 R C 2.546 178.861 176.300 0.026 0.000 1.127 175 R CA 1.270 57.385 56.100 0.025 0.000 0.968 175 R CB -0.372 29.935 30.300 0.012 0.000 0.861 175 R HN 0.390 nan 8.270 nan 0.000 0.440 176 M N 0.940 120.556 119.600 0.027 0.000 2.132 176 M HA -0.169 4.308 4.480 -0.004 0.000 0.263 176 M C 2.315 178.638 176.300 0.038 0.000 1.065 176 M CA 1.561 56.877 55.300 0.027 0.000 1.122 176 M CB 0.004 32.620 32.600 0.026 0.000 1.365 176 M HN -0.075 nan 8.290 nan 0.000 0.411 177 K N 0.516 120.948 120.400 0.053 0.000 2.103 177 K HA -0.171 4.147 4.320 -0.004 0.000 0.207 177 K C 1.727 178.363 176.600 0.060 0.000 1.048 177 K CA 1.380 57.705 56.287 0.063 0.000 0.930 177 K CB -0.242 32.306 32.500 0.081 0.000 0.716 177 K HN 0.431 nan 8.250 nan 0.000 0.444 178 L N 0.198 121.454 121.223 0.055 0.000 2.093 178 L HA -0.121 4.216 4.340 -0.004 0.000 0.208 178 L C 2.625 179.524 176.870 0.048 0.000 1.085 178 L CA 1.024 55.898 54.840 0.057 0.000 0.755 178 L CB -0.484 41.602 42.059 0.045 0.000 0.904 178 L HN 0.221 nan 8.230 nan 0.000 0.435 179 A N -0.085 122.755 122.820 0.034 0.000 1.877 179 A HA -0.212 4.106 4.320 -0.004 0.000 0.216 179 A C 2.480 180.073 177.584 0.016 0.000 1.186 179 A CA 1.362 53.413 52.037 0.024 0.000 0.620 179 A CB -0.518 18.492 19.000 0.017 0.000 0.822 179 A HN 0.224 nan 8.150 nan 0.000 0.443 180 R N 0.210 120.718 120.500 0.014 0.000 2.073 180 R HA -0.141 4.196 4.340 -0.004 0.000 0.234 180 R C 1.383 177.662 176.300 -0.035 0.000 1.134 180 R CA 2.061 58.156 56.100 -0.009 0.000 0.952 180 R CB -0.696 29.603 30.300 -0.002 0.000 0.850 180 R HN 0.525 nan 8.270 nan 0.000 0.433 181 N N 0.535 119.238 118.700 0.005 0.000 2.409 181 N HA -0.099 4.638 4.740 -0.004 0.000 0.179 181 N C 1.614 177.181 175.510 0.095 0.000 1.032 181 N CA 0.867 53.925 53.050 0.014 0.000 0.898 181 N CB -0.269 38.316 38.487 0.164 0.000 0.971 181 N HN 0.298 nan 8.380 nan 0.000 0.441 182 M N -0.037 119.616 119.600 0.088 0.000 2.117 182 M HA -0.118 4.359 4.480 -0.004 0.000 0.262 182 M C 1.777 178.096 176.300 0.031 0.000 1.065 182 M CA 1.254 56.609 55.300 0.091 0.000 1.114 182 M CB 0.002 32.638 32.600 0.059 0.000 1.361 182 M HN 0.130 nan 8.290 nan 0.000 0.408 183 L N 0.286 121.494 121.223 -0.024 0.000 1.994 183 L HA -0.153 4.185 4.340 -0.004 0.000 0.208 183 L C 2.095 178.864 176.870 -0.169 0.000 1.071 183 L CA 2.341 57.139 54.840 -0.068 0.000 0.745 183 L CB -1.270 40.750 42.059 -0.065 0.000 0.892 183 L HN 0.312 nan 8.230 nan 0.000 0.431 184 T N -0.194 114.179 114.554 -0.302 0.000 2.607 184 T HA -0.240 4.108 4.350 -0.004 0.000 0.267 184 T C 1.677 175.898 174.700 -0.798 0.000 1.049 184 T CA 2.464 64.168 62.100 -0.659 0.000 1.162 184 T CB -0.635 67.685 68.868 -0.913 0.000 0.863 184 T HN 0.351 nan 8.240 nan 0.000 0.424 185 F N 1.088 120.868 119.950 -0.283 0.000 2.367 185 F HA 0.007 4.531 4.527 -0.005 0.000 0.298 185 F C 2.830 178.609 175.800 -0.036 0.000 1.094 185 F CA 0.561 58.474 58.000 -0.146 0.000 1.409 185 F CB -0.690 38.291 39.000 -0.031 0.000 1.064 185 F HN 0.084 nan 8.300 nan 0.000 0.528 186 T N -0.814 113.799 114.554 0.097 0.000 2.821 186 T HA -0.177 4.170 4.350 -0.004 0.000 0.267 186 T C 2.243 176.977 174.700 0.056 0.000 1.046 186 T CA 1.635 63.780 62.100 0.076 0.000 1.139 186 T CB -0.423 68.472 68.868 0.045 0.000 0.871 186 T HN 0.373 nan 8.240 nan 0.000 0.454 187 S N 0.525 116.220 115.700 -0.008 0.000 2.436 187 S HA -0.064 4.403 4.470 -0.004 0.000 0.228 187 S C 1.795 176.482 174.600 0.144 0.000 1.014 187 S CA 0.387 58.597 58.200 0.018 0.000 0.950 187 S CB -0.626 62.544 63.200 -0.048 0.000 0.784 187 S HN 0.391 nan 8.310 nan 0.000 0.504 188 Y N 2.358 122.674 120.300 0.027 0.000 2.181 188 Y HA 0.186 4.732 4.550 -0.006 0.000 0.288 188 Y C 3.053 178.990 175.900 0.062 0.000 1.146 188 Y CA -0.067 58.062 58.100 0.048 0.000 1.164 188 Y CB -1.439 37.078 38.460 0.096 0.000 0.982 188 Y HN 0.406 nan 8.280 nan 0.000 0.515 189 A N 0.052 123.016 122.820 0.240 0.000 1.902 189 A HA -0.121 4.196 4.320 -0.004 