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 2ivg_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE GPTKPF 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.713 125.288 120.570 0.008 0.000 2.815 2 I HA 0.161 4.333 4.170 0.004 0.000 0.291 2 I C -0.615 175.507 176.117 0.008 0.000 1.209 2 I CA 0.627 61.932 61.300 0.010 0.000 1.431 2 I CB 0.318 38.324 38.000 0.010 0.000 1.351 2 I HN 0.615 nan 8.210 nan 0.000 0.585 3 Q N 6.039 125.844 119.800 0.009 0.000 2.372 3 Q HA 0.462 4.804 4.340 0.004 0.000 0.273 3 Q C -1.146 174.858 176.000 0.006 0.000 1.078 3 Q CA -0.738 55.069 55.803 0.006 0.000 0.806 3 Q CB 2.151 30.892 28.738 0.006 0.000 1.332 3 Q HN 0.747 nan 8.270 nan 0.000 0.435 4 S N 0.983 116.685 115.700 0.004 0.000 2.570 4 S HA 0.649 5.121 4.470 0.004 0.000 0.286 4 S C -0.466 174.134 174.600 -0.001 0.000 1.099 4 S CA -0.879 57.322 58.200 0.002 0.000 0.913 4 S CB 2.421 65.621 63.200 0.002 0.000 1.085 4 S HN 0.365 nan 8.310 nan 0.000 0.480 5 Q N 0.788 120.587 119.800 -0.003 0.000 2.215 5 Q HA 0.514 4.856 4.340 0.004 0.000 0.256 5 Q C 0.588 176.585 176.000 -0.006 0.000 0.972 5 Q CA -0.544 55.257 55.803 -0.005 0.000 0.889 5 Q CB 1.742 30.476 28.738 -0.007 0.000 1.281 5 Q HN 0.933 nan 8.270 nan 0.000 0.456 6 I N -2.469 118.098 120.570 -0.006 0.000 4.439 6 I HA 0.366 4.539 4.170 0.004 0.000 0.331 6 I C 0.017 176.130 176.117 -0.007 0.000 1.345 6 I CA -0.231 61.065 61.300 -0.006 0.000 1.193 6 I CB 0.711 38.708 38.000 -0.005 0.000 1.221 6 I HN 0.241 nan 8.210 nan 0.000 0.429 7 N N 2.130 120.826 118.700 -0.007 0.000 2.504 7 N HA 0.274 5.016 4.740 0.004 0.000 0.280 7 N C 0.827 176.331 175.510 -0.009 0.000 1.052 7 N CA -0.799 52.247 53.050 -0.008 0.000 0.887 7 N CB 1.480 39.963 38.487 -0.006 0.000 1.323 7 N HN 0.288 nan 8.380 nan 0.000 0.509 8 R N 2.683 123.176 120.500 -0.011 0.000 2.193 8 R HA -0.031 4.312 4.340 0.004 0.000 0.229 8 R C 0.263 176.556 176.300 -0.011 0.000 1.110 8 R CA 0.906 56.998 56.100 -0.013 0.000 0.988 8 R CB -0.281 30.009 30.300 -0.016 0.000 0.871 8 R HN 0.355 nan 8.270 nan 0.000 0.458 9 N N 1.283 119.978 118.700 -0.008 0.000 2.289 9 N HA -0.101 4.642 4.740 0.004 0.000 0.184 9 N C 1.664 177.171 175.510 -0.005 0.000 1.016 9 N CA 1.070 54.116 53.050 -0.006 0.000 0.872 9 N CB -0.101 38.383 38.487 -0.005 0.000 0.973 9 N HN 0.240 nan 8.380 nan 0.000 0.433 10 I N 1.194 121.761 120.570 -0.005 0.000 2.142 10 I HA -0.184 3.988 4.170 0.004 0.000 0.240 10 I C 2.173 178.287 176.117 -0.004 0.000 1.078 10 I CA 1.174 62.471 61.300 -0.004 0.000 1.343 10 I CB -0.779 37.219 38.000 -0.004 0.000 1.046 10 I HN 0.100 nan 8.210 nan 0.000 0.405 11 R N 0.464 120.959 120.500 -0.007 0.000 2.115 11 R HA 0.034 4.376 4.340 0.004 0.000 0.226 11 R C 2.312 178.607 176.300 -0.008 0.000 1.100 11 R CA 0.657 56.752 56.100 -0.009 0.000 0.980 11 R CB -0.560 29.731 30.300 -0.016 0.000 0.875 11 R HN 0.396 nan 8.270 nan 0.000 0.445 12 L N 0.649 121.866 121.223 -0.009 0.000 2.046 12 L HA -0.186 4.156 4.340 0.004 0.000 0.208 12 L C 1.804 178.674 176.870 0.000 0.000 1.077 12 L CA 1.233 56.069 54.840 -0.006 0.000 0.747 12 L CB -0.495 41.559 42.059 -0.008 0.000 0.896 12 L HN 0.047 nan 8.230 nan 0.000 0.432 13 D N 0.172 120.572 120.400 0.000 0.000 2.123 13 D HA -0.195 4.448 4.640 0.004 0.000 0.196 13 D C 2.057 178.360 176.300 0.005 0.000 0.992 13 D CA 1.083 55.084 54.000 0.003 0.000 0.833 13 D CB -0.192 40.609 40.800 0.001 0.000 0.954 13 D HN 0.116 nan 8.370 nan 0.000 0.455 14 L N 0.984 122.209 121.223 0.004 0.000 2.042 14 L HA -0.126 4.216 4.340 0.004 0.000 0.210 14 L C 2.116 178.993 176.870 0.012 0.000 1.076 14 L CA 1.938 56.781 54.840 0.006 0.000 0.749 14 L CB -0.888 41.173 42.059 0.004 0.000 0.893 14 L HN -0.008 nan 8.230 nan 0.000 0.432 15 A N -0.665 122.163 122.820 0.012 0.000 1.917 15 A HA -0.270 4.052 4.320 0.004 0.000 0.219 15 A C 2.010 179.613 177.584 0.031 0.000 1.182 15 A CA 2.112 54.164 52.037 0.024 0.000 0.633 15 A CB -0.941 18.069 19.000 0.016 0.000 0.819 15 A HN 0.578 nan 8.150 nan 0.000 0.448 16 D N -0.080 120.333 120.400 0.022 0.000 2.117 16 D HA -0.043 4.599 4.640 0.004 0.000 0.197 16 D C 2.257 178.567 176.300 0.018 0.000 0.987 16 D CA 1.523 55.536 54.000 0.021 0.000 0.829 16 D CB -0.502 40.306 40.800 0.015 0.000 0.961 16 D HN 0.445 nan 8.370 nan 0.000 0.460 17 A N 0.826 123.654 122.820 0.013 0.000 1.902 17 A HA -0.135 4.187 4.320 0.004 0.000 0.217 17 A C 2.396 179.985 177.584 0.009 0.000 1.181 17 A CA 0.873 52.916 52.037 0.009 0.000 0.623 17 A CB -0.742 18.262 19.000 0.007 0.000 0.818 17 A HN 0.178 nan 8.150 nan 0.000 0.443 18 I N -0.235 120.345 120.570 0.017 0.000 2.163 18 I HA -0.284 3.889 4.170 0.004 0.000 0.243 18 I C 2.357 178.482 176.117 0.013 0.000 1.085 18 I CA 1.253 62.565 61.300 0.019 0.000 1.347 18 I CB -0.319 37.704 38.000 0.038 0.000 1.044 18 I HN 0.302 nan 8.210 nan 0.000 0.408 19 L N -0.292 120.949 121.223 0.029 0.000 2.131 19 L HA -0.222 4.120 4.340 0.004 0.000 0.210 19 L C 2.531 179.397 176.870 -0.007 0.000 1.092 19 L CA 0.797 55.649 54.840 0.020 0.000 0.759 19 L CB -0.480 41.613 42.059 0.056 0.000 0.903 19 L HN 0.304 nan 8.230 nan 0.000 0.435 20 L N -0.525 120.697 121.223 -0.001 0.000 2.005 20 L HA -0.196 4.146 4.340 0.004 0.000 0.207 20 L C 2.795 179.655 176.870 -0.018 0.000 1.072 20 L CA 2.070 56.906 54.840 -0.007 0.000 0.744 20 L CB -0.679 41.379 