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 3lr7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE F 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.279 3.960 0.532 0.000 0.244 1 G C 0.000 174.864 174.900 -0.061 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 L N 1.281 122.436 121.223 -0.114 0.000 2.334 2 L HA 0.659 5.318 4.340 0.532 0.000 0.275 2 L C 1.266 178.053 176.870 -0.139 0.000 1.036 2 L CA -0.504 54.119 54.840 -0.362 0.000 0.807 2 L CB 1.665 43.023 42.059 -1.169 0.000 1.231 2 L HN 0.822 nan 8.230 nan 0.000 0.438 3 S N -0.355 115.272 115.700 -0.122 0.000 2.624 3 S HA 0.163 4.952 4.470 0.532 0.000 0.263 3 S C 0.611 175.272 174.600 0.101 0.000 1.287 3 S CA -0.540 57.666 58.200 0.010 0.000 0.990 3 S CB 0.635 63.828 63.200 -0.012 0.000 0.950 3 S HN 0.609 nan 8.310 nan 0.000 0.561 4 D N 1.639 122.129 120.400 0.149 0.000 2.123 4 D HA -0.044 4.914 4.640 0.532 0.000 0.196 4 D C 2.115 178.502 176.300 0.145 0.000 0.992 4 D CA 1.734 55.849 54.000 0.192 0.000 0.833 4 D CB -1.100 39.773 40.800 0.122 0.000 0.954 4 D HN 0.786 nan 8.370 nan 0.000 0.455 5 G N 0.845 109.689 108.800 0.073 0.000 2.440 5 G HA2 -0.275 4.004 3.960 0.532 0.000 0.218 5 G HA3 -0.275 4.004 3.960 0.532 0.000 0.218 5 G C 1.561 176.478 174.900 0.028 0.000 1.154 5 G CA 0.648 45.776 45.100 0.046 0.000 0.767 5 G HN 0.309 nan 8.290 nan 0.000 0.552 6 E N -0.477 119.705 120.200 -0.030 0.000 2.072 6 E HA -0.104 4.564 4.350 0.532 0.000 0.190 6 E C 2.221 178.757 176.600 -0.106 0.000 0.982 6 E CA 0.620 56.947 56.400 -0.122 0.000 0.803 6 E CB -0.204 29.345 29.700 -0.252 0.000 0.755 6 E HN 0.702 nan 8.360 nan 0.000 0.453 7 W N 1.669 122.978 121.300 0.015 0.000 2.338 7 W HA -0.215 4.761 4.660 0.526 0.000 0.304 7 W C 2.608 179.137 176.519 0.017 0.000 1.212 7 W CA 1.056 58.408 57.345 0.013 0.000 1.264 7 W CB -0.085 29.381 29.460 0.010 0.000 1.142 7 W HN 0.176 nan 8.180 nan 0.000 0.512 8 Q N 0.220 120.165 119.800 0.242 0.000 2.096 8 Q HA -0.271 4.388 4.340 0.532 0.000 0.204 8 Q C 2.253 178.327 176.000 0.123 0.000 0.982 8 Q CA 1.599 57.494 55.803 0.153 0.000 0.850 8 Q CB -0.260 28.540 28.738 0.104 0.000 0.901 8 Q HN 0.340 nan 8.270 nan 0.000 0.422 9 Q N -0.370 119.487 119.800 0.094 0.000 2.050 9 Q HA -0.149 4.510 4.340 0.532 0.000 0.202 9 Q C 2.304 178.373 176.000 0.115 0.000 0.980 9 Q CA 1.669 57.519 55.803 0.079 0.000 0.840 9 Q CB -0.271 28.491 28.738 0.039 0.000 0.898 9 Q HN 0.323 nan 8.270 nan 0.000 0.424 10 V N 1.651 121.640 119.914 0.125 0.000 2.282 10 V HA -0.277 4.161 4.120 0.532 0.000 0.249 10 V C 2.356 178.576 176.094 0.210 0.000 1.057 10 V CA 1.754 64.155 62.300 0.168 0.000 1.032 10 V CB -0.619 31.322 31.823 0.196 0.000 0.645 10 V HN 0.317 nan 8.190 nan 0.000 0.447 11 L N 0.003 121.350 121.223 0.206 0.000 2.395 11 L HA -0.066 4.593 4.340 0.532 0.000 0.218 11 L C 2.381 179.351 176.870 0.167 0.000 1.130 11 L CA 1.080 56.033 54.840 0.189 0.000 0.826 11 L CB -0.685 41.456 42.059 0.137 0.000 0.941 11 L HN 0.484 nan 8.230 nan 0.000 0.451 12 N N 0.515 119.291 118.700 0.127 0.000 2.135 12 N HA -0.135 4.924 4.740 0.532 0.000 0.186 12 N C 1.838 177.380 175.510 0.054 0.000 1.027 12 N CA 1.179 54.276 53.050 0.079 0.000 0.849 12 N CB 0.254 38.779 38.487 0.063 0.000 1.002 12 N HN 0.066 nan 8.380 nan 0.000 0.425 13 V N 0.811 120.774 119.914 0.082 0.000 2.332 13 V HA -0.214 4.225 4.120 0.532 0.000 0.248 13 V C 2.087 178.162 176.094 -0.032 0.000 1.055 13 V CA 1.447 63.756 62.300 0.015 0.000 1.038 13 V CB -0.768 31.117 31.823 0.104 0.000 0.651 13 V HN 0.539 nan 8.190 nan 0.000 0.450 14 W N 1.064 122.302 121.300 -0.103 0.000 2.421 14 W HA -0.110 4.871 4.660 0.534 0.000 0.270 14 W C 2.116 178.546 176.519 -0.149 0.000 1.233 14 W CA 1.206 58.474 57.345 -0.127 0.000 1.226 14 W CB -0.287 29.133 29.460 -0.067 0.000 1.121 14 W HN 0.398 nan 8.180 nan 0.000 0.579 15 G N 0.992 109.762 108.800 -0.050 0.000 2.450 15 G HA2 -0.312 3.967 