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 1fx7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNELVDTTEM YLRTIYDLEE EGVTPLRARI AERLDQSGPT VSQTVSRMER DATA SEQUENCE DGLLRVAGDR HLELTEKGRA LAIAVMRKHR LAERLLVDVI GLPWEEVHAE DATA SEQUENCE ACRWEHVMSE DVERRLVKVL NNPTTSPFGN PIPGLDELGV GPEPGADDAN DATA SEQUENCE LVRLTELPAG SPVAVVVRQL TEHVQGDIDL ITRLKDAGVV PNARVTVETT DATA SEQUENCE PGGGVTIVIP GHENVTLPHE MAHAVKVEKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 N N 1.626 120.324 118.700 -0.003 0.000 2.438 2 N HA 0.055 4.796 4.740 0.001 0.000 0.267 2 N C 0.206 175.716 175.510 0.000 0.000 1.222 2 N CA 0.734 53.780 53.050 -0.006 0.000 0.930 2 N CB 1.091 39.566 38.487 -0.020 0.000 1.083 2 N HN 0.858 nan 8.380 nan 0.000 0.476 3 E N 3.127 123.332 120.200 0.009 0.000 2.204 3 E HA -0.080 4.271 4.350 0.001 0.000 0.195 3 E C 1.196 177.807 176.600 0.019 0.000 0.990 3 E CA 0.806 57.217 56.400 0.018 0.000 0.821 3 E CB 0.108 29.820 29.700 0.021 0.000 0.750 3 E HN 0.695 nan 8.360 nan 0.000 0.477 4 L N -0.734 120.488 121.223 -0.001 0.000 2.492 4 L HA -0.062 4.278 4.340 0.001 0.000 0.223 4 L C 1.409 178.207 176.870 -0.121 0.000 1.132 4 L CA 0.091 54.915 54.840 -0.027 0.000 0.850 4 L CB 0.120 42.164 42.059 -0.024 0.000 0.966 4 L HN 0.060 nan 8.230 nan 0.000 0.454 5 V N -2.130 117.734 119.914 -0.084 0.000 0.516 5 V HA -0.405 3.716 4.120 0.001 0.000 0.092 5 V C 0.369 176.352 176.094 -0.185 0.000 2.243 5 V CA 2.182 64.425 62.300 -0.095 0.000 3.573 5 V CB -0.806 31.021 31.823 0.007 0.000 0.862 5 V HN 0.615 nan 8.190 nan 0.000 0.902 6 D N -0.750 119.402 120.400 -0.413 0.000 2.402 6 D HA 0.448 5.089 4.640 0.001 0.000 0.252 6 D C 0.805 176.952 176.300 -0.255 0.000 1.294 6 D CA 0.534 54.350 54.000 -0.307 0.000 0.948 6 D CB 1.886 42.526 40.800 -0.267 0.000 1.202 6 D HN 0.322 nan 8.370 nan 0.000 0.561 7 T N 1.566 116.049 114.554 -0.117 0.000 2.708 7 T HA -0.117 4.234 4.350 0.001 0.000 0.266 7 T C 1.748 176.457 174.700 0.015 0.000 1.037 7 T CA 1.635 63.723 62.100 -0.021 0.000 1.146 7 T CB 0.005 68.853 68.868 -0.033 0.000 0.865 7 T HN 0.410 nan 8.240 nan 0.000 0.435 8 T N 2.114 116.625 114.554 -0.073 0.000 2.720 8 T HA -0.108 4.243 4.350 0.001 0.000 0.268 8 T C 1.920 176.657 174.700 0.061 0.000 1.037 8 T CA 1.208 63.271 62.100 -0.061 0.000 1.144 8 T CB -0.286 68.537 68.868 -0.075 0.000 0.864 8 T HN 0.534 nan 8.240 nan 0.000 0.444 9 E N 0.330 120.560 120.200 0.051 0.000 2.150 9 E HA -0.047 4.304 4.350 0.001 0.000 0.193 9 E C 2.128 178.840 176.600 0.187 0.000 0.985 9 E CA 0.741 57.219 56.400 0.130 0.000 0.814 9 E CB -0.093 29.740 29.700 0.223 0.000 0.752 9 E HN 0.317 nan 8.360 nan 0.000 0.466 10 M N -0.435 119.259 119.600 0.156 0.000 2.319 10 M HA -0.101 4.380 4.480 0.001 0.000 0.265 10 M C 1.673 178.059 176.300 0.142 0.000 1.068 10 M CA 1.320 56.719 55.300 0.164 0.000 1.118 10 M CB -0.685 31.976 32.600 0.103 0.000 1.395 10 M HN 0.145 nan 8.290 nan 0.000 0.435 11 Y N 0.581 120.891 120.300 0.017 0.000 2.163 11 Y HA -0.156 4.395 4.550 0.001 0.000 0.288 11 Y C 2.348 178.265 175.900 0.028 0.000 1.136 11 Y CA 1.452 59.560 58.100 0.015 0.000 1.147 11 Y CB -0.728 37.735 38.460 0.004 0.000 0.987 11 Y HN 0.103 nan 8.280 nan 0.000 0.509 12 L N -0.668 120.674 121.223 0.198 0.000 1.994 12 L HA -0.261 4.080 4.340 0.001 0.000 0.208 12 L C 2.648 179.585 176.870 0.112 0.000 1.071 12 L CA 1.629 56.547 54.840 0.131 0.000 0.745 12 L CB -0.552 41.566 42.059 0.097 0.000 0.892 12 L HN 0.107 nan 8.230 nan 0.000 0.431 13 R N -0.479 120.074 120.500 0.089 0.000 2.148 13 R HA -0.119 4.222 4.340 0.001 0.000 0.227 13 R C 2.179 178.523 176.300 0.074 0.000 1.103 13 R CA 1.638 57.775 56.100 0.061 0.000 0.983 13 R CB -0.135 30.168 30.300 0.005 0.000 0.874 13 R HN 0.347 nan 8.270 nan 0.000 0.451 14 T N 1.022 115.598 114.554 0.036 0.000 2.821 14 T HA -0.078 4.272 4.350 0.001 0.000 0.267 14 T C 1.791 176.487 174.700 -0.007 0.000 1.046 14 T CA 1.165 63.254 62.100 -0.017 0.000 1.139 14 T CB -0.057 68.752 68.868 -0.097 0.000 0.871 14 T HN 0.189 nan 8.240 nan 0.000 0.454 15 I N -0.183 120.404 120.570 0.029 0.000 2.252 15 I HA -0.154 4.017 4.170 0.001 0.000 0.245 15 I C 2.220 178.373 176.117 0.059 0.000 1.102 15 I CA 1.322 62.642 61.300 0.033 0.000 1.385 15 I CB -0.345 37.692 38.000 0.061 0.000 1.064 15 I HN 0.198 nan 8.210 nan 0.000 0.414 16 Y N 1.892 122.181 120.300 -0.017 0.000 2.181 16 Y HA -0.300 4.251 4.550 0.001 0.000 0.288 16 Y C 2.201 178.080 175.900 -0.035 0.000 1.146 16 Y CA 1.734 59.825 58.100 -0.017 0.000 1.164 16 Y CB -0.222 38.234 38.460 -0.007 0.000 0.982 16 Y HN 0.185 nan 8.280 nan 0.000 0.515 17 D N 0.214 120.697 120.400 0.140 0.000 2.104 17 D HA -0.219 4.422 4.640 0.001 0.000 0.194 17 D C 2.289 178.547 176.300 -0.069 0.000 0.994 17 D CA 1.747 55.767 54.000 0.033 0.000 0.830 17 D CB -0.517 40.283 40.800 0.000 0.000 0.959 17 D HN 0.392 nan 8.370 nan 0.000 0.452 18 L N 0.791 121.958 121.223 -0.094 0.000 2.083 18 L HA -0.169 4.172 4.340 0.001 0.000 0.209 18 L C 2.325 179.112 176.870 -0.139 0.000 1.083 18 L CA 1.161 55.918 54.840 -0.138 0.000 0.752 18 L CB -0.318 41.667 42.059 -0.124 0.000 0.899 18 L HN 0.051 nan 8.230 nan 0.000 0.433 19 E N -0.186 119.926 120.200 -0.147 0.000 2.106 19 E HA -0.209 4.142 4.350 0.001 0.000 0.192 19 E C 2.037 178.525 176.600 -0.188 0.000 0.984 19 E CA 0.893 57.186 56.400 -0.177 0.000 0.806 19 E CB -0.035 29.528 29.700 -0.228 0.000 0.750 19 E HN 0.513 nan 8.360 nan 0.000 0.458 20 E N 0.825 120.898 120.200 -0.212 0.000 2.153 20 E HA -0.187 4.164 4.350 0.001 0.000 0.194 20 E C 1.620 178.180 176.600 -0.067 0.000 0.988 20 E CA 0.819 57.135 56.400 -0.140 0.000 0.811 20 E CB 0.030 29.676 29.700 -0.089 0.000 0.746 20 E HN 0.309 nan 8.360 nan 0.000 0.466 21 E N -0.618 119.540 120.200 -0.071 0.000 2.427 21 E HA 0.000 4.351 4.350 0.001 0.000 0.196 21 E C 0.962 177.560 176.600 -0.004 0.000 1.028 21 E CA 0.345 56.725 56.400 -0.032 0.000 0.864 21 E CB 0.298 29.933 29.700 -0.108 0.000 0.813 21 E HN 0.337 nan 8.360 nan 0.000 0.514 22 G N 1.374 110.141 108.800 -0.054 0.000 2.176 22 G HA2 -0.269 3.692 3.960 0.001 0.000 0.252 22 G HA3 -0.269 3.692 3.960 0.001 0.000 0.252 22 G C 0.236 175.067 174.900 -0.115 0.000 1.024 22 G CA 0.389 45.472 45.100 -0.028 0.000 0.755 22 G HN 0.331 nan 8.290 nan 0.000 0.507 23 V N -3.215 116.567 119.914 -0.220 0.000 2.919 23 V HA 0.900 5.020 4.120 0.001 0.000 0.316 23 V C 0.602 176.595 176.094 -0.168 0.000 1.077 23 V CA -0.337 61.805 62.300 -0.264 0.000 0.977 23 V CB 1.705 33.288 31.823 -0.401 0.000 1.039 23 V HN 0.433 nan 8.190 nan 0.000 0.441 24 T N 4.688 119.160 114.554 -0.136 0.000 2.853 24 T HA 0.285 4.636 4.350 0.001 0.000 0.298 24 T C -2.485 172.172 174.700 -0.072 0.000 0.978 24 T CA -0.006 62.032 62.100 -0.104 0.000 1.152 24 T CB 0.337 69.157 68.868 -0.080 0.000 0.914 24 T HN 0.744 nan 8.240 nan 0.000 0.539 25 P HA 0.377 nan 4.420 nan 0.000 0.276 25 P C -0.809 176.500 177.300 0.016 0.000 1.264 25 P CA -0.138 62.953 63.100 -0.015 0.000 0.769 25 P CB 0.337 32.050 31.700 0.022 0.000 0.840 26 L N 3.128 124.340 121.223 -0.019 0.000 2.371 26 L HA 0.465 4.806 4.340 0.001 0.000 0.262 26 L C 1.669 178.523 176.870 -0.027 0.000 1.006 26 L CA -0.894 53.941 54.840 -0.008 0.000 0.818 26 L CB 2.143 44.194 42.059 -0.013 0.000 1.354 26 L HN 0.180 nan 8.230 nan 0.000 0.415 27 R N 1.005 121.499 120.500 -0.011 0.000 2.091 27 R HA -0.179 4.162 4.340 0.001 0.000 0.238 27 R C 2.023 178.303 176.300 -0.034 0.000 1.136 27 R CA 1.815 57.907 56.100 -0.014 0.000 0.959 27 R CB -0.342 29.966 30.300 0.013 0.000 0.856 27 R HN 0.858 nan 8.270 nan 0.000 0.437 28 A N 1.112 123.916 122.820 -0.026 0.000 1.948 28 A HA -0.217 4.104 4.320 0.001 0.000 0.220 28 A C 2.071 179.625 177.584 -0.050 0.000 1.177 28 A CA 1.501 53.520 52.037 -0.030 0.000 0.636 28 A CB -0.403 18.584 19.000 -0.020 0.000 0.815 28 A HN 0.258 nan 8.150 nan 0.000 0.449 29 R N -0.690 119.769 120.500 -0.067 0.000 2.092 29 R HA 0.037 4.377 