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 2isz_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 PIPGLVELGV 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 N N 2.600 121.291 118.700 -0.014 0.000 2.345 2 N HA -0.062 4.680 4.740 0.003 0.000 0.243 2 N C 0.483 175.993 175.510 -0.001 0.000 1.246 2 N CA 0.995 54.037 53.050 -0.014 0.000 0.863 2 N CB 1.097 39.563 38.487 -0.036 0.000 1.096 2 N HN 0.857 nan 8.380 nan 0.000 0.446 3 E N 2.530 122.736 120.200 0.010 0.000 2.268 3 E HA -0.068 4.284 4.350 0.003 0.000 0.195 3 E C 1.129 177.745 176.600 0.026 0.000 0.995 3 E CA 0.868 57.283 56.400 0.025 0.000 0.836 3 E CB 0.003 29.721 29.700 0.031 0.000 0.763 3 E HN 0.647 nan 8.360 nan 0.000 0.491 4 L N 0.035 121.260 121.223 0.002 0.000 2.591 4 L HA 0.013 4.355 4.340 0.003 0.000 0.228 4 L C 1.227 178.010 176.870 -0.145 0.000 1.133 4 L CA 0.006 54.829 54.840 -0.028 0.000 0.880 4 L CB 0.058 42.108 42.059 -0.015 0.000 1.033 4 L HN 0.080 nan 8.230 nan 0.000 0.450 5 V N -1.230 118.633 119.914 -0.086 0.000 0.572 5 V HA -0.479 3.642 4.120 0.003 0.000 0.092 5 V C 0.439 176.418 176.094 -0.192 0.000 1.935 5 V CA 2.317 64.557 62.300 -0.100 0.000 3.442 5 V CB -0.995 30.834 31.823 0.010 0.000 0.733 5 V HN 0.651 nan 8.190 nan 0.000 0.760 6 D N -1.175 118.963 120.400 -0.437 0.000 2.440 6 D HA 0.539 5.181 4.640 0.003 0.000 0.252 6 D C 0.790 176.935 176.300 -0.258 0.000 1.180 6 D CA 0.542 54.358 54.000 -0.305 0.000 0.894 6 D CB 1.744 42.409 40.800 -0.225 0.000 1.111 6 D HN 0.246 nan 8.370 nan 0.000 0.544 7 T N 1.334 115.799 114.554 -0.147 0.000 2.624 7 T HA -0.218 4.133 4.350 0.003 0.000 0.268 7 T C 1.754 176.396 174.700 -0.098 0.000 1.041 7 T CA 1.973 64.013 62.100 -0.101 0.000 1.159 7 T CB -0.243 68.528 68.868 -0.162 0.000 0.863 7 T HN 0.471 nan 8.240 nan 0.000 0.434 8 T N 1.889 116.360 114.554 -0.138 0.000 2.652 8 T HA -0.130 4.221 4.350 0.003 0.000 0.267 8 T C 1.946 176.671 174.700 0.040 0.000 1.039 8 T CA 1.482 63.526 62.100 -0.094 0.000 1.153 8 T CB -0.382 68.444 68.868 -0.071 0.000 0.863 8 T HN 0.544 nan 8.240 nan 0.000 0.428 9 E N 0.248 120.475 120.200 0.045 0.000 2.153 9 E HA -0.082 4.270 4.350 0.003 0.000 0.194 9 E C 2.178 178.894 176.600 0.193 0.000 0.988 9 E CA 0.796 57.275 56.400 0.132 0.000 0.811 9 E CB -0.099 29.735 29.700 0.223 0.000 0.746 9 E HN 0.309 nan 8.360 nan 0.000 0.466 10 M N -0.537 119.161 119.600 0.163 0.000 2.254 10 M HA -0.096 4.386 4.480 0.003 0.000 0.265 10 M C 1.687 178.132 176.300 0.242 0.000 1.066 10 M CA 1.317 56.742 55.300 0.209 0.000 1.123 10 M CB -0.579 32.110 32.600 0.149 0.000 1.388 10 M HN 0.145 nan 8.290 nan 0.000 0.425 11 Y N 0.687 121.005 120.300 0.031 0.000 2.163 11 Y HA -0.121 4.429 4.550 0.000 0.000 0.288 11 Y C 2.331 178.260 175.900 0.048 0.000 1.136 11 Y CA 1.179 59.299 58.100 0.033 0.000 1.147 11 Y CB -1.026 37.447 38.460 0.022 0.000 0.987 11 Y HN 0.122 nan 8.280 nan 0.000 0.509 12 L N -0.844 120.510 121.223 0.217 0.000 2.012 12 L HA -0.249 4.092 4.340 0.003 0.000 0.210 12 L C 2.701 179.656 176.870 0.142 0.000 1.073 12 L CA 1.381 56.313 54.840 0.153 0.000 0.748 12 L CB -0.579 41.551 42.059 0.119 0.000 0.891 12 L HN 0.063 nan 8.230 nan 0.000 0.431 13 R N -0.052 120.520 120.500 0.120 0.000 2.091 13 R HA -0.133 4.208 4.340 0.003 0.000 0.238 13 R C 2.264 178.630 176.300 0.109 0.000 1.136 13 R CA 2.074 58.228 56.100 0.090 0.000 0.959 13 R CB -0.700 29.633 30.300 0.055 0.000 0.856 13 R HN 0.402 nan 8.270 nan 0.000 0.437 14 T N 1.259 115.856 114.554 0.072 0.000 2.746 14 T HA -0.079 4.272 4.350 0.003 0.000 0.267 14 T C 2.002 176.716 174.700 0.024 0.000 1.039 14 T CA 1.195 63.307 62.100 0.021 0.000 1.142 14 T CB -0.150 68.686 68.868 -0.053 0.000 0.866 14 T HN 0.183 nan 8.240 nan 0.000 0.444 15 I N -0.124 120.472 120.570 0.043 0.000 2.208 15 I HA -0.198 3.973 4.170 0.003 0.000 0.245 15 I C 2.263 178.413 176.117 0.056 0.000 1.097 15 I CA 1.469 62.792 61.300 0.037 0.000 1.363 15 I CB -0.330 37.707 38.000 0.062 0.000 1.051 15 I HN 0.202 nan 8.210 nan 0.000 0.413 16 Y N 1.839 122.136 120.300 -0.005 0.000 2.200 16 Y HA -0.295 4.256 4.550 0.002 0.000 0.290 16 Y C 2.240 178.129 175.900 -0.018 0.000 1.137 16 Y CA 1.742 59.839 58.100 -0.004 0.000 1.163 16 Y CB -0.228 38.236 38.460 0.007 0.000 0.988 16 Y HN 0.207 nan 8.280 nan 0.000 0.518 17 D N 0.254 120.750 120.400 0.159 0.000 2.104 17 D HA -0.230 4.412 4.640 0.003 0.000 0.194 17 D C 2.311 178.590 176.300 -0.036 0.000 0.994 17 D CA 1.798 55.832 54.000 0.057 0.000 0.830 17 D CB -0.586 40.229 40.800 0.024 0.000 0.959 17 D HN 0.392 nan 8.370 nan 0.000 0.452 18 L N 0.825 122.021 121.223 -0.045 0.000 2.042 18 L HA -0.188 4.154 4.340 0.003 0.000 0.210 18 L C 2.383 179.189 176.870 -0.106 0.000 1.076 18 L CA 1.268 56.064 54.840 -0.073 0.000 0.749 18 L CB -0.407 41.609 