0.000 0.217 189 A C 2.547 180.193 177.584 0.103 0.000 1.181 189 A CA 2.026 54.151 52.037 0.146 0.000 0.623 189 A CB -1.126 17.946 19.000 0.121 0.000 0.818 189 A HN 0.368 nan 8.150 nan 0.000 0.443 190 A N -0.141 122.737 122.820 0.098 0.000 1.902 190 A HA 0.158 4.476 4.320 -0.004 0.000 0.217 190 A C 2.516 180.140 177.584 0.067 0.000 1.181 190 A CA 2.098 54.177 52.037 0.070 0.000 0.623 190 A CB -1.051 17.984 19.000 0.058 0.000 0.818 190 A HN 1.083 nan 8.150 nan 0.000 0.443 191 A N -0.810 122.064 122.820 0.090 0.000 1.883 191 A HA -0.217 4.101 4.320 -0.004 0.000 0.217 191 A C 2.318 179.930 177.584 0.046 0.000 1.186 191 A CA 1.825 53.904 52.037 0.071 0.000 0.624 191 A CB -1.352 17.704 19.000 0.094 0.000 0.822 191 A HN 0.623 nan 8.150 nan 0.000 0.444 192 C N -1.045 118.285 119.300 0.051 0.000 2.425 192 C HA -0.062 4.396 4.460 -0.004 0.000 0.277 192 C C 2.639 177.645 174.990 0.027 0.000 1.280 192 C CA 1.103 60.140 59.018 0.032 0.000 1.744 192 C CB -1.226 26.537 27.740 0.037 0.000 1.989 192 C HN 0.792 nan 8.230 nan 0.000 0.491 193 E N 1.138 121.359 120.200 0.034 0.000 2.085 193 E HA -0.206 4.141 4.350 -0.004 0.000 0.194 193 E C 2.204 178.815 176.600 0.019 0.000 0.994 193 E CA 1.403 57.818 56.400 0.026 0.000 0.801 193 E CB -0.182 29.536 29.700 0.030 0.000 0.743 193 E HN 0.594 nan 8.360 nan 0.000 0.453 194 A N 0.550 123.383 122.820 0.022 0.000 1.933 194 A HA -0.192 4.126 4.320 -0.004 0.000 0.218 194 A C 2.148 179.738 177.584 0.010 0.000 1.175 194 A CA 1.700 53.746 52.037 0.016 0.000 0.628 194 A CB -0.472 18.540 19.000 0.020 0.000 0.814 194 A HN 0.310 nan 8.150 nan 0.000 0.444 195 M N -0.306 119.301 119.600 0.011 0.000 2.175 195 M HA -0.101 4.377 4.480 -0.004 0.000 0.264 195 M C 2.627 178.929 176.300 0.003 0.000 1.063 195 M CA 1.902 57.205 55.300 0.005 0.000 1.119 195 M CB -0.354 32.248 32.600 0.003 0.000 1.377 195 M HN 0.460 nan 8.290 nan 0.000 0.415 196 K N 0.563 120.967 120.400 0.005 0.000 2.057 196 K HA -0.124 4.194 4.320 -0.004 0.000 0.207 196 K C 1.774 178.374 176.600 0.001 0.000 1.049 196 K CA 1.653 57.942 56.287 0.003 0.000 0.931 196 K CB -1.379 31.124 32.500 0.006 0.000 0.714 196 K HN 0.322 nan 8.250 nan 0.000 0.440 197 L N 0.340 121.564 121.223 0.001 0.000 2.027 197 L HA 0.119 4.456 4.340 -0.004 0.000 0.206 197 L C 2.795 179.663 176.870 -0.003 0.000 1.074 197 L CA 2.220 57.058 54.840 -0.002 0.000 0.745 197 L CB -0.788 41.269 42.059 -0.003 0.000 0.898 197 L HN 0.396 nan 8.230 nan 0.000 0.433 198 A N -0.658 122.161 122.820 -0.001 0.000 1.892 198 A HA -0.320 3.998 4.320 -0.004 0.000 0.218 198 A C 2.341 179.923 177.584 -0.003 0.000 1.188 198 A CA 2.090 54.125 52.037 -0.002 0.000 0.631 198 A CB -0.850 18.150 19.000 -0.000 0.000 0.822 198 A HN 0.658 nan 8.150 nan 0.000 0.447 199 E N -0.258 119.941 120.200 -0.003 0.000 2.072 199 E HA -0.091 4.256 4.350 -0.004 0.000 0.191 199 E C 2.052 178.649 176.600 -0.004 0.000 0.985 199 E CA 1.027 57.425 56.400 -0.003 0.000 0.801 199 E CB -0.290 29.409 29.700 -0.003 0.000 0.750 199 E HN 0.523 nan 8.360 nan 0.000 0.452 200 A N 0.768 123.586 122.820 -0.004 0.000 2.070 200 A HA 0.003 4.320 4.320 -0.004 0.000 0.220 200 A C 2.180 179.761 177.584 -0.006 0.000 1.159 200 A CA 1.414 53.448 52.037 -0.005 0.000 0.656 200 A CB -0.424 18.573 19.000 -0.005 0.000 0.800 200 A HN 0.379 nan 8.150 nan 0.000 0.453 201 A N -1.719 121.098 122.820 -0.006 0.000 2.251 201 A HA 0.429 4.747 4.320 -0.004 0.000 0.209 201 A C 1.661 179.242 177.584 -0.006 0.000 1.187 201 A CA 1.048 53.081 52.037 -0.006 0.000 0.823 201 A CB -0.873 18.123 19.000 -0.007 0.000 0.846 201 A HN 1.827 nan 8.150 nan 0.000 0.486 202 G N -0.944 107.852 108.800 -0.005 0.000 2.147 202 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.244 202 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.244 202 G C -0.009 174.888 174.900 -0.005 0.000 1.005 202 G CA 0.432 45.529 45.100 -0.005 0.000 0.713 202 G HN 0.444 nan 8.290 nan 0.000 0.515 203 L N -0.098 121.122 121.223 -0.005 