4.340 0.001 0.000 0.231 29 R C 1.976 178.204 176.300 -0.120 0.000 1.119 29 R CA 1.358 57.401 56.100 -0.095 0.000 0.970 29 R CB -0.407 29.822 30.300 -0.117 0.000 0.864 29 R HN 0.590 nan 8.270 nan 0.000 0.440 30 I N 0.568 121.052 120.570 -0.145 0.000 2.226 30 I HA -0.260 3.911 4.170 0.001 0.000 0.245 30 I C 2.607 178.606 176.117 -0.198 0.000 1.100 30 I CA 1.211 62.370 61.300 -0.235 0.000 1.374 30 I CB -0.490 37.294 38.000 -0.360 0.000 1.057 30 I HN 0.187 nan 8.210 nan 0.000 0.413 31 A N 0.729 123.476 122.820 -0.121 0.000 1.883 31 A HA -0.295 4.026 4.320 0.001 0.000 0.217 31 A C 2.226 179.781 177.584 -0.049 0.000 1.186 31 A CA 2.321 54.319 52.037 -0.065 0.000 0.624 31 A CB -0.617 18.366 19.000 -0.028 0.000 0.822 31 A HN 0.454 nan 8.150 nan 0.000 0.444 32 E N -0.021 120.152 120.200 -0.045 0.000 2.047 32 E HA -0.150 4.200 4.350 0.001 0.000 0.191 32 E C 2.157 178.746 176.600 -0.018 0.000 0.987 32 E CA 1.633 58.019 56.400 -0.024 0.000 0.799 32 E CB -0.245 29.444 29.700 -0.018 0.000 0.752 32 E HN 0.592 nan 8.360 nan 0.000 0.449 33 R N -0.425 120.052 120.500 -0.039 0.000 2.090 33 R HA 0.093 4.434 4.340 0.001 0.000 0.228 33 R C 2.102 178.388 176.300 -0.022 0.000 1.110 33 R CA 1.233 57.324 56.100 -0.015 0.000 0.973 33 R CB -0.143 30.133 30.300 -0.040 0.000 0.869 33 R HN 0.246 nan 8.270 nan 0.000 0.440 34 L N 0.366 121.551 121.223 -0.064 0.000 2.592 34 L HA 0.091 4.432 4.340 0.001 0.000 0.227 34 L C 0.024 176.886 176.870 -0.013 0.000 1.127 34 L CA 0.013 54.824 54.840 -0.048 0.000 0.884 34 L CB -0.026 41.967 42.059 -0.110 0.000 1.065 34 L HN 0.255 nan 8.230 nan 0.000 0.457 35 D N 1.586 121.979 120.400 -0.012 0.000 2.746 35 D HA -0.161 4.480 4.640 0.001 0.000 0.236 35 D C 0.064 176.371 176.300 0.012 0.000 1.129 35 D CA 0.844 54.846 54.000 0.003 0.000 0.691 35 D CB -0.208 40.599 40.800 0.011 0.000 1.077 35 D HN 0.461 nan 8.370 nan 0.000 0.432 36 Q N -0.306 119.500 119.800 0.009 0.000 2.351 36 Q HA 0.486 4.827 4.340 0.001 0.000 0.273 36 Q C 0.495 176.510 176.000 0.025 0.000 1.077 36 Q CA -0.721 55.101 55.803 0.032 0.000 0.843 36 Q CB 1.872 30.652 28.738 0.070 0.000 1.367 36 Q HN 0.260 nan 8.270 nan 0.000 0.449 37 S N -0.462 115.256 115.700 0.030 0.000 2.600 37 S HA 0.225 4.696 4.470 0.001 0.000 0.265 37 S C 1.188 175.805 174.600 0.028 0.000 1.325 37 S CA -0.119 58.095 58.200 0.023 0.000 1.002 37 S CB 0.960 64.172 63.200 0.020 0.000 0.921 37 S HN 0.811 nan 8.310 nan 0.000 0.554 38 G N 1.662 110.474 108.800 0.020 0.000 2.514 38 G HA2 -0.132 3.828 3.960 0.001 0.000 0.217 38 G HA3 -0.132 3.828 3.960 0.001 0.000 0.217 38 G C -0.999 173.918 174.900 0.029 0.000 1.198 38 G CA 1.033 46.145 45.100 0.021 0.000 0.780 38 G HN 0.664 nan 8.290 nan 0.000 0.565 39 P HA -0.078 nan 4.420 nan 0.000 0.213 39 P C 2.135 179.454 177.300 0.032 0.000 1.170 39 P CA 2.101 65.214 63.100 0.022 0.000 0.902 39 P CB -0.463 31.246 31.700 0.015 0.000 0.789 40 T N -0.012 114.565 114.554 0.038 0.000 2.653 40 T HA -0.190 4.161 4.350 0.001 0.000 0.268 40 T C 1.796 176.551 174.700 0.090 0.000 1.035 40 T CA 1.992 64.123 62.100 0.051 0.000 1.154 40 T CB -1.225 67.677 68.868 0.057 0.000 0.862 40 T HN 0.059 nan 8.240 nan 0.000 0.441 41 V N 0.368 120.358 119.914 0.127 0.000 2.548 41 V HA -0.054 4.067 4.120 0.001 0.000 0.249 41 V C 2.466 178.648 176.094 0.145 0.000 1.055 41 V CA 2.325 64.758 62.300 0.222 0.000 1.065 41 V CB -0.745 31.192 31.823 0.190 0.000 0.681 41 V HN 0.495 nan 8.190 nan 0.000 0.462 42 S N -0.189 115.557 115.700 0.077 0.000 2.370 42 S HA -0.343 4.128 4.470 0.001 0.000 0.226 42 S C 2.168 176.786 174.600 0.030 0.000 1.033 42 S CA 2.300 60.528 58.200 0.047 0.000 1.011 42 S CB -0.527 62.690 63.200 0.029 0.000 0.852 42 S HN 0.866 nan 8.310 nan 0.000 0.457 43 Q N -0.595 119.217 119.800 0.020 0.000 2.230 43 Q HA -0.057 4.284 4.340 0.001 0.000 0.202 43 Q C 1.689 177.669 176.000 -0.034 0.000 0.963 43 Q CA 1.606 57.406 55.803 -0.005 0.000 0.866 43 Q CB -0.196 28.537 28.738 -0.008 0.000 0.931 43 Q HN 0.570 nan 8.270 nan 0.000 0.452 44 T N -0.265 114.263 114.554 -0.044 0.000 2.937 44 T HA -0.023 4.328 4.350 0.001 0.000 0.260 44 T C 1.798 176.421 174.700 -0.130 0.000 1.051 44 T CA 0.893 62.888 62.100 -0.174 0.000 1.141 44 T CB 0.021 68.633 68.868 -0.426 0.000 0.879 44 T HN 0.071 nan 8.240 nan 0.000 0.459 45 V N 1.674 121.588 119.914 0.000 0.000 2.295 45 V HA -0.178 3.942 4.120 0.001 0.000 0.246 45 V C 2.712 178.806 176.094 -0.001 0.000 1.049 45 V CA 1.838 64.162 62.300 0.040 0.000 1.024 45 V CB -0.787 31.089 31.823 0.088 0.000 0.648 45 V HN 0.427 nan 8.190 nan 0.000 0.447 46 S N -0.683 115.013 115.700 -0.007 0.000 2.370 46 S HA -0.248 4.223 4.470 0.001 0.000 0.226 46 S C 2.118 176.703 174.600 -0.026 0.000 1.033 46 S CA 1.807 59.999 58.200 -0.014 0.000 1.011 46 S CB -0.420 62.773 63.200 -0.012 0.000 0.852 46 S HN 0.518 nan 8.310 nan 0.000 0.457 47 R N 0.736 121.211 120.500 -0.042 0.000 2.081 47 R HA -0.002 4.339 4.340 0.001 0.000 0.235 47 R C 2.199 178.468 176.300 -0.052 0.000 1.131 47 R CA 1.445 57.514 56.100 -0.052 0.000 0.960 47 R CB -0.282 29.974 30.300 -0.073 0.000 0.856 47 R HN 0.400 nan 8.270 nan 0.000 0.436 48 M N -0.031 119.532 119.600 -0.062 0.000 2.319 48 M HA -0.102 4.378 4.480 0.001 0.000 0.265 48 M C 2.092 178.380 176.300 -0.021 0.000 1.068 48 M CA 1.354 56.626 55.300 -0.046 0.000 1.118 48 M CB -0.077 32.493 32.600 -0.051 0.000 1.395 48 M HN 0.256 nan 8.290 nan 0.000 0.435 49 E N 0.781 120.971 120.200 -0.017 0.000 2.107 49 E HA -0.136 4.215 4.350 0.001 0.000 0.191 49 E C 2.016 178.607 176.600 -0.014 0.000 0.982 49 E CA 0.862 57.255 56.400 -0.012 0.000 0.809 49 E CB 0.210 29.903 29.700 -0.012 0.000 0.756 49 E HN 0.417 nan 8.360 nan 0.000 0.459 50 R N 0.231 120.720 120.500 -0.018 0.000 2.148 50 R HA -0.053 4.287 4.340 0.001 0.000 0.223 50 R C 0.971 177.261 176.300 -0.017 0.000 1.088 50 R CA 1.129 57.219 56.100 -0.017 0.000 0.985 50 R CB 0.109 30.398 30.300 -0.018 0.000 0.880 50 R HN 0.151 nan 8.270 nan 0.000 0.451 51 D N -0.434 119.954 120.400 -0.020 0.000 2.349 51 D HA 0.057 4.698 4.640 0.001 0.000 0.224 51 D C 0.857 177.150 176.300 -0.011 0.000 1.029 51 D CA 0.633 54.622 54.000 -0.018 0.000 0.879 51 D CB 0.341 41.126 40.800 -0.025 0.000 0.906 51 D HN 0.372 nan 8.370 nan 0.000 0.528 52 G N 0.769 109.564 108.800 -0.009 0.000 2.176 52 G HA2 -0.298 3.663 3.960 0.001 0.000 0.252 52 G HA3 -0.298 3.663 3.960 0.001 0.000 0.252 52 G C 0.906 175.807 174.900 0.002 0.000 1.024 52 G CA 0.377 45.475 45.100 -0.004 0.000 0.755 52 G HN 0.429 nan 8.290 nan 0.000 0.507 53 L N -1.643 119.582 121.223 0.003 0.000 2.463 53 L HA 0.438 4.779 4.340 0.001 0.000 0.219 53 L C 1.114 177.997 176.870 0.021 0.000 1.088 53 L CA 0.809 55.656 54.840 0.013 0.000 0.849 53 L CB -0.147 41.919 42.059 0.011 0.000 1.012 53 L HN 0.464 nan 8.230 nan 0.000 0.468 54 L N -2.325 118.906 121.223 0.013 0.000 2.933 54 L HA 0.609 4.950 4.340 0.001 0.000 0.271 54 L C -0.914 175.953 176.870 -0.005 0.000 1.071 54 L CA -1.104 53.744 54.840 0.014 0.000 0.938 54 L CB 1.512 43.589 42.059 0.030 0.000 1.534 54 L HN 0.037 nan 8.230 nan 0.000 0.396 55 R N -0.655 119.832 120.500 -0.022 0.000 2.740 55 R HA 0.892 5.233 4.340 0.001 0.000 0.273 55 R C -1.813 174.442 176.300 -0.075 0.000 0.998 55 R CA -1.005 55.070 56.100 -0.042 0.000 0.900 55 R CB 2.023 32.296 30.300 -0.045 0.000 1.223 55 R HN 0.388 nan 8.270 nan 0.000 0.466 56 V N 2.325 122.196 119.914 -0.072 0.000 2.364 56 V HA 0.490 4.611 4.120 0.001 0.000 0.272 56 V C 0.687 176.701 176.094 -0.134 0.000 1.036 56 V CA -0.308 61.935 62.300 -0.094 0.000 0.880 56 V CB 0.784 32.578 31.823 -0.048 0.000 0.991 56 V HN 0.953 nan 8.190 nan 0.000 0.460 57 A N 4.255 126.925 122.820 -0.249 0.000 2.310 57 A HA 0.591 4.911 4.320 0.001 0.000 0.260 57 A C 1.690 179.212 177.584 -0.103 0.000 1.112 57 A CA 0.369 52.261 52.037 -0.242 0.000 0.804 57 A CB -0.023 18.647 19.000 -0.550 0.000 1.081 57 A HN 0.983 nan 8.150 nan 0.000 0.499 58 G