42.059 -0.071 0.000 0.893 18 L HN 0.037 nan 8.230 nan 0.000 0.432 19 E N -0.280 119.830 120.200 -0.150 0.000 2.106 19 E HA -0.219 4.133 4.350 0.003 0.000 0.192 19 E C 2.115 178.591 176.600 -0.206 0.000 0.984 19 E CA 0.863 57.144 56.400 -0.198 0.000 0.806 19 E CB -0.009 29.519 29.700 -0.287 0.000 0.750 19 E HN 0.485 nan 8.360 nan 0.000 0.458 20 E N 0.676 120.740 120.200 -0.226 0.000 2.110 20 E HA -0.186 4.165 4.350 0.003 0.000 0.193 20 E C 1.542 178.090 176.600 -0.087 0.000 0.988 20 E CA 0.921 57.232 56.400 -0.148 0.000 0.804 20 E CB 0.088 29.740 29.700 -0.080 0.000 0.745 20 E HN 0.304 nan 8.360 nan 0.000 0.458 21 E N -0.883 119.269 120.200 -0.080 0.000 2.478 21 E HA 0.051 4.402 4.350 0.003 0.000 0.194 21 E C 0.831 177.392 176.600 -0.065 0.000 1.045 21 E CA 0.320 56.682 56.400 -0.064 0.000 0.868 21 E CB 0.503 30.166 29.700 -0.061 0.000 0.885 21 E HN 0.319 nan 8.360 nan 0.000 0.505 22 G N 1.928 110.682 108.800 -0.077 0.000 2.198 22 G HA2 -0.266 3.696 3.960 0.003 0.000 0.257 22 G HA3 -0.266 3.696 3.960 0.003 0.000 0.257 22 G C 0.107 174.964 174.900 -0.072 0.000 1.042 22 G CA 0.435 45.492 45.100 -0.071 0.000 0.791 22 G HN 0.327 nan 8.290 nan 0.000 0.502 23 V N -0.981 118.884 119.914 -0.081 0.000 2.732 23 V HA 0.878 4.999 4.120 0.003 0.000 0.310 23 V C 0.597 176.621 176.094 -0.116 0.000 1.053 23 V CA 0.116 62.364 62.300 -0.088 0.000 0.957 23 V CB 1.817 33.594 31.823 -0.076 0.000 1.018 23 V HN 0.518 nan 8.190 nan 0.000 0.452 24 T N 6.684 121.150 114.554 -0.147 0.000 2.799 24 T HA 0.315 4.666 4.350 0.003 0.000 0.296 24 T C -2.576 172.002 174.700 -0.203 0.000 0.947 24 T CA -0.403 61.553 62.100 -0.239 0.000 1.141 24 T CB 0.470 69.123 68.868 -0.359 0.000 0.891 24 T HN 0.754 nan 8.240 nan 0.000 0.533 25 P HA 0.285 nan 4.420 nan 0.000 0.269 25 P C -0.726 176.519 177.300 -0.091 0.000 1.263 25 P CA -0.008 63.028 63.100 -0.107 0.000 0.813 25 P CB 0.204 31.865 31.700 -0.066 0.000 0.868 26 L N 3.431 124.611 121.223 -0.072 0.000 2.354 26 L HA 0.438 4.780 4.340 0.003 0.000 0.269 26 L C 1.741 178.593 176.870 -0.031 0.000 1.005 26 L CA -0.991 53.830 54.840 -0.031 0.000 0.819 26 L CB 2.139 44.181 42.059 -0.029 0.000 1.311 26 L HN 0.213 nan 8.230 nan 0.000 0.423 27 R N 1.280 121.777 120.500 -0.006 0.000 2.133 27 R HA -0.216 4.125 4.340 0.003 0.000 0.247 27 R C 2.001 178.280 176.300 -0.036 0.000 1.151 27 R CA 1.795 57.886 56.100 -0.015 0.000 0.971 27 R CB -0.331 29.981 30.300 0.021 0.000 0.866 27 R HN 0.842 nan 8.270 nan 0.000 0.447 28 A N 0.975 123.781 122.820 -0.024 0.000 2.024 28 A HA -0.159 4.163 4.320 0.003 0.000 0.220 28 A C 1.909 179.465 177.584 -0.046 0.000 1.164 28 A CA 1.192 53.212 52.037 -0.027 0.000 0.643 28 A CB -0.246 18.744 19.000 -0.017 0.000 0.806 28 A HN 0.120 nan 8.150 nan 0.000 0.451 29 R N -0.379 120.086 120.500 -0.059 0.000 2.073 29 R HA 0.065 4.407 4.340 0.003 0.000 0.229 29 R C 1.976 178.218 176.300 -0.096 0.000 1.120 29 R CA 1.237 57.294 56.100 -0.070 0.000 0.967 29 R CB -0.781 29.475 30.300 -0.073 0.000 0.862 29 R HN 0.643 nan 8.270 nan 0.000 0.436 30 I N 0.855 121.343 120.570 -0.137 0.000 2.286 30 I HA -0.221 3.951 4.170 0.003 0.000 0.248 30 I C 2.467 178.468 176.117 -0.193 0.000 1.115 30 I CA 1.290 62.451 61.300 -0.232 0.000 1.392 30 I CB -0.423 37.331 38.000 -0.410 0.000 1.065 30 I HN 0.068 nan 8.210 nan 0.000 0.418 31 A N 0.252 122.999 122.820 -0.121 0.000 1.969 31 A HA -0.191 4.131 4.320 0.003 0.000 0.218 31 A C 2.228 179.784 177.584 -0.048 0.000 1.169 31 A CA 1.416 53.413 52.037 -0.067 0.000 0.635 31 A CB -0.443 18.538 19.000 -0.031 0.000 0.810 31 A HN 0.402 nan 8.150 nan 0.000 0.445 32 E N -0.491 119.679 120.200 -0.051 0.000 2.047 32 E HA -0.145 4.207 4.350 0.003 0.000 0.191 32 E C 2.307 178.885 176.600 -0.037 0.000 0.987 32 E CA 1.023 57.400 56.400 -0.038 0.000 0.799 32 E CB -0.093 29.583 29.700 -0.039 0.000 0.752 32 E HN 0.490 nan 8.360 nan 0.000 0.449 33 R N -0.072 120.397 120.500 -0.052 0.000 2.193 33 R HA 0.030 4.372 4.340 0.003 0.000 0.213 33 R C 1.858 178.142 176.300 -0.027 0.000 1.055 33 R CA 0.635 56.710 56.100 -0.041 0.000 0.995 33 R CB 0.143 30.412 30.300 -0.052 0.000 0.893 33 R HN 0.220 nan 8.270 nan 0.000 0.459 34 L N 0.075 121.273 121.223 -0.043 0.000 2.693 34 L HA 0.154 4.496 4.340 0.003 0.000 0.235 34 L C -0.191 176.681 176.870 0.005 0.000 1.127 34 L CA -0.223 54.607 54.840 -0.016 0.000 0.914 34 L CB 0.100 42.136 42.059 -0.039 0.000 1.193 34 L HN 0.066 nan 8.230 nan 0.000 0.502 35 D N 2.042 122.440 120.400 -0.004 0.000 2.746 35 D HA -0.190 4.452 4.640 0.003 0.000 0.241 35 D C -0.028 176.282 176.300 0.016 0.000 1.140 35 D CA 0.888 54.891 54.000 0.006 0.000 0.707 35 D CB -0.393 40.416 40.800 0.014 0.000 1.034 35 D HN 0.421 nan 8.370 nan 0.000 0.423 36 Q N -0.408 119.400 119.800 0.013 0.000 2.399 36 Q HA 0.556 