3.960 0.532 0.000 0.220 15 G HA3 -0.312 3.967 3.960 0.532 0.000 0.220 15 G C 1.576 176.319 174.900 -0.263 0.000 1.130 15 G CA 0.956 45.982 45.100 -0.122 0.000 0.760 15 G HN 0.249 nan 8.290 nan 0.000 0.557 16 K N -0.104 120.082 120.400 -0.357 0.000 2.057 16 K HA -0.009 4.630 4.320 0.532 0.000 0.207 16 K C 2.570 178.795 176.600 -0.624 0.000 1.049 16 K CA 1.095 57.108 56.287 -0.457 0.000 0.931 16 K CB -0.304 31.765 32.500 -0.719 0.000 0.714 16 K HN 0.222 nan 8.250 nan 0.000 0.440 17 V N 2.053 121.397 119.914 -0.950 0.000 2.343 17 V HA -0.219 4.220 4.120 0.532 0.000 0.247 17 V C 1.908 177.495 176.094 -0.845 0.000 1.051 17 V CA 1.753 63.243 62.300 -1.349 0.000 1.036 17 V CB -0.447 30.341 31.823 -1.726 0.000 0.654 17 V HN 0.332 nan 8.190 nan 0.000 0.451 18 E N 0.296 120.102 120.200 -0.656 0.000 2.268 18 E HA -0.125 4.544 4.350 0.532 0.000 0.195 18 E C 2.202 178.686 176.600 -0.194 0.000 0.995 18 E CA 1.033 57.231 56.400 -0.337 0.000 0.836 18 E CB -0.227 29.358 29.700 -0.191 0.000 0.763 18 E HN 0.621 nan 8.360 nan 0.000 0.491 19 A N 1.229 123.937 122.820 -0.188 0.000 2.066 19 A HA -0.109 4.530 4.320 0.532 0.000 0.218 19 A C 0.973 178.536 177.584 -0.035 0.000 1.157 19 A CA 0.976 52.965 52.037 -0.081 0.000 0.670 19 A CB 0.321 19.292 19.000 -0.050 0.000 0.804 19 A HN 0.089 nan 8.150 nan 0.000 0.453 20 D N -1.621 118.763 120.400 -0.028 0.000 2.823 20 D HA 0.195 5.154 4.640 0.532 0.000 0.255 20 D C 0.333 176.679 176.300 0.077 0.000 1.257 20 D CA -0.491 53.544 54.000 0.058 0.000 0.803 20 D CB -0.255 40.622 40.800 0.128 0.000 1.384 20 D HN 0.008 nan 8.370 nan 0.000 0.541 21 I N 1.813 122.362 120.570 -0.035 0.000 2.226 21 I HA -0.069 4.420 4.170 0.532 0.000 0.245 21 I C 2.030 178.145 176.117 -0.003 0.000 1.100 21 I CA 1.907 63.168 61.300 -0.065 0.000 1.374 21 I CB 0.066 38.027 38.000 -0.065 0.000 1.057 21 I HN 0.338 nan 8.210 nan 0.000 0.413 22 A N 0.093 122.917 122.820 0.006 0.000 1.902 22 A HA -0.068 4.571 4.320 0.532 0.000 0.217 22 A C 2.419 179.997 177.584 -0.010 0.000 1.181 22 A CA 1.663 53.702 52.037 0.003 0.000 0.623 22 A CB -1.711 17.291 19.000 0.004 0.000 0.818 22 A HN 0.499 nan 8.150 nan 0.000 0.443 23 G N -1.379 107.412 108.800 -0.015 0.000 2.402 23 G HA2 -0.192 4.087 3.960 0.532 0.000 0.216 23 G HA3 -0.192 4.087 3.960 0.532 0.000 0.216 23 G C 1.388 176.212 174.900 -0.127 0.000 1.162 23 G CA 1.259 46.311 45.100 -0.080 0.000 0.777 23 G HN 0.677 nan 8.290 nan 0.000 0.539 24 H N 0.181 119.181 119.070 -0.117 0.000 2.353 24 H HA 0.039 4.913 4.556 0.531 0.000 0.300 24 H C 2.833 178.093 175.328 -0.114 0.000 1.090 24 H CA 1.420 57.387 56.048 -0.134 0.000 1.327 24 H CB -0.356 29.292 29.762 -0.191 0.000 1.383 24 H HN 0.347 nan 8.280 nan 0.000 0.508 25 G N 0.020 108.834 108.800 0.022 0.000 2.421 25 G HA2 -0.338 3.941 3.960 0.532 0.000 0.216 25 G HA3 -0.338 3.941 3.960 0.532 0.000 0.216 25 G C 1.576 176.440 174.900 -0.060 0.000 1.171 25 G CA 0.867 45.959 45.100 -0.014 0.000 0.775 25 G HN 0.443 nan 8.290 nan 0.000 0.543 26 Q N 0.184 119.943 119.800 -0.070 0.000 2.030 26 Q HA -0.179 4.480 4.340 0.532 0.000 0.204 26 Q C 2.411 178.330 176.000 -0.135 0.000 0.986 26 Q CA 1.889 57.627 55.803 -0.108 0.000 0.843 26 Q CB -0.232 28.453 28.738 -0.088 0.000 0.904 26 Q HN 0.645 nan 8.270 nan 0.000 0.420 27 E N -0.451 119.676 120.200 -0.121 0.000 2.110 27 E HA -0.156 4.513 4.350 0.532 0.000 0.193 27 E C 2.143 178.682 176.600 -0.101 0.000 0.988 27 E CA 1.284 57.615 56.400 -0.116 0.000 0.804 27 E CB 0.061 29.680 29.700 -0.135 0.000 0.745 27 E HN 0.225 nan 8.360 nan 0.000 0.458 28 V N 1.656 121.519 119.914 -0.086 0.000 2.287 28 V HA -0.268 4.171 4.120 0.532 0.000 0.248 28 V C 2.321 178.308 176.094 -0.178 0.000 1.053 28 V CA 1.546 63.805 62.300 -0.069 0.000 1.027 28 V CB -0.412 31.399 31.823 -0.019 0.000 0.646 28 V HN 0.270 nan 8.190 nan 0.000 0.447 29 L N -0.899 120.151 121.223 -0.288 0.000 2.093 29 L HA -0.144 4.515 