0.000 2.375 203 L HA 0.520 4.857 4.340 -0.004 0.000 0.268 203 L C 0.374 177.241 176.870 -0.005 0.000 1.058 203 L CA -1.091 53.746 54.840 -0.005 0.000 0.803 203 L CB 0.961 43.017 42.059 -0.004 0.000 1.212 203 L HN 0.107 nan 8.230 nan 0.000 0.451 204 D N 1.305 121.702 120.400 -0.005 0.000 2.338 204 D HA 0.126 4.763 4.640 -0.004 0.000 0.255 204 D C 0.831 177.128 176.300 -0.005 0.000 1.237 204 D CA 0.079 54.076 54.000 -0.006 0.000 0.883 204 D CB 1.113 41.909 40.800 -0.007 0.000 1.087 204 D HN 0.376 nan 8.370 nan 0.000 0.485 205 L N 2.844 124.064 121.223 -0.005 0.000 2.156 205 L HA -0.139 4.199 4.340 -0.004 0.000 0.208 205 L C 2.269 179.136 176.870 -0.005 0.000 1.095 205 L CA 0.549 55.387 54.840 -0.004 0.000 0.770 205 L CB -0.282 41.774 42.059 -0.006 0.000 0.914 205 L HN 0.406 nan 8.230 nan 0.000 0.439 206 Q N 0.180 119.976 119.800 -0.006 0.000 2.167 206 Q HA -0.099 4.239 4.340 -0.004 0.000 0.202 206 Q C 2.446 178.443 176.000 -0.005 0.000 0.970 206 Q CA 1.546 57.345 55.803 -0.007 0.000 0.855 206 Q CB -0.198 28.536 28.738 -0.008 0.000 0.911 206 Q HN 0.527 nan 8.270 nan 0.000 0.438 207 A N 1.069 123.885 122.820 -0.006 0.000 1.898 207 A HA -0.147 4.170 4.320 -0.004 0.000 0.216 207 A C 2.147 179.729 177.584 -0.002 0.000 1.181 207 A CA 1.142 53.175 52.037 -0.007 0.000 0.620 207 A CB -0.644 18.350 19.000 -0.009 0.000 0.819 207 A HN 0.318 nan 8.150 nan 0.000 0.442 208 L N 0.383 121.606 121.223 0.000 0.000 2.012 208 L HA -0.087 4.250 4.340 -0.004 0.000 0.210 208 L C 2.395 179.272 176.870 0.011 0.000 1.073 208 L CA 2.552 57.395 54.840 0.005 0.000 0.748 208 L CB -1.194 40.867 42.059 0.005 0.000 0.891 208 L HN 0.306 nan 8.230 nan 0.000 0.431 209 G N -0.853 107.951 108.800 0.007 0.000 2.469 209 G HA2 -0.300 3.657 3.960 -0.004 0.000 0.219 209 G HA3 -0.300 3.657 3.960 -0.004 0.000 0.219 209 G C 1.766 176.678 174.900 0.020 0.000 1.150 209 G CA 0.938 46.044 45.100 0.010 0.000 0.763 209 G HN 0.430 nan 8.290 nan 0.000 0.561 210 R N -0.379 120.131 120.500 0.016 0.000 2.081 210 R HA -0.018 4.320 4.340 -0.004 0.000 0.235 210 R C 2.698 179.026 176.300 0.047 0.000 1.131 210 R CA 1.138 57.252 56.100 0.024 0.000 0.960 210 R CB -0.493 29.808 30.300 0.002 0.000 0.856 210 R HN 0.325 nan 8.270 nan 0.000 0.436 211 V N 0.433 120.368 119.914 0.034 0.000 2.295 211 V HA -0.217 3.901 4.120 -0.004 0.000 0.246 211 V C 2.363 178.505 176.094 0.080 0.000 1.049 211 V CA 1.583 63.915 62.300 0.053 0.000 1.024 211 V CB -0.325 31.515 31.823 0.029 0.000 0.648 211 V HN 0.116 nan 8.190 nan 0.000 0.447 212 V N -0.064 119.882 119.914 0.054 0.000 2.255 212 V HA -0.288 3.830 4.120 -0.004 0.000 0.247 212 V C 2.606 178.732 176.094 0.053 0.000 1.051 212 V CA 2.249 64.577 62.300 0.048 0.000 1.018 212 V CB -0.775 31.070 31.823 0.037 0.000 0.641 212 V HN 0.469 nan 8.190 nan 0.000 0.445 213 R N -0.959 119.576 120.500 0.059 0.000 2.075 213 R HA -0.181 4.156 4.340 -0.004 0.000 0.232 213 R C 2.345 178.684 176.300 0.065 0.000 1.126 213 R CA 1.855 57.987 56.100 0.054 0.000 0.963 213 R CB -0.542 29.787 30.300 0.049 0.000 0.858 213 R HN 0.665 nan 8.270 nan 0.000 0.435 214 H N 0.611 119.684 119.070 0.006 0.000 2.321 214 H HA -0.100 4.453 4.556 -0.005 0.000 0.300 214 H C 2.066 177.398 175.328 0.006 0.000 1.087 214 H CA 2.487 58.538 56.048 0.005 0.000 1.319 214 H CB -0.087 29.677 29.762 0.004 0.000 1.379 214 H HN 0.245 nan 8.280 nan 0.000 0.501 215 T N -2.376 112.209 114.554 0.051 0.000 2.904 215 T HA -0.095 4.252 4.350 -0.004 0.000 0.267 215 T C 1.598 176.273 174.700 -0.041 0.000 1.059 215 T CA 1.167 63.265 62.100 -0.003 0.000 1.137 215 T CB -0.131 68.772 68.868 0.058 0.000 0.879 215 T HN 0.247 nan 8.240 nan 0.000 0.467 216 D N 1.805 122.192 120.400 -0.022 0.000 2.219 216 D HA 0.153 4.790 4.640 -0.004 0.000 0.205 216 D C 2.334 178.607 176.300 -0.044 0.000 0.970 216 D CA 1.101 55.088 54.000 -0.022 0.000 0.851 216 D CB -0.422 40.377 40.800 -0.001 0.000 0.943 216 D HN 0.573 nan 8.370 nan 0.000 0.488 217 A N 0.253 