42.059 -0.002 0.000 0.895 20 L HN 0.188 nan 8.230 nan 0.000 0.433 21 S N -0.721 114.969 115.700 -0.017 0.000 2.370 21 S HA -0.309 4.163 4.470 0.004 0.000 0.226 21 S C 2.245 176.821 174.600 -0.040 0.000 1.033 21 S CA 1.887 60.073 58.200 -0.023 0.000 1.011 21 S CB -0.427 62.763 63.200 -0.016 0.000 0.852 21 S HN 0.531 nan 8.310 nan 0.000 0.457 22 K N 0.548 120.913 120.400 -0.058 0.000 2.032 22 K HA -0.084 4.238 4.320 0.004 0.000 0.209 22 K C 2.201 178.742 176.600 -0.100 0.000 1.048 22 K CA 1.396 57.621 56.287 -0.104 0.000 0.927 22 K CB -0.621 31.777 32.500 -0.170 0.000 0.712 22 K HN 0.430 nan 8.250 nan 0.000 0.441 23 A N 1.163 123.938 122.820 -0.075 0.000 1.898 23 A HA -0.150 4.173 4.320 0.004 0.000 0.216 23 A C 1.911 179.469 177.584 -0.043 0.000 1.181 23 A CA 1.626 53.628 52.037 -0.058 0.000 0.620 23 A CB -0.335 18.643 19.000 -0.036 0.000 0.819 23 A HN 0.322 nan 8.150 nan 0.000 0.442 24 K N -0.274 120.105 120.400 -0.035 0.000 2.148 24 K HA -0.076 4.246 4.320 0.004 0.000 0.204 24 K C 1.546 178.129 176.600 -0.029 0.000 1.050 24 K CA 1.425 57.697 56.287 -0.026 0.000 0.942 24 K CB -0.086 32.402 32.500 -0.020 0.000 0.724 24 K HN 0.391 nan 8.250 nan 0.000 0.446 25 K N 0.546 120.923 120.400 -0.037 0.000 2.444 25 K HA -0.048 4.274 4.320 0.004 0.000 0.193 25 K C -0.167 176.406 176.600 -0.045 0.000 1.024 25 K CA 0.279 56.543 56.287 -0.038 0.000 1.077 25 K CB 0.233 32.709 32.500 -0.040 0.000 0.833 25 K HN 0.028 nan 8.250 nan 0.000 0.517 26 D N 0.716 121.085 120.400 -0.051 0.000 2.751 26 D HA -0.167 4.475 4.640 0.004 0.000 0.233 26 D C -1.043 175.214 176.300 -0.071 0.000 1.149 26 D CA 0.422 54.389 54.000 -0.055 0.000 0.682 26 D CB -0.611 40.167 40.800 -0.036 0.000 1.068 26 D HN -0.049 nan 8.370 nan 0.000 0.429 27 L N 0.293 121.456 121.223 -0.100 0.000 2.418 27 L HA 0.451 4.793 4.340 0.004 0.000 0.265 27 L C 1.150 177.908 176.870 -0.187 0.000 1.143 27 L CA -0.320 54.447 54.840 -0.122 0.000 0.809 27 L CB 1.232 43.213 42.059 -0.129 0.000 1.124 27 L HN 0.249 nan 8.230 nan 0.000 0.456 28 S N 0.488 116.095 115.700 -0.154 0.000 2.651 28 S HA 0.440 4.912 4.470 0.004 0.000 0.291 28 S C 1.082 175.568 174.600 -0.189 0.000 1.141 28 S CA -0.539 57.559 58.200 -0.171 0.000 1.027 28 S CB 0.503 63.678 63.200 -0.042 0.000 1.043 28 S HN 0.380 nan 8.310 nan 0.000 0.530 29 F N 1.078 121.033 119.950 0.009 0.000 2.161 29 F HA -0.052 4.478 4.527 0.004 0.000 0.300 29 F C 2.864 178.671 175.800 0.012 0.000 1.089 29 F CA 1.437 59.442 58.000 0.009 0.000 1.282 29 F CB -0.731 38.274 39.000 0.008 0.000 1.010 29 F HN 0.792 nan 8.300 nan 0.000 0.485 30 A N -0.102 122.823 122.820 0.176 0.000 1.892 30 A HA -0.297 4.026 4.320 0.004 0.000 0.218 30 A C 2.150 179.775 177.584 0.067 0.000 1.188 30 A CA 2.138 54.237 52.037 0.103 0.000 0.631 30 A CB -0.931 18.115 19.000 0.076 0.000 0.822 30 A HN 0.479 nan 8.150 nan 0.000 0.447 31 E N -0.406 119.818 120.200 0.039 0.000 2.106 31 E HA -0.132 4.220 4.350 0.004 0.000 0.192 31 E C 1.897 178.511 176.600 0.024 0.000 0.984 31 E CA 1.028 57.439 56.400 0.018 0.000 0.806 31 E CB -0.209 29.487 29.700 -0.006 0.000 0.750 31 E HN 0.667 nan 8.360 nan 0.000 0.458 32 I N 0.998 121.585 120.570 0.029 0.000 2.226 32 I HA -0.243 3.929 4.170 0.004 0.000 0.245 32 I C 2.474 178.631 176.117 0.067 0.000 1.100 32 I CA 1.183 62.508 61.300 0.042 0.000 1.374 32 I CB -0.220 37.812 38.000 0.053 0.000 1.057 32 I HN 0.169 nan 8.210 nan 0.000 0.413 33 A N -0.471 122.403 122.820 0.089 0.000 2.067 33 A HA -0.133 4.190 4.320 0.004 0.000 0.217 33 A C 0.933 178.554 177.584 0.061 0.000 1.156 33 A CA 0.310 52.400 52.037 0.087 0.000 0.683 33 A CB -0.570 18.491 19.000 0.102 0.000 0.808 33 A HN 0.391 nan 8.150 nan 0.000 0.455 34 D N -0.918 119.512 120.400 0.049 0.000 2.487 34 D HA 0.354 4.997 4.640 0.004 0.000 0.243 34 D C 1.265 177.582 176.300 0.029 0.000 1.154 34 D CA 1.696 55.717 54.000 0.035 0.000 0.876 34 D CB 0.098 40.914 40.800 0.027 0.000 1.161 34 D HN 0.519 nan 8.370 nan 0.000 0.478 35 G N 2.500 111.315 108.800 0.025 0.000 2.195 35 G HA2 -0.334 3.628 3.960 0.004 0.000 0.246 35 G HA3 -0.334 3.628 3.960 0.004 0.000 0.246 35 G C 1.132 176.046 174.900 0.023 0.000 0.984 35 G CA 0.795 45.907 45.100 0.020 0.000 0.633 35 G HN 0.756 nan 8.290 nan 0.000 0.525 36 T N -1.853 112.721 114.554 0.032 0.000 3.043 36 T HA 0.398 4.750 4.350 0.004 0.000 0.263 36 T C 2.571 177.286 174.700 0.026 0.000 1.094 36 T CA 1.751 63.874 62.100 0.038 0.000 1.127 36 T CB 0.076 68.982 68.868 0.063 0.000 0.905 36 T HN 2.215 nan 8.240 nan 0.000 0.490 37 G N 1.147 109.957 108.800 0.018 0.000 2.162 37 G HA2 -0.203 3.759 3.960 0.004 0.000 0.260 37 G HA3 -0.203 3.759 3.960 0.004 0.000 0.260 37 G C -0.112 174.783 174.900 -0.010 0.000 0.976 37 G CA 0.418 45.519 45.100 0.001 0.000 0.655 37 G HN 0.649 nan 8.290 nan 0.000 0.533 38 L N 0.012 121.244 121.223 0.015 0.000 2.333 38 L HA 0.819 5.162 4.340 0.004 0.000 0.269 38 L C 0.958 177.859 176.870 0.052 0.000 1.010 38 L CA -0.868 53.979 54.840 0.011 0.000 0.818 38 L CB 1.877 43.977 42.059 0.068 0.000 1.306 38 L HN 0.250 nan 8.230 nan 0.000 0.430 39 A N 0.860 123.707 122.820 0.045 0.000 2.531 39 A HA 0.022 4.344 4.320 0.004 0.000 0.236 39 A C 1.197 178.842 177.584 0.102 0.000 1.062 39 A CA 0.068 52.141 52.037 0.059 0.000 0.760 39 A CB 0.186 19.210 19.000 0.041 0.000 0.995 39 A HN 0.978 nan 8.150 nan 