4.897 4.340 0.003 0.000 0.276 36 Q C 0.179 176.194 176.000 0.025 0.000 1.098 36 Q CA -0.846 54.977 55.803 0.032 0.000 0.827 36 Q CB 1.796 30.573 28.738 0.065 0.000 1.386 36 Q HN 0.333 nan 8.270 nan 0.000 0.443 37 S N -0.521 115.198 115.700 0.031 0.000 2.592 37 S HA 0.229 4.701 4.470 0.003 0.000 0.271 37 S C 1.138 175.757 174.600 0.032 0.000 1.326 37 S CA -0.076 58.139 58.200 0.025 0.000 1.024 37 S CB 1.121 64.335 63.200 0.024 0.000 0.921 37 S HN 0.828 nan 8.310 nan 0.000 0.527 38 G N 2.151 110.965 108.800 0.023 0.000 2.491 38 G HA2 -0.131 3.831 3.960 0.003 0.000 0.218 38 G HA3 -0.131 3.831 3.960 0.003 0.000 0.218 38 G C -0.971 173.951 174.900 0.037 0.000 1.180 38 G CA 0.850 45.966 45.100 0.027 0.000 0.774 38 G HN 0.686 nan 8.290 nan 0.000 0.562 39 P HA -0.052 nan 4.420 nan 0.000 0.217 39 P C 1.971 179.296 177.300 0.043 0.000 1.148 39 P CA 1.595 64.714 63.100 0.032 0.000 0.828 39 P CB -0.177 31.537 31.700 0.023 0.000 0.783 40 T N -0.499 114.087 114.554 0.052 0.000 2.701 40 T HA -0.121 4.231 4.350 0.003 0.000 0.263 40 T C 1.790 176.561 174.700 0.117 0.000 1.040 40 T CA 1.698 63.839 62.100 0.069 0.000 1.147 40 T CB -1.046 67.865 68.868 0.073 0.000 0.865 40 T HN 0.038 nan 8.240 nan 0.000 0.426 41 V N 0.372 120.378 119.914 0.154 0.000 2.667 41 V HA -0.064 4.057 4.120 0.003 0.000 0.252 41 V C 2.316 178.528 176.094 0.198 0.000 1.065 41 V CA 2.000 64.460 62.300 0.265 0.000 1.083 41 V CB -0.807 31.108 31.823 0.155 0.000 0.692 41 V HN 0.342 nan 8.190 nan 0.000 0.468 42 S N -0.091 115.673 115.700 0.107 0.000 2.356 42 S HA -0.257 4.214 4.470 0.003 0.000 0.223 42 S C 1.939 176.576 174.600 0.061 0.000 1.032 42 S CA 2.167 60.412 58.200 0.076 0.000 1.005 42 S CB -0.380 62.850 63.200 0.049 0.000 0.867 42 S HN 0.855 nan 8.310 nan 0.000 0.449 43 Q N 0.179 120.007 119.800 0.047 0.000 2.079 43 Q HA -0.115 4.227 4.340 0.003 0.000 0.200 43 Q C 1.931 177.931 176.000 0.001 0.000 0.974 43 Q CA 1.651 57.466 55.803 0.020 0.000 0.840 43 Q CB -0.286 28.459 28.738 0.011 0.000 0.898 43 Q HN 0.430 nan 8.270 nan 0.000 0.430 44 T N 0.266 114.815 114.554 -0.008 0.000 2.777 44 T HA -0.088 4.264 4.350 0.003 0.000 0.266 44 T C 1.825 176.476 174.700 -0.082 0.000 1.040 44 T CA 1.282 63.313 62.100 -0.115 0.000 1.141 44 T CB -0.148 68.531 68.868 -0.315 0.000 0.868 44 T HN 0.113 nan 8.240 nan 0.000 0.444 45 V N 1.558 121.506 119.914 0.057 0.000 2.490 45 V HA -0.163 3.959 4.120 0.003 0.000 0.250 45 V C 2.619 178.740 176.094 0.044 0.000 1.061 45 V CA 1.639 63.998 62.300 0.098 0.000 1.064 45 V CB -0.674 31.245 31.823 0.159 0.000 0.670 45 V HN 0.441 nan 8.190 nan 0.000 0.461 46 S N -0.696 115.020 115.700 0.028 0.000 2.368 46 S HA -0.151 4.321 4.470 0.003 0.000 0.224 46 S C 2.118 176.717 174.600 -0.001 0.000 1.029 46 S CA 1.153 59.362 58.200 0.015 0.000 0.988 46 S CB -0.286 62.921 63.200 0.012 0.000 0.838 46 S HN 0.507 nan 8.310 nan 0.000 0.462 47 R N 0.548 121.037 120.500 -0.019 0.000 2.096 47 R HA 0.022 4.364 4.340 0.003 0.000 0.235 47 R C 2.236 178.520 176.300 -0.028 0.000 1.127 47 R CA 1.328 57.409 56.100 -0.031 0.000 0.968 47 R CB -0.317 29.948 30.300 -0.057 0.000 0.861 47 R HN 0.434 nan 8.270 nan 0.000 0.440 48 M N -0.441 119.142 119.600 -0.028 0.000 2.319 48 M HA -0.105 4.377 4.480 0.003 0.000 0.265 48 M C 1.870 178.176 176.300 0.010 0.000 1.068 48 M CA 1.345 56.638 55.300 -0.011 0.000 1.118 48 M CB -0.040 32.559 32.600 -0.001 0.000 1.395 48 M HN 0.131 nan 8.290 nan 0.000 0.435 49 E N 0.390 120.599 120.200 0.015 0.000 2.047 49 E HA -0.181 4.171 4.350 0.003 0.000 0.191 49 E C 2.126 178.732 176.600 0.011 0.000 0.987 49 E CA 0.831 57.242 56.400 0.019 0.000 0.799 49 E CB -0.012 29.701 29.700 0.022 0.000 0.752 49 E HN 0.346 nan 8.360 nan 0.000 0.449 50 R N 0.759 121.262 120.500 0.004 0.000 2.103 50 R HA -0.178 4.164 4.340 0.003 0.000 0.242 50 R C 0.804 177.104 176.300 0.000 0.000 1.142 50 R CA 1.862 57.963 56.100 0.001 0.000 0.960 50 R CB -0.010 30.287 30.300 -0.004 0.000 0.858 50 R HN 0.107 nan 8.270 nan 0.000 0.439 51 D N -1.196 119.203 120.400 -0.002 0.000 2.328 51 D HA 0.107 4.748 4.640 0.003 0.000 0.221 51 D C 0.553 176.856 176.300 0.005 0.000 1.072 51 D CA 0.880 54.879 54.000 -0.002 0.000 0.850 51 D CB 0.558 41.353 40.800 -0.008 0.000 0.922 51 D HN 0.503 nan 8.370 nan 0.000 0.516 52 G N 1.259 110.065 108.800 0.010 0.000 2.272 52 G HA2 -0.287 3.675 3.960 0.003 0.000 0.280 52 G HA3 -0.287 3.675 3.960 0.003 0.000 0.280 52 G C 0.796 175.708 174.900 0.021 0.000 1.067 52 G CA 0.252 45.361 45.100 0.015 0.000 0.902 52 G HN 0.404 nan 8.290 nan 0.000 0.500 53 L N -1.694 119.543 121.223 0.025 0.000 2.470 53 L HA 0.448 4.790 4.340 0.003 0.000 0.219 53 L C 1.103 178.001 176.870 0.047 0.000 1.071 53 L CA 0.638 55.498 54.840 0.034 0.000 0.850 53 L CB 0.015 42.093 42.059 0.032 0.000 1.040 