123.028 122.820 -0.076 0.000 1.968 217 A HA -0.047 4.271 4.320 -0.004 0.000 0.217 217 A C 2.287 179.803 177.584 -0.113 0.000 1.169 217 A CA 0.628 52.610 52.037 -0.092 0.000 0.638 217 A CB -0.472 18.460 19.000 -0.113 0.000 0.812 217 A HN 0.186 nan 8.150 nan 0.000 0.446 218 L N -0.442 120.687 121.223 -0.157 0.000 2.044 218 L HA -0.105 4.232 4.340 -0.004 0.000 0.205 218 L C 2.888 179.722 176.870 -0.061 0.000 1.075 218 L CA 1.821 56.587 54.840 -0.122 0.000 0.747 218 L CB -0.590 41.383 42.059 -0.142 0.000 0.903 218 L HN 0.612 nan 8.230 nan 0.000 0.435 219 T N -4.525 110.002 114.554 -0.046 0.000 3.051 219 T HA 0.262 4.610 4.350 -0.004 0.000 0.255 219 T C 1.473 176.164 174.700 -0.015 0.000 1.085 219 T CA 0.634 62.722 62.100 -0.021 0.000 1.109 219 T CB 0.837 69.698 68.868 -0.012 0.000 0.921 219 T HN 0.465 nan 8.240 nan 0.000 0.488 220 G N 0.585 109.373 108.800 -0.021 0.000 2.259 220 G HA2 0.267 4.224 3.960 -0.004 0.000 0.217 220 G HA3 0.267 4.224 3.960 -0.004 0.000 0.217 220 G C 1.023 175.916 174.900 -0.012 0.000 1.001 220 G CA 0.229 45.321 45.100 -0.014 0.000 0.627 220 G HN 1.811 nan 8.290 nan 0.000 0.501 221 G N -0.069 108.725 108.800 -0.011 0.000 2.587 221 G HA2 0.174 4.132 3.960 -0.004 0.000 0.212 221 G HA3 0.174 4.132 3.960 -0.004 0.000 0.212 221 G C -0.887 174.007 174.900 -0.010 0.000 1.327 221 G CA 0.420 45.514 45.100 -0.010 0.000 0.898 221 G HN 0.756 nan 8.290 nan 0.000 0.551 222 P HA -0.043 nan 4.420 nan 0.000 0.217 222 P C 2.022 179.317 177.300 -0.009 0.000 1.148 222 P CA 2.397 65.487 63.100 -0.017 0.000 0.828 222 P CB -0.398 31.285 31.700 -0.028 0.000 0.783 223 G N -0.016 108.779 108.800 -0.008 0.000 2.501 223 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.220 223 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.220 223 G C 1.611 176.522 174.900 0.018 0.000 1.114 223 G CA 0.728 45.830 45.100 0.003 0.000 0.757 223 G HN 0.355 nan 8.290 nan 0.000 0.559 224 A N 0.534 123.362 122.820 0.014 0.000 1.986 224 A HA -0.043 4.275 4.320 -0.004 0.000 0.220 224 A C 2.179 179.793 177.584 0.050 0.000 1.171 224 A CA 1.426 53.478 52.037 0.025 0.000 0.640 224 A CB -0.227 18.779 19.000 0.010 0.000 0.811 224 A HN 0.387 nan 8.150 nan 0.000 0.451 225 I N -0.810 119.783 120.570 0.039 0.000 3.578 225 I HA 0.129 4.297 4.170 -0.004 0.000 0.295 225 I C 0.824 177.037 176.117 0.161 0.000 1.280 225 I CA 0.171 61.514 61.300 0.071 0.000 1.347 225 I CB -0.241 37.745 38.000 -0.023 0.000 1.051 225 I HN 0.250 nan 8.210 nan 0.000 0.460 226 M N 1.022 120.683 119.600 0.102 0.000 3.396 226 M HA 0.185 4.662 4.480 -0.004 0.000 0.255 226 M C 0.335 176.683 176.300 0.081 0.000 1.398 226 M CA -0.197 55.155 55.300 0.087 0.000 1.554 226 M CB -0.013 32.615 32.600 0.046 0.000 1.070 226 M HN 0.067 nan 8.290 nan 0.000 0.587 227 V N -1.435 118.545 119.914 0.110 0.000 2.991 227 V HA 0.452 4.570 4.120 -0.004 0.000 0.355 227 V C -0.052 176.041 176.094 -0.002 0.000 1.384 227 V CA -0.591 61.745 62.300 0.061 0.000 1.171 227 V CB -0.331 31.547 31.823 0.091 0.000 1.190 227 V HN 0.583 nan 8.190 nan 0.000 0.540 228 R N 1.420 121.919 120.500 -0.001 0.000 2.670 228 R HA 0.491 4.829 4.340 -0.004 0.000 0.289 228 R C 0.374 176.664 176.300 -0.016 0.000 0.965 228 R CA 0.044 56.120 56.100 -0.041 0.000 0.899 228 R CB 1.916 32.186 30.300 -0.050 0.000 1.173 228 R HN 0.418 nan 8.270 nan 0.000 0.456 229 D N 1.031 121.417 120.400 -0.024 0.000 2.360 229 D HA -0.039 4.599 4.640 -0.004 0.000 0.210 229 D C -0.423 175.869 176.300 -0.014 0.000 1.047 229 D CA 0.288 54.279 54.000 -0.015 0.000 0.854 229 D CB 0.225 41.015 40.800 -0.017 0.000 0.936 229 D HN 0.538 nan 8.370 nan 0.000 0.514 230 N N -1.383 117.308 118.700 -0.015 0.000 2.853 230 N HA 0.228 4.965 4.740 -0.004 0.000 0.258 230 N C -0.079 175.428 175.510 -0.004 0.000 1.444 230 N CA -0.793 52.251 53.050 -0.009 0.000 0.837 230 N CB 0.664 39.145 38.487 -0.011 0.000 1.489 230 N HN -0.301 nan 8.380 nan 0.000 0.529 231 M N -0.422 119.180 119.600 0.003 0.000 2.493 