N 0.017 108.790 108.800 -0.045 0.000 2.440 58 G HA2 -0.250 3.711 3.960 0.001 0.000 0.218 58 G HA3 -0.250 3.711 3.960 0.001 0.000 0.218 58 G C 0.712 175.620 174.900 0.013 0.000 1.154 58 G CA 1.391 46.486 45.100 -0.008 0.000 0.767 58 G HN 0.909 nan 8.290 nan 0.000 0.552 59 D N -1.036 119.394 120.400 0.050 0.000 2.332 59 D HA 0.095 4.736 4.640 0.001 0.000 0.244 59 D C 1.397 177.738 176.300 0.069 0.000 1.136 59 D CA -0.167 53.876 54.000 0.071 0.000 0.884 59 D CB -0.151 40.716 40.800 0.112 0.000 0.906 59 D HN 0.428 nan 8.370 nan 0.000 0.520 60 R N -1.355 119.161 120.500 0.027 0.000 3.405 60 R HA -0.189 4.152 4.340 0.001 0.000 0.458 60 R C 0.469 176.785 176.300 0.027 0.000 0.589 60 R CA 1.278 57.387 56.100 0.016 0.000 1.480 60 R CB -2.130 28.186 30.300 0.027 0.000 2.107 60 R HN 0.726 nan 8.270 nan 0.000 0.379 61 H N 2.699 121.764 119.070 -0.009 0.000 2.852 61 H HA 0.226 4.783 4.556 0.001 0.000 0.362 61 H C -0.047 175.277 175.328 -0.007 0.000 1.122 61 H CA 0.258 56.298 56.048 -0.013 0.000 1.419 61 H CB 0.530 30.281 29.762 -0.018 0.000 1.401 61 H HN 0.156 nan 8.280 nan 0.000 0.609 62 L N 2.234 123.481 121.223 0.039 0.000 2.289 62 L HA 0.239 4.580 4.340 0.001 0.000 0.285 62 L C 0.157 177.036 176.870 0.015 0.000 1.049 62 L CA -0.412 54.415 54.840 -0.022 0.000 0.804 62 L CB 1.264 43.337 42.059 0.023 0.000 1.195 62 L HN 0.673 nan 8.230 nan 0.000 0.428 63 E N 2.663 122.832 120.200 -0.052 0.000 2.222 63 E HA 0.487 4.837 4.350 0.001 0.000 0.267 63 E C -1.163 175.448 176.600 0.019 0.000 0.884 63 E CA -0.520 55.883 56.400 0.004 0.000 0.764 63 E CB 1.728 31.395 29.700 -0.054 0.000 1.169 63 E HN 0.375 nan 8.360 nan 0.000 0.413 64 L N 3.374 124.625 121.223 0.047 0.000 2.380 64 L HA 0.331 4.672 4.340 0.001 0.000 0.273 64 L C 0.879 177.773 176.870 0.039 0.000 1.138 64 L CA -0.441 54.430 54.840 0.053 0.000 0.832 64 L CB 0.841 42.949 42.059 0.081 0.000 1.124 64 L HN 0.713 nan 8.230 nan 0.000 0.454 65 T N -1.648 112.925 114.554 0.031 0.000 2.729 65 T HA 0.068 4.419 4.350 0.001 0.000 0.298 65 T C 0.909 175.628 174.700 0.032 0.000 1.013 65 T CA -0.552 61.562 62.100 0.024 0.000 0.957 65 T CB 1.022 69.899 68.868 0.016 0.000 1.130 65 T HN 0.537 nan 8.240 nan 0.000 0.526 66 E N 0.015 120.231 120.200 0.027 0.000 2.106 66 E HA -0.062 4.289 4.350 0.001 0.000 0.192 66 E C 2.126 178.745 176.600 0.031 0.000 0.984 66 E CA 1.275 57.694 56.400 0.031 0.000 0.806 66 E CB -0.281 29.434 29.700 0.025 0.000 0.750 66 E HN 0.758 nan 8.360 nan 0.000 0.458 67 K N -0.745 119.669 120.400 0.024 0.000 2.026 67 K HA -0.100 4.220 4.320 0.001 0.000 0.208 67 K C 2.079 178.695 176.600 0.026 0.000 1.048 67 K CA 1.553 57.852 56.287 0.021 0.000 0.929 67 K CB -0.490 32.019 32.500 0.014 0.000 0.713 67 K HN 0.211 nan 8.250 nan 0.000 0.439 68 G N 1.004 109.823 108.800 0.031 0.000 2.408 68 G HA2 -0.265 3.696 3.960 0.001 0.000 0.217 68 G HA3 -0.265 3.696 3.960 0.001 0.000 0.217 68 G C 1.576 176.509 174.900 0.055 0.000 1.150 68 G CA 0.743 45.867 45.100 0.040 0.000 0.776 68 G HN 0.349 nan 8.290 nan 0.000 0.542 69 R N 0.530 121.069 120.500 0.066 0.000 2.075 69 R HA 0.084 4.425 4.340 0.001 0.000 0.232 69 R C 2.818 179.156 176.300 0.063 0.000 1.126 69 R CA 1.485 57.643 56.100 0.096 0.000 0.963 69 R CB -0.426 29.936 30.300 0.104 0.000 0.858 69 R HN 0.239 nan 8.270 nan 0.000 0.435 70 A N 1.155 124.001 122.820 0.042 0.000 1.940 70 A HA -0.134 4.187 4.320 0.001 0.000 0.219 70 A C 2.196 179.783 177.584 0.005 0.000 1.176 70 A CA 1.299 53.350 52.037 0.023 0.000 0.631 70 A CB -0.535 18.477 19.000 0.021 0.000 0.814 70 A HN 0.369 nan 8.150 nan 0.000 0.446 71 L N -1.012 120.217 121.223 0.010 0.000 2.056 71 L HA -0.171 4.170 4.340 0.001 0.000 0.207 71 L C 3.115 179.974 176.870 -0.018 0.000 1.078 71 L CA 1.023 55.866 54.840 0.004 0.000 0.749 71 L CB -0.577 41.492 42.059 0.017 0.000 0.901 71 L HN 0.441 nan 8.230 nan 0.000 0.433 72 A N 0.343 123.151 122.820 -0.020 0.000 1.902 72 A HA -0.179 4.142 4.320 0.001 0.000 0.217 72 A C 2.194 179.615 177.584 -0.271 0.000 1.181 72 A CA 1.488 53.472 52.037 -0.089 0.000 0.623 72 A CB -0.644 18.355 19.000 -0.001 0.000 0.818 72 A HN 0.351 nan 8.150 nan 0.000 0.443 73 I N -0.233 120.199 120.570 -0.231 0.000 2.226 73 I HA -0.279 3.892 4.170 0.001 0.000 0.245 73 I C 2.955 178.972 176.117 -0.167 0.000 1.100 73 I CA 1.066 62.205 61.300 -0.268 0.000 1.374 73 I CB -0.310 37.636 38.000 -0.090 0.000 1.057 73 I HN 0.349 nan 8.210 nan 0.000 0.413 74 A N 0.367 123.133 122.820 -0.090 0.000 1.902 74 A HA -0.145 4.176 4.320 0.001 0.000 0.217 74 A C 2.432 179.983 177.584 -0.054 0.000 1.181 74 A CA 1.761 53.768 52.037 -0.050 0.000 0.623 74 A CB -0.938 18.049 19.000 -0.022 0.000 0.818 74 A HN 0.241 nan 8.150 nan 0.000 0.443 75 V N -0.629 119.244 119.914 -0.068 0.000 2.295 75 V HA -0.290 3.831 4.120 0.001 0.000 0.246 75 V C 2.568 178.614 176.094 -0.080 0.000 1.049 75 V CA 2.373 64.635 62.300 -0.064 0.000 1.024 75 V CB -0.690 31.110 31.823 -0.039 0.000 0.648 75 V HN 0.660 nan 8.190 nan 0.000 0.447 76 M N 0.128 119.633 119.600 -0.158 0.000 2.159 76 M HA -0.130 4.351 4.480 0.001 0.000 0.263 76 M C 2.199 178.485 176.300 -0.023 0.000 1.063 76 M CA 1.792 57.009 55.300 -0.137 0.000 1.110 76 M CB -0.694 31.701 32.600 -0.342 0.000 1.374 76 M HN 0.169 nan 8.290 nan 0.000 0.411 77 R N -0.139 120.333 120.500 -0.046 0.000 2.073 77 R HA -0.181 4.160 4.340 0.001 0.000 0.234 77 R C 2.085 178.399 176.300 0.023 0.000 1.134 77 R CA 1.981 58.080 56.100 -0.001 0.000 0.952 77 R CB -0.162 30.131 30.300 -0.011 0.000 0.850 77 R HN 0.381 nan 8.270 nan 0.000 0.433 78 K N -1.159 119.249 120.400 0.014 0.000 2.057 78 K HA -0.225 4.096 4.320 0.001 0.000 0.207 78 K C 2.099 178.720 176.600 0.035 0.000 1.049 78 K CA 1.849 58.150 56.287 0.023 0.000 0.931 78 K CB -0.374 32.131 32.500 0.007 0.000 0.714 78 K HN 0.335 nan 8.250 nan 0.000 0.440 79 H N 1.029 120.064 119.070 -0.059 0.000 2.290 79 H HA -0.058 4.499 4.556 0.001 0.000 0.298 79 H C 1.858 177.173 175.328 -0.022 0.000 1.087 79 H CA 1.895 57.905 56.048 -0.064 0.000 1.291 79 H CB 0.226 29.941 29.762 -0.078 0.000 1.369 79 H HN 0.039 nan 8.280 nan 0.000 0.492 80 R N -0.345 120.214 120.500 0.099 0.000 2.148 80 R HA 0.004 4.345 4.340 0.001 0.000 0.223 80 R C 2.424 178.732 176.300 0.013 0.000 1.088 80 R CA 1.027 57.170 56.100 0.072 0.000 0.985 80 R CB 0.011 30.397 30.300 0.142 0.000 0.880 80 R HN 0.355 nan 8.270 nan 0.000 0.451 81 L N -0.010 121.220 121.223 0.011 0.000 2.156 81 L HA -0.046 4.295 4.340 0.001 0.000 0.208 81 L C 2.567 179.435 176.870 -0.004 0.000 1.095 81 L CA 0.837 55.684 54.840 0.013 0.000 0.770 81 L CB -0.426 41.649 42.059 0.027 0.000 0.914 81 L HN 0.214 nan 8.230 nan 0.000 0.439 82 A N 0.035 122.835 122.820 -0.032 0.000 1.898 82 A HA -0.206 4.115 4.320 0.001 0.000 0.216 82 A C 2.138 179.610 177.584 -0.188 0.000 1.181 82 A CA 1.468 53.471 52.037 -0.056 0.000 0.620 82 A CB -0.362 18.604 19.000 -0.057 0.000 0.819 82 A HN 0.410 nan 8.150 nan 0.000 0.442 83 E N -0.626 119.442 120.200 -0.220 0.000 2.085 83 E HA -0.187 4.164 4.350 0.001 0.000 0.194 83 E C 2.357 178.901 176.600 -0.094 0.000 0.994 83 E CA 0.906 57.203 56.400 -0.172 0.000 0.801 83 E CB -0.168 29.487 29.700 -0.075 0.000 0.743 83 E HN 0.361 nan 8.360 nan 0.000 0.453 84 R N 0.515 120.986 120.500 -0.048 0.000 2.081 84 R HA -0.141 4.199 4.340 0.001 0.000 0.235 84 R C 2.525 178.812 176.300 -0.023 0.000 1.131 84 R CA 0.771 56.857 56.100 -0.022 0.000 0.960 84 R CB -0.662 29.639 30.300 0.001 0.000 0.856 84 R HN 0.193 nan 8.270 nan 0.000 0.436 85 L N 1.173 122.384 121.223 -0.020 0.000 2.046 85 L HA -0.135 4.206 4.340 0.001 0.000 0.208 85 L C 2.141 178.993 176.870 -0.030 0.000 1.077 85 L CA 1.591 56.432 54.840 0.003 0.000 0.747 85 L CB -0.498 41.596 42.059 0.057 0.000 0.896 85 L HN 0.081 nan 8.230 nan 0.000 0.432 86 L N -1.647 119.508 121.223 -0.112 0.000 2.046 86 L HA -0.189 4.152 4.340 0.001 0.000 0.208 86 L C 2.350 179.173 176.870 -0.079 0.000 1.077 