4.340 0.532 0.000 0.208 29 L C 2.341 178.761 176.870 -0.750 0.000 1.085 29 L CA 1.533 55.985 54.840 -0.647 0.000 0.755 29 L CB -0.464 41.195 42.059 -0.667 0.000 0.904 29 L HN 0.270 nan 8.230 nan 0.000 0.435 30 I N -0.388 119.957 120.570 -0.374 0.000 2.315 30 I HA -0.271 4.218 4.170 0.532 0.000 0.248 30 I C 2.799 178.823 176.117 -0.154 0.000 1.117 30 I CA 0.811 61.987 61.300 -0.206 0.000 1.404 30 I CB -0.204 37.724 38.000 -0.120 0.000 1.071 30 I HN 0.217 nan 8.210 nan 0.000 0.419 31 R N 1.405 121.819 120.500 -0.144 0.000 2.073 31 R HA -0.197 4.462 4.340 0.532 0.000 0.234 31 R C 2.139 178.381 176.300 -0.096 0.000 1.134 31 R CA 1.677 57.716 56.100 -0.102 0.000 0.952 31 R CB -0.902 29.375 30.300 -0.038 0.000 0.850 31 R HN 0.239 nan 8.270 nan 0.000 0.433 32 L N -0.340 120.804 121.223 -0.131 0.000 1.989 32 L HA -0.089 4.570 4.340 0.532 0.000 0.211 32 L C 1.869 178.776 176.870 0.061 0.000 1.071 32 L CA 1.843 56.658 54.840 -0.041 0.000 0.749 32 L CB -0.650 41.310 42.059 -0.165 0.000 0.890 32 L HN 0.158 nan 8.230 nan 0.000 0.431 33 F N -0.333 119.598 119.950 -0.031 0.000 2.259 33 F HA -0.081 4.763 4.527 0.528 0.000 0.298 33 F C 2.686 178.435 175.800 -0.086 0.000 1.088 33 F CA 1.325 59.291 58.000 -0.056 0.000 1.358 33 F CB -1.860 37.072 39.000 -0.113 0.000 1.040 33 F HN 0.325 nan 8.300 nan 0.000 0.505 34 T N -2.958 111.636 114.554 0.067 0.000 2.896 34 T HA 0.059 4.728 4.350 0.532 0.000 0.263 34 T C 2.350 176.967 174.700 -0.139 0.000 1.050 34 T CA 1.066 63.146 62.100 -0.034 0.000 1.140 34 T CB -0.976 67.859 68.868 -0.055 0.000 0.877 34 T HN 0.223 nan 8.240 nan 0.000 0.457 35 G N 0.573 109.238 108.800 -0.224 0.000 2.448 35 G HA2 -0.007 4.272 3.960 0.532 0.000 0.218 35 G HA3 -0.007 4.272 3.960 0.532 0.000 0.218 35 G C 0.634 175.014 174.900 -0.867 0.000 1.135 35 G CA 0.163 44.943 45.100 -0.534 0.000 0.784 35 G HN 0.702 nan 8.290 nan 0.000 0.543 36 H N -0.486 118.466 119.070 -0.197 0.000 2.538 36 H HA 0.198 5.077 4.556 0.537 0.000 0.239 36 H C -2.131 173.147 175.328 -0.083 0.000 1.401 36 H CA -1.328 54.578 56.048 -0.237 0.000 1.499 36 H CB 1.869 31.333 29.762 -0.498 0.000 1.624 36 H HN 0.084 nan 8.280 nan 0.000 0.524 37 P HA -0.207 nan 4.420 nan 0.000 0.221 37 P C 1.820 179.151 177.300 0.052 0.000 1.145 37 P CA 1.156 64.274 63.100 0.031 0.000 0.795 37 P CB 0.395 32.094 31.700 -0.002 0.000 0.775 38 E N -0.096 120.146 120.200 0.069 0.000 2.204 38 E HA -0.188 4.481 4.350 0.532 0.000 0.195 38 E C 1.447 178.112 176.600 0.108 0.000 0.990 38 E CA 2.112 58.578 56.400 0.110 0.000 0.821 38 E CB -1.614 28.194 29.700 0.180 0.000 0.750 38 E HN 0.316 nan 8.360 nan 0.000 0.477 39 T N -0.154 114.411 114.554 0.018 0.000 2.867 39 T HA -0.120 4.549 4.350 0.532 0.000 0.268 39 T C 2.041 176.947 174.700 0.343 0.000 1.057 39 T CA 1.005 63.166 62.100 0.102 0.000 1.136 39 T CB -0.457 68.491 68.868 0.133 0.000 0.874 39 T HN 0.132 nan 8.240 nan 0.000 0.466 40 L N 1.387 122.687 121.223 0.128 0.000 2.131 40 L HA -0.013 4.646 4.340 0.532 0.000 0.210 40 L C 2.377 179.280 176.870 0.055 0.000 1.092 40 L CA 1.721 56.438 54.840 -0.205 0.000 0.759 40 L CB -0.663 41.153 42.059 -0.406 0.000 0.903 40 L HN 0.116 nan 8.230 nan 0.000 0.435 41 E N -0.190 120.068 120.200 0.097 0.000 2.333 41 E HA -0.156 4.513 4.350 0.532 0.000 0.198 41 E C 1.860 178.532 176.600 0.121 0.000 1.007 41 E CA 0.547 57.008 56.400 0.101 0.000 0.845 41 E CB -0.180 29.581 29.700 0.102 0.000 0.766 41 E HN 0.467 nan 8.360 nan 0.000 0.507 42 K N -0.084 120.416 120.400 0.165 0.000 2.432 42 K HA 0.034 4.673 4.320 0.532 0.000 0.196 42 K C 0.152 176.643 176.600 -0.183 0.000 1.038 42 K CA 0.157 56.458 56.287 0.023 0.000 0.986 42 K CB -0.020 32.508 32.500 0.047 0.000 0.782 42 K HN 0.077 nan 8.250 nan 0.000 0.485 43 F N 1.529 121.484 119.950 0.008 0.000 2.308 43 F HA 0.165 5.014 4.527 0.537 0.000 0.370 43 F C 1.115 176.843 175.800 -0.120 0.000 1.100 43 F CA -0.803 57.145 58.000 -0.086 0.000 1.108 43 F CB 1.123 40.103 39.000 -0.034 0.000 1.293 43 F HN -0.166 nan 8.300 nan 0.000 0.478 44 D N 1.836 122.241 120.400 0.008 0.000 2.149 44 D HA -0.193 4.766 4.640 0.532 0.000 0.198 44 D C 1.990 178.278 176.300 -0.020 0.000 0.990 44 D CA 1.404 55.401 54.000 -0.004 0.000 0.839 44 D CB 0.099 40.884 40.800 -0.024 0.000 0.948 44 D HN 0.573 nan 8.370 nan 0.000 0.460 45 K N -0.653 119.663 120.400 -0.141 0.000 2.487 45 K HA -0.000 4.639 4.320 0.532 0.000 0.192 45 K C 0.662 177.130 176.600 -0.220 0.000 1.027 45 K CA 0.522 56.668 56.287 -0.236 0.000 1.054 45 K CB 0.070 32.309 32.500 -0.434 0.000 0.824 45 K HN 0.035 nan 8.250 nan 0.000 0.510 46 F N 1.741 121.716 119.950 0.042 0.000 2.767 46 F HA 0.232 5.077 4.527 0.529 0.000 0.323 46 F C 1.332 176.938 175.800 -0.324 0.000 1.091 46 F CA -0.758 57.116 58.000 -0.210 0.000 1.192 46 F CB 0.552 39.296 39.000 -0.425 0.000 1.056 46 F HN -0.012 nan 8.300 nan 0.000 0.571 47 K N 0.665 121.073 120.400 0.014 0.000 2.442 47 K HA -0.152 4.487 4.320 0.532 0.000 0.198 47 K C 1.682 178.263 176.600 -0.032 0.000 1.042 47 K CA 1.644 57.911 56.287 -0.034 0.000 0.958 47 K CB -0.828 31.683 32.500 0.018 0.000 0.766 47 K HN 0.426 nan 8.250 nan 0.000 0.474 48 H N 1.312 120.391 119.070 0.016 0.000 2.495 48 H HA 0.043 4.918 4.556 0.532 0.000 0.287 48 H C 0.482 175.817 175.328 0.011 0.000 1.033 48 H CA 0.058 56.115 56.048 0.014 0.000 1.307 48 H CB -0.403 29.372 29.762 0.023 0.000 1.401 48 H HN 0.118 nan 8.280 nan 0.000 0.555 49 L N 2.691 123.529 121.223 -0.640 0.000 2.600 49 L HA 0.006 4.665 4.340 0.532 0.000 0.278 49 L C 1.063 177.826 176.870 -0.178 0.000 1.139 49 L CA -0.133 54.460 54.840 -0.411 0.000 0.933 49 L CB 0.555 42.357 42.059 -0.428 0.000 1.266 49 L HN 0.068 nan 8.230 nan 0.000 0.471 50 K N 1.132 121.483 120.400 -0.082 0.000 2.314 50 K HA 0.088 4.727 4.320 0.532 0.000 0.198 50 K C 0.837 177.411 176.600 -0.043 0.000 1.045 50 K CA 0.427 56.686 56.287 -0.047 0.000 0.988 50 K CB 0.321 32.814 32.500 -0.012 0.000 0.783 50 K HN 0.705 nan 8.250 nan 0.000 0.484 51 T N -3.311 111.217 114.554 -0.042 0.000 2.901 51 T HA 0.269 4.938 4.350 0.532 0.000 0.293 51 T C 0.944 175.621 174.700 -0.038 0.000 1.084 51 T CA -0.819 61.261 62.100 -0.033 0.000 1.008 51 T CB 2.481 71.337 68.868 -0.020 0.000 1.170 51 T HN 0.026 nan 8.240 nan 0.000 0.509 52 E N 0.526 120.706 120.200 -0.033 0.000 2.153 52 E HA -0.111 4.558 4.350 0.532 0.000 0.194 52 E C 2.149 178.730 176.600 -0.032 0.000 0.988 52 E CA 1.271 57.651 56.400 -0.033 0.000 0.811 52 E CB -0.471 29.209 29.700 -0.033 0.000 0.746 52 E HN 0.765 nan 8.360 nan 0.000 0.466 53 A N 1.103 123.909 122.820 -0.025 0.000 1.902 53 A HA -0.215 4.424 4.320 0.532 0.000 0.217 53 A C 1.915 179.491 177.584 -0.013 0.000 1.181 53 A CA 1.587 53.613 52.037 -0.018 0.000 0.623 53 A CB -0.447 18.546 19.000 -0.012 0.000 0.818 53 A HN 0.332 nan 8.150 nan 0.000 0.443 54 E N -0.581 119.612 120.200 -0.012 0.000 2.110 54 E HA -0.178 4.491 4.350 0.532 0.000 0.193 54 E C 2.100 178.690 176.600 -0.017 0.000 0.988 54 E CA 1.392 57.793 56.400 0.001 0.000 0.804 54 E CB -0.293 29.409 29.700 0.003 0.000 0.745 54 E HN 0.671 nan 8.360 nan 0.000 0.458 55 M N 0.684 120.254 119.600 -0.049 0.000 2.067 55 M HA -0.166 4.633 4.480 0.532 0.000 0.260 55 M C 2.182 178.446 176.300 -0.060 0.000 1.069 55 M CA 1.277 56.533 55.300 -0.073 0.000 1.117 55 M CB -0.177 32.387 32.600 -0.059 0.000 1.334 55 M HN -0.110 nan 8.290 nan 0.000 0.407 56 K N 0.344 120.717 120.400 -0.045 0.000 2.152 56 K HA -0.083 4.556 4.320 0.532 0.000 0.206 56 K C 1.791 178.376 176.600 -0.024 0.000 1.048 56 K CA 1.621 57.883 56.287 -0.041 0.000 0.933 56 K CB -0.398 32.080 32.500 -0.037 0.000 0.721 56 K HN 0.357 nan 8.250 nan 0.000 0.447 57 A N 0.738 123.553 122.820 -0.008 0.000 2.275 57 A HA 0.023 4.662 4.320 0.532 0.000 0.212 57 A C 0.976 178.579 177.584 0.030 0.000 1.201 57 A CA -0.017 52.026 52.037 0.010 