231 M HA 0.236 4.713 4.480 -0.004 0.000 0.244 231 M C -0.338 175.969 176.300 0.010 0.000 1.182 231 M CA -0.010 55.297 55.300 0.012 0.000 0.981 231 M CB -1.333 31.277 32.600 0.017 0.000 1.551 231 M HN 0.515 nan 8.290 nan 0.000 0.476 232 K N 1.330 121.731 120.400 0.001 0.000 2.414 232 K HA 0.031 4.349 4.320 -0.004 0.000 0.272 232 K C -0.227 176.378 176.600 0.007 0.000 0.993 232 K CA -0.115 56.172 56.287 0.001 0.000 0.964 232 K CB 0.523 33.018 32.500 -0.008 0.000 0.925 232 K HN 0.093 nan 8.250 nan 0.000 0.487 233 D N 2.127 122.536 120.400 0.014 0.000 2.472 233 D HA 0.001 4.638 4.640 -0.004 0.000 0.237 233 D C 0.160 176.477 176.300 0.028 0.000 1.141 233 D CA 0.214 54.232 54.000 0.030 0.000 0.875 233 D CB 0.449 41.267 40.800 0.030 0.000 1.192 233 D HN 0.217 nan 8.370 nan 0.000 0.450 234 L N 2.371 123.633 121.223 0.065 0.000 2.397 234 L HA 0.165 4.503 4.340 -0.004 0.000 0.271 234 L C 1.023 177.925 176.870 0.053 0.000 1.148 234 L CA -0.262 54.624 54.840 0.077 0.000 0.825 234 L CB 0.485 42.633 42.059 0.148 0.000 1.117 234 L HN 0.169 nan 8.230 nan 0.000 0.456 235 E N 2.676 122.822 120.200 -0.090 0.000 2.235 235 E HA 0.278 4.626 4.350 -0.004 0.000 0.265 235 E C -1.851 174.392 176.600 -0.595 0.000 0.940 235 E CA -1.997 54.224 56.400 -0.299 0.000 0.819 235 E CB 1.467 31.055 29.700 -0.186 0.000 1.206 235 E HN 0.253 nan 8.360 nan 0.000 0.409 236 P HA -0.174 nan 4.420 nan 0.000 0.218 236 P C 0.755 177.819 177.300 -0.394 0.000 1.146 236 P CA 1.288 63.843 63.100 -0.908 0.000 0.813 236 P CB 0.207 31.564 31.700 -0.572 0.000 0.778 237 D N -2.520 117.707 120.400 -0.289 0.000 2.348 237 D HA -0.098 4.539 4.640 -0.004 0.000 0.216 237 D C 0.564 176.752 176.300 -0.187 0.000 0.970 237 D CA 0.402 54.274 54.000 -0.213 0.000 0.889 237 D CB -0.788 39.924 40.800 -0.147 0.000 0.912 237 D HN 0.109 nan 8.370 nan 0.000 0.524 238 N N 0.270 118.892 118.700 -0.130 0.000 2.470 238 N HA -0.030 4.707 4.740 -0.004 0.000 0.268 238 N C 0.319 175.834 175.510 0.009 0.000 1.136 238 N CA -0.343 52.696 53.050 -0.018 0.000 0.961 238 N CB 0.481 38.972 38.487 0.006 0.000 1.067 238 N HN -0.087 nan 8.380 nan 0.000 0.468 239 F N 2.014 121.970 119.950 0.010 0.000 2.333 239 F HA -0.124 4.401 4.527 -0.004 0.000 0.300 239 F C 1.894 177.712 175.800 0.030 0.000 1.083 239 F CA 0.423 58.437 58.000 0.023 0.000 1.395 239 F CB 0.157 39.160 39.000 0.005 0.000 1.056 239 F HN 0.461 nan 8.300 nan 0.000 0.529 240 L N -1.285 120.028 121.223 0.150 0.000 2.478 240 L HA -0.136 4.202 4.340 -0.004 0.000 0.223 240 L C 1.941 178.838 176.870 0.045 0.000 1.140 240 L CA 1.133 55.982 54.840 0.016 0.000 0.842 240 L CB -1.109 40.826 42.059 -0.207 0.000 0.953 240 L HN 0.208 nan 8.230 nan 0.000 0.452 241 Y N -0.162 120.122 120.300 -0.026 0.000 2.070 241 Y HA -0.283 4.264 4.550 -0.004 0.000 0.279 241 Y C 2.575 178.517 175.900 0.070 0.000 1.134 241 Y CA 1.991 60.091 58.100 -0.000 0.000 1.113 241 Y CB -0.171 38.267 38.460 -0.035 0.000 0.981 241 Y HN 0.188 nan 8.280 nan 0.000 0.487 242 Q N -0.155 119.649 119.800 0.007 0.000 2.096 242 Q HA -0.137 4.200 4.340 -0.004 0.000 0.204 242 Q C -0.208 175.796 176.000 0.005 0.000 0.982 242 Q CA 2.145 57.904 55.803 -0.074 0.000 0.850 242 Q CB -1.758 27.003 28.738 0.039 0.000 0.901 242 Q HN 0.438 nan 8.270 nan 0.000 0.422 243 P HA -0.114 nan 4.420 nan 0.000 0.217 243 P C 1.065 178.519 177.300 0.256 0.000 1.150 243 P CA 1.005 64.210 63.100 0.175 0.000 0.832 243 P CB -0.165 31.659 31.700 0.206 0.000 0.787 244 F N -1.279 118.650 119.950 -0.035 0.000 2.206 244 F HA -0.038 4.486 4.527 -0.005 0.000 0.298 244 F C 2.116 177.843 175.800 -0.123 0.000 1.090 244 F CA 0.669 58.633 58.000 -0.059 0.000 1.323 244 F CB -1.293 37.675 39.000 -0.053 0.000 1.028 244 F HN -0.205 nan 8.300 nan 0.000 0.492 245 L N -0.370 120.816 121.223 -0.062 0.000 2.042 245 L HA -0.259 4.079 4.340 -0.004 0.000 0.210 245 L C 2.484 179.310 176.870 -0.074 0.000 1.076 245 L CA 1.957 56.691 54.840 -0.176 0.000 0.749 245 L CB -1.006 40.843 