86 L CA 1.062 55.807 54.840 -0.158 0.000 0.747 86 L CB -0.565 41.305 42.059 -0.315 0.000 0.896 86 L HN 0.148 nan 8.230 nan 0.000 0.432 87 V N -0.569 119.312 119.914 -0.055 0.000 2.302 87 V HA -0.203 3.918 4.120 0.001 0.000 0.243 87 V C 2.007 178.100 176.094 -0.003 0.000 1.036 87 V CA 1.754 64.047 62.300 -0.012 0.000 1.020 87 V CB -0.418 31.410 31.823 0.008 0.000 0.657 87 V HN 0.388 nan 8.190 nan 0.000 0.453 88 D N -0.103 120.295 120.400 -0.005 0.000 2.149 88 D HA -0.083 4.558 4.640 0.001 0.000 0.201 88 D C 1.988 178.291 176.300 0.006 0.000 0.972 88 D CA 1.198 55.198 54.000 0.001 0.000 0.835 88 D CB -0.023 40.779 40.800 0.003 0.000 0.966 88 D HN 0.351 nan 8.370 nan 0.000 0.476 89 V N 0.378 120.297 119.914 0.009 0.000 2.627 89 V HA 0.058 4.178 4.120 0.001 0.000 0.239 89 V C 2.347 178.454 176.094 0.021 0.000 1.077 89 V CA 0.337 62.648 62.300 0.018 0.000 1.103 89 V CB 0.095 31.936 31.823 0.029 0.000 0.802 89 V HN 0.051 nan 8.190 nan 0.000 0.482 90 I N 0.847 121.429 120.570 0.019 0.000 2.500 90 I HA 0.137 4.307 4.170 0.001 0.000 0.252 90 I C 1.812 177.936 176.117 0.012 0.000 1.142 90 I CA 1.247 62.560 61.300 0.023 0.000 1.451 90 I CB -0.373 37.643 38.000 0.026 0.000 1.093 90 I HN 0.539 nan 8.210 nan 0.000 0.430 91 G N 1.828 110.630 108.800 0.003 0.000 2.137 91 G HA2 -0.265 3.696 3.960 0.001 0.000 0.237 91 G HA3 -0.265 3.696 3.960 0.001 0.000 0.237 91 G C 0.030 174.935 174.900 0.008 0.000 1.002 91 G CA -0.155 44.950 45.100 0.008 0.000 0.702 91 G HN 0.227 nan 8.290 nan 0.000 0.515 92 L N 1.227 122.445 121.223 -0.007 0.000 2.416 92 L HA 0.566 4.907 4.340 0.001 0.000 0.272 92 L C -1.443 175.440 176.870 0.022 0.000 1.161 92 L CA -1.525 53.309 54.840 -0.009 0.000 0.845 92 L CB 0.149 42.172 42.059 -0.060 0.000 1.119 92 L HN -0.021 nan 8.230 nan 0.000 0.464 93 P HA -0.143 nan 4.420 nan 0.000 0.264 93 P C -0.233 177.160 177.300 0.154 0.000 1.173 93 P CA 0.489 63.646 63.100 0.095 0.000 0.761 93 P CB 0.210 31.958 31.700 0.081 0.000 0.794 94 W N 4.922 126.209 121.300 -0.022 0.000 2.338 94 W HA -0.218 4.443 4.660 0.001 0.000 0.304 94 W C 1.854 178.441 176.519 0.113 0.000 1.212 94 W CA 1.760 59.091 57.345 -0.023 0.000 1.264 94 W CB -0.134 29.264 29.460 -0.103 0.000 1.142 94 W HN 0.435 nan 8.180 nan 0.000 0.512 95 E N 0.261 120.675 120.200 0.356 0.000 2.418 95 E HA -0.188 4.162 4.350 0.001 0.000 0.197 95 E C 1.074 177.717 176.600 0.073 0.000 1.026 95 E CA 1.532 58.048 56.400 0.193 0.000 0.862 95 E CB -0.573 29.271 29.700 0.241 0.000 0.799 95 E HN 0.549 nan 8.360 nan 0.000 0.518 96 E N 0.683 120.916 120.200 0.056 0.000 2.460 96 E HA -0.004 4.347 4.350 0.001 0.000 0.200 96 E C 2.158 178.729 176.600 -0.048 0.000 1.011 96 E CA 0.572 56.976 56.400 0.006 0.000 0.912 96 E CB 0.633 30.337 29.700 0.007 0.000 0.953 96 E HN 0.237 nan 8.360 nan 0.000 0.494 97 V N -0.633 119.253 119.914 -0.045 0.000 2.515 97 V HA -0.256 3.865 4.120 0.001 0.000 0.250 97 V C 2.279 178.276 176.094 -0.162 0.000 1.058 97 V CA 2.154 64.376 62.300 -0.130 0.000 1.064 97 V CB -0.632 31.130 31.823 -0.102 0.000 0.675 97 V HN 0.232 nan 8.190 nan 0.000 0.461 98 H N 1.652 120.617 119.070 -0.175 0.000 2.319 98 H HA -0.031 4.526 4.556 0.001 0.000 0.299 98 H C 2.204 177.465 175.328 -0.112 0.000 1.092 98 H CA 2.562 58.493 56.048 -0.195 0.000 1.302 98 H CB -0.476 29.088 29.762 -0.331 0.000 1.373 98 H HN 0.502 nan 8.280 nan 0.000 0.497 99 A N 0.131 122.831 122.820 -0.199 0.000 1.933 99 A HA -0.176 4.145 4.320 0.001 0.000 0.218 99 A C 2.337 179.801 177.584 -0.200 0.000 1.175 99 A CA 1.804 53.725 52.037 -0.194 0.000 0.628 99 A CB -0.600 18.367 19.000 -0.056 0.000 0.814 99 A HN 0.604 nan 8.150 nan 0.000 0.444 100 E N 0.196 120.253 120.200 -0.239 0.000 2.031 100 E HA -0.078 4.273 4.350 0.001 0.000 0.193 100 E C 2.030 178.356 176.600 -0.457 0.000 0.994 100 E CA 1.605 57.806 56.400 -0.331 0.000 0.800 100 E CB -0.430 28.981 29.700 -0.481 0.000 0.752 100 E HN 0.470 nan 8.360 nan 0.000 0.447 101 A N -0.076 122.427 122.820 -0.528 0.000 2.019 101 A HA -0.187 4.134 4.320 0.001 0.000 0.219 101 A C 2.493 179.945 177.584 -0.219 0.000 1.164 101 A CA 1.350 53.089 52.037 -0.497 0.000 0.644 101 A CB -1.153 17.372 19.000 -0.792 0.000 0.805 101 A HN 0.552 nan 8.150 nan 0.000 0.449 102 C N -0.590 118.608 119.300 -0.170 0.000 2.432 102 C HA -0.015 4.446 4.460 0.001 0.000 0.280 102 C C 2.855 177.891 174.990 0.077 0.000 1.353 102 C CA 1.050 60.050 59.018 -0.029 0.000 1.766 102 C CB -1.305 26.350 27.740 -0.142 0.000 1.924 102 C HN 0.622 nan 8.230 nan 0.000 0.509 103 R N -1.216 119.358 120.500 0.122 0.000 2.090 103 R HA -0.021 4.320 4.340 0.001 0.000 0.219 103 R C 2.026 178.517 176.300 0.318 0.000 1.100 103 R CA 1.376 57.640 56.100 0.274 0.000 0.991 103 R CB -0.485 29.976 30.300 0.269 0.000 0.893 103 R HN 0.500 nan 8.270 nan 0.000 0.443 104 W N 2.523 123.789 121.300 -0.055 0.000 2.425 104 W HA -0.112 4.549 4.660 0.001 0.000 0.277 104 W C 2.020 178.472 176.519 -0.111 0.000 1.231 104 W CA 0.959 58.264 57.345 -0.067 0.000 1.248 104 W CB -0.584 28.826 29.460 -0.083 0.000 1.117 104 W HN 0.307 nan 8.180 nan 0.000 0.568 105 E N -0.730 119.475 120.200 0.010 0.000 2.267 105 E HA -0.233 4.118 4.350 0.001 0.000 0.197 105 E C 1.257 177.719 176.600 -0.231 0.000 0.998 105 E CA 1.557 57.867 56.400 -0.150 0.000 0.830 105 E CB -0.771 28.790 29.700 -0.232 0.000 0.751 105 E HN 0.354 nan 8.360 nan 0.000 0.491 106 H N 0.371 119.493 119.070 0.086 0.000 2.553 106 H HA 0.099 4.656 4.556 0.002 0.000 0.265 106 H C 1.803 177.144 175.328 0.020 0.000 0.964 106 H CA 1.160 57.236 56.048 0.046 0.000 1.156 106 H CB 1.136 30.924 29.762 0.043 0.000 1.411 106 H HN 0.316 nan 8.280 nan 0.000 0.558 107 V N -3.275 116.688 119.914 0.081 0.000 3.398 107 V HA 0.289 4.410 4.120 0.001 0.000 0.298 107 V C 0.645 176.723 176.094 -0.028 0.000 1.496 107 V CA -0.222 62.086 62.300 0.013 0.000 1.044 107 V CB 0.107 31.909 31.823 -0.036 0.000 0.880 107 V HN -0.061 nan 8.190 nan 0.000 0.443 108 M N 3.255 122.849 119.600 -0.010 0.000 2.200 108 M HA 0.427 4.908 4.480 0.001 0.000 0.355 108 M C 0.729 177.024 176.300 -0.007 0.000 1.283 108 M CA 0.380 55.671 55.300 -0.015 0.000 1.124 108 M CB 1.402 34.017 32.600 0.024 0.000 1.625 108 M HN 0.573 nan 8.290 nan 0.000 0.463 109 S N 1.224 116.915 115.700 -0.015 0.000 2.632 109 S HA 0.155 4.626 4.470 0.001 0.000 0.267 109 S C 0.854 175.454 174.600 -0.001 0.000 1.276 109 S CA -0.760 57.435 58.200 -0.008 0.000 0.998 109 S CB 1.159 64.351 63.200 -0.013 0.000 0.953 109 S HN 0.848 nan 8.310 nan 0.000 0.547 110 E N 0.410 120.610 120.200 0.001 0.000 2.204 110 E HA -0.212 4.139 4.350 0.001 0.000 0.194 110 E C 0.687 177.289 176.600 0.003 0.000 0.989 110 E CA 1.277 57.679 56.400 0.003 0.000 0.824 110 E CB -0.211 29.491 29.700 0.003 0.000 0.756 110 E HN 0.707 nan 8.360 nan 0.000 0.477 111 D N 0.207 120.607 120.400 -0.000 0.000 2.104 111 D HA -0.156 4.485 4.640 0.001 0.000 0.194 111 D C 2.011 178.312 176.300 0.001 0.000 0.994 111 D CA 1.056 55.056 54.000 -0.001 0.000 0.830 111 D CB -0.176 40.621 40.800 -0.005 0.000 0.959 111 D HN 0.118 nan 8.370 nan 0.000 0.452 112 V N 1.212 121.126 119.914 -0.001 0.000 2.358 112 V HA -0.204 3.917 4.120 0.001 0.000 0.246 112 V C 2.273 178.376 176.094 0.014 0.000 1.047 112 V CA 1.542 63.844 62.300 0.004 0.000 1.035 112 V CB -0.366 31.455 31.823 -0.003 0.000 0.658 112 V HN 0.209 nan 8.190 nan 0.000 0.452 113 E N -0.170 120.039 120.200 0.015 0.000 2.085 113 E HA -0.260 4.091 4.350 0.001 0.000 0.194 113 E C 2.453 179.063 176.600 0.017 0.000 0.994 113 E CA 1.327 57.738 56.400 0.019 0.000 0.801 113 E CB -0.214 29.496 29.700 0.016 0.000 0.743 113 E HN 0.524 nan 8.360 nan 0.000 0.453 114 R N 0.386 120.894 120.500 0.012 0.000 2.091 114 R HA -0.083 4.258 4.340 0.001 0.000 0.238 114 R C 2.407 178.714 176.300 0.012 0.000 1.136 114 R CA 1.021 57.127 56.100 0.011 0.000 0.959 114 R CB -0.056 30.249 30.300 0.008 0.000 0.856 114 R HN 0.014 nan 8.270 nan 0.000 0.437 115 