53 L HN 0.466 nan 8.230 nan 0.000 0.475 54 L N -2.410 118.840 121.223 0.046 0.000 2.502 54 L HA 0.673 5.015 4.340 0.003 0.000 0.253 54 L C -0.701 176.196 176.870 0.044 0.000 1.070 54 L CA -1.063 53.809 54.840 0.053 0.000 0.871 54 L CB 1.484 43.586 42.059 0.071 0.000 1.487 54 L HN 0.036 nan 8.230 nan 0.000 0.408 55 R N -0.383 120.144 120.500 0.046 0.000 2.698 55 R HA 0.856 5.197 4.340 0.003 0.000 0.275 55 R C -1.803 174.525 176.300 0.046 0.000 1.001 55 R CA -0.929 55.195 56.100 0.040 0.000 0.896 55 R CB 2.002 32.320 30.300 0.031 0.000 1.218 55 R HN 0.451 nan 8.270 nan 0.000 0.462 56 V N 2.855 122.794 119.914 0.041 0.000 2.455 56 V HA 0.420 4.541 4.120 0.003 0.000 0.273 56 V C 0.899 177.011 176.094 0.030 0.000 1.045 56 V CA -0.118 62.208 62.300 0.044 0.000 0.976 56 V CB 0.624 32.470 31.823 0.039 0.000 0.993 56 V HN 0.947 nan 8.190 nan 0.000 0.475 57 A N 4.336 127.176 122.820 0.032 0.000 2.327 57 A HA 0.564 4.886 4.320 0.003 0.000 0.255 57 A C 1.715 179.283 177.584 -0.028 0.000 1.099 57 A CA 0.316 52.351 52.037 -0.003 0.000 0.801 57 A CB -0.044 18.943 19.000 -0.021 0.000 1.062 57 A HN 1.028 nan 8.150 nan 0.000 0.496 58 G N -0.097 108.674 108.800 -0.048 0.000 2.442 58 G HA2 -0.239 3.723 3.960 0.003 0.000 0.219 58 G HA3 -0.239 3.723 3.960 0.003 0.000 0.219 58 G C 0.641 175.496 174.900 -0.075 0.000 1.141 58 G CA 1.412 46.482 45.100 -0.051 0.000 0.763 58 G HN 0.880 nan 8.290 nan 0.000 0.554 59 D N -1.115 119.196 120.400 -0.149 0.000 2.328 59 D HA 0.078 4.720 4.640 0.003 0.000 0.221 59 D C 1.307 177.542 176.300 -0.108 0.000 1.072 59 D CA -0.352 53.531 54.000 -0.194 0.000 0.850 59 D CB -0.147 40.425 40.800 -0.381 0.000 0.922 59 D HN 0.391 nan 8.370 nan 0.000 0.516 60 R N -1.195 119.288 120.500 -0.028 0.000 3.728 60 R HA -0.163 4.178 4.340 0.003 0.000 0.478 60 R C -0.412 175.992 176.300 0.175 0.000 0.932 60 R CA 0.545 56.686 56.100 0.067 0.000 1.317 60 R CB -2.772 27.567 30.300 0.065 0.000 1.987 60 R HN 0.526 nan 8.270 nan 0.000 0.509 61 H N 1.455 120.526 119.070 0.003 0.000 2.848 61 H HA 0.189 4.747 4.556 0.002 0.000 0.341 61 H C 0.595 175.927 175.328 0.007 0.000 1.060 61 H CA -0.235 55.814 56.048 0.001 0.000 1.444 61 H CB 0.605 30.366 29.762 -0.002 0.000 1.446 61 H HN 0.008 nan 8.280 nan 0.000 0.583 62 L N 4.145 125.436 121.223 0.113 0.000 2.290 62 L HA 0.163 4.505 4.340 0.003 0.000 0.284 62 L C 0.337 177.248 176.870 0.069 0.000 1.078 62 L CA -0.179 54.707 54.840 0.077 0.000 0.815 62 L CB 0.565 42.657 42.059 0.054 0.000 1.162 62 L HN 0.699 nan 8.230 nan 0.000 0.435 63 E N 4.253 124.493 120.200 0.067 0.000 2.199 63 E HA 0.551 4.903 4.350 0.003 0.000 0.269 63 E C -1.126 175.508 176.600 0.056 0.000 0.899 63 E CA -0.926 55.508 56.400 0.057 0.000 0.772 63 E CB 2.085 31.817 29.700 0.054 0.000 1.155 63 E HN 0.425 nan 8.360 nan 0.000 0.408 64 L N 3.032 124.290 121.223 0.058 0.000 2.367 64 L HA 0.181 4.523 4.340 0.003 0.000 0.275 64 L C 1.169 178.072 176.870 0.055 0.000 1.129 64 L CA -0.414 54.466 54.840 0.067 0.000 0.839 64 L CB 0.781 42.893 42.059 0.087 0.000 1.133 64 L HN 0.796 nan 8.230 nan 0.000 0.453 65 T N -1.168 113.416 114.554 0.050 0.000 2.750 65 T HA 0.049 4.400 4.350 0.003 0.000 0.351 65 T C 1.030 175.756 174.700 0.043 0.000 1.082 65 T CA -0.419 61.706 62.100 0.041 0.000 1.022 65 T CB 0.683 69.571 68.868 0.034 0.000 1.249 65 T HN 0.519 nan 8.240 nan 0.000 0.520 66 E N -0.009 120.213 120.200 0.036 0.000 2.076 66 E HA -0.021 4.330 4.350 0.003 0.000 0.190 66 E C 2.140 178.763 176.600 0.037 0.000 0.979 66 E CA 1.028 57.450 56.400 0.037 0.000 0.807 66 E CB -0.412 29.306 29.700 0.029 0.000 0.761 66 E HN 0.757 nan 8.360 nan 0.000 0.454 67 K N 0.424 120.843 120.400 0.032 0.000 2.097 67 K HA -0.083 4.239 4.320 0.003 0.000 0.206 67 K C 2.048 178.670 176.600 0.036 0.000 1.049 67 K CA 1.549 57.853 56.287 0.030 0.000 0.933 67 K CB -0.339 32.175 32.500 0.024 0.000 0.717 67 K HN 0.128 nan 8.250 nan 0.000 0.442 68 G N 0.456 109.283 108.800 0.044 0.000 2.421 68 G HA2 -0.219 3.743 3.960 0.003 0.000 0.217 68 G HA3 -0.219 3.743 3.960 0.003 0.000 0.217 68 G C 1.550 176.492 174.900 0.071 0.000 1.143 68 G CA 0.494 45.628 45.100 0.056 0.000 0.784 68 G HN 0.300 nan 8.290 nan 0.000 0.541 69 R N 0.411 120.956 120.500 0.076 0.000 2.090 69 R HA 0.137 4.479 4.340 0.003 0.000 0.228 69 R C 2.785 179.129 176.300 0.073 0.000 1.110 69 R CA 1.288 57.449 56.100 0.103 0.000 0.973 69 R CB -0.304 30.058 30.300 0.104 0.000 0.869 69 R HN 0.242 nan 8.270 nan 0.000 0.440 70 A N 1.147 123.997 122.820 0.050 0.000 1.933 70 A HA -0.136 4.186 4.320 0.003 0.000 0.218 70 A C 2.112 179.704 177.584 0.013 0.000 1.175 70 A CA 1.023 53.078 52.037 0.030 0.000 0.628 70 A CB -0.505 18.511 19.000 0.027 0.000 0.814 70 A HN 0.425 nan 8.150 nan 0.000 0.444 71 L N -1.013 120.222 121.223 0.020 0.000 