0.000 0.501 40 E N 1.854 122.095 120.200 0.069 0.000 2.114 40 E HA -0.270 4.083 4.350 0.004 0.000 0.199 40 E C 2.029 178.653 176.600 0.040 0.000 1.008 40 E CA 1.716 58.157 56.400 0.068 0.000 0.810 40 E CB -0.150 29.584 29.700 0.057 0.000 0.739 40 E HN 0.834 nan 8.360 nan 0.000 0.456 41 A N 0.207 123.044 122.820 0.029 0.000 1.933 41 A HA -0.164 4.159 4.320 0.004 0.000 0.218 41 A C 1.949 179.542 177.584 0.015 0.000 1.175 41 A CA 1.198 53.230 52.037 -0.009 0.000 0.628 41 A CB -0.740 18.256 19.000 -0.007 0.000 0.814 41 A HN 0.487 nan 8.150 nan 0.000 0.444 42 F N 0.437 120.366 119.950 -0.035 0.000 2.128 42 F HA -0.108 4.422 4.527 0.005 0.000 0.295 42 F C 2.239 178.030 175.800 -0.015 0.000 1.100 42 F CA 1.882 59.870 58.000 -0.020 0.000 1.260 42 F CB -0.129 38.863 39.000 -0.013 0.000 1.009 42 F HN 0.025 nan 8.300 nan 0.000 0.476 43 V N -0.227 119.760 119.914 0.123 0.000 2.343 43 V HA -0.297 3.825 4.120 0.004 0.000 0.247 43 V C 2.288 178.358 176.094 -0.040 0.000 1.051 43 V CA 2.349 64.682 62.300 0.055 0.000 1.036 43 V CB -1.179 30.721 31.823 0.127 0.000 0.654 43 V HN 0.412 nan 8.190 nan 0.000 0.451 44 T N 0.593 115.110 114.554 -0.062 0.000 2.684 44 T HA -0.193 4.160 4.350 0.004 0.000 0.267 44 T C 2.098 176.672 174.700 -0.210 0.000 1.036 44 T CA 1.716 63.711 62.100 -0.175 0.000 1.148 44 T CB -0.483 68.149 68.868 -0.393 0.000 0.863 44 T HN 0.576 nan 8.240 nan 0.000 0.436 45 A N 1.534 124.215 122.820 -0.232 0.000 1.908 45 A HA 0.082 4.404 4.320 0.004 0.000 0.218 45 A C 2.664 180.099 177.584 -0.247 0.000 1.181 45 A CA 1.995 53.885 52.037 -0.244 0.000 0.627 45 A CB -1.194 17.647 19.000 -0.265 0.000 0.818 45 A HN 0.521 nan 8.150 nan 0.000 0.445 46 A N -0.039 122.591 122.820 -0.317 0.000 1.865 46 A HA -0.108 4.214 4.320 0.004 0.000 0.217 46 A C 2.163 179.682 177.584 -0.107 0.000 1.191 46 A CA 1.601 53.498 52.037 -0.233 0.000 0.623 46 A CB -0.756 18.106 19.000 -0.231 0.000 0.826 46 A HN 0.498 nan 8.150 nan 0.000 0.444 47 L N -0.721 120.468 121.223 -0.057 0.000 2.081 47 L HA -0.186 4.156 4.340 0.004 0.000 0.212 47 L C 1.989 178.858 176.870 -0.001 0.000 1.080 47 L CA 1.075 55.921 54.840 0.010 0.000 0.754 47 L CB -0.577 41.543 42.059 0.102 0.000 0.893 47 L HN 0.365 nan 8.230 nan 0.000 0.433 48 L N -0.303 120.894 121.223 -0.043 0.000 2.627 48 L HA 0.145 4.487 4.340 0.004 0.000 0.233 48 L C 1.339 178.177 176.870 -0.053 0.000 1.144 48 L CA 0.480 55.293 54.840 -0.045 0.000 0.892 48 L CB -0.450 41.560 42.059 -0.082 0.000 1.039 48 L HN 0.516 nan 8.230 nan 0.000 0.442 49 G N -0.244 108.519 108.800 -0.061 0.000 2.141 49 G HA2 -0.230 3.732 3.960 0.004 0.000 0.242 49 G HA3 -0.230 3.732 3.960 0.004 0.000 0.242 49 G C 0.725 175.581 174.900 -0.073 0.000 0.982 49 G CA -0.007 45.059 45.100 -0.056 0.000 0.662 49 G HN 0.354 nan 8.290 nan 0.000 0.527 50 Q N -0.864 118.872 119.800 -0.108 0.000 2.217 50 Q HA 0.267 4.609 4.340 0.004 0.000 0.217 50 Q C 0.806 176.716 176.000 -0.150 0.000 0.844 50 Q CA 0.702 56.437 55.803 -0.114 0.000 0.957 50 Q CB 0.854 29.523 28.738 -0.114 0.000 1.127 50 Q HN 0.652 nan 8.270 nan 0.000 0.503 51 Q N -0.641 119.035 119.800 -0.207 0.000 2.511 51 Q HA 0.713 5.055 4.340 0.004 0.000 0.289 51 Q C -1.341 174.556 176.000 -0.172 0.000 1.021 51 Q CA -0.624 55.014 55.803 -0.275 0.000 0.785 51 Q CB 2.102 30.373 28.738 -0.779 0.000 1.472 51 Q HN 0.055 nan 8.270 nan 0.000 0.411 52 A N 1.329 124.115 122.820 -0.056 0.000 2.312 52 A HA 0.754 5.076 4.320 0.004 0.000 0.326 52 A C -0.644 177.004 177.584 0.106 0.000 1.172 52 A CA -0.492 51.560 52.037 0.024 0.000 0.821 52 A CB 0.503 19.538 19.000 0.059 0.000 1.166 52 A HN 0.548 nan 8.150 nan 0.000 0.493 53 L N 2.989 124.262 121.223 0.083 0.000 2.325 53 L HA 0.397 4.739 4.340 0.004 0.000 0.279 53 L C -2.052 174.880 176.870 0.103 0.000 1.054 53 L CA -2.012 52.909 54.840 0.135 0.000 0.804 53 L CB 1.505 43.619 42.059 0.092 0.000 1.200 53 L HN 0.469 nan 8.230 nan 0.000 0.436 54 P HA 0.029 nan 4.420 nan 0.000 0.270 54 P C 0.145 177.473 177.300 0.048 0.000 1.223 54 P CA -0.184 62.953 63.100 0.062 0.000 0.785 54 P CB 0.775 32.503 31.700 0.047 0.000 0.923 55 A N 1.930 124.770 122.820 0.033 0.000 1.908 55 A HA -0.216 4.106 4.320 0.004 0.000 0.218 55 A C 1.741 179.340 177.584 0.026 0.000 1.181 55 A CA 1.930 53.984 52.037 0.027 0.000 0.627 55 A CB -1.222 17.789 19.000 0.020 0.000 0.818 55 A HN 0.479 nan 8.150 nan 0.000 0.445 56 D N -0.042 120.372 120.400 0.024 0.000 2.117 56 D HA -0.031 4.611 4.640 0.004 0.000 0.198 56 D C 2.267 178.584 176.300 0.028 0.000 0.982 56 D CA 1.511 55.525 54.000 0.022 0.000 0.828 56 D CB -0.447 40.363 40.800 0.017 0.000 0.967 56 D HN 0.413 nan 8.370 nan 0.000 0.464 57 A N 1.044 123.887 122.820 0.038 0.000 1.902 57 A HA -0.062 4.261 4.320 0.004 0.000 0.217 57 A C 2.314 179.927 177.584 0.048 0.000 1.181 57 A CA 2.247 54.314 52.037 0.050 0.000 0.623 57 A CB -0.736 18.309 19.000 0.076 0.000 0.818 57 A HN 0.232 nan 8.150 nan 0.000 0.443 58 A N -0.191 122.656 122.820 0.045 0.000 1.883 58 A HA -0.192 4.130 4.320 0.004 0.000 0.217 58 A C 2.260 179.860 177.584 0.027 0.000 1.186 58 A CA 1.632 53.690 52.037 0.036 0.000 0.624 58 A CB -0.503 18.516 19.000 0.032 0.000 0.822 58 A HN 0.548 nan 8.150 nan 0.000 0.444 59 R N -1.282 119.232 120.500 0.024 0.000 2.081 59 R HA -0.120 4.222 4.340 0.004 0.000 0.235 59 R C 2.160 178.471 176.300 0.018 