R N 0.702 121.209 120.500 0.012 0.000 2.075 115 R HA -0.066 4.275 4.340 0.001 0.000 0.232 115 R C 2.305 178.615 176.300 0.017 0.000 1.126 115 R CA 1.156 57.263 56.100 0.012 0.000 0.963 115 R CB -0.721 29.585 30.300 0.011 0.000 0.858 115 R HN 0.294 nan 8.270 nan 0.000 0.435 116 L N 0.276 121.512 121.223 0.022 0.000 2.083 116 L HA -0.136 4.205 4.340 0.001 0.000 0.209 116 L C 2.436 179.319 176.870 0.022 0.000 1.083 116 L CA 0.830 55.686 54.840 0.027 0.000 0.752 116 L CB -0.550 41.530 42.059 0.035 0.000 0.899 116 L HN -0.078 nan 8.230 nan 0.000 0.433 117 V N -0.206 119.720 119.914 0.020 0.000 2.392 117 V HA -0.269 3.851 4.120 0.001 0.000 0.249 117 V C 2.584 178.688 176.094 0.016 0.000 1.059 117 V CA 1.558 63.869 62.300 0.018 0.000 1.051 117 V CB -0.534 31.300 31.823 0.017 0.000 0.658 117 V HN 0.401 nan 8.190 nan 0.000 0.455 118 K N -0.162 120.247 120.400 0.015 0.000 2.021 118 K HA 0.014 4.335 4.320 0.001 0.000 0.205 118 K C 2.144 178.752 176.600 0.013 0.000 1.047 118 K CA 0.979 57.273 56.287 0.013 0.000 0.943 118 K CB -0.918 31.589 32.500 0.011 0.000 0.725 118 K HN 0.383 nan 8.250 nan 0.000 0.439 119 V N 1.923 121.846 119.914 0.015 0.000 2.407 119 V HA -0.168 3.953 4.120 0.001 0.000 0.248 119 V C 2.094 178.198 176.094 0.016 0.000 1.055 119 V CA 1.377 63.687 62.300 0.016 0.000 1.049 119 V CB -0.426 31.408 31.823 0.019 0.000 0.662 119 V HN 0.187 nan 8.190 nan 0.000 0.455 120 L N -0.103 121.130 121.223 0.017 0.000 2.612 120 L HA 0.214 4.555 4.340 0.001 0.000 0.230 120 L C 0.469 177.347 176.870 0.013 0.000 1.140 120 L CA 0.237 55.086 54.840 0.016 0.000 0.896 120 L CB -0.957 41.113 42.059 0.018 0.000 1.065 120 L HN 0.502 nan 8.230 nan 0.000 0.447 121 N N 1.055 119.763 118.700 0.013 0.000 2.746 121 N HA -0.225 4.516 4.740 0.001 0.000 0.250 121 N C -0.677 174.840 175.510 0.012 0.000 1.055 121 N CA 0.431 53.488 53.050 0.011 0.000 0.699 121 N CB -1.543 36.949 38.487 0.009 0.000 0.919 121 N HN 0.505 nan 8.380 nan 0.000 0.548 122 N N -2.652 116.057 118.700 0.014 0.000 2.641 122 N HA -0.142 4.599 4.740 0.001 0.000 0.267 122 N C -2.652 172.868 175.510 0.017 0.000 1.087 122 N CA 0.540 53.599 53.050 0.015 0.000 0.731 122 N CB -0.275 38.221 38.487 0.014 0.000 0.886 122 N HN 0.435 nan 8.380 nan 0.000 0.547 123 P HA 0.131 nan 4.420 nan 0.000 0.274 123 P C 0.502 177.818 177.300 0.027 0.000 1.231 123 P CA -0.078 63.035 63.100 0.023 0.000 0.790 123 P CB 1.267 32.981 31.700 0.023 0.000 0.951 124 T N -3.404 111.169 114.554 0.031 0.000 2.986 124 T HA 0.162 4.513 4.350 0.001 0.000 0.264 124 T C 0.560 175.288 174.700 0.047 0.000 0.964 124 T CA 0.131 62.253 62.100 0.036 0.000 0.895 124 T CB -0.333 68.555 68.868 0.033 0.000 1.163 124 T HN 0.590 nan 8.240 nan 0.000 0.517 125 T N 0.699 115.282 114.554 0.049 0.000 2.906 125 T HA 0.713 5.063 4.350 0.001 0.000 0.295 125 T C -0.026 174.717 174.700 0.071 0.000 1.061 125 T CA -0.304 61.834 62.100 0.065 0.000 1.000 125 T CB 1.975 70.880 68.868 0.063 0.000 1.103 125 T HN 0.352 nan 8.240 nan 0.000 0.486 126 S N 0.894 116.657 115.700 0.104 0.000 2.634 126 S HA 0.413 4.883 4.470 0.001 0.000 0.261 126 S C -1.812 172.836 174.600 0.079 0.000 1.271 126 S CA -1.172 57.099 58.200 0.117 0.000 0.985 126 S CB 0.147 63.475 63.200 0.213 0.000 0.968 126 S HN 0.551 nan 8.310 nan 0.000 0.568 127 P HA 0.092 nan 4.420 nan 0.000 0.230 127 P C 0.197 177.347 177.300 -0.249 0.000 1.158 127 P CA 0.887 63.905 63.100 -0.137 0.000 0.769 127 P CB -0.217 31.309 31.700 -0.290 0.000 0.807 128 F N -1.445 118.584 119.950 0.132 0.000 2.693 128 F HA 0.397 4.925 4.527 0.002 0.000 0.303 128 F C 1.801 177.680 175.800 0.132 0.000 1.097 128 F CA 0.403 58.488 58.000 0.143 0.000 1.330 128 F CB -0.418 38.560 39.000 -0.036 0.000 1.067 128 F HN -0.015 nan 8.300 nan 0.000 0.565 129 G N 0.164 109.082 108.800 0.196 0.000 2.179 129 G HA2 -0.277 3.684 3.960 0.001 0.000 0.260 129 G HA3 -0.277 3.684 3.960 0.001 0.000 0.260 129 G C 0.034 175.012 174.900 0.129 0.000 0.977 129 G CA -0.330 44.853 45.100 0.138 0.000 0.641 129 G HN 0.306 nan 8.290 nan 0.000 0.533 130 N N 2.181 120.975 118.700 0.157 0.000 2.514 130 N HA 0.392 5.133 4.740 0.001 0.000 0.277 130 N C -2.480 173.099 175.510 0.116 0.000 1.126 130 N CA -1.099 52.030 53.050 0.132 0.000 0.978 130 N CB 1.442 40.018 38.487 0.148 0.000 1.106 130 N HN 0.182 nan 8.380 nan 0.000 0.461 131 P HA 0.099 nan 4.420 nan 0.000 0.268 131 P C 0.018 177.376 177.300 0.096 0.000 1.205 131 P CA 0.152 63.304 63.100 0.086 0.000 0.771 131 P CB 0.834 32.581 31.700 0.078 0.000 0.858 132 I N 5.678 126.296 120.570 0.079 0.000 2.322 132 I HA 0.160 4.331 4.170 0.001 0.000 0.292 132 I C -1.428 174.727 176.117 0.063 0.000 1.060 132 I CA -2.006 59.336 61.300 0.071 0.000 1.309 132 I CB 1.002 39.036 38.000 0.057 0.000 1.415 132 I HN 0.226 nan 8.210 nan 0.000 0.492 133 P HA 0.182 nan 4.420 nan 0.000 0.278 133 P C 0.486 177.804 177.300 0.030 0.000 1.266 133 P CA -0.105 63.032 63.100 0.062 0.000 0.807 133 P CB 0.941 32.692 31.700 0.085 0.000 1.094 134 G N 0.451 109.271 108.800 0.034 0.000 2.258 134 G HA2 -0.277 3.684 3.960 0.001 0.000 0.274 134 G HA3 -0.277 3.684 3.960 0.001 0.000 0.274 134 G C 0.823 175.734 174.900 0.019 0.000 1.021 134 G CA 0.458 45.571 45.100 0.022 0.000 0.798 134 G HN 0.496 nan 8.290 nan 0.000 0.507 135 L N -0.572 120.666 121.223 0.024 0.000 2.191 135 L HA -0.051 4.290 4.340 0.001 0.000 0.212 135 L C 2.488 179.370 176.870 0.019 0.000 1.103 135 L CA 1.542 56.395 54.840 0.022 0.000 0.769 135 L CB -0.348 41.726 42.059 0.025 0.000 0.908 135 L HN 0.296 nan 8.230 nan 0.000 0.438 136 D N 0.068 120.480 120.400 0.021 0.000 2.178 136 D HA -0.170 4.471 4.640 0.001 0.000 0.201 136 D C 1.779 178.088 176.300 0.015 0.000 0.980 136 D CA 1.017 55.028 54.000 0.018 0.000 0.842 136 D CB 0.059 40.871 40.800 0.020 0.000 0.948 136 D HN 0.402 nan 8.370 nan 0.000 0.472 137 E N 0.547 120.756 120.200 0.015 0.000 2.338 137 E HA -0.047 4.304 4.350 0.001 0.000 0.197 137 E C 2.075 178.681 176.600 0.010 0.000 1.007 137 E CA 0.171 56.578 56.400 0.012 0.000 0.849 137 E CB -0.036 29.670 29.700 0.010 0.000 0.774 137 E HN 0.424 nan 8.360 nan 0.000 0.506 138 L N -0.396 120.833 121.223 0.011 0.000 2.592 138 L HA 0.193 4.534 4.340 0.001 0.000 0.227 138 L C 1.146 178.022 176.870 0.011 0.000 1.127 138 L CA 0.364 55.210 54.840 0.011 0.000 0.884 138 L CB -0.037 42.030 42.059 0.012 0.000 1.065 138 L HN 0.190 nan 8.230 nan 0.000 0.457 139 G N 0.896 109.703 108.800 0.011 0.000 2.131 139 G HA2 -0.248 3.713 3.960 0.001 0.000 0.223 139 G HA3 -0.248 3.713 3.960 0.001 0.000 0.223 139 G C 0.157 175.064 174.900 0.012 0.000 0.990 139 G CA 0.179 45.285 45.100 0.011 0.000 0.671 139 G HN 0.229 nan 8.290 nan 0.000 0.521 140 V N 0.265 120.187 119.914 0.013 0.000 2.465 140 V HA 0.869 4.990 4.120 0.001 0.000 0.279 140 V C 0.796 176.899 176.094 0.015 0.000 1.045 140 V CA 0.315 62.623 62.300 0.014 0.000 0.938 140 V CB 1.399 33.231 31.823 0.016 0.000 0.986 140 V HN 1.254 nan 8.190 nan 0.000 0.467 141 G N 6.023 114.831 108.800 0.013 0.000 2.420 141 G HA2 0.628 4.589 3.960 0.001 0.000 0.284 141 G HA3 0.628 4.589 3.960 0.001 0.000 0.284 141 G C -2.484 172.424 174.900 0.015 0.000 1.177 141 G CA -1.190 43.918 45.100 0.013 0.000 0.841 141 G HN 0.813 nan 8.290 nan 0.000 0.527 142 P HA 0.247 nan 4.420 nan 0.000 0.272 142 P C -0.407 176.902 177.300 0.014 0.000 1.223 142 P CA -0.271 62.838 63.100 0.016 0.000 0.784 142 P CB 1.272 32.983 31.700 0.017 0.000 0.923 143 E N 1.563 121.772 120.200 0.015 0.000 2.250 143 E HA 0.412 4.763 4.350 0.001 0.000 0.265 143 E C -1.976 174.632 176.600 0.013 0.000 1.033 143 E CA -1.875 54.533 56.400 0.013 0.000 0.888 143 E CB -0.611 29.097 29.700 0.014 0.000 1.151 143 E HN 0.366 nan 8.360 nan 0.000 0.412 144 P HA 0.296 nan 4.420 nan 0.000 0.268 144 P C -0.246 177.060 177.300 0.011 0.000 1.208 144 P CA 0.311 63.417 63.100 0.010 0.000 0.777 144 P CB 0.333 32.038 31.700 0.009 0.000 0.875 145 G N 0.154 108.961 