42.059 -0.350 0.000 0.893 245 L HN 0.200 nan 8.230 nan 0.000 0.432 246 H N -1.463 117.551 119.070 -0.093 0.000 2.293 246 H HA -0.149 4.405 4.556 -0.004 0.000 0.300 246 H C 2.054 177.338 175.328 -0.073 0.000 1.082 246 H CA 2.343 58.355 56.048 -0.061 0.000 1.308 246 H CB -0.219 29.525 29.762 -0.031 0.000 1.375 246 H HN 0.253 nan 8.280 nan 0.000 0.495 247 T N 0.745 115.219 114.554 -0.134 0.000 2.788 247 T HA -0.158 4.189 4.350 -0.004 0.000 0.268 247 T C 2.036 176.596 174.700 -0.234 0.000 1.044 247 T CA 1.374 63.334 62.100 -0.233 0.000 1.139 247 T CB -0.228 68.475 68.868 -0.275 0.000 0.867 247 T HN 0.357 nan 8.240 nan 0.000 0.454 248 R N 0.656 121.035 120.500 -0.202 0.000 2.081 248 R HA -0.089 4.248 4.340 -0.004 0.000 0.235 248 R C 2.646 178.874 176.300 -0.120 0.000 1.131 248 R CA 1.709 57.714 56.100 -0.159 0.000 0.960 248 R CB -0.737 29.465 30.300 -0.164 0.000 0.856 248 R HN 0.438 nan 8.270 nan 0.000 0.436 249 G N 1.255 109.973 108.800 -0.137 0.000 2.421 249 G HA2 -0.227 3.730 3.960 -0.004 0.000 0.216 249 G HA3 -0.227 3.730 3.960 -0.004 0.000 0.216 249 G C 1.532 176.362 174.900 -0.117 0.000 1.171 249 G CA 0.728 45.767 45.100 -0.101 0.000 0.775 249 G HN 0.235 nan 8.290 nan 0.000 0.543 250 L N 0.772 121.864 121.223 -0.218 0.000 2.012 250 L HA -0.039 4.299 4.340 -0.004 0.000 0.210 250 L C 3.211 180.029 176.870 -0.088 0.000 1.073 250 L CA 1.267 56.001 54.840 -0.177 0.000 0.748 250 L CB -0.849 41.061 42.059 -0.249 0.000 0.891 250 L HN 0.335 nan 8.230 nan 0.000 0.431 251 G N -0.557 108.189 108.800 -0.090 0.000 2.418 251 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.217 251 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.217 251 G C 1.439 176.361 174.900 0.036 0.000 1.158 251 G CA 0.621 45.697 45.100 -0.040 0.000 0.771 251 G HN 0.420 nan 8.290 nan 0.000 0.545 252 E N 0.509 120.736 120.200 0.045 0.000 2.106 252 E HA -0.033 4.315 4.350 -0.004 0.000 0.192 252 E C 3.010 179.735 176.600 0.208 0.000 0.984 252 E CA 1.255 57.754 56.400 0.164 0.000 0.806 252 E CB -0.125 29.625 29.700 0.082 0.000 0.750 252 E HN 0.498 nan 8.360 nan 0.000 0.458 253 K N 1.484 121.935 120.400 0.085 0.000 1.985 253 K HA -0.192 4.126 4.320 -0.004 0.000 0.210 253 K C 1.727 178.344 176.600 0.029 0.000 1.047 253 K CA 1.940 58.257 56.287 0.049 0.000 0.932 253 K CB -0.946 31.559 32.500 0.008 0.000 0.716 253 K HN -0.014 nan 8.250 nan 0.000 0.439 254 D N 0.462 120.872 120.400 0.017 0.000 2.117 254 D HA -0.054 4.584 4.640 -0.004 0.000 0.197 254 D C 1.989 178.291 176.300 0.004 0.000 0.987 254 D CA 1.033 55.035 54.000 0.003 0.000 0.829 254 D CB -0.109 40.689 40.800 -0.004 0.000 0.961 254 D HN 0.381 nan 8.370 nan 0.000 0.460 255 L N 0.927 122.175 121.223 0.041 0.000 2.046 255 L HA -0.176 4.162 4.340 -0.004 0.000 0.208 255 L C 2.589 179.393 176.870 -0.109 0.000 1.077 255 L CA 1.366 56.224 54.840 0.031 0.000 0.747 255 L CB -0.449 41.717 42.059 0.178 0.000 0.896 255 L HN 0.077 nan 8.230 nan 0.000 0.432 256 S N -0.064 115.542 115.700 -0.156 0.000 2.368 256 S HA -0.164 4.304 4.470 -0.004 0.000 0.224 256 S C 1.964 176.465 174.600 -0.164 0.000 1.029 256 S CA 0.880 58.890 58.200 -0.317 0.000 0.988 256 S CB -0.774 62.287 63.200 -0.231 0.000 0.838 256 S HN 0.328 nan 8.310 nan 0.000 0.462 257 L N 1.446 122.619 121.223 -0.083 0.000 2.042 257 L HA -0.088 4.249 4.340 -0.004 0.000 0.210 257 L C 3.185 180.020 176.870 -0.059 0.000 1.076 257 L CA 1.303 56.108 54.840 -0.058 0.000 0.749 257 L CB -0.832 41.208 42.059 -0.031 0.000 0.893 257 L HN 0.484 nan 8.230 nan 0.000 0.432 258 A N -0.015 122.770 122.820 -0.058 0.000 1.898 258 A HA -0.138 4.180 4.320 -0.004 0.000 0.216 258 A C 2.229 179.776 177.584 -0.063 0.000 1.181 258 A CA 1.253 53.262 52.037 -0.047 0.000 0.620 258 A CB -0.662 18.319 19.000 -0.032 0.000 0.819 258 A HN 0.346 nan 8.150 nan 0.000 0.442 259 L N -0.709 120.453 121.223 -0.101 0.000 2.083 259 L HA -0.209 4.128 4.340 -0.004 0.000 0.209 259 L C 3.054 179.867 176.870 -0.095 0.000 1.083 