2.068 71 L HA -0.081 4.260 4.340 0.003 0.000 0.204 71 L C 2.943 179.809 176.870 -0.006 0.000 1.076 71 L CA 1.251 56.099 54.840 0.014 0.000 0.753 71 L CB -0.530 41.546 42.059 0.029 0.000 0.910 71 L HN 0.428 nan 8.230 nan 0.000 0.439 72 A N 0.438 123.257 122.820 -0.002 0.000 1.883 72 A HA -0.260 4.062 4.320 0.003 0.000 0.217 72 A C 2.101 179.538 177.584 -0.244 0.000 1.186 72 A CA 1.905 53.909 52.037 -0.055 0.000 0.624 72 A CB -0.788 18.243 19.000 0.052 0.000 0.822 72 A HN 0.461 nan 8.150 nan 0.000 0.444 73 I N -0.366 120.064 120.570 -0.233 0.000 2.208 73 I HA -0.312 3.860 4.170 0.003 0.000 0.245 73 I C 2.992 179.004 176.117 -0.175 0.000 1.097 73 I CA 1.075 62.198 61.300 -0.295 0.000 1.363 73 I CB -0.333 37.608 38.000 -0.097 0.000 1.051 73 I HN 0.386 nan 8.210 nan 0.000 0.413 74 A N 0.246 123.013 122.820 -0.088 0.000 1.908 74 A HA -0.173 4.149 4.320 0.003 0.000 0.218 74 A C 2.395 179.948 177.584 -0.051 0.000 1.181 74 A CA 1.942 53.950 52.037 -0.048 0.000 0.627 74 A CB -0.936 18.053 19.000 -0.018 0.000 0.818 74 A HN 0.269 nan 8.150 nan 0.000 0.445 75 V N -0.809 119.067 119.914 -0.064 0.000 2.379 75 V HA -0.242 3.880 4.120 0.003 0.000 0.245 75 V C 2.533 178.591 176.094 -0.060 0.000 1.044 75 V CA 2.174 64.444 62.300 -0.051 0.000 1.036 75 V CB -0.633 31.180 31.823 -0.017 0.000 0.664 75 V HN 0.651 nan 8.190 nan 0.000 0.453 76 M N 0.218 119.733 119.600 -0.142 0.000 2.159 76 M HA -0.138 4.344 4.480 0.003 0.000 0.263 76 M C 2.134 178.426 176.300 -0.014 0.000 1.063 76 M CA 1.774 56.999 55.300 -0.126 0.000 1.110 76 M CB -0.713 31.672 32.600 -0.360 0.000 1.374 76 M HN 0.170 nan 8.290 nan 0.000 0.411 77 R N -0.091 120.383 120.500 -0.043 0.000 2.070 77 R HA -0.155 4.186 4.340 0.003 0.000 0.233 77 R C 2.051 178.367 176.300 0.027 0.000 1.137 77 R CA 1.963 58.063 56.100 -0.001 0.000 0.945 77 R CB -0.164 30.128 30.300 -0.014 0.000 0.845 77 R HN 0.393 nan 8.270 nan 0.000 0.430 78 K N -1.108 119.304 120.400 0.020 0.000 2.103 78 K HA -0.238 4.084 4.320 0.003 0.000 0.207 78 K C 2.093 178.721 176.600 0.046 0.000 1.048 78 K CA 1.862 58.167 56.287 0.030 0.000 0.930 78 K CB -0.411 32.097 32.500 0.014 0.000 0.716 78 K HN 0.365 nan 8.250 nan 0.000 0.444 79 H N 1.225 120.275 119.070 -0.033 0.000 2.290 79 H HA -0.035 4.523 4.556 0.003 0.000 0.298 79 H C 1.948 177.285 175.328 0.014 0.000 1.087 79 H CA 1.835 57.866 56.048 -0.028 0.000 1.291 79 H CB 0.243 29.984 29.762 -0.036 0.000 1.369 79 H HN 0.046 nan 8.280 nan 0.000 0.492 80 R N -0.296 120.275 120.500 0.119 0.000 2.153 80 R HA 0.002 4.344 4.340 0.003 0.000 0.218 80 R C 2.485 178.796 176.300 0.019 0.000 1.072 80 R CA 0.976 57.132 56.100 0.094 0.000 0.990 80 R CB -0.037 30.355 30.300 0.152 0.000 0.889 80 R HN 0.345 nan 8.270 nan 0.000 0.452 81 L N 0.262 121.494 121.223 0.014 0.000 2.093 81 L HA -0.115 4.227 4.340 0.003 0.000 0.208 81 L C 2.622 179.476 176.870 -0.027 0.000 1.085 81 L CA 1.104 55.945 54.840 0.002 0.000 0.755 81 L CB -0.474 41.596 42.059 0.019 0.000 0.904 81 L HN 0.222 nan 8.230 nan 0.000 0.435 82 A N -0.182 122.611 122.820 -0.045 0.000 1.898 82 A HA -0.214 4.108 4.320 0.003 0.000 0.216 82 A C 2.138 179.580 177.584 -0.237 0.000 1.181 82 A CA 1.511 53.495 52.037 -0.089 0.000 0.620 82 A CB -0.401 18.558 19.000 -0.069 0.000 0.819 82 A HN 0.414 nan 8.150 nan 0.000 0.442 83 E N -0.562 119.496 120.200 -0.237 0.000 2.058 83 E HA -0.207 4.145 4.350 0.003 0.000 0.194 83 E C 2.400 178.870 176.600 -0.217 0.000 0.997 83 E CA 1.104 57.373 56.400 -0.218 0.000 0.801 83 E CB -0.183 29.482 29.700 -0.058 0.000 0.746 83 E HN 0.419 nan 8.360 nan 0.000 0.450 84 R N 0.392 120.807 120.500 -0.142 0.000 2.073 84 R HA -0.164 4.178 4.340 0.003 0.000 0.234 84 R C 2.558 178.765 176.300 -0.155 0.000 1.134 84 R CA 0.925 56.942 56.100 -0.137 0.000 0.952 84 R CB -0.706 29.554 30.300 -0.067 0.000 0.850 84 R HN 0.171 nan 8.270 nan 0.000 0.433 85 L N 1.470 122.618 121.223 -0.124 0.000 2.013 85 L HA -0.192 4.150 4.340 0.003 0.000 0.212 85 L C 2.163 178.924 176.870 -0.182 0.000 1.073 85 L CA 1.708 56.484 54.840 -0.106 0.000 0.753 85 L CB -0.597 41.441 42.059 -0.035 0.000 0.890 85 L HN 0.140 nan 8.230 nan 0.000 0.432 86 L N -1.868 119.185 121.223 -0.283 0.000 2.131 86 L HA -0.191 4.150 4.340 0.003 0.000 0.210 86 L C 2.204 178.863 176.870 -0.352 0.000 1.092 86 L CA 0.906 55.531 54.840 -0.359 0.000 0.759 86 L CB -0.397 41.374 42.059 -0.481 0.000 0.903 86 L HN 0.189 nan 8.230 nan 0.000 0.435 87 V N -1.164 118.513 119.914 -0.394 0.000 2.403 87 V HA -0.126 3.996 4.120 0.003 0.000 0.239 87 V C 1.896 177.781 176.094 -0.348 0.000 1.041 87 V CA 1.278 63.267 62.300 -0.518 0.000 1.051 87 V CB -0.243 31.116 31.823 -0.773 0.000 0.704 87 V HN 0.265 nan 8.190 nan 0.000 0.472 88 D N 0.273 120.523 120.400 -0.251 0.000 2.097 88 D HA -0.126 4.515 4.640 