108.800 0.011 0.000 2.719 145 G HA2 0.347 4.308 3.960 0.001 0.000 0.686 145 G HA3 0.347 4.308 3.960 0.001 0.000 0.686 145 G C -0.870 174.038 174.900 0.013 0.000 1.201 145 G CA -0.444 44.663 45.100 0.011 0.000 0.768 145 G HN 0.639 nan 8.290 nan 0.000 0.629 146 A N 0.497 123.325 122.820 0.014 0.000 2.337 146 A HA 0.963 5.284 4.320 0.001 0.000 0.331 146 A C 0.329 177.923 177.584 0.017 0.000 1.137 146 A CA 0.866 52.912 52.037 0.015 0.000 0.807 146 A CB 1.167 20.175 19.000 0.013 0.000 1.250 146 A HN 2.340 nan 8.150 nan 0.000 0.468 147 D N -0.166 120.246 120.400 0.020 0.000 2.339 147 D HA 0.570 5.211 4.640 0.001 0.000 0.241 147 D C 0.032 176.344 176.300 0.021 0.000 1.183 147 D CA 0.978 54.992 54.000 0.023 0.000 0.859 147 D CB 0.060 40.878 40.800 0.030 0.000 1.067 147 D HN 1.441 nan 8.370 nan 0.000 0.484 148 D N -1.566 118.845 120.400 0.019 0.000 3.028 148 D HA 0.827 5.467 4.640 0.001 0.000 0.328 148 D C 0.293 176.601 176.300 0.014 0.000 1.380 148 D CA 0.563 54.572 54.000 0.016 0.000 0.738 148 D CB -0.238 40.570 40.800 0.013 0.000 1.312 148 D HN 1.801 nan 8.370 nan 0.000 0.454 149 A N -0.835 121.991 122.820 0.011 0.000 3.155 149 A HA 0.553 4.873 4.320 0.001 0.000 0.119 149 A C -0.614 176.974 177.584 0.007 0.000 1.394 149 A CA 0.958 53.000 52.037 0.009 0.000 1.870 149 A CB -0.374 18.632 19.000 0.010 0.000 1.800 149 A HN 1.736 nan 8.150 nan 0.000 0.783 150 N N 0.281 118.984 118.700 0.006 0.000 2.664 150 N HA 0.425 5.166 4.740 0.001 0.000 0.287 150 N C -1.548 173.964 175.510 0.004 0.000 1.869 150 N CA -0.439 52.614 53.050 0.004 0.000 0.832 150 N CB 1.068 39.557 38.487 0.003 0.000 1.293 150 N HN 0.244 nan 8.380 nan 0.000 0.498 151 L N 2.015 123.241 121.223 0.005 0.000 2.319 151 L HA 0.314 4.655 4.340 0.001 0.000 0.280 151 L C 0.108 176.978 176.870 0.000 0.000 1.099 151 L CA -0.670 54.173 54.840 0.005 0.000 0.828 151 L CB 1.308 43.373 42.059 0.010 0.000 1.150 151 L HN 0.290 nan 8.230 nan 0.000 0.442 152 V N 2.250 122.162 119.914 -0.004 0.000 2.555 152 V HA 0.629 4.750 4.120 0.001 0.000 0.302 152 V C 0.193 176.275 176.094 -0.019 0.000 1.038 152 V CA -1.147 61.146 62.300 -0.012 0.000 0.887 152 V CB 1.518 33.333 31.823 -0.014 0.000 0.991 152 V HN 0.731 nan 8.190 nan 0.000 0.434 153 R N 2.355 122.836 120.500 -0.031 0.000 2.694 153 R HA 0.380 4.721 4.340 0.001 0.000 0.268 153 R C 1.084 177.339 176.300 -0.075 0.000 1.061 153 R CA -0.233 55.836 56.100 -0.053 0.000 1.133 153 R CB 0.705 30.961 30.300 -0.073 0.000 1.020 153 R HN 0.928 nan 8.270 nan 0.000 0.475 154 L N 1.545 122.718 121.223 -0.084 0.000 2.191 154 L HA -0.167 4.173 4.340 0.001 0.000 0.212 154 L C 2.116 178.920 176.870 -0.110 0.000 1.103 154 L CA 1.716 56.508 54.840 -0.079 0.000 0.769 154 L CB -0.395 41.625 42.059 -0.064 0.000 0.908 154 L HN 0.849 nan 8.230 nan 0.000 0.438 155 T N -4.473 109.958 114.554 -0.206 0.000 3.118 155 T HA -0.082 4.269 4.350 0.001 0.000 0.260 155 T C 1.330 175.959 174.700 -0.118 0.000 1.139 155 T CA 0.570 62.533 62.100 -0.228 0.000 1.085 155 T CB -0.068 68.444 68.868 -0.593 0.000 0.934 155 T HN 0.378 nan 8.240 nan 0.000 0.518 156 E N 0.384 120.527 120.200 -0.096 0.000 2.447 156 E HA 0.286 4.637 4.350 0.001 0.000 0.195 156 E C 0.083 176.665 176.600 -0.030 0.000 1.028 156 E CA -0.232 56.139 56.400 -0.049 0.000 0.876 156 E CB 0.092 29.766 29.700 -0.042 0.000 0.885 156 E HN 0.525 nan 8.360 nan 0.000 0.500 157 L N 3.336 124.540 121.223 -0.031 0.000 2.426 157 L HA 0.190 4.531 4.340 0.001 0.000 0.271 157 L C -1.844 175.020 176.870 -0.011 0.000 1.169 157 L CA -1.814 53.015 54.840 -0.018 0.000 0.836 157 L CB -0.158 41.890 42.059 -0.017 0.000 1.112 157 L HN -0.069 nan 8.230 nan 0.000 0.465 158 P HA 0.176 nan 4.420 nan 0.000 0.279 158 P C -0.724 176.574 177.300 -0.002 0.000 1.239 158 P CA -0.526 62.572 63.100 -0.004 0.000 0.789 158 P CB 1.082 32.780 31.700 -0.003 0.000 0.933 159 A N 2.048 124.867 122.820 -0.000 0.000 2.531 159 A HA 0.519 4.840 4.320 0.001 0.000 0.236 159 A C 0.898 178.482 177.584 0.000 0.000 1.062 159 A CA 1.106 53.143 52.037 0.001 0.000 0.760 159 A CB -0.879 18.121 19.000 0.001 0.000 0.995 159 A HN 0.908 nan 8.150 nan 0.000 0.501 160 G N -0.098 108.703 108.800 0.001 0.000 2.398 160 G HA2 0.378 4.339 3.960 0.001 0.000 0.251 160 G HA3 0.378 4.339 3.960 0.001 0.000 0.251 160 G C -0.070 174.830 174.900 0.001 0.000 1.277 160 G CA 0.150 45.250 45.100 0.000 0.000 0.927 160 G HN 1.166 nan 8.290 nan 0.000 0.477 161 S N 0.969 116.669 115.700 0.000 0.000 2.614 161 S HA 0.614 5.085 4.470 0.001 0.000 0.265 161 S C -2.142 172.459 174.600 0.001 0.000 1.303 161 S CA -0.622 57.579 58.200 0.001 0.000 1.000 161 S CB 0.638 63.838 63.200 0.000 0.000 0.935 161 S HN 0.448 nan 8.310 nan 0.000 0.551 162 P HA 0.134 nan 4.420 nan 0.000 0.265 162 P C -1.438 175.863 177.300 0.001 0.000 1.193 162 P CA -0.097 63.004 63.100 0.002 0.000 0.765 162 P CB 0.287 31.989 31.700 0.003 0.000 0.823 163 V N 2.669 122.584 119.914 0.000 0.000 2.417 163 V HA 0.557 4.678 4.120 0.001 0.000 0.291 163 V C 0.358 176.452 176.094 -0.000 0.000 1.024 163 V CA -1.038 61.261 62.300 -0.001 0.000 0.861 163 V CB 1.485 33.307 31.823 -0.002 0.000 0.985 163 V HN 0.647 nan 8.190 nan 0.000 0.436 164 A N 5.168 127.988 122.820 -0.000 0.000 2.354 164 A HA 0.708 5.029 4.320 0.001 0.000 0.281 164 A C -0.091 177.492 177.584 -0.001 0.000 1.174 164 A CA -0.158 51.879 52.037 -0.000 0.000 0.828 164 A CB 0.357 19.357 19.000 -0.000 0.000 1.099 164 A HN 1.431 nan 8.150 nan 0.000 0.516 165 V N 0.732 120.646 119.914 -0.001 0.000 3.141 165 V HA 0.857 4.978 4.120 0.001 0.000 0.312 165 V C -0.464 175.629 176.094 -0.001 0.000 1.157 165 V CA -0.826 61.473 62.300 -0.001 0.000 1.041 165 V CB 1.397 33.219 31.823 -0.001 0.000 1.071 165 V HN 1.164 nan 8.190 nan 0.000 0.441 166 V N 2.281 122.195 119.914 0.001 0.000 2.409 166 V HA 0.615 4.736 4.120 0.001 0.000 0.291 166 V C -0.111 175.987 176.094 0.007 0.000 1.020 166 V CA -0.376 61.925 62.300 0.001 0.000 0.848 166 V CB 1.626 33.449 31.823 -0.000 0.000 0.990 166 V HN 0.939 nan 8.190 nan 0.000 0.430 167 V N 9.096 129.015 119.914 0.009 0.000 2.585 167 V HA 0.343 4.464 4.120 0.001 0.000 0.296 167 V C 1.151 177.263 176.094 0.031 0.000 1.035 167 V CA 0.024 62.337 62.300 0.023 0.000 1.084 167 V CB 0.834 32.674 31.823 0.029 0.000 0.953 167 V HN 0.951 nan 8.190 nan 0.000 0.483 168 R N 2.205 122.730 120.500 0.041 0.000 2.243 168 R HA 0.305 4.646 4.340 0.001 0.000 0.193 168 R C 0.160 176.504 176.300 0.075 0.000 0.933 168 R CA 0.440 56.568 56.100 0.047 0.000 1.105 168 R CB 0.435 30.756 30.300 0.035 0.000 1.169 168 R HN 0.743 nan 8.270 nan 0.000 0.599 169 Q N 0.594 120.442 119.800 0.080 0.000 2.359 169 Q HA 0.502 4.843 4.340 0.001 0.000 0.274 169 Q C -1.388 174.680 176.000 0.113 0.000 1.074 169 Q CA -0.705 55.162 55.803 0.107 0.000 0.810 169 Q CB 2.898 31.686 28.738 0.083 0.000 1.342 169 Q HN -0.105 nan 8.270 nan 0.000 0.427 170 L N 1.784 123.100 121.223 0.156 0.000 2.353 170 L HA 0.345 4.686 4.340 0.001 0.000 0.270 170 L C 0.422 177.310 176.870 0.031 0.000 1.003 170 L CA -0.469 54.438 54.840 0.112 0.000 0.862 170 L CB 1.486 43.663 42.059 0.197 0.000 1.221 170 L HN 0.693 nan 8.230 nan 0.000 0.430 171 T N -2.335 112.215 114.554 -0.006 0.000 2.726 171 T HA 0.159 4.510 4.350 0.001 0.000 0.294 171 T C 1.136 175.746 174.700 -0.149 0.000 1.013 171 T CA -0.544 61.535 62.100 -0.036 0.000 0.996 171 T CB 0.885 69.753 68.868 -0.000 0.000 1.016 171 T HN 0.520 nan 8.240 nan 0.000 0.529 172 E N 0.008 120.116 120.200 -0.153 0.000 2.160 172 E HA -0.194 4.157 4.350 0.001 0.000 0.195 172 E C 1.845 178.266 176.600 -0.299 0.000 0.991 172 E CA 1.596 57.816 56.400 -0.299 0.000 0.810 172 E CB -0.749 28.854 29.700 -0.162 0.000 0.742 172 E HN 0.878 nan 8.360 nan 0.000 0.466 173 H N 0.872 119.809 119.070 -0.222 0.000 2.352 173 H HA -0.061 4.495 4.556 0.001 0.000 0.299 173 H C 2.016 177.224 175.328 -0.200 0.000 1.097 173 H CA 1.550 57.493 56.048 -0.175 0.000 1.311 173 