259 L CA 1.050 55.821 54.840 -0.115 0.000 0.752 259 L CB -0.498 41.440 42.059 -0.201 0.000 0.899 259 L HN 0.446 nan 8.230 nan 0.000 0.433 260 A N -0.177 122.585 122.820 -0.096 0.000 1.898 260 A HA -0.193 4.125 4.320 -0.004 0.000 0.216 260 A C 2.193 179.748 177.584 -0.048 0.000 1.181 260 A CA 1.397 53.392 52.037 -0.070 0.000 0.620 260 A CB -0.593 18.367 19.000 -0.066 0.000 0.819 260 A HN 0.304 nan 8.150 nan 0.000 0.442 261 L N 0.292 121.489 121.223 -0.043 0.000 2.017 261 L HA -0.041 4.296 4.340 -0.004 0.000 0.208 261 L C 2.422 179.275 176.870 -0.028 0.000 1.073 261 L CA 2.339 57.161 54.840 -0.031 0.000 0.745 261 L CB -1.176 40.868 42.059 -0.026 0.000 0.894 261 L HN 0.314 nan 8.230 nan 0.000 0.432 262 G N -1.220 107.560 108.800 -0.032 0.000 2.476 262 G HA2 -0.382 3.576 3.960 -0.004 0.000 0.218 262 G HA3 -0.382 3.576 3.960 -0.004 0.000 0.218 262 G C 1.524 176.409 174.900 -0.025 0.000 1.164 262 G CA 1.032 46.117 45.100 -0.027 0.000 0.768 262 G HN 0.460 nan 8.290 nan 0.000 0.560 263 E N 0.490 120.671 120.200 -0.031 0.000 2.106 263 E HA 0.100 4.447 4.350 -0.004 0.000 0.192 263 E C 2.719 179.306 176.600 -0.022 0.000 0.984 263 E CA 1.171 57.555 56.400 -0.027 0.000 0.806 263 E CB -0.408 29.272 29.700 -0.033 0.000 0.750 263 E HN 0.331 nan 8.360 nan 0.000 0.458 264 A N -0.040 122.766 122.820 -0.023 0.000 1.930 264 A HA -0.103 4.214 4.320 -0.004 0.000 0.217 264 A C 2.005 179.581 177.584 -0.015 0.000 1.175 264 A CA 1.598 53.624 52.037 -0.018 0.000 0.627 264 A CB -0.331 18.657 19.000 -0.019 0.000 0.815 264 A HN 0.297 nan 8.150 nan 0.000 0.443 265 V N -4.612 115.294 119.914 -0.014 0.000 3.271 265 V HA 0.354 4.471 4.120 -0.004 0.000 0.327 265 V C 0.421 176.509 176.094 -0.010 0.000 1.389 265 V CA 0.294 62.587 62.300 -0.011 0.000 1.156 265 V CB -0.953 30.863 31.823 -0.011 0.000 1.103 265 V HN 0.506 nan 8.190 nan 0.000 0.453 266 S N -0.546 115.147 115.700 -0.011 0.000 3.706 266 S HA -0.118 4.349 4.470 -0.004 0.000 0.363 266 S C 0.001 174.596 174.600 -0.008 0.000 0.999 266 S CA 0.785 58.979 58.200 -0.010 0.000 1.143 266 S CB -1.638 61.558 63.200 -0.008 0.000 0.902 266 S HN 0.835 nan 8.310 nan 0.000 0.476 267 V N 1.220 121.128 119.914 -0.010 0.000 2.540 267 V HA 0.438 4.555 4.120 -0.004 0.000 0.302 267 V C 0.095 176.184 176.094 -0.008 0.000 1.035 267 V CA -0.927 61.368 62.300 -0.007 0.000 0.873 267 V CB 2.135 33.954 31.823 -0.006 0.000 0.992 267 V HN 0.437 nan 8.190 nan 0.000 0.428 268 D N 3.903 124.300 120.400 -0.004 0.000 2.351 268 D HA 0.372 5.010 4.640 -0.004 0.000 0.251 268 D C -0.328 175.972 176.300 -0.001 0.000 1.137 268 D CA 0.229 54.227 54.000 -0.003 0.000 0.879 268 D CB 0.906 41.706 40.800 0.001 0.000 1.181 268 D HN 0.445 nan 8.370 nan 0.000 0.448 269 L N 6.499 127.721 121.223 -0.002 0.000 2.637 269 L HA 0.282 4.619 4.340 -0.004 0.000 0.241 269 L C -1.612 175.263 176.870 0.009 0.000 1.398 269 L CA -1.198 53.643 54.840 0.001 0.000 0.895 269 L CB 1.583 43.637 42.059 -0.009 0.000 1.183 269 L HN 0.355 nan 8.230 nan 0.000 0.497 270 P HA -0.089 nan 4.420 nan 0.000 0.220 270 P C 1.565 178.884 177.300 0.031 0.000 1.152 270 P CA 0.882 63.995 63.100 0.022 0.000 0.812 270 P CB 0.683 32.395 31.700 0.021 0.000 0.792 271 L N -0.197 121.046 121.223 0.032 0.000 2.027 271 L HA -0.097 4.240 4.340 -0.004 0.000 0.206 271 L C 2.823 179.719 176.870 0.044 0.000 1.074 271 L CA 1.598 56.461 54.840 0.038 0.000 0.745 271 L CB -1.269 40.813 42.059 0.040 0.000 0.898 271 L HN -0.077 nan 8.230 nan 0.000 0.433 272 A N 0.209 123.052 122.820 0.039 0.000 1.908 272 A HA -0.283 4.034 4.320 -0.004 0.000 0.218 272 A C 2.328 179.957 177.584 0.074 0.000 1.181 272 A CA 2.112 54.176 52.037 0.045 0.000 0.627 272 A CB -0.525 18.487 19.000 0.020 0.000 0.818 272 A HN 0.325 nan 8.150 nan 0.000 0.445 273 R N -0.591 119.943 120.500 0.058 0.000 2.073 273 R HA -0.058 4.279 4.340 -0.004 0.000 0.234 273 R C 1.853 178.229 176.300 0.126 0.000 1.134 273 R CA 1.684 57.834 56.100 0.083 0.000 0.952 273 R CB -0.975 