0.003 0.000 0.195 88 D C 2.003 178.229 176.300 -0.123 0.000 0.989 88 D CA 1.467 55.374 54.000 -0.155 0.000 0.827 88 D CB -0.145 40.591 40.800 -0.108 0.000 0.966 88 D HN 0.277 nan 8.370 nan 0.000 0.456 89 V N 0.027 119.870 119.914 -0.119 0.000 2.403 89 V HA 0.009 4.131 4.120 0.003 0.000 0.239 89 V C 2.292 178.333 176.094 -0.088 0.000 1.041 89 V CA 0.578 62.828 62.300 -0.082 0.000 1.051 89 V CB -0.134 31.657 31.823 -0.054 0.000 0.704 89 V HN 0.061 nan 8.190 nan 0.000 0.472 90 I N 0.872 121.374 120.570 -0.113 0.000 2.617 90 I HA 0.112 4.284 4.170 0.003 0.000 0.256 90 I C 1.801 177.843 176.117 -0.124 0.000 1.167 90 I CA 1.255 62.493 61.300 -0.103 0.000 1.469 90 I CB -0.398 37.534 38.000 -0.112 0.000 1.098 90 I HN 0.524 nan 8.210 nan 0.000 0.436 91 G N 1.617 110.311 108.800 -0.176 0.000 2.198 91 G HA2 -0.296 3.666 3.960 0.003 0.000 0.260 91 G HA3 -0.296 3.666 3.960 0.003 0.000 0.260 91 G C 0.204 174.982 174.900 -0.204 0.000 1.025 91 G CA 0.029 45.013 45.100 -0.193 0.000 0.769 91 G HN 0.262 nan 8.290 nan 0.000 0.507 92 L N 1.228 122.311 121.223 -0.233 0.000 2.490 92 L HA 0.469 4.811 4.340 0.003 0.000 0.274 92 L C -1.303 175.423 176.870 -0.241 0.000 1.201 92 L CA -1.088 53.629 54.840 -0.205 0.000 0.869 92 L CB 0.160 42.083 42.059 -0.226 0.000 1.123 92 L HN 0.014 nan 8.230 nan 0.000 0.484 93 P HA -0.052 nan 4.420 nan 0.000 0.266 93 P C -0.160 177.107 177.300 -0.055 0.000 1.193 93 P CA 0.231 63.288 63.100 -0.071 0.000 0.770 93 P CB 0.273 31.985 31.700 0.019 0.000 0.836 94 W N 1.985 123.273 121.300 -0.021 0.000 2.302 94 W HA -0.212 4.450 4.660 0.002 0.000 0.320 94 W C 2.164 178.751 176.519 0.114 0.000 1.241 94 W CA 1.707 59.059 57.345 0.011 0.000 1.264 94 W CB -0.842 28.620 29.460 0.004 0.000 1.154 94 W HN 0.445 nan 8.180 nan 0.000 0.483 95 E N 0.713 121.105 120.200 0.320 0.000 2.533 95 E HA -0.156 4.196 4.350 0.003 0.000 0.201 95 E C 0.876 177.577 176.600 0.168 0.000 1.097 95 E CA 1.127 57.667 56.400 0.234 0.000 0.887 95 E CB -0.333 29.462 29.700 0.159 0.000 0.855 95 E HN 0.401 nan 8.360 nan 0.000 0.540 96 E N 0.414 120.692 120.200 0.129 0.000 2.514 96 E HA 0.016 4.367 4.350 0.003 0.000 0.215 96 E C 2.128 178.743 176.600 0.026 0.000 0.946 96 E CA 0.774 57.212 56.400 0.062 0.000 1.038 96 E CB 0.659 30.364 29.700 0.010 0.000 1.069 96 E HN 0.272 nan 8.360 nan 0.000 0.503 97 V N -0.275 119.672 119.914 0.055 0.000 2.307 97 V HA -0.252 3.869 4.120 0.003 0.000 0.245 97 V C 2.400 178.499 176.094 0.009 0.000 1.045 97 V CA 2.273 64.551 62.300 -0.037 0.000 1.024 97 V CB -0.811 30.969 31.823 -0.072 0.000 0.651 97 V HN 0.179 nan 8.190 nan 0.000 0.449 98 H N 1.471 120.607 119.070 0.111 0.000 2.319 98 H HA -0.024 4.533 4.556 0.002 0.000 0.299 98 H C 2.211 177.595 175.328 0.094 0.000 1.092 98 H CA 2.553 58.669 56.048 0.114 0.000 1.302 98 H CB -0.532 29.299 29.762 0.115 0.000 1.373 98 H HN 0.537 nan 8.280 nan 0.000 0.497 99 A N 0.295 123.144 122.820 0.049 0.000 1.883 99 A HA -0.244 4.078 4.320 0.003 0.000 0.217 99 A C 2.362 179.910 177.584 -0.060 0.000 1.186 99 A CA 2.049 54.085 52.037 -0.002 0.000 0.624 99 A CB -0.744 18.297 19.000 0.068 0.000 0.822 99 A HN 0.639 nan 8.150 nan 0.000 0.444 100 E N -0.027 120.105 120.200 -0.113 0.000 2.047 100 E HA -0.043 4.309 4.350 0.003 0.000 0.191 100 E C 2.017 178.448 176.600 -0.283 0.000 0.987 100 E CA 1.531 57.813 56.400 -0.196 0.000 0.799 100 E CB -0.428 29.055 29.700 -0.362 0.000 0.752 100 E HN 0.470 nan 8.360 nan 0.000 0.449 101 A N 0.156 122.745 122.820 -0.386 0.000 1.972 101 A HA -0.210 4.111 4.320 0.003 0.000 0.219 101 A C 2.528 180.028 177.584 -0.139 0.000 1.169 101 A CA 1.414 53.204 52.037 -0.412 0.000 0.635 101 A CB -1.267 17.296 19.000 -0.728 0.000 0.810 101 A HN 0.570 nan 8.150 nan 0.000 0.446 102 C N -0.579 118.683 119.300 -0.063 0.000 2.419 102 C HA -0.045 4.417 4.460 0.003 0.000 0.281 102 C C 2.859 177.942 174.990 0.154 0.000 1.336 102 C CA 1.161 60.217 59.018 0.062 0.000 1.770 102 C CB -1.362 26.336 27.740 -0.069 0.000 1.929 102 C HN 0.621 nan 8.230 nan 0.000 0.509 103 R N -1.335 119.281 120.500 0.194 0.000 2.075 103 R HA -0.022 4.320 4.340 0.003 0.000 0.220 103 R C 2.058 178.542 176.300 0.307 0.000 1.118 103 R CA 1.463 57.753 56.100 0.315 0.000 0.986 103 R CB -0.491 29.990 30.300 0.301 0.000 0.884 103 R HN 0.509 nan 8.270 nan 0.000 0.439 104 W N 2.543 123.813 121.300 -0.049 0.000 2.363 104 W HA -0.151 4.510 4.660 0.001 0.000 0.296 104 W C 2.027 178.472 176.519 -0.124 0.000 1.212 104 W CA 1.319 58.620 57.345 -0.073 0.000 1.260 104 W CB -0.594 28.811 29.460 -0.091 0.000 1.131 104 W HN 0.293 nan 8.180 nan 0.000 0.530 105 E N -1.031 119.162 120.200 -0.013 0.000 2.273 105 E HA -0.241 4.110 4.350 0.003 0.000 0.198 105 E C 1.139 177.581 176.600 -0.263 0.000 1.002 105 E CA 1.656 57.946 56.400 -0.184 0.000 0.828 