0.000 1.131 59 R CA 1.475 57.586 56.100 0.018 0.000 0.960 59 R CB -0.560 29.749 30.300 0.016 0.000 0.856 59 R HN 0.508 nan 8.270 nan 0.000 0.436 60 L N 0.951 122.187 121.223 0.022 0.000 1.994 60 L HA -0.145 4.197 4.340 0.004 0.000 0.208 60 L C 2.320 179.203 176.870 0.022 0.000 1.071 60 L CA 1.621 56.473 54.840 0.021 0.000 0.745 60 L CB -0.511 41.562 42.059 0.024 0.000 0.892 60 L HN 0.088 nan 8.230 nan 0.000 0.431 61 V N -2.145 117.787 119.914 0.029 0.000 2.490 61 V HA -0.034 4.088 4.120 0.004 0.000 0.250 61 V C 2.291 178.397 176.094 0.020 0.000 1.061 61 V CA 1.660 63.978 62.300 0.029 0.000 1.064 61 V CB -1.930 29.918 31.823 0.042 0.000 0.670 61 V HN 0.443 nan 8.190 nan 0.000 0.461 62 G N -0.185 108.626 108.800 0.019 0.000 2.408 62 G HA2 -0.064 3.898 3.960 0.004 0.000 0.217 62 G HA3 -0.064 3.898 3.960 0.004 0.000 0.217 62 G C 1.720 176.625 174.900 0.009 0.000 1.150 62 G CA 1.066 46.174 45.100 0.013 0.000 0.776 62 G HN 0.879 nan 8.290 nan 0.000 0.542 63 A N 1.203 124.028 122.820 0.009 0.000 1.877 63 A HA -0.026 4.296 4.320 0.004 0.000 0.216 63 A C 2.294 179.880 177.584 0.002 0.000 1.186 63 A CA 1.933 53.974 52.037 0.006 0.000 0.620 63 A CB -0.375 18.629 19.000 0.007 0.000 0.822 63 A HN 0.369 nan 8.150 nan 0.000 0.443 64 K N -0.695 119.707 120.400 0.003 0.000 2.147 64 K HA 0.006 4.328 4.320 0.004 0.000 0.205 64 K C 1.261 177.856 176.600 -0.008 0.000 1.049 64 K CA 1.224 57.509 56.287 -0.002 0.000 0.936 64 K CB -0.239 32.261 32.500 -0.000 0.000 0.722 64 K HN 0.451 nan 8.250 nan 0.000 0.446 65 L N 0.260 121.479 121.223 -0.005 0.000 2.640 65 L HA 0.080 4.422 4.340 0.004 0.000 0.230 65 L C -0.169 176.697 176.870 -0.006 0.000 1.123 65 L CA -0.209 54.626 54.840 -0.009 0.000 0.900 65 L CB 0.083 42.139 42.059 -0.005 0.000 1.146 65 L HN 0.151 nan 8.230 nan 0.000 0.484 66 D N 1.349 121.747 120.400 -0.003 0.000 2.689 66 D HA -0.197 4.445 4.640 0.004 0.000 0.237 66 D C -0.328 175.972 176.300 -0.000 0.000 1.148 66 D CA 0.619 54.617 54.000 -0.002 0.000 0.656 66 D CB -0.897 39.901 40.800 -0.004 0.000 1.050 66 D HN 0.153 nan 8.370 nan 0.000 0.426 67 L N 0.809 122.034 121.223 0.003 0.000 2.375 67 L HA 0.342 4.684 4.340 0.004 0.000 0.271 67 L C 1.279 178.151 176.870 0.004 0.000 1.107 67 L CA -0.907 53.935 54.840 0.004 0.000 0.806 67 L CB 0.749 42.813 42.059 0.007 0.000 1.146 67 L HN 0.150 nan 8.230 nan 0.000 0.447 68 D N 0.712 121.114 120.400 0.004 0.000 2.398 68 D HA 0.007 4.649 4.640 0.004 0.000 0.247 68 D C 0.698 177.000 176.300 0.005 0.000 1.227 68 D CA -0.428 53.575 54.000 0.004 0.000 0.980 68 D CB 0.693 41.495 40.800 0.003 0.000 1.106 68 D HN 0.341 nan 8.370 nan 0.000 0.493 69 E N -0.158 120.045 120.200 0.004 0.000 2.077 69 E HA -0.152 4.201 4.350 0.004 0.000 0.193 69 E C 1.432 178.035 176.600 0.005 0.000 0.989 69 E CA 1.142 57.545 56.400 0.005 0.000 0.800 69 E CB -0.329 29.374 29.700 0.004 0.000 0.746 69 E HN 0.510 nan 8.360 nan 0.000 0.452 70 D N 0.213 120.616 120.400 0.004 0.000 2.123 70 D HA -0.080 4.563 4.640 0.004 0.000 0.196 70 D C 2.053 178.356 176.300 0.005 0.000 0.992 70 D CA 1.032 55.035 54.000 0.004 0.000 0.833 70 D CB -0.244 40.558 40.800 0.003 0.000 0.954 70 D HN -0.010 nan 8.370 nan 0.000 0.455 71 S N 0.030 115.733 115.700 0.005 0.000 2.356 71 S HA -0.074 4.398 4.470 0.004 0.000 0.223 71 S C 2.171 176.775 174.600 0.008 0.000 1.032 71 S CA 0.477 58.681 58.200 0.006 0.000 1.005 71 S CB -0.155 63.049 63.200 0.006 0.000 0.867 71 S HN 0.263 nan 8.310 nan 0.000 0.449 72 I N 1.002 121.578 120.570 0.009 0.000 2.286 72 I HA -0.181 3.991 4.170 0.004 0.000 0.248 72 I C 2.256 178.380 176.117 0.012 0.000 1.115 72 I CA 0.758 62.065 61.300 0.012 0.000 1.392 72 I CB -0.257 37.750 38.000 0.012 0.000 1.065 72 I HN 0.227 nan 8.210 nan 0.000 0.418 73 L N 0.540 121.768 121.223 0.010 0.000 2.056 73 L HA -0.154 4.188 4.340 0.004 0.000 0.207 73 L C 2.284 179.159 176.870 0.009 0.000 1.078 73 L CA 1.753 56.599 54.840 0.009 0.000 0.749 73 L CB -0.427 41.636 42.059 0.007 0.000 0.901 73 L HN 0.122 nan 8.230 nan 0.000 0.433 74 L N -1.146 120.081 121.223 0.006 0.000 2.079 74 L HA -0.256 4.086 4.340 0.004 0.000 0.210 74 L C 2.464 179.336 176.870 0.003 0.000 1.081 74 L CA 1.218 56.060 54.840 0.004 0.000 0.752 74 L CB -0.530 41.530 42.059 0.002 0.000 0.896 74 L HN 0.310 nan 8.230 nan 0.000 0.433 75 L N -0.741 120.486 121.223 0.006 0.000 2.265 75 L HA -0.232 4.110 4.340 0.004 0.000 0.215 75 L C 2.284 179.162 176.870 0.012 0.000 1.117 75 L CA 1.074 55.917 54.840 0.006 0.000 0.782 75 L CB -0.311 41.755 42.059 0.012 0.000 0.914 75 L HN 0.404 nan 8.230 nan 0.000 0.441 76 Q N -1.071 118.739 119.800 0.017 0.000 2.408 76 Q HA 0.121 4.463 4.340 0.004 0.000 0.205 76 Q C 0.459 176.471 176.000 0.020 0.000 0.919 76 Q CA 0.019 55.836 55.803 0.024 0.000 0.932 76 Q CB 0.302 29.055 28.738 0.023 0.000 1.058 76 Q HN 0.466 nan 8.270 nan 0.000 0.517 77 M N 1.329 120.936 119.600 0.012 0.000 2.233 77 M HA 0.113 4.595 4.480 0.004 0.000 0.350 77 M C -0.188 176.117 176.300 0.007 0.000 1.176 77 M CA -0.342 54.963 55.300 0.008 0.000 1.150 77 M CB 0.733 33.335 32.600 0.003 0.000 1.530 77 M HN -0.025 nan 8.290 nan 0.000 0.459 78 I N 5.253 125.828 120.570 0.010 0.000 2.587 78 I HA 0.124 4.296 4.170 0.004 0.000 0.284 78 I C -1.859 174.257 176.117 -0.003 0.000 1.134 78 I CA -2.358 58.947 61.300 0.009 0.000 1.410 78 I CB -0.755 