H CB -0.254 29.443 29.762 -0.108 0.000 1.377 173 H HN 0.033 nan 8.280 nan 0.000 0.504 174 V N 0.247 120.003 119.914 -0.263 0.000 2.667 174 V HA -0.168 3.953 4.120 0.001 0.000 0.252 174 V C 1.805 177.690 176.094 -0.348 0.000 1.065 174 V CA 1.823 63.947 62.300 -0.294 0.000 1.083 174 V CB -0.288 31.442 31.823 -0.155 0.000 0.692 174 V HN 0.545 nan 8.190 nan 0.000 0.468 175 Q N -0.007 119.481 119.800 -0.519 0.000 2.224 175 Q HA -0.060 4.280 4.340 0.001 0.000 0.203 175 Q C 2.098 177.752 176.000 -0.577 0.000 0.970 175 Q CA 1.373 56.737 55.803 -0.732 0.000 0.865 175 Q CB -0.427 27.520 28.738 -1.319 0.000 0.922 175 Q HN 0.709 nan 8.270 nan 0.000 0.445 176 G N 0.557 109.064 108.800 -0.488 0.000 2.744 176 G HA2 -0.148 3.813 3.960 0.001 0.000 0.211 176 G HA3 -0.148 3.813 3.960 0.001 0.000 0.211 176 G C 0.129 174.957 174.900 -0.121 0.000 1.143 176 G CA 0.047 45.048 45.100 -0.166 0.000 0.788 176 G HN 0.129 nan 8.290 nan 0.000 0.534 177 D N 0.636 120.925 120.400 -0.185 0.000 2.485 177 D HA 0.149 4.790 4.640 0.001 0.000 0.221 177 D C 1.351 177.602 176.300 -0.083 0.000 1.112 177 D CA -0.760 53.164 54.000 -0.127 0.000 0.911 177 D CB 0.803 41.505 40.800 -0.164 0.000 1.019 177 D HN -0.044 nan 8.370 nan 0.000 0.516 178 I N 3.540 124.085 120.570 -0.042 0.000 2.194 178 I HA -0.270 3.900 4.170 0.001 0.000 0.246 178 I C 1.349 177.465 176.117 -0.003 0.000 1.093 178 I CA 1.639 62.929 61.300 -0.016 0.000 1.355 178 I CB 0.070 38.072 38.000 0.002 0.000 1.046 178 I HN 0.304 nan 8.210 nan 0.000 0.413 179 D N -0.046 120.351 120.400 -0.005 0.000 2.097 179 D HA -0.189 4.452 4.640 0.001 0.000 0.195 179 D C 2.092 178.396 176.300 0.008 0.000 0.989 179 D CA 1.413 55.416 54.000 0.005 0.000 0.827 179 D CB -0.463 40.338 40.800 0.002 0.000 0.966 179 D HN 0.335 nan 8.370 nan 0.000 0.456 180 L N 0.475 121.690 121.223 -0.012 0.000 2.056 180 L HA -0.050 4.291 4.340 0.001 0.000 0.207 180 L C 2.067 178.948 176.870 0.019 0.000 1.078 180 L CA 1.088 55.924 54.840 -0.008 0.000 0.749 180 L CB -0.522 41.513 42.059 -0.041 0.000 0.901 180 L HN -0.084 nan 8.230 nan 0.000 0.433 181 I N -0.844 119.729 120.570 0.006 0.000 2.315 181 I HA -0.243 3.928 4.170 0.001 0.000 0.248 181 I C 2.168 178.387 176.117 0.170 0.000 1.117 181 I CA 1.764 63.102 61.300 0.063 0.000 1.404 181 I CB -0.517 37.447 38.000 -0.059 0.000 1.071 181 I HN 0.294 nan 8.210 nan 0.000 0.419 182 T N 0.453 115.074 114.554 0.112 0.000 2.777 182 T HA -0.132 4.218 4.350 0.001 0.000 0.266 182 T C 2.069 176.827 174.700 0.097 0.000 1.040 182 T CA 1.207 63.381 62.100 0.124 0.000 1.141 182 T CB -0.212 68.702 68.868 0.078 0.000 0.868 182 T HN 0.336 nan 8.240 nan 0.000 0.444 183 R N 0.511 121.049 120.500 0.063 0.000 2.096 183 R HA 0.042 4.383 4.340 0.001 0.000 0.235 183 R C 2.441 178.755 176.300 0.023 0.000 1.127 183 R CA 0.991 57.112 56.100 0.035 0.000 0.968 183 R CB -0.578 29.737 30.300 0.025 0.000 0.861 183 R HN 0.377 nan 8.270 nan 0.000 0.440 184 L N 0.761 122.026 121.223 0.070 0.000 2.056 184 L HA -0.183 4.158 4.340 0.001 0.000 0.207 184 L C 2.634 179.523 176.870 0.031 0.000 1.078 184 L CA 1.399 56.281 54.840 0.070 0.000 0.749 184 L CB -0.456 41.695 42.059 0.153 0.000 0.901 184 L HN 0.143 nan 8.230 nan 0.000 0.433 185 K N 0.364 120.846 120.400 0.137 0.000 2.009 185 K HA -0.229 4.091 4.320 0.001 0.000 0.210 185 K C 1.696 178.226 176.600 -0.117 0.000 1.049 185 K CA 2.076 58.348 56.287 -0.024 0.000 0.929 185 K CB -0.103 32.508 32.500 0.185 0.000 0.714 185 K HN 0.171 nan 8.250 nan 0.000 0.440 186 D N 0.110 120.474 120.400 -0.060 0.000 2.218 186 D HA -0.116 4.525 4.640 0.001 0.000 0.204 186 D C 1.479 177.609 176.300 -0.283 0.000 0.976 186 D CA 1.362 55.306 54.000 -0.093 0.000 0.853 186 D CB -0.060 40.731 40.800 -0.016 0.000 0.939 186 D HN 0.436 nan 8.370 nan 0.000 0.481 187 A N -0.437 122.159 122.820 -0.373 0.000 2.251 187 A HA 0.432 4.753 4.320 0.001 0.000 0.209 187 A C 1.681 178.927 177.584 -0.562 0.000 1.187 187 A CA 0.869 52.449 52.037 -0.762 0.000 0.823 187 A CB -0.110 18.674 19.000 -0.360 0.000 0.846 187 A HN 0.210 nan 8.150 nan 0.000 0.486 188 G N -1.125 107.467 108.800 -0.346 0.000 2.147 188 G HA2 -0.195 3.766 3.960 0.001 0.000 0.244 188 G HA3 -0.195 3.766 3.960 0.001 0.000 0.244 188 G C 0.143 174.928 174.900 -0.192 0.000 1.005 188 G CA 0.173 45.121 45.100 -0.254 0.000 0.713 188 G HN 0.804 nan 8.290 nan 0.000 0.515 189 V N 1.448 121.271 119.914 -0.153 0.000 2.153 189 V HA 0.473 4.594 4.120 0.001 0.000 0.250 189 V C 0.958 177.026 176.094 -0.043 0.000 1.334 189 V CA 0.196 62.455 62.300 -0.069 0.000 1.249 189 V CB 0.246 32.059 31.823 -0.017 0.000 1.371 189 V HN 1.010 nan 8.190 nan 0.000 0.498 190 V N 2.408 122.258 119.914 -0.107 0.000 3.155 190 V HA 0.769 4.890 4.120 0.001 0.000 0.313 190 V C -2.851 173.225 176.094 -0.030 0.000 1.162 190 V CA -3.252 58.975 62.300 -0.121 0.000 1.048 190 V CB 2.078 33.630 31.823 -0.451 0.000 1.092 190 V HN 0.378 nan 8.190 nan 0.000 0.447 191 P HA 0.174 nan 4.420 nan 0.000 0.263 191 P C -0.059 177.232 177.300 -0.015 0.000 1.175 191 P CA 0.916 64.039 63.100 0.038 0.000 0.761 191 P CB -0.060 31.680 31.700 0.065 0.000 0.794 192 N N -1.402 117.295 118.700 -0.004 0.000 2.863 192 N HA -0.205 4.536 4.740 0.001 0.000 0.245 192 N C 0.036 175.530 175.510 -0.028 0.000 1.001 192 N CA 1.366 54.407 53.050 -0.015 0.000 0.901 192 N CB -1.852 36.623 38.487 -0.020 0.000 1.124 192 N HN 0.558 nan 8.380 nan 0.000 0.582 193 A N 0.747 123.546 122.820 -0.035 0.000 2.354 193 A HA 0.524 4.845 4.320 0.001 0.000 0.269 193 A C 0.606 178.176 177.584 -0.023 0.000 1.109 193 A CA -0.205 51.807 52.037 -0.041 0.000 0.800 193 A CB 0.566 19.530 19.000 -0.061 0.000 1.045 193 A HN 0.233 nan 8.150 nan 0.000 0.489 194 R N 0.509 120.997 120.500 -0.020 0.000 2.229 194 R HA 0.504 4.845 4.340 0.001 0.000 0.328 194 R C -0.416 175.880 176.300 -0.007 0.000 1.009 194 R CA -0.234 55.860 56.100 -0.011 0.000 0.864 194 R CB 1.199 31.494 30.300 -0.008 0.000 1.085 194 R HN 0.689 nan 8.270 nan 0.000 0.453 195 V N -1.172 118.740 119.914 -0.004 0.000 3.167 195 V HA 0.697 4.817 4.120 0.001 0.000 0.310 195 V C -0.284 175.812 176.094 0.002 0.000 1.207 195 V CA -1.000 61.300 62.300 0.000 0.000 1.059 195 V CB 2.068 33.890 31.823 -0.001 0.000 1.079 195 V HN 0.801 nan 8.190 nan 0.000 0.446 196 T N -0.077 114.480 114.554 0.005 0.000 2.856 196 T HA 0.845 5.196 4.350 0.001 0.000 0.283 196 T C -0.448 174.254 174.700 0.004 0.000 1.008 196 T CA -0.267 61.835 62.100 0.004 0.000 0.997 196 T CB 1.298 70.169 68.868 0.005 0.000 0.992 196 T HN 2.052 nan 8.240 nan 0.000 0.454 197 V N 0.389 120.305 119.914 0.002 0.000 2.735 197 V HA 0.901 5.022 4.120 0.001 0.000 0.310 197 V C -0.836 175.259 176.094 0.002 0.000 1.061 197 V CA -1.174 61.127 62.300 0.002 0.000 0.913 197 V CB 1.613 33.435 31.823 -0.002 0.000 1.005 197 V HN 1.200 nan 8.190 nan 0.000 0.428 198 E N 1.336 121.538 120.200 0.003 0.000 2.292 198 E HA 0.527 4.878 4.350 0.001 0.000 0.272 198 E C -0.943 175.660 176.600 0.006 0.000 0.881 198 E CA -0.737 55.665 56.400 0.004 0.000 0.754 198 E CB 2.037 31.740 29.700 0.005 0.000 1.201 198 E HN 0.578 nan 8.360 nan 0.000 0.425 199 T N 2.312 116.869 114.554 0.006 0.000 2.919 199 T HA 0.173 4.524 4.350 0.001 0.000 0.302 199 T C -0.141 174.566 174.700 0.012 0.000 1.031 199 T CA 0.166 62.271 62.100 0.010 0.000 1.127 199 T CB 1.021 69.894 68.868 0.009 0.000 0.952 199 T HN 0.408 nan 8.240 nan 0.000 0.540 200 T N 4.665 119.229 114.554 0.018 0.000 2.895 200 T HA 0.314 4.665 4.350 0.001 0.000 0.283 200 T C -1.276 173.433 174.700 0.015 0.000 1.014 200 T CA -1.561 60.549 62.100 0.016 0.000 1.037 200 T CB 1.504 70.385 68.868 0.021 0.000 1.006 200 T HN 0.305 nan 8.240 nan 0.000 0.468 201 P HA -0.150 nan 4.420 nan 0.000 0.219 201 P C 1.091 178.390 177.300 -0.002 0.000 1.159 201 P CA 1.140 64.242 63.100 0.003 0.000 0.944 201 P CB -0.082 31.620 31.700 0.002 0.000 0.792 202 G N -2.322 106.479 108.800 0.002 0.000 3.530 202 G HA2 0.362 