105 E CB -0.794 28.742 29.700 -0.273 0.000 0.747 105 E HN 0.397 nan 8.360 nan 0.000 0.491 106 H N 0.152 119.269 119.070 0.079 0.000 2.551 106 H HA 0.152 4.712 4.556 0.007 0.000 0.271 106 H C 1.685 177.017 175.328 0.005 0.000 0.984 106 H CA 0.983 57.054 56.048 0.039 0.000 1.164 106 H CB 1.163 30.948 29.762 0.039 0.000 1.437 106 H HN 0.327 nan 8.280 nan 0.000 0.550 107 V N -3.578 116.362 119.914 0.044 0.000 3.426 107 V HA 0.256 4.378 4.120 0.003 0.000 0.271 107 V C 0.751 176.813 176.094 -0.053 0.000 1.530 107 V CA -0.220 62.069 62.300 -0.019 0.000 1.021 107 V CB 0.280 32.055 31.823 -0.080 0.000 0.824 107 V HN -0.058 nan 8.190 nan 0.000 0.432 108 M N 3.583 123.158 119.600 -0.042 0.000 2.219 108 M HA 0.400 4.882 4.480 0.003 0.000 0.353 108 M C 0.737 177.025 176.300 -0.020 0.000 1.304 108 M CA 0.435 55.712 55.300 -0.038 0.000 1.115 108 M CB 1.111 33.713 32.600 0.004 0.000 1.664 108 M HN 0.547 nan 8.290 nan 0.000 0.459 109 S N 1.883 117.568 115.700 -0.025 0.000 2.614 109 S HA 0.181 4.653 4.470 0.003 0.000 0.265 109 S C 0.673 175.269 174.600 -0.007 0.000 1.303 109 S CA -0.755 57.436 58.200 -0.015 0.000 1.000 109 S CB 1.000 64.188 63.200 -0.020 0.000 0.935 109 S HN 0.756 nan 8.310 nan 0.000 0.551 110 E N 0.500 120.698 120.200 -0.004 0.000 2.208 110 E HA -0.132 4.220 4.350 0.003 0.000 0.193 110 E C 1.098 177.698 176.600 -0.001 0.000 0.988 110 E CA 0.862 57.262 56.400 -0.000 0.000 0.828 110 E CB -0.157 29.543 29.700 0.001 0.000 0.763 110 E HN 0.643 nan 8.360 nan 0.000 0.478 111 D N 0.779 121.176 120.400 -0.004 0.000 2.106 111 D HA -0.163 4.478 4.640 0.003 0.000 0.191 111 D C 2.080 178.378 176.300 -0.004 0.000 0.997 111 D CA 1.107 55.104 54.000 -0.005 0.000 0.834 111 D CB -0.132 40.662 40.800 -0.009 0.000 0.956 111 D HN 0.032 nan 8.370 nan 0.000 0.448 112 V N 1.313 121.223 119.914 -0.007 0.000 2.490 112 V HA -0.198 3.924 4.120 0.003 0.000 0.250 112 V C 2.332 178.430 176.094 0.006 0.000 1.061 112 V CA 1.506 63.804 62.300 -0.003 0.000 1.064 112 V CB -0.308 31.508 31.823 -0.011 0.000 0.670 112 V HN 0.180 nan 8.190 nan 0.000 0.461 113 E N -0.358 119.847 120.200 0.007 0.000 2.077 113 E HA -0.226 4.126 4.350 0.003 0.000 0.193 113 E C 2.481 179.087 176.600 0.010 0.000 0.989 113 E CA 1.207 57.615 56.400 0.012 0.000 0.800 113 E CB -0.122 29.584 29.700 0.010 0.000 0.746 113 E HN 0.550 nan 8.360 nan 0.000 0.452 114 R N 0.282 120.786 120.500 0.007 0.000 2.092 114 R HA -0.027 4.314 4.340 0.003 0.000 0.231 114 R C 2.371 178.674 176.300 0.006 0.000 1.119 114 R CA 0.638 56.742 56.100 0.006 0.000 0.970 114 R CB -0.092 30.210 30.300 0.004 0.000 0.864 114 R HN 0.015 nan 8.270 nan 0.000 0.440 115 R N 0.971 121.474 120.500 0.005 0.000 2.091 115 R HA -0.088 4.254 4.340 0.003 0.000 0.238 115 R C 2.306 178.610 176.300 0.007 0.000 1.136 115 R CA 1.153 57.256 56.100 0.004 0.000 0.959 115 R CB -0.756 29.545 30.300 0.003 0.000 0.856 115 R HN 0.296 nan 8.270 nan 0.000 0.437 116 L N 0.312 121.541 121.223 0.010 0.000 2.131 116 L HA -0.136 4.206 4.340 0.003 0.000 0.210 116 L C 2.460 179.335 176.870 0.008 0.000 1.092 116 L CA 0.777 55.624 54.840 0.012 0.000 0.759 116 L CB -0.406 41.665 42.059 0.020 0.000 0.903 116 L HN -0.044 nan 8.230 nan 0.000 0.435 117 V N -0.291 119.628 119.914 0.009 0.000 2.343 117 V HA -0.261 3.860 4.120 0.003 0.000 0.247 117 V C 2.594 178.691 176.094 0.006 0.000 1.051 117 V CA 1.552 63.857 62.300 0.008 0.000 1.036 117 V CB -0.421 31.408 31.823 0.010 0.000 0.654 117 V HN 0.384 nan 8.190 nan 0.000 0.451 118 K N -0.175 120.228 120.400 0.005 0.000 2.007 118 K HA -0.049 4.273 4.320 0.003 0.000 0.206 118 K C 2.121 178.722 176.600 0.002 0.000 1.047 118 K CA 1.211 57.500 56.287 0.004 0.000 0.937 118 K CB -0.733 31.769 32.500 0.003 0.000 0.718 118 K HN 0.403 nan 8.250 nan 0.000 0.438 119 V N 1.924 121.839 119.914 0.002 0.000 2.407 119 V HA -0.183 3.938 4.120 0.003 0.000 0.248 119 V C 2.106 178.198 176.094 -0.004 0.000 1.055 119 V CA 1.434 63.733 62.300 -0.001 0.000 1.049 119 V CB -0.467 31.357 31.823 0.001 0.000 0.662 119 V HN 0.199 nan 8.190 nan 0.000 0.455 120 L N -0.008 121.213 121.223 -0.004 0.000 2.627 120 L HA 0.254 4.596 4.340 0.003 0.000 0.232 120 L C 0.477 177.345 176.870 -0.005 0.000 1.150 120 L CA 0.199 55.034 54.840 -0.008 0.000 0.917 120 L CB -1.106 40.946 42.059 -0.012 0.000 1.104 120 L HN 0.481 nan 8.230 nan 0.000 0.445 121 N N 1.214 119.913 118.700 -0.001 0.000 2.756 121 N HA -0.209 4.532 4.740 0.003 0.000 0.248 121 N C -0.802 174.711 175.510 0.004 0.000 1.062 121 N CA 0.233 53.284 53.050 0.001 0.000 0.696 121 N CB -1.011 37.476 38.487 -0.000 0.000 0.946 121 N HN 0.390 nan 8.380 nan 0.000 0.548 122 N N -2.855 115.848 118.700 0.006 0.000 2.681 122 N HA -0.108 4.634 4.740 0.003 0.000 0.259 122 N C -2.691 172.826 175.510 0.012 0.000 1.066 122 N CA 