29.351 30.300 0.043 0.000 0.850 273 R HN 0.364 nan 8.270 nan 0.000 0.433 274 L N 0.385 121.657 121.223 0.082 0.000 2.012 274 L HA -0.041 4.297 4.340 -0.004 0.000 0.210 274 L C 2.276 179.189 176.870 0.072 0.000 1.073 274 L CA 2.256 57.137 54.840 0.068 0.000 0.748 274 L CB -1.007 41.081 42.059 0.048 0.000 0.891 274 L HN 0.359 nan 8.230 nan 0.000 0.431 275 A N -1.588 121.277 122.820 0.076 0.000 1.883 275 A HA -0.327 3.990 4.320 -0.004 0.000 0.217 275 A C 2.311 179.946 177.584 0.085 0.000 1.186 275 A CA 1.981 54.057 52.037 0.066 0.000 0.624 275 A CB -1.246 17.791 19.000 0.061 0.000 0.822 275 A HN 0.586 nan 8.150 nan 0.000 0.444 276 Y N 0.939 121.242 120.300 0.004 0.000 2.165 276 Y HA -0.239 4.309 4.550 -0.005 0.000 0.286 276 Y C 2.187 178.097 175.900 0.016 0.000 1.155 276 Y CA 2.381 60.485 58.100 0.006 0.000 1.164 276 Y CB -0.340 38.120 38.460 0.000 0.000 0.978 276 Y HN 0.499 nan 8.280 nan 0.000 0.513 277 E N -1.110 119.088 120.200 -0.003 0.000 2.152 277 E HA -0.067 4.280 4.350 -0.004 0.000 0.192 277 E C 2.130 178.687 176.600 -0.073 0.000 0.983 277 E CA 0.900 57.252 56.400 -0.080 0.000 0.818 277 E CB -0.293 29.424 29.700 0.030 0.000 0.758 277 E HN 0.587 nan 8.360 nan 0.000 0.467 278 G N 0.283 109.064 108.800 -0.032 0.000 2.921 278 G HA2 -0.049 3.908 3.960 -0.004 0.000 0.213 278 G HA3 -0.049 3.908 3.960 -0.004 0.000 0.213 278 G C 1.347 176.234 174.900 -0.023 0.000 1.143 278 G CA -0.256 44.834 45.100 -0.016 0.000 0.764 278 G HN 0.066 nan 8.290 nan 0.000 0.542 279 L N 1.806 123.004 121.223 -0.042 0.000 2.012 279 L HA 0.066 4.403 4.340 -0.004 0.000 0.210 279 L C 2.965 179.805 176.870 -0.050 0.000 1.073 279 L CA 2.382 57.196 54.840 -0.044 0.000 0.748 279 L CB -0.617 41.409 42.059 -0.054 0.000 0.891 279 L HN 0.199 nan 8.230 nan 0.000 0.431 280 A N -0.513 122.270 122.820 -0.061 0.000 1.865 280 A HA -0.178 4.139 4.320 -0.004 0.000 0.217 280 A C 2.453 180.011 177.584 -0.042 0.000 1.191 280 A CA 2.233 54.218 52.037 -0.086 0.000 0.623 280 A CB -1.332 17.590 19.000 -0.131 0.000 0.826 280 A HN 0.599 nan 8.150 nan 0.000 0.444 281 A N -0.722 122.089 122.820 -0.015 0.000 1.933 281 A HA 0.136 4.453 4.320 -0.004 0.000 0.218 281 A C 2.389 179.985 177.584 0.020 0.000 1.175 281 A CA 1.908 53.949 52.037 0.006 0.000 0.628 281 A CB -1.313 17.693 19.000 0.011 0.000 0.814 281 A HN 0.769 nan 8.150 nan 0.000 0.444 282 G N -0.366 108.444 108.800 0.016 0.000 2.408 282 G HA2 -0.092 3.865 3.960 -0.004 0.000 0.217 282 G HA3 -0.092 3.865 3.960 -0.004 0.000 0.217 282 G C 1.427 176.366 174.900 0.065 0.000 1.150 282 G CA 0.905 46.024 45.100 0.031 0.000 0.776 282 G HN 0.443 nan 8.290 nan 0.000 0.542 283 L N 0.209 121.472 121.223 0.068 0.000 2.478 283 L HA 0.213 4.551 4.340 -0.004 0.000 0.223 283 L C 2.067 179.091 176.870 0.257 0.000 1.140 283 L CA 0.528 55.474 54.840 0.178 0.000 0.842 283 L CB -0.057 42.037 42.059 0.058 0.000 0.953 283 L HN 0.388 nan 8.230 nan 0.000 0.452 284 G N 0.604 109.480 108.800 0.127 0.000 2.136 284 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.242 284 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.242 284 G C 0.330 175.288 174.900 0.097 0.000 0.989 284 G CA 0.165 45.323 45.100 0.097 0.000 0.682 284 G HN 0.316 nan 8.290 nan 0.000 0.522 285 V N -2.354 117.599 119.914 0.064 0.000 2.468 285 V HA 0.565 4.682 4.120 -0.004 0.000 0.256 285 V C -1.729 174.307 176.094 -0.098 0.000 0.998 285 V CA -1.682 60.625 62.300 0.011 0.000 1.114 285 V CB 1.172 32.978 31.823 -0.028 0.000 1.378 285 V HN 0.189 nan 8.190 nan 0.000 0.573 286 P HA 0.277 nan 4.420 nan 0.000 0.274 286 P C -0.071 177.158 177.300 -0.119 0.000 1.246 286 P CA 0.195 63.246 63.100 -0.083 0.000 0.795 286 P CB 0.892 32.592 31.700 0.001 0.000 1.006 287 H N 0.000 119.067 119.070 -0.005 0.000 2.539 287 H HA 0.000 4.553 4.556 -0.004 0.000 0.296 287 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 287 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 287 H HN 0.000 nan 8.280 nan 0.000 0.496