0.000 0.843 57 A CB 0.093 19.103 19.000 0.016 0.000 0.873 57 A HN 0.121 nan 8.150 nan 0.000 0.492 58 S N 0.702 116.420 115.700 0.031 0.000 2.422 58 S HA 0.171 4.960 4.470 0.532 0.000 0.283 58 S C 0.803 175.442 174.600 0.066 0.000 1.163 58 S CA -0.469 57.775 58.200 0.073 0.000 1.054 58 S CB 0.186 63.431 63.200 0.075 0.000 0.967 58 S HN 0.409 nan 8.310 nan 0.000 0.499 59 E N 3.654 123.903 120.200 0.083 0.000 2.274 59 E HA -0.096 4.573 4.350 0.532 0.000 0.194 59 E C 1.095 177.766 176.600 0.118 0.000 0.996 59 E CA 0.729 57.175 56.400 0.076 0.000 0.840 59 E CB -0.085 29.654 29.700 0.064 0.000 0.772 59 E HN 0.795 nan 8.360 nan 0.000 0.491 60 D N 0.590 121.099 120.400 0.181 0.000 2.234 60 D HA -0.067 4.892 4.640 0.532 0.000 0.205 60 D C 2.006 178.534 176.300 0.379 0.000 0.962 60 D CA 0.245 54.409 54.000 0.274 0.000 0.855 60 D CB 0.071 41.061 40.800 0.317 0.000 0.951 60 D HN 0.107 nan 8.370 nan 0.000 0.500 61 L N 0.180 121.534 121.223 0.220 0.000 2.093 61 L HA -0.100 4.559 4.340 0.532 0.000 0.208 61 L C 2.230 179.100 176.870 0.001 0.000 1.085 61 L CA 1.287 56.053 54.840 -0.124 0.000 0.755 61 L CB -0.268 41.532 42.059 -0.433 0.000 0.904 61 L HN -0.054 nan 8.230 nan 0.000 0.435 62 K N 0.233 120.650 120.400 0.029 0.000 2.057 62 K HA -0.267 4.372 4.320 0.532 0.000 0.206 62 K C 2.261 178.906 176.600 0.074 0.000 1.050 62 K CA 1.631 57.934 56.287 0.026 0.000 0.935 62 K CB -0.107 32.403 32.500 0.017 0.000 0.715 62 K HN 0.246 nan 8.250 nan 0.000 0.439 63 K N -0.178 120.297 120.400 0.125 0.000 2.032 63 K HA -0.262 4.377 4.320 0.532 0.000 0.209 63 K C 2.164 178.875 176.600 0.185 0.000 1.048 63 K CA 2.039 58.412 56.287 0.144 0.000 0.927 63 K CB -0.280 32.318 32.500 0.164 0.000 0.712 63 K HN 0.277 nan 8.250 nan 0.000 0.441 64 H N -0.491 118.697 119.070 0.197 0.000 2.387 64 H HA -0.012 4.862 4.556 0.529 0.000 0.299 64 H C 1.829 177.248 175.328 0.151 0.000 1.090 64 H CA 1.979 58.165 56.048 0.231 0.000 1.332 64 H CB -0.463 29.550 29.762 0.419 0.000 1.386 64 H HN 0.402 nan 8.280 nan 0.000 0.516 65 G N -1.188 107.664 108.800 0.086 0.000 2.440 65 G HA2 -0.288 3.991 3.960 0.532 0.000 0.218 65 G HA3 -0.288 3.991 3.960 0.532 0.000 0.218 65 G C 1.754 176.646 174.900 -0.013 0.000 1.154 65 G CA 1.360 46.461 45.100 0.001 0.000 0.767 65 G HN 0.451 nan 8.290 nan 0.000 0.552 66 T N 0.693 115.251 114.554 0.007 0.000 2.746 66 T HA -0.091 4.578 4.350 0.532 0.000 0.267 66 T C 2.550 177.252 174.700 0.002 0.000 1.039 66 T CA 1.160 63.267 62.100 0.012 0.000 1.142 66 T CB -0.221 68.664 68.868 0.028 0.000 0.866 66 T HN 0.073 nan 8.240 nan 0.000 0.444 67 V N 1.233 121.126 119.914 -0.035 0.000 2.295 67 V HA -0.146 4.293 4.120 0.532 0.000 0.246 67 V C 2.656 178.713 176.094 -0.061 0.000 1.049 67 V CA 1.329 63.600 62.300 -0.048 0.000 1.024 67 V CB -0.675 31.101 31.823 -0.078 0.000 0.648 67 V HN 0.313 nan 8.190 nan 0.000 0.447 68 V N -0.257 119.572 119.914 -0.142 0.000 2.261 68 V HA -0.237 4.202 4.120 0.532 0.000 0.246 68 V C 2.262 178.380 176.094 0.039 0.000 1.047 68 V CA 1.960 64.232 62.300 -0.047 0.000 1.015 68 V CB -0.522 31.282 31.823 -0.032 0.000 0.642 68 V HN 0.433 nan 8.190 nan 0.000 0.446 69 L N -0.473 120.792 121.223 0.071 0.000 2.217 69 L HA -0.116 4.543 4.340 0.532 0.000 0.211 69 L C 2.573 179.601 176.870 0.262 0.000 1.107 69 L CA 1.440 56.400 54.840 0.200 0.000 0.783 69 L CB -0.887 41.256 42.059 0.139 0.000 0.919 69 L HN 0.377 nan 8.230 nan 0.000 0.442 70 T N 0.123 114.762 114.554 0.141 0.000 2.746 70 T HA -0.146 4.523 4.350 0.532 0.000 0.267 70 T C 2.059 176.807 174.700 0.080 0.000 1.039 70 T CA 1.359 63.535 62.100 0.128 0.000 1.142 70 T CB -0.114 68.800 68.868 0.077 0.000 0.866 70 T HN 0.443 nan 8.240 nan 0.000 0.444 71 A N 1.373 124.222 122.820 0.049 0.000 1.877 71 A HA -0.027 4.612 4.320 0.532 0.000 0.216 71 A C 2.235 179.787 177.584 -0.054 0.000 1.186 71 A CA 1.324 53.371 52.037 0.017 0.000 0.620 71 A CB -0.890 18.134 