0.857 53.912 53.050 0.009 0.000 0.717 122 N CB -0.623 37.870 38.487 0.010 0.000 0.885 122 N HN 0.453 nan 8.380 nan 0.000 0.547 123 P HA 0.184 nan 4.420 nan 0.000 0.287 123 P C 0.845 178.160 177.300 0.024 0.000 1.294 123 P CA -0.138 62.972 63.100 0.016 0.000 0.776 123 P CB 0.780 32.486 31.700 0.011 0.000 0.889 124 T N -1.035 113.537 114.554 0.029 0.000 3.086 124 T HA 0.133 4.485 4.350 0.003 0.000 0.250 124 T C 0.689 175.418 174.700 0.049 0.000 1.074 124 T CA 0.258 62.380 62.100 0.036 0.000 0.988 124 T CB -0.462 68.426 68.868 0.033 0.000 0.988 124 T HN 0.563 nan 8.240 nan 0.000 0.530 125 T N -0.537 114.048 114.554 0.052 0.000 2.864 125 T HA 0.649 5.000 4.350 0.003 0.000 0.299 125 T C -0.204 174.544 174.700 0.081 0.000 1.166 125 T CA -0.424 61.719 62.100 0.073 0.000 1.007 125 T CB 1.817 70.730 68.868 0.074 0.000 1.219 125 T HN 0.278 nan 8.240 nan 0.000 0.506 126 S N 1.000 116.773 115.700 0.123 0.000 2.624 126 S HA 0.418 4.890 4.470 0.003 0.000 0.263 126 S C -1.484 173.190 174.600 0.124 0.000 1.287 126 S CA -1.130 57.155 58.200 0.142 0.000 0.990 126 S CB 0.430 63.784 63.200 0.257 0.000 0.950 126 S HN 0.672 nan 8.310 nan 0.000 0.561 127 P HA -0.028 nan 4.420 nan 0.000 0.228 127 P C 0.634 177.974 177.300 0.066 0.000 1.151 127 P CA 1.057 64.155 63.100 -0.005 0.000 0.770 127 P CB -0.232 31.301 31.700 -0.278 0.000 0.786 128 F N -0.683 119.419 119.950 0.253 0.000 2.776 128 F HA 0.313 4.842 4.527 0.004 0.000 0.300 128 F C 2.033 177.884 175.800 0.086 0.000 1.116 128 F CA 0.875 58.977 58.000 0.170 0.000 1.375 128 F CB -0.319 38.770 39.000 0.149 0.000 1.109 128 F HN 0.062 nan 8.300 nan 0.000 0.585 129 G N 0.179 109.116 108.800 0.228 0.000 2.232 129 G HA2 -0.272 3.690 3.960 0.003 0.000 0.226 129 G HA3 -0.272 3.690 3.960 0.003 0.000 0.226 129 G C 0.009 174.990 174.900 0.135 0.000 0.996 129 G CA -0.374 44.812 45.100 0.144 0.000 0.626 129 G HN 0.380 nan 8.290 nan 0.000 0.509 130 N N 2.893 121.696 118.700 0.173 0.000 2.483 130 N HA 0.464 5.206 4.740 0.003 0.000 0.264 130 N C -2.550 173.035 175.510 0.124 0.000 1.197 130 N CA -0.750 52.382 53.050 0.137 0.000 0.927 130 N CB 0.905 39.482 38.487 0.150 0.000 1.065 130 N HN 0.179 nan 8.380 nan 0.000 0.461 131 P HA 0.039 nan 4.420 nan 0.000 0.269 131 P C -0.460 176.899 177.300 0.098 0.000 1.209 131 P CA 0.213 63.366 63.100 0.088 0.000 0.776 131 P CB 0.596 32.342 31.700 0.077 0.000 0.876 132 I N 4.695 125.313 120.570 0.081 0.000 2.312 132 I HA 0.252 4.424 4.170 0.003 0.000 0.291 132 I C -1.690 174.465 176.117 0.062 0.000 1.031 132 I CA -2.155 59.188 61.300 0.072 0.000 1.293 132 I CB 1.023 39.057 38.000 0.057 0.000 1.403 132 I HN 0.209 nan 8.210 nan 0.000 0.484 133 P HA 0.207 nan 4.420 nan 0.000 0.278 133 P C 0.519 177.835 177.300 0.027 0.000 1.258 133 P CA -0.042 63.092 63.100 0.057 0.000 0.811 133 P CB 1.153 32.890 31.700 0.063 0.000 1.063 134 G N 0.611 109.431 108.800 0.033 0.000 2.176 134 G HA2 -0.255 3.706 3.960 0.003 0.000 0.252 134 G HA3 -0.255 3.706 3.960 0.003 0.000 0.252 134 G C 0.665 175.576 174.900 0.018 0.000 1.024 134 G CA 0.326 45.438 45.100 0.020 0.000 0.755 134 G HN 0.472 nan 8.290 nan 0.000 0.507 135 L N -0.768 120.469 121.223 0.023 0.000 2.109 135 L HA -0.033 4.309 4.340 0.003 0.000 0.207 135 L C 2.917 179.798 176.870 0.018 0.000 1.086 135 L CA 1.185 56.037 54.840 0.020 0.000 0.760 135 L CB -0.511 41.562 42.059 0.023 0.000 0.910 135 L HN 0.274 nan 8.230 nan 0.000 0.437 136 V N 0.212 120.139 119.914 0.021 0.000 2.255 136 V HA -0.295 3.827 4.120 0.003 0.000 0.247 136 V C 2.340 178.444 176.094 0.016 0.000 1.051 136 V CA 1.998 64.310 62.300 0.019 0.000 1.018 136 V CB -0.431 31.405 31.823 0.021 0.000 0.641 136 V HN 0.423 nan 8.190 nan 0.000 0.445 137 E N -0.098 120.112 120.200 0.017 0.000 2.204 137 E HA -0.162 4.189 4.350 0.003 0.000 0.195 137 E C 2.069 178.675 176.600 0.011 0.000 0.990 137 E CA 0.756 57.165 56.400 0.015 0.000 0.821 137 E CB -0.272 29.437 29.700 0.016 0.000 0.750 137 E HN 0.470 nan 8.360 nan 0.000 0.477 138 L N -0.674 120.556 121.223 0.011 0.000 2.017 138 L HA -0.080 4.261 4.340 0.003 0.000 0.208 138 L C 0.839 177.714 176.870 0.009 0.000 1.073 138 L CA 1.452 56.298 54.840 0.009 0.000 0.745 138 L CB -0.148 41.916 42.059 0.010 0.000 0.894 138 L HN 0.454 nan 8.230 nan 0.000 0.432 139 G N -0.436 108.370 108.800 0.010 0.000 2.610 139 G HA2 -0.071 3.891 3.960 0.003 0.000 0.136 139 G HA3 -0.071 3.891 3.960 0.003 0.000 0.136 139 G C -0.680 174.226 174.900 0.009 0.000 1.070 139 G CA -0.117 44.989 45.100 0.010 0.000 0.812 139 G HN 0.137 nan 8.290 nan 0.000 0.495 140 V N 0.000 119.921 119.914 0.011 0.000 2.409 140 V HA 0.000 4.122 4.120 0.003 0.000 0.244 140 V CA 0.000 62.307 62.300 0.011 0.000 1.235 140 V CB 0.000 31.830 31.823 0.012 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556