4.322 3.960 0.001 0.000 0.269 202 G HA3 0.362 4.322 3.960 0.001 0.000 0.269 202 G C 0.998 175.892 174.900 -0.009 0.000 1.314 202 G CA 0.306 45.400 45.100 -0.009 0.000 1.441 202 G HN 0.528 nan 8.290 nan 0.000 0.595 203 G N -1.113 107.690 108.800 0.005 0.000 2.234 203 G HA2 -0.128 3.833 3.960 0.001 0.000 0.260 203 G HA3 -0.128 3.833 3.960 0.001 0.000 0.260 203 G C 0.928 175.940 174.900 0.186 0.000 0.987 203 G CA 0.321 45.463 45.100 0.069 0.000 0.625 203 G HN 1.162 nan 8.290 nan 0.000 0.532 204 G N -1.150 107.714 108.800 0.106 0.000 2.616 204 G HA2 0.617 4.578 3.960 0.001 0.000 0.268 204 G HA3 0.617 4.578 3.960 0.001 0.000 0.268 204 G C -0.448 174.481 174.900 0.049 0.000 1.213 204 G CA 0.302 45.453 45.100 0.084 0.000 0.926 204 G HN 1.071 nan 8.290 nan 0.000 0.523 205 V N -0.568 119.363 119.914 0.028 0.000 2.841 205 V HA 0.494 4.614 4.120 0.001 0.000 0.310 205 V C -0.130 175.971 176.094 0.012 0.000 1.090 205 V CA -0.687 61.621 62.300 0.014 0.000 0.930 205 V CB 2.315 34.137 31.823 -0.001 0.000 1.014 205 V HN 0.808 nan 8.190 nan 0.000 0.425 206 T N 5.470 120.030 114.554 0.011 0.000 2.794 206 T HA 0.653 5.004 4.350 0.001 0.000 0.280 206 T C -0.279 174.427 174.700 0.009 0.000 0.987 206 T CA -0.095 62.012 62.100 0.011 0.000 0.993 206 T CB 0.797 69.672 68.868 0.012 0.000 0.939 206 T HN 0.384 nan 8.240 nan 0.000 0.449 207 I N 3.102 123.678 120.570 0.010 0.000 2.336 207 I HA 0.402 4.573 4.170 0.001 0.000 0.292 207 I C -0.336 175.790 176.117 0.015 0.000 0.991 207 I CA -0.907 60.399 61.300 0.009 0.000 1.227 207 I CB 1.489 39.493 38.000 0.007 0.000 1.366 207 I HN 0.233 nan 8.210 nan 0.000 0.466 208 V N 7.740 127.663 119.914 0.016 0.000 2.398 208 V HA 0.458 4.579 4.120 0.001 0.000 0.286 208 V C -0.260 175.851 176.094 0.029 0.000 1.026 208 V CA -0.433 61.881 62.300 0.023 0.000 0.868 208 V CB 1.547 33.380 31.823 0.017 0.000 0.982 208 V HN 0.430 nan 8.190 nan 0.000 0.443 209 I N 6.815 127.415 120.570 0.050 0.000 2.466 209 I HA 0.479 4.650 4.170 0.001 0.000 0.289 209 I C -2.526 173.652 176.117 0.101 0.000 1.026 209 I CA -2.163 59.182 61.300 0.075 0.000 1.078 209 I CB 1.866 39.920 38.000 0.089 0.000 1.249 209 I HN 0.397 nan 8.210 nan 0.000 0.429 210 P HA 0.226 nan 4.420 nan 0.000 0.263 210 P C 0.946 178.253 177.300 0.011 0.000 1.195 210 P CA 0.416 63.536 63.100 0.033 0.000 0.762 210 P CB 0.602 32.312 31.700 0.017 0.000 0.799 211 G N 1.183 109.941 108.800 -0.070 0.000 2.175 211 G HA2 -0.165 3.796 3.960 0.001 0.000 0.244 211 G HA3 -0.165 3.796 3.960 0.001 0.000 0.244 211 G C 0.130 174.753 174.900 -0.463 0.000 0.982 211 G CA -0.289 44.669 45.100 -0.237 0.000 0.641 211 G HN 0.703 nan 8.290 nan 0.000 0.527 212 H N -0.213 118.852 119.070 -0.008 0.000 2.946 212 H HA 0.443 5.000 4.556 0.001 0.000 0.365 212 H C -0.506 174.821 175.328 -0.002 0.000 1.197 212 H CA -0.813 55.232 56.048 -0.006 0.000 1.131 212 H CB 1.346 31.104 29.762 -0.007 0.000 1.849 212 H HN 0.177 nan 8.280 nan 0.000 0.555 213 E N 1.218 121.498 120.200 0.133 0.000 2.383 213 E HA 0.073 4.424 4.350 0.001 0.000 0.264 213 E C -0.023 176.618 176.600 0.069 0.000 1.050 213 E CA -0.215 56.229 56.400 0.073 0.000 0.896 213 E CB 0.821 30.553 29.700 0.053 0.000 0.982 213 E HN 0.475 nan 8.360 nan 0.000 0.424 214 N N 0.181 118.908 118.700 0.045 0.000 2.345 214 N HA 0.003 4.744 4.740 0.001 0.000 0.243 214 N C -0.682 174.845 175.510 0.029 0.000 1.246 214 N CA 0.040 53.110 53.050 0.034 0.000 0.863 214 N CB 0.604 39.106 38.487 0.024 0.000 1.096 214 N HN 0.079 nan 8.380 nan 0.000 0.446 215 V N 2.038 121.965 119.914 0.021 0.000 2.378 215 V HA 0.205 4.326 4.120 0.001 0.000 0.288 215 V C 0.003 176.105 176.094 0.013 0.000 1.016 215 V CA -0.630 61.680 62.300 0.016 0.000 0.840 215 V CB 1.462 33.291 31.823 0.010 0.000 0.994 215 V HN 0.623 nan 8.190 nan 0.000 0.431 216 T N 6.808 121.370 114.554 0.013 0.000 2.799 216 T HA 0.624 4.975 4.350 0.001 0.000 0.286 216 T C -0.237 174.470 174.700 0.012 0.000 0.973 216 T CA -0.267 61.841 62.100 0.014 0.000 1.035 216 T CB 0.812 69.689 68.868 0.016 0.000 0.932 216 T HN 0.348 nan 8.240 nan 0.000 0.469 217 L N 5.474 126.704 121.223 0.012 0.000 2.296 217 L HA 0.427 4.768 4.340 0.001 0.000 0.286 217 L C -2.186 174.700 176.870 0.026 0.000 1.023 217 L CA -2.503 52.343 54.840 0.010 0.000 0.812 217 L CB 1.384 43.443 42.059 0.000 0.000 1.223 217 L HN 0.334 nan 8.230 nan 0.000 0.421 218 P HA -0.017 nan 4.420 nan 0.000 0.270 218 P C 0.344 177.704 177.300 0.099 0.000 1.223 218 P CA -0.093 63.048 63.100 0.069 0.000 0.785 218 P CB 0.582 32.319 31.700 0.061 0.000 0.923 219 H N 1.654 120.752 119.070 0.048 0.000 2.353 219 H HA -0.216 4.341 4.556 0.002 0.000 0.298 219 H C 1.723 177.140 175.328 0.150 0.000 1.103 219 H CA 2.493 58.583 56.048 0.069 0.000 1.293 219 H CB -0.042 29.763 29.762 0.072 0.000 1.372 219 H HN 0.586 nan 8.280 nan 0.000 0.501 220 E N -0.554 119.744 120.200 0.165 0.000 2.204 220 E HA -0.183 4.168 4.350 0.001 0.000 0.195 220 E C 1.518 178.212 176.600 0.157 0.000 0.990 220 E CA 1.327 57.820 56.400 0.156 0.000 0.821 220 E CB -0.064 29.752 29.700 0.193 0.000 0.750 220 E HN 0.430 nan 8.360 nan 0.000 0.477 221 M N 0.727 120.373 119.600 0.077 0.000 2.394 221 M HA 0.224 4.705 4.480 0.001 0.000 0.266 221 M C 2.409 178.709 176.300 -0.001 0.000 1.098 221 M CA 1.138 56.453 55.300 0.026 0.000 1.149 221 M CB -0.852 31.729 32.600 -0.033 0.000 1.369 221 M HN 0.294 nan 8.290 nan 0.000 0.450 222 A N -0.238 122.556 122.820 -0.043 0.000 1.978 222 A HA -0.196 4.125 4.320 0.001 0.000 0.220 222 A C 2.057 179.554 177.584 -0.144 0.000 1.170 222 A CA 1.485 53.462 52.037 -0.100 0.000 0.636 222 A CB -1.101 17.819 19.000 -0.134 0.000 0.810 222 A HN 0.481 nan 8.150 nan 0.000 0.448 223 H N -0.681 118.276 119.070 -0.188 0.000 2.456 223 H HA -0.021 4.535 4.556 0.001 0.000 0.296 223 H C 2.148 177.432 175.328 -0.074 0.000 1.079 223 H CA 1.326 57.281 56.048 -0.155 0.000 1.322 223 H CB -0.030 29.630 29.762 -0.170 0.000 1.388 223 H HN 0.520 nan 8.280 nan 0.000 0.538 224 A N 0.767 123.633 122.820 0.077 0.000 2.251 224 A HA 0.209 4.530 4.320 0.001 0.000 0.209 224 A C 0.647 178.244 177.584 0.022 0.000 1.187 224 A CA 0.045 52.111 52.037 0.048 0.000 0.823 224 A CB 0.256 19.285 19.000 0.048 0.000 0.846 224 A HN 0.022 nan 8.150 nan 0.000 0.486 225 V N 1.057 120.976 119.914 0.008 0.000 2.409 225 V HA 0.291 4.412 4.120 0.001 0.000 0.291 225 V C -0.386 175.712 176.094 0.006 0.000 1.020 225 V CA -0.735 61.574 62.300 0.014 0.000 0.848 225 V CB 1.573 33.403 31.823 0.011 0.000 0.990 225 V HN 0.328 nan 8.190 nan 0.000 0.430 226 K N 3.901 124.314 120.400 0.022 0.000 2.244 226 K HA 0.811 5.132 4.320 0.001 0.000 0.260 226 K C -0.630 175.981 176.600 0.018 0.000 0.951 226 K CA -0.572 55.724 56.287 0.014 0.000 0.826 226 K CB 2.451 34.963 32.500 0.020 0.000 1.108 226 K HN 0.600 nan 8.250 nan 0.000 0.433 227 V N -1.243 118.676 119.914 0.008 0.000 3.119 227 V HA 0.572 4.692 4.120 0.001 0.000 0.311 227 V C -1.001 175.096 176.094 0.005 0.000 1.259 227 V CA -0.889 61.416 62.300 0.008 0.000 1.067 227 V CB 2.104 33.928 31.823 0.003 0.000 1.123 227 V HN 0.762 nan 8.190 nan 0.000 0.463 228 E N 0.309 120.511 120.200 0.005 0.000 2.256 228 E HA 0.417 4.768 4.350 0.001 0.000 0.268 228 E C -1.323 175.278 176.600 0.001 0.000 0.877 228 E CA -0.853 55.549 56.400 0.003 0.000 0.757 228 E CB 2.408 32.111 29.700 0.005 0.000 1.183 228 E HN 0.637 nan 8.360 nan 0.000 0.418 229 K N 1.586 121.985 120.400 -0.001 0.000 2.401 229 K HA 0.155 4.476 4.320 0.001 0.000 0.278 229 K C 0.201 176.800 176.600 -0.001 0.000 1.018 229 K CA -0.274 56.012 56.287 -0.001 0.000 0.981 229 K CB 0.869 33.367 32.500 -0.002 0.000 0.933 229 K HN 0.185 nan 8.250 nan 0.000 0.477 230 V N 0.000 119.913 119.914 -0.001 0.000 2.409 230 V HA 0.000 4.121 4.120 0.001 0.000 0.244 230 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 230 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 230 V HN 0.000 nan 8.190 nan 0.000 0.556