37.252 38.000 0.013 0.000 1.392 78 I HN 0.347 nan 8.210 nan 0.000 0.545 79 P HA 0.126 nan 4.420 nan 0.000 0.276 79 P C -0.440 176.850 177.300 -0.017 0.000 1.252 79 P CA -0.754 62.335 63.100 -0.019 0.000 0.802 79 P CB 1.371 33.051 31.700 -0.034 0.000 1.035 80 L N 2.864 124.076 121.223 -0.017 0.000 2.334 80 L HA 0.217 4.559 4.340 0.004 0.000 0.286 80 L C 0.524 177.380 176.870 -0.023 0.000 1.108 80 L CA -0.135 54.694 54.840 -0.017 0.000 0.875 80 L CB -1.049 41.002 42.059 -0.014 0.000 1.246 80 L HN 0.390 nan 8.230 nan 0.000 0.439 81 R N 3.072 123.556 120.500 -0.027 0.000 2.679 81 R HA 0.568 4.910 4.340 0.004 0.000 0.269 81 R C 0.159 176.439 176.300 -0.033 0.000 1.076 81 R CA 0.201 56.280 56.100 -0.035 0.000 1.160 81 R CB 0.702 30.979 30.300 -0.039 0.000 1.054 81 R HN 0.844 nan 8.270 nan 0.000 0.507 82 G N 0.298 109.075 108.800 -0.038 0.000 2.486 82 G HA2 -0.103 3.860 3.960 0.004 0.000 0.220 82 G HA3 -0.103 3.860 3.960 0.004 0.000 0.220 82 G C 0.165 175.045 174.900 -0.033 0.000 1.313 82 G CA -0.426 44.653 45.100 -0.035 0.000 1.187 82 G HN 0.842 nan 8.290 nan 0.000 0.599 83 C N 1.230 120.507 119.300 -0.038 0.000 2.563 83 C HA 0.552 5.014 4.460 0.004 0.000 0.268 83 C C 1.322 176.297 174.990 -0.025 0.000 1.365 83 C CA -0.393 58.605 59.018 -0.034 0.000 1.754 83 C CB -1.190 26.523 27.740 -0.045 0.000 1.932 83 C HN 0.581 nan 8.230 nan 0.000 0.536 84 I N 2.764 123.319 120.570 -0.025 0.000 2.416 84 I HA 0.165 4.337 4.170 0.004 0.000 0.288 84 I C 1.350 177.454 176.117 -0.022 0.000 1.051 84 I CA 0.274 61.560 61.300 -0.023 0.000 1.375 84 I CB 0.783 38.764 38.000 -0.031 0.000 1.407 84 I HN 0.192 nan 8.210 nan 0.000 0.516 85 D N 3.941 124.331 120.400 -0.017 0.000 2.087 85 D HA -0.238 4.404 4.640 0.004 0.000 0.192 85 D C 0.649 176.937 176.300 -0.020 0.000 0.993 85 D CA 1.705 55.695 54.000 -0.015 0.000 0.828 85 D CB 0.253 41.047 40.800 -0.011 0.000 0.968 85 D HN 0.581 nan 8.370 nan 0.000 0.448 86 D N -1.516 118.868 120.400 -0.026 0.000 2.735 86 D HA 0.253 4.895 4.640 0.004 0.000 0.291 86 D C 0.025 176.298 176.300 -0.045 0.000 1.205 86 D CA -0.300 53.683 54.000 -0.029 0.000 0.777 86 D CB -0.099 40.687 40.800 -0.024 0.000 1.234 86 D HN 0.193 nan 8.370 nan 0.000 0.520 87 R N -0.196 120.275 120.500 -0.049 0.000 1.706 87 R HA -0.200 4.142 4.340 0.004 0.000 0.091 87 R C 0.008 176.224 176.300 -0.141 0.000 0.932 87 R CA 1.317 57.377 56.100 -0.066 0.000 1.944 87 R CB -1.358 28.914 30.300 -0.047 0.000 0.506 87 R HN 0.302 nan 8.270 nan 0.000 0.707 88 I N 2.882 123.345 120.570 -0.178 0.000 2.362 88 I HA 0.340 4.512 4.170 0.004 0.000 0.289 88 I C -2.137 173.885 176.117 -0.158 0.000 0.994 88 I CA -3.027 58.071 61.300 -0.335 0.000 1.158 88 I CB 0.891 38.701 38.000 -0.317 0.000 1.315 88 I HN -0.060 nan 8.210 nan 0.000 0.451 89 P HA 0.176 nan 4.420 nan 0.000 0.268 89 P C 0.930 178.287 177.300 0.094 0.000 1.205 89 P CA -0.036 63.079 63.100 0.025 0.000 0.771 89 P CB 0.572 32.321 31.700 0.081 0.000 0.858 90 T N -2.222 112.363 114.554 0.051 0.000 3.044 90 T HA 0.018 4.370 4.350 0.004 0.000 0.255 90 T C 0.508 175.235 174.700 0.045 0.000 1.073 90 T CA 0.135 62.251 62.100 0.026 0.000 1.125 90 T CB -0.585 68.281 68.868 -0.002 0.000 0.908 90 T HN 0.317 nan 8.240 nan 0.000 0.480 91 D N 3.064 123.509 120.400 0.075 0.000 2.417 91 D HA 0.206 4.848 4.640 0.004 0.000 0.250 91 D C -1.538 174.839 176.300 0.128 0.000 1.166 91 D CA -1.964 52.084 54.000 0.081 0.000 0.881 91 D CB 1.381 42.228 40.800 0.079 0.000 1.164 91 D HN -0.011 nan 8.370 nan 0.000 0.467 92 P HA -0.164 nan 4.420 nan 0.000 0.216 92 P C 1.120 178.504 177.300 0.140 0.000 1.153 92 P CA 1.358 64.529 63.100 0.118 0.000 0.858 92 P CB 0.115 31.849 31.700 0.057 0.000 0.789 93 T N -0.839 113.786 114.554 0.117 0.000 2.652 93 T HA -0.160 4.192 4.350 0.004 0.000 0.267 93 T C 1.828 176.659 174.700 0.218 0.000 1.039 93 T CA 1.573 63.751 62.100 0.129 0.000 1.153 93 T CB -0.822 68.126 68.868 0.133 0.000 0.863 93 T HN 0.102 nan 8.240 nan 0.000 0.428 94 M N -0.325 119.416 119.600 0.234 0.000 2.132 94 M HA -0.044 4.439 4.480 0.004 0.000 0.263 94 M C 2.238 178.701 176.300 0.271 0.000 1.065 94 M CA 1.581 57.054 55.300 0.288 0.000 1.122 94 M CB -0.514 32.188 32.600 0.170 0.000 1.365 94 M HN 0.224 nan 8.290 nan 0.000 0.411 95 Y N 1.442 121.821 120.300 0.133 0.000 2.165 95 Y HA -0.254 4.294 4.550 -0.003 0.000 0.286 95 Y C 2.406 178.385 175.900 0.130 0.000 1.155 95 Y CA 1.655 59.834 58.100 0.132 0.000 1.164 95 Y CB -0.108 38.397 38.460 0.075 0.000 0.978 95 Y HN 0.059 nan 8.280 nan 0.000 0.513 96 R N -0.249 120.270 120.500 0.031 0.000 2.117 96 R HA -0.207 4.135 4.340 0.004 0.000 0.243 96 R C 2.122 178.246 176.300 -0.294 0.000 1.143 96 R CA 1.760 57.762 56.100 -0.163 0.000 0.968 96 R CB -1.552 28.576 30.300 -0.286 0.000 0.863 96 R HN 0.457 nan 8.270 nan 0.000 0.444 97 F N -0.782 119.154 119.950 -0.024 0.000 2.186 97 F HA -0.193 4.335 4.527 0.001 0.000 0.299 97 F C 2.401 178.162 175.800 -0.064 0.000 1.090 97 F CA 1.066 59.050 58.000 -0.026 0.000 1.307 97 F CB -0.689 38.312 39.000 0.002 0.000 1.019 97 F HN 0.008 nan 8.300 nan 0.000 0.489 98 Y N 1.145 121.383 120.300 -0.104 0.000 2.181 98 Y HA -0.240 4.314 4.550 0.007 0.000 0.288 98 Y C 2.437 178.153 175.900 -0.306 0.000 1.146 98 Y CA 1.906 59.860 58.100 -0.243 0.000 1.164 98 Y CB -0.546 37.685 38.460 -0.382 0.000 0.982 98 Y