19.000 0.040 0.000 0.822 71 A HN 0.396 nan 8.150 nan 0.000 0.443 72 L N 0.282 121.449 121.223 -0.094 0.000 2.042 72 L HA -0.068 4.591 4.340 0.532 0.000 0.210 72 L C 2.413 179.000 176.870 -0.473 0.000 1.076 72 L CA 2.403 57.059 54.840 -0.306 0.000 0.749 72 L CB -1.197 40.686 42.059 -0.294 0.000 0.893 72 L HN 0.319 nan 8.230 nan 0.000 0.432 73 G N -1.213 107.364 108.800 -0.371 0.000 2.442 73 G HA2 -0.231 4.048 3.960 0.532 0.000 0.219 73 G HA3 -0.231 4.048 3.960 0.532 0.000 0.219 73 G C 1.531 176.215 174.900 -0.361 0.000 1.141 73 G CA 0.635 45.360 45.100 -0.624 0.000 0.763 73 G HN 0.610 nan 8.290 nan 0.000 0.554 74 G N 0.945 109.649 108.800 -0.159 0.000 2.418 74 G HA2 -0.171 4.108 3.960 0.532 0.000 0.217 74 G HA3 -0.171 4.108 3.960 0.532 0.000 0.217 74 G C 1.773 176.603 174.900 -0.117 0.000 1.158 74 G CA 0.815 45.855 45.100 -0.099 0.000 0.771 74 G HN 0.447 nan 8.290 nan 0.000 0.545 75 I N 0.301 120.790 120.570 -0.135 0.000 2.252 75 I HA -0.096 4.392 4.170 0.532 0.000 0.245 75 I C 2.684 178.750 176.117 -0.084 0.000 1.102 75 I CA 0.615 61.874 61.300 -0.069 0.000 1.385 75 I CB -0.153 37.802 38.000 -0.075 0.000 1.064 75 I HN 0.124 nan 8.210 nan 0.000 0.414 76 L N 0.395 121.475 121.223 -0.238 0.000 2.083 76 L HA -0.211 4.448 4.340 0.532 0.000 0.209 76 L C 2.240 178.963 176.870 -0.246 0.000 1.083 76 L CA 1.421 56.135 54.840 -0.210 0.000 0.752 76 L CB -0.552 41.248 42.059 -0.432 0.000 0.899 76 L HN 0.180 nan 8.230 nan 0.000 0.433 77 K N -0.247 120.004 120.400 -0.247 0.000 2.504 77 K HA -0.070 4.569 4.320 0.532 0.000 0.195 77 K C 1.576 178.039 176.600 -0.229 0.000 1.036 77 K CA 0.399 56.563 56.287 -0.206 0.000 0.984 77 K CB 0.135 32.551 32.500 -0.139 0.000 0.788 77 K HN 0.119 nan 8.250 nan 0.000 0.488 78 K N 0.801 121.067 120.400 -0.223 0.000 2.426 78 K HA 0.033 4.672 4.320 0.532 0.000 0.193 78 K C -0.026 176.347 176.600 -0.378 0.000 1.028 78 K CA 0.276 56.440 56.287 -0.204 0.000 1.047 78 K CB 0.213 32.674 32.500 -0.065 0.000 0.821 78 K HN 0.073 nan 8.250 nan 0.000 0.513 79 K N 0.155 120.083 120.400 -0.787 0.000 3.148 79 K HA -0.246 4.393 4.320 0.532 0.000 0.267 79 K C 0.650 176.637 176.600 -1.022 0.000 0.996 79 K CA 0.352 55.566 56.287 -1.788 0.000 0.737 79 K CB -2.005 29.598 32.500 -1.495 0.000 1.308 79 K HN 0.512 nan 8.250 nan 0.000 0.470 80 G N -0.257 108.185 108.800 -0.597 0.000 2.241 80 G HA2 -0.313 3.966 3.960 0.532 0.000 0.244 80 G HA3 -0.313 3.966 3.960 0.532 0.000 0.244 80 G C -0.066 174.332 174.900 -0.838 0.000 0.998 80 G CA 0.466 45.240 45.100 -0.544 0.000 0.621 80 G HN 0.592 nan 8.290 nan 0.000 0.519 81 H N 1.107 119.913 119.070 -0.440 0.000 2.640 81 H HA 0.451 5.327 4.556 0.534 0.000 0.220 81 H C 1.302 176.533 175.328 -0.163 0.000 1.852 81 H CA 0.518 56.403 56.048 -0.272 0.000 1.275 81 H CB -0.542 29.106 29.762 -0.189 0.000 1.675 81 H HN 0.788 nan 8.280 nan 0.000 0.523 82 H N -0.998 118.080 119.070 0.014 0.000 2.567 82 H HA 0.134 5.010 4.556 0.533 0.000 0.267 82 H C 1.228 176.568 175.328 0.020 0.000 1.148 82 H CA -0.040 56.017 56.048 0.014 0.000 1.031 82 H CB 0.602 30.375 29.762 0.017 0.000 1.691 82 H HN 0.344 nan 8.280 nan 0.000 0.588 83 E N 2.698 123.033 120.200 0.225 0.000 2.070 83 E HA -0.214 4.455 4.350 0.532 0.000 0.197 83 E C 2.319 178.978 176.600 0.097 0.000 1.004 83 E CA 2.246 58.737 56.400 0.153 0.000 0.805 83 E CB -0.259 29.492 29.700 0.086 0.000 0.744 83 E HN 0.527 nan 8.360 nan 0.000 0.451 84 A N -0.010 122.858 122.820 0.080 0.000 1.930 84 A HA -0.153 4.486 4.320 0.532 0.000 0.217 84 A C 2.027 179.642 177.584 0.052 0.000 1.175 84 A CA 1.767 53.836 52.037 0.053 0.000 0.627 84 A CB -0.538 18.486 19.000 0.041 0.000 0.815 84 A HN 0.312 nan 8.150 nan 0.000 0.443 85 E N -0.642 119.597 120.200 0.065 0.000 2.158 85 E HA 0.019 4.688 4.350 0.532 0.000 0.191 85 E C 1.862 178.485 176.600 0.039 0.000 0.982 85 E CA 0.722 57.153 56.400 0.052 0.000 0.823 85 E CB -0.177 29.556 29.700 