HN 0.156 nan 8.280 nan 0.000 0.515 99 E N -0.181 119.749 120.200 -0.449 0.000 2.110 99 E HA -0.251 4.101 4.350 0.004 0.000 0.193 99 E C 2.100 178.597 176.600 -0.171 0.000 0.988 99 E CA 1.538 57.757 56.400 -0.302 0.000 0.804 99 E CB -0.212 29.424 29.700 -0.106 0.000 0.745 99 E HN 0.574 nan 8.360 nan 0.000 0.458 100 M N 0.204 119.747 119.600 -0.095 0.000 2.149 100 M HA -0.203 4.279 4.480 0.004 0.000 0.261 100 M C 2.179 178.497 176.300 0.030 0.000 1.064 100 M CA 1.324 56.649 55.300 0.042 0.000 1.102 100 M CB -0.133 32.506 32.600 0.066 0.000 1.369 100 M HN 0.213 nan 8.290 nan 0.000 0.408 101 L N -0.826 120.332 121.223 -0.108 0.000 2.072 101 L HA -0.189 4.153 4.340 0.004 0.000 0.205 101 L C 2.674 179.408 176.870 -0.227 0.000 1.079 101 L CA 0.937 55.683 54.840 -0.155 0.000 0.752 101 L CB -0.902 41.028 42.059 -0.215 0.000 0.906 101 L HN 0.336 nan 8.230 nan 0.000 0.436 102 Q N -0.152 119.423 119.800 -0.376 0.000 2.181 102 Q HA -0.148 4.194 4.340 0.004 0.000 0.205 102 Q C 2.328 178.216 176.000 -0.186 0.000 0.980 102 Q CA 1.382 57.012 55.803 -0.288 0.000 0.862 102 Q CB -0.192 28.371 28.738 -0.292 0.000 0.905 102 Q HN 0.421 nan 8.270 nan 0.000 0.429 103 V N -1.273 118.531 119.914 -0.183 0.000 2.500 103 V HA -0.144 3.978 4.120 0.004 0.000 0.243 103 V C 1.183 177.027 176.094 -0.416 0.000 1.039 103 V CA 1.313 63.431 62.300 -0.303 0.000 1.053 103 V CB -0.327 31.284 31.823 -0.354 0.000 0.695 103 V HN 0.264 nan 8.190 nan 0.000 0.463 104 Y N 0.274 120.534 120.300 -0.068 0.000 2.481 104 Y HA 0.371 4.923 4.550 0.004 0.000 0.247 104 Y C 2.206 178.074 175.900 -0.052 0.000 1.151 104 Y CA 0.298 58.370 58.100 -0.048 0.000 1.238 104 Y CB 0.129 38.568 38.460 -0.036 0.000 1.179 104 Y HN 0.210 nan 8.280 nan 0.000 0.524 105 G N 0.512 109.332 108.800 0.034 0.000 2.476 105 G HA2 -0.347 3.616 3.960 0.004 0.000 0.218 105 G HA3 -0.347 3.616 3.960 0.004 0.000 0.218 105 G C 1.800 176.703 174.900 0.006 0.000 1.164 105 G CA 1.978 47.079 45.100 0.002 0.000 0.768 105 G HN 0.422 nan 8.290 nan 0.000 0.560 106 T N -1.897 112.656 114.554 -0.001 0.000 2.867 106 T HA -0.062 4.290 4.350 0.004 0.000 0.268 106 T C 2.300 177.015 174.700 0.024 0.000 1.057 106 T CA 1.944 64.047 62.100 0.007 0.000 1.136 106 T CB -0.579 68.288 68.868 -0.001 0.000 0.874 106 T HN 0.172 nan 8.240 nan 0.000 0.466 107 T N 2.312 116.896 114.554 0.051 0.000 2.777 107 T HA 0.152 4.504 4.350 0.004 0.000 0.266 107 T C 1.897 176.634 174.700 0.062 0.000 1.040 107 T CA 1.000 63.151 62.100 0.086 0.000 1.141 107 T CB -0.499 68.485 68.868 0.194 0.000 0.868 107 T HN 0.273 nan 8.240 nan 0.000 0.444 108 L N 0.858 122.115 121.223 0.056 0.000 2.012 108 L HA -0.152 4.190 4.340 0.004 0.000 0.210 108 L C 2.708 179.543 176.870 -0.059 0.000 1.073 108 L CA 1.519 56.363 54.840 0.006 0.000 0.748 108 L CB -0.486 41.574 42.059 0.001 0.000 0.891 108 L HN 0.221 nan 8.230 nan 0.000 0.431 109 K N 0.262 120.616 120.400 -0.077 0.000 2.009 109 K HA -0.247 4.076 4.320 0.004 0.000 0.210 109 K C 2.134 178.601 176.600 -0.222 0.000 1.049 109 K CA 1.660 57.831 56.287 -0.193 0.000 0.929 109 K CB -0.179 32.275 32.500 -0.076 0.000 0.714 109 K HN 0.280 nan 8.250 nan 0.000 0.440 110 A N 1.246 124.048 122.820 -0.031 0.000 1.908 110 A HA -0.136 4.186 4.320 0.004 0.000 0.218 110 A C 2.151 179.761 177.584 0.043 0.000 1.181 110 A CA 1.488 53.555 52.037 0.049 0.000 0.627 110 A CB -0.564 18.471 19.000 0.058 0.000 0.818 110 A HN 0.357 nan 8.150 nan 0.000 0.445 111 L N -0.880 120.355 121.223 0.021 0.000 2.179 111 L HA -0.076 4.266 4.340 0.004 0.000 0.208 111 L C 2.459 179.377 176.870 0.078 0.000 1.096 111 L CA 0.517 55.383 54.840 0.045 0.000 0.779 111 L CB -0.484 41.602 42.059 0.045 0.000 0.922 111 L HN 0.219 nan 8.230 nan 0.000 0.443 112 V N -0.386 119.540 119.914 0.019 0.000 2.332 112 V HA -0.305 3.818 4.120 0.004 0.000 0.248 112 V C 2.573 178.741 176.094 0.124 0.000 1.055 112 V CA 1.716 64.050 62.300 0.058 0.000 1.038 112 V CB -0.716 31.014 31.823 -0.155 0.000 0.651 112 V HN 0.455 nan 8.190 nan 0.000 0.450 113 H N -0.327 118.811 119.070 0.112 0.000 2.389 113 H HA -0.114 4.444 4.556 0.003 0.000 0.299 113 H C 2.311 177.672 175.328 0.054 0.000 1.081 113 H CA 1.767 57.869 56.048 0.091 0.000 1.345 113 H CB -0.127 29.679 29.762 0.073 0.000 1.393 113 H HN 0.587 nan 8.280 nan 0.000 0.520 114 E N 1.204 121.497 120.200 0.153 0.000 2.072 114 E HA -0.124 4.228 4.350 0.004 0.000 0.191 114 E C 1.774 178.363 176.600 -0.018 0.000 0.985 114 E CA 0.961 57.397 56.400 0.060 0.000 0.801 114 E CB 0.219 29.944 29.700 0.042 0.000 0.750 114 E HN 0.324 nan 8.360 nan 0.000 0.452 115 K N -1.172 119.201 120.400 -0.045 0.000 2.167 115 K HA -0.018 4.305 4.320 0.004 0.000 0.203 115 K C 1.377 177.630 176.600 -0.577 0.000 1.052 115 K CA 1.018 57.129 56.287 -0.293 0.000 0.956 115 K CB 0.165 32.458 32.500 -0.345 0.000 0.735 115 K HN 0.152 nan 8.250 nan 0.000 0.451 116 F N -0.994 118.794 119.950 -0.270 0.000 2.537 116 F HA 0.295 4.825 4.527 0.005 0.000 0.275 116 F C 1.098 176.597 175.800 -0.502 0.000 0.947 116 F CA 0.261 57.893 58.000 -0.613 0.000 1.238 116 F CB 0.914 39.217 39.000 -1.162 0.000 1.071 116 F HN 0.075 nan 8.300 nan 0.000 0.749 117 G N -0.259 108.553 108.800 0.020 0.000 2.340 117 G HA2 0.044 4.007 3.960 0.004 0.000 0.282 117 G HA3 0.044 4.007 3.960 0.004 0.000 0.282 117 G C -1.978 173.160 174.900 0.396 0.000 1.312 117 G CA -0.981 44.247 45.100 0.213 0.000 0.942 117 G HN -0.056 nan 8.290 nan 0.000 0.495 118 D N 0.688 121.240 120.400 0.253 0.000 2.417 118 D HA 0.551 5.193 4.640 0.004 0.000 0.250 118 D C 0.831 177.315 176.300 0.308 0.000 1.166 118 D CA 2.315 56.403 54.000 0.146 0.000 0.881 118 D CB 0.569 41.367 40.800 -0.003 0.000 1.164 118 D HN 1.659 nan 8.370 nan 0.000 0.467 119 G N 1.911 110.923 108.800 0.353 0.000 2.334 119 G HA2 0.310 4.273 3.960 0.004 0.000 0.249 119 G HA3 0.310 4.273 3.960 0.004 0.000 0.249 119 G C -1.268 173.781 174.900 0.248 0.000 1.327 119 G CA -0.176 45.062 45.100 0.229 0.000 0.979 119 G HN 0.727 nan 8.290 nan 0.000 0.471 120 I N -1.991 118.646 120.570 0.111 0.000 2.934 120 I HA 0.811 4.984 4.170 0.004 0.000 0.306 120 I C -0.614 175.524 176.117 0.035 0.000 1.110 120 I CA -1.581 59.752 61.300 0.055 0.000 1.019 120 I CB 1.906 39.906 38.000 -0.001 0.000 1.227 120 I HN 0.456 nan 8.210 nan 0.000 0.434 121 I N 2.613 123.161 120.570 -0.037 0.000 2.325 121 I HA 0.255 4.427 4.170 0.004 0.000 0.291 121 I C 0.715 176.804 176.117 -0.046 0.000 1.019 121 I CA 0.003 61.261 61.300 -0.070 0.000 1.302 121 I CB 0.762 38.686 38.000 -0.126 0.000 1.401 121 I HN 0.794 nan 8.210 nan 0.000 0.485 122 S N 4.671 120.362 115.700 -0.016 0.000 2.537 122 S HA 0.255 4.728 4.470 0.004 0.000 0.286 122 S C 1.074 175.643 174.600 -0.051 0.000 1.299 122 S CA -0.068 58.123 58.200 -0.016 0.000 1.067 122 S CB 0.630 63.843 63.200 0.021 0.000 0.864 122 S HN 0.738 nan 8.310 nan 0.000 0.494 123 A N 5.370 128.080 122.820 -0.183 0.000 2.275 123 A HA 0.276 4.599 4.320 0.004 0.000 0.212 123 A C 1.286 178.759 177.584 -0.186 0.000 1.201 123 A CA -0.026 51.746 52.037 -0.442 0.000 0.843 123 A CB -0.165 18.590 19.000 -0.409 0.000 0.873 123 A HN 0.789 nan 8.150 nan 0.000 0.492 124 I N -1.154 119.415 120.570 -0.002 0.000 3.366 124 I HA 0.079 4.251 4.170 0.004 0.000 0.267 124 I C 0.383 176.579 176.117 0.131 0.000 1.149 124 I CA 0.475 61.811 61.300 0.061 0.000 1.436 124 I CB -0.907 37.103 38.000 0.018 0.000 1.379 124 I HN 0.268 nan 8.210 nan 0.000 0.460 125 N N 2.197 120.963 118.700 0.111 0.000 2.739 125 N HA 0.096 4.839 4.740 0.004 0.000 0.266 125 N C -1.442 174.179 175.510 0.185 0.000 1.168 125 N CA 0.123 53.237 53.050 0.107 0.000 1.055 125 N CB -0.512 38.009 38.487 0.057 0.000 1.393 125 N HN 0.059 nan 8.380 nan 0.000 0.514 126 F N 1.956 121.903 119.950 -0.004 0.000 2.672 126 F HA 0.419 4.950 4.527 0.007 0.000 0.311 126 F C -1.551 174.253 175.800 0.006 0.000 1.113 126 F CA -0.873 57.125 58.000 -0.004 0.000 0.996 126 F CB 1.098 40.094 39.000 -0.007 0.000 1.286 126 F HN 0.274 nan 8.300 nan 0.000 0.441 127 K N 4.785 124.626 120.400 -0.931 0.000 2.512 127 K HA 0.866 5.188 4.320 0.004 0.000 0.263 127 K C -2.261 173.712 176.600 -1.045 0.000 0.966 127 K CA -0.992 54.849 56.287 -0.743 0.000 0.851 127 K CB 2.753 35.061 32.500 -0.319 0.000 1.395 127 K HN 0.781 nan 8.250 nan 0.000 0.440 128 L N -1.306 119.600 121.223 -0.528 0.000 2.415 128 L HA 0.722 5.064 4.340 0.004 0.000 0.256 128 L C -1.896 174.888 176.870 -0.143 0.000 1.010 128 L CA -0.374 54.274 54.840 -0.319 0.000 0.826 128 L CB 2.368 44.335 42.059 -0.154 0.000 1.405 128 L HN 0.906 nan 8.230 nan 0.000 0.410 129 D N 0.589 120.929 120.400 -0.100 0.000 2.661 129 D HA 0.537 5.179 4.640 0.004 0.000 0.228 129 D C -1.537 174.744 176.300 -0.032 0.000 1.210 129 D CA -0.464 53.502 54.000 -0.056 0.000 0.826 129 D CB 2.467 43.236 40.800 -0.051 0.000 1.542 129 D HN 0.511 nan 8.370 nan 0.000 0.447 130 V N 1.142 121.046 119.914 -0.015 0.000 2.409 130 V HA 0.437 4.559 4.120 0.004 0.000 0.291 130 V C -0.156 175.946 176.094 0.014 0.000 1.020 130 V CA -0.651 61.653 62.300 0.007 0.000 0.848 130 V CB 1.517 33.348 31.823 0.012 0.000 0.990 130 V HN 0.417 nan 8.190 nan 0.000 0.430 131 K N 3.304 123.716 120.400 0.020 0.000 2.324 131 K HA 0.476 4.798 4.320 0.004 0.000 0.253 131 K C -0.651 175.965 176.600 0.026 0.000 0.932 131 K CA -0.821 55.477 56.287 0.019 0.000 0.799 131 K CB 2.507 35.013 32.500 0.011 0.000 1.154 131 K HN 0.678 nan 8.250 nan 0.000 0.425 132 K N 2.235 122.650 120.400 0.026 0.000 2.227 132 K HA 0.356 4.678 4.320 0.004 0.000 0.280 132 K C -0.238 176.374 176.600 0.020 0.000 1.041 132 K CA -0.555 55.748 56.287 0.027 0.000 0.905 132 K CB 0.765 33.283 32.500 0.029 0.000 1.068 132 K HN 0.398 nan 8.250 nan 0.000 0.470 133 V N 0.593 120.519 119.914 0.019 0.000 3.074 133 V HA 0.835 4.958 4.120 0.004 0.000 0.314 133 V C -0.451 175.652 176.094 0.014 0.000 1.117 133 V CA -1.120 61.188 62.300 0.014 0.000 1.014 133 V CB 1.434 33.264 31.823 0.011 0.000 1.057 133 V HN 0.867 nan 8.190 nan 0.000 0.438 134 A N 1.283 124.110 122.820 0.011 0.000 2.388 134 A HA 0.443 4.766 4.320 0.004 0.000 0.257 134 A C 0.025 177.615 177.584 0.009 0.000 1.095 134 A CA -0.066 51.977 52.037 0.010 0.000 0.791 134 A CB 0.115 19.120 19.000 0.008 0.000 1.029 134 A HN 0.995 nan 8.150 nan 0.000 0.489 135 D N 3.155 123.561 120.400 0.009 0.000 2.316 135 D HA 0.239 4.881 4.640 0.004 0.000 0.245 135 D C -1.394 174.910 176.300 0.007 0.000 1.171 135 D CA -1.675 52.329 54.000 0.008 0.000 0.856 135 D CB 1.296 42.101 40.800 0.008 0.000 1.090 135 D HN 0.211 nan 8.370 nan 0.000 0.476 136 P HA -0.150 nan 4.420 nan 0.000 0.218 136 P C 0.583 177.886 177.300 0.005 0.000 1.146 136 P CA 1.017 64.120 63.100 0.005 0.000 