0.056 0.000 0.766 85 E HN 0.595 nan 8.360 nan 0.000 0.468 86 L N 0.521 121.757 121.223 0.022 0.000 2.162 86 L HA -0.005 4.654 4.340 0.532 0.000 0.205 86 L C 2.185 179.046 176.870 -0.015 0.000 1.086 86 L CA 0.969 55.785 54.840 -0.039 0.000 0.778 86 L CB -0.031 41.927 42.059 -0.169 0.000 0.928 86 L HN -0.021 nan 8.230 nan 0.000 0.446 87 K N 0.481 120.890 120.400 0.014 0.000 2.020 87 K HA -0.178 4.461 4.320 0.532 0.000 0.212 87 K C -0.702 175.912 176.600 0.023 0.000 1.050 87 K CA 2.139 58.436 56.287 0.018 0.000 0.929 87 K CB -1.089 31.426 32.500 0.024 0.000 0.714 87 K HN 0.270 nan 8.250 nan 0.000 0.443 88 P HA -0.153 nan 4.420 nan 0.000 0.218 88 P C 1.462 178.808 177.300 0.078 0.000 1.149 88 P CA 1.297 64.423 63.100 0.044 0.000 0.817 88 P CB -0.031 31.699 31.700 0.050 0.000 0.785 89 L N -0.509 120.763 121.223 0.081 0.000 2.056 89 L HA -0.096 4.563 4.340 0.532 0.000 0.207 89 L C 2.792 179.730 176.870 0.112 0.000 1.078 89 L CA 1.501 56.407 54.840 0.109 0.000 0.749 89 L CB -1.249 40.822 42.059 0.020 0.000 0.901 89 L HN -0.059 nan 8.230 nan 0.000 0.433 90 A N -0.229 122.624 122.820 0.056 0.000 1.908 90 A HA -0.276 4.363 4.320 0.532 0.000 0.218 90 A C 2.205 179.846 177.584 0.094 0.000 1.181 90 A CA 1.784 53.904 52.037 0.139 0.000 0.627 90 A CB -0.500 18.556 19.000 0.093 0.000 0.818 90 A HN 0.496 nan 8.150 nan 0.000 0.445 91 Q N -0.207 119.606 119.800 0.023 0.000 2.046 91 Q HA -0.131 4.528 4.340 0.532 0.000 0.200 91 Q C 2.533 178.464 176.000 -0.115 0.000 0.975 91 Q CA 1.888 57.651 55.803 -0.067 0.000 0.836 91 Q CB -0.286 28.422 28.738 -0.049 0.000 0.896 91 Q HN 0.857 nan 8.270 nan 0.000 0.428 92 S N -0.082 115.605 115.700 -0.021 0.000 2.383 92 S HA -0.175 4.614 4.470 0.532 0.000 0.227 92 S C 1.547 175.997 174.600 -0.251 0.000 1.026 92 S CA 1.227 59.342 58.200 -0.143 0.000 0.981 92 S CB -0.341 62.860 63.200 0.002 0.000 0.818 92 S HN 0.392 nan 8.310 nan 0.000 0.472 93 H N 1.473 120.503 119.070 -0.067 0.000 2.436 93 H HA 0.455 5.325 4.556 0.523 0.000 0.294 93 H C 2.406 177.560 175.328 -0.290 0.000 1.048 93 H CA 1.012 57.082 56.048 0.037 0.000 1.353 93 H CB -0.465 29.438 29.762 0.235 0.000 1.414 93 H HN 0.577 nan 8.280 nan 0.000 0.536 94 A N -0.397 122.118 122.820 -0.509 0.000 1.874 94 A HA -0.084 4.555 4.320 0.532 0.000 0.214 94 A C 2.235 179.122 177.584 -1.162 0.000 1.189 94 A CA 1.819 53.018 52.037 -1.397 0.000 0.615 94 A CB -0.530 17.587 19.000 -1.473 0.000 0.830 94 A HN 0.386 nan 8.150 nan 0.000 0.443 95 T N -1.092 113.077 114.554 -0.641 0.000 2.976 95 T HA 0.040 4.709 4.350 0.532 0.000 0.257 95 T C 1.968 176.449 174.700 -0.365 0.000 1.051 95 T CA 1.387 63.222 62.100 -0.441 0.000 1.141 95 T CB 0.067 68.758 68.868 -0.294 0.000 0.881 95 T HN 0.494 nan 8.240 nan 0.000 0.461 96 K N -0.092 120.049 120.400 -0.432 0.000 2.121 96 K HA 0.018 4.657 4.320 0.532 0.000 0.203 96 K C 2.028 178.392 176.600 -0.393 0.000 1.041 96 K CA 0.478 56.500 56.287 -0.441 0.000 0.969 96 K CB 0.151 32.290 32.500 -0.603 0.000 0.799 96 K HN 0.268 nan 8.250 nan 0.000 0.456 97 H N 1.336 120.254 119.070 -0.254 0.000 2.544 97 H HA 0.129 5.003 4.556 0.530 0.000 0.269 97 H C -0.115 175.107 175.328 -0.177 0.000 0.970 97 H CA 0.537 56.434 56.048 -0.252 0.000 1.219 97 H CB 0.420 29.951 29.762 -0.385 0.000 1.421 97 H HN 0.097 nan 8.280 nan 0.000 0.555 98 K N 0.630 120.938 120.400 -0.153 0.000 3.244 98 K HA -0.134 4.505 4.320 0.532 0.000 0.270 98 K C -0.587 176.108 176.600 0.158 0.000 1.016 98 K CA 0.268 56.522 56.287 -0.055 0.000 0.754 98 K CB -2.090 30.450 32.500 0.068 0.000 1.326 98 K HN 0.263 nan 8.250 nan 0.000 0.465 99 I N 1.508 122.165 120.570 0.145 0.000 2.297 99 I HA 0.209 4.698 4.170 0.532 0.000 0.291 99 I C -1.812 174.534 176.117 0.381 0.000 1.033 99 I CA -2.810 58.627 61.300 0.229 0.000 1.253 99 I CB 0.544 38.754 38.000 0.351 0.000 1.396 99 I HN -0.103 nan 8.210 nan 0.000 0.476 100 P HA 0.114 nan 4.420 nan 0.000 0.269 100 