0.813 136 P CB 0.491 32.194 31.700 0.004 0.000 0.778 137 E N -0.676 119.528 120.200 0.005 0.000 2.478 137 E HA 0.271 4.623 4.350 0.004 0.000 0.194 137 E C 1.125 177.729 176.600 0.006 0.000 1.045 137 E CA 0.469 56.872 56.400 0.005 0.000 0.868 137 E CB 0.050 29.753 29.700 0.005 0.000 0.885 137 E HN 0.260 nan 8.360 nan 0.000 0.505 138 G N -0.238 108.566 108.800 0.006 0.000 2.841 138 G HA2 0.314 4.276 3.960 0.004 0.000 0.684 138 G HA3 0.314 4.276 3.960 0.004 0.000 0.684 138 G C 0.173 175.077 174.900 0.008 0.000 1.273 138 G CA -0.347 44.757 45.100 0.007 0.000 0.811 138 G HN 0.500 nan 8.290 nan 0.000 0.631 139 G N 0.810 109.615 108.800 0.009 0.000 2.545 139 G HA2 0.318 4.280 3.960 0.004 0.000 0.216 139 G HA3 0.318 4.280 3.960 0.004 0.000 0.216 139 G C -0.337 174.570 174.900 0.011 0.000 1.314 139 G CA 0.495 45.601 45.100 0.010 0.000 0.906 139 G HN 1.499 nan 8.290 nan 0.000 0.563 140 E N -0.225 119.983 120.200 0.013 0.000 2.343 140 E HA 0.696 5.048 4.350 0.004 0.000 0.270 140 E C -0.131 176.479 176.600 0.016 0.000 0.895 140 E CA -0.882 55.527 56.400 0.016 0.000 0.767 140 E CB 2.016 31.727 29.700 0.019 0.000 1.248 140 E HN 0.595 nan 8.360 nan 0.000 0.440 141 R N 0.496 121.007 120.500 0.018 0.000 2.807 141 R HA 0.722 5.065 4.340 0.004 0.000 0.276 141 R C -1.151 175.166 176.300 0.028 0.000 0.979 141 R CA -1.081 55.031 56.100 0.019 0.000 0.928 141 R CB 1.988 32.296 30.300 0.014 0.000 1.191 141 R HN 0.489 nan 8.270 nan 0.000 0.471 142 A N 1.884 124.726 122.820 0.037 0.000 2.274 142 A HA 0.495 4.818 4.320 0.004 0.000 0.309 142 A C -0.410 177.204 177.584 0.050 0.000 1.226 142 A CA -0.578 51.491 52.037 0.054 0.000 0.853 142 A CB 0.944 19.998 19.000 0.090 0.000 1.146 142 A HN 0.391 nan 8.150 nan 0.000 0.518 143 V N 4.759 124.698 119.914 0.041 0.000 2.334 143 V HA 0.304 4.426 4.120 0.004 0.000 0.281 143 V C -0.306 175.811 176.094 0.037 0.000 1.016 143 V CA -0.006 62.314 62.300 0.033 0.000 0.832 143 V CB 0.674 32.507 31.823 0.016 0.000 0.999 143 V HN 0.725 nan 8.190 nan 0.000 0.439 144 I N 4.182 124.785 120.570 0.054 0.000 2.330 144 I HA 0.344 4.516 4.170 0.004 0.000 0.289 144 I C 0.263 176.396 176.117 0.026 0.000 1.001 144 I CA -0.009 61.321 61.300 0.050 0.000 1.193 144 I CB 1.677 39.740 38.000 0.105 0.000 1.345 144 I HN 0.475 nan 8.210 nan 0.000 0.461 145 T N 7.565 122.114 114.554 -0.007 0.000 2.743 145 T HA 0.503 4.855 4.350 0.004 0.000 0.292 145 T C -0.060 174.603 174.700 -0.061 0.000 0.972 145 T CA -0.427 61.657 62.100 -0.027 0.000 0.967 145 T CB 0.550 69.392 68.868 -0.044 0.000 0.926 145 T HN 0.278 nan 8.240 nan 0.000 0.459 146 L N 3.768 124.983 121.223 -0.014 0.000 2.272 146 L HA 0.502 4.844 4.340 0.004 0.000 0.289 146 L C 0.006 176.842 176.870 -0.057 0.000 1.032 146 L CA -0.734 54.116 54.840 0.017 0.000 0.810 146 L CB 0.886 43.090 42.059 0.241 0.000 1.205 146 L HN 0.531 nan 8.230 nan 0.000 0.422 147 D N 3.140 123.357 120.400 -0.304 0.000 2.440 147 D HA 0.520 5.162 4.640 0.004 0.000 0.252 147 D C -0.403 175.833 176.300 -0.107 0.000 1.180 147 D CA -0.159 53.738 54.000 -0.172 0.000 0.894 147 D CB 1.765 42.443 40.800 -0.202 0.000 1.111 147 D HN 0.588 nan 8.370 nan 0.000 0.544 148 G N 2.079 110.939 108.800 0.099 0.000 2.524 148 G HA2 0.442 4.404 3.960 0.004 0.000 0.310 148 G HA3 0.442 4.404 3.960 0.004 0.000 0.310 148 G C -0.659 174.289 174.900 0.080 0.000 1.279 148 G CA -0.850 44.369 45.100 0.199 0.000 0.974 148 G HN 0.312 nan 8.290 nan 0.000 0.484 149 K N 0.530 120.978 120.400 0.080 0.000 2.401 149 K HA 0.214 4.536 4.320 0.004 0.000 0.278 149 K C -0.552 176.074 176.600 0.044 0.000 1.018 149 K CA -0.509 55.814 56.287 0.061 0.000 0.981 149 K CB 0.252 32.780 32.500 0.048 0.000 0.933 149 K HN 0.431 nan 8.250 nan 0.000 0.477 150 Y N 2.710 122.962 120.300 -0.080 0.000 2.496 150 Y HA 0.368 4.919 4.550 0.003 0.000 0.334 150 Y C 0.229 176.117 175.900 -0.020 0.000 1.080 150 Y CA -0.271 57.754 58.100 -0.124 0.000 1.355 150 Y CB 0.525 38.947 38.460 -0.063 0.000 1.193 150 Y HN 0.639 nan 8.280 nan 0.000 0.523 151 G N 8.704 117.225 108.800 -0.465 0.000 2.522 151 G HA2 0.438 4.400 3.960 0.004 0.000 0.318 151 G HA3 0.438 4.400 3.960 0.004 0.000 0.318 151 G C -3.073 171.395 174.900 -0.721 0.000 1.192 151 G CA -1.669 43.140 45.100 -0.486 0.000 0.988 151 G HN 0.538 nan 8.290 nan 0.000 0.480 152 P HA 0.230 nan 4.420 nan 0.000 0.275 152 P C -0.085 177.126 177.300 -0.147 0.000 1.228 152 P CA -0.096 62.713 63.100 -0.484 0.000 0.786 152 P CB 1.442 32.995 31.700 -0.245 0.000 0.927 153 T N 3.876 118.418 114.554 -0.021 0.000 2.738 153 T HA 0.265 4.618 4.350 0.004 0.000 0.298 153 T C 0.063 174.794 174.700 0.052 0.000 0.962 153 T CA -0.318 61.800 62.100 0.030 0.000 0.972 153 T CB 0.009 68.907 68.868 0.050 0.000 0.928 153 T HN 0.252 nan 8.240 nan 0.000 0.474 154 K N 3.648 124.084 120.400 0.060 0.000 2.259 154 K HA 0.543 4.865 4.320 0.004 0.000 0.252 154 K C -2.351 174.304 176.600 0.091 0.000 0.936 154 K CA -1.976 54.352 56.287 0.067 0.000 0.810 154 K CB 1.007 33.545 32.500 0.063 0.000 1.143 154 K HN 0.308 nan 8.250 nan 0.000 0.427 155 P HA -0.070 nan 4.420 nan 0.000 0.267 155 P C -0.923 176.429 177.300 0.087 0.000 1.195 155 P CA 0.162 63.252 63.100 -0.017 0.000 0.773 155 P CB 0.198 31.867 31.700 -0.052 0.000 0.837 156 F N 0.000 119.949 119.950 -0.002 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574