P C 1.217 178.525 177.300 0.014 0.000 1.209 100 P CA -0.211 62.872 63.100 -0.029 0.000 0.776 100 P CB 1.184 32.617 31.700 -0.445 0.000 0.876 101 I N 2.332 122.925 120.570 0.038 0.000 2.423 101 I HA -0.260 4.229 4.170 0.532 0.000 0.254 101 I C 2.025 178.037 176.117 -0.174 0.000 1.151 101 I CA 1.793 62.997 61.300 -0.161 0.000 1.421 101 I CB -0.314 37.534 38.000 -0.253 0.000 1.079 101 I HN 0.221 nan 8.210 nan 0.000 0.431 102 K N -0.036 120.236 120.400 -0.213 0.000 2.113 102 K HA -0.232 4.407 4.320 0.532 0.000 0.208 102 K C 1.831 178.085 176.600 -0.578 0.000 1.047 102 K CA 1.826 57.886 56.287 -0.378 0.000 0.928 102 K CB -0.432 31.869 32.500 -0.332 0.000 0.716 102 K HN 0.383 nan 8.250 nan 0.000 0.446 103 Y N 0.323 120.366 120.300 -0.429 0.000 2.373 103 Y HA 0.001 4.879 4.550 0.547 0.000 0.293 103 Y C 1.785 177.653 175.900 -0.053 0.000 1.129 103 Y CA 0.526 58.498 58.100 -0.214 0.000 1.226 103 Y CB -0.403 38.131 38.460 0.123 0.000 1.000 103 Y HN 0.003 nan 8.280 nan 0.000 0.549 104 L N -0.398 120.881 121.223 0.093 0.000 2.156 104 L HA -0.137 4.522 4.340 0.532 0.000 0.208 104 L C 2.423 179.335 176.870 0.070 0.000 1.095 104 L CA 1.271 56.172 54.840 0.102 0.000 0.770 104 L CB -0.421 41.635 42.059 -0.005 0.000 0.914 104 L HN 0.165 nan 8.230 nan 0.000 0.439 105 E N 0.588 120.756 120.200 -0.053 0.000 2.051 105 E HA -0.228 4.441 4.350 0.532 0.000 0.192 105 E C 2.226 178.888 176.600 0.103 0.000 0.991 105 E CA 1.426 57.813 56.400 -0.021 0.000 0.799 105 E CB -0.021 29.608 29.700 -0.119 0.000 0.748 105 E HN 0.293 nan 8.360 nan 0.000 0.449 106 F N 1.134 121.090 119.950 0.010 0.000 2.091 106 F HA -0.185 4.671 4.527 0.548 0.000 0.299 106 F C 2.453 178.270 175.800 0.027 0.000 1.103 106 F CA 0.899 58.846 58.000 -0.087 0.000 1.228 106 F CB -0.871 37.901 39.000 -0.379 0.000 0.984 106 F HN 0.137 nan 8.300 nan 0.000 0.477 107 I N -0.938 119.790 120.570 0.263 0.000 2.439 107 I HA -0.253 4.236 4.170 0.532 0.000 0.251 107 I C 2.248 178.470 176.117 0.175 0.000 1.139 107 I CA 0.861 62.282 61.300 0.201 0.000 1.438 107 I CB -0.211 37.913 38.000 0.208 0.000 1.085 107 I HN 0.015 nan 8.210 nan 0.000 0.427 108 S N 0.746 116.555 115.700 0.181 0.000 2.356 108 S HA -0.210 4.579 4.470 0.532 0.000 0.223 108 S C 1.527 176.230 174.600 0.172 0.000 1.032 108 S CA 1.663 59.961 58.200 0.164 0.000 1.005 108 S CB -0.367 62.931 63.200 0.162 0.000 0.867 108 S HN 0.506 nan 8.310 nan 0.000 0.449 109 D N 1.655 122.170 120.400 0.191 0.000 2.144 109 D HA 0.005 4.964 4.640 0.532 0.000 0.199 109 D C 2.098 178.523 176.300 0.208 0.000 0.984 109 D CA 1.160 55.282 54.000 0.203 0.000 0.834 109 D CB -0.467 40.465 40.800 0.219 0.000 0.955 109 D HN 0.388 nan 8.370 nan 0.000 0.465 110 A N 0.601 123.533 122.820 0.186 0.000 1.902 110 A HA -0.125 4.514 4.320 0.532 0.000 0.217 110 A C 2.356 180.041 177.584 0.168 0.000 1.181 110 A CA 0.801 52.935 52.037 0.162 0.000 0.623 110 A CB -0.671 18.392 19.000 0.104 0.000 0.818 110 A HN 0.192 nan 8.150 nan 0.000 0.443 111 I N 0.016 120.673 120.570 0.144 0.000 2.226 111 I HA -0.239 4.250 4.170 0.532 0.000 0.245 111 I C 2.155 178.344 176.117 0.119 0.000 1.100 111 I CA 0.894 62.265 61.300 0.118 0.000 1.374 111 I CB -0.227 37.848 38.000 0.125 0.000 1.057 111 I HN 0.265 nan 8.210 nan 0.000 0.413 112 I N 0.221 120.905 120.570 0.190 0.000 2.226 112 I HA -0.311 4.178 4.170 0.532 0.000 0.245 112 I C 2.607 178.898 176.117 0.291 0.000 1.100 112 I CA 1.860 63.322 61.300 0.270 0.000 1.374 112 I CB -1.529 36.662 38.000 0.318 0.000 1.057 112 I HN 0.356 nan 8.210 nan 0.000 0.413 113 H N 1.079 120.264 119.070 0.191 0.000 2.321 113 H HA -0.104 4.770 4.556 0.531 0.000 0.300 113 H C 2.179 177.578 175.328 0.118 0.000 1.087 113 H CA 1.995 58.148 56.048 0.176 0.000 1.319 113 H CB -0.095 29.732 29.762 0.108 0.000 1.379 113 H HN 0.009 nan 8.280 nan 0.000 0.501 114 V N 0.682 120.632 119.914 0.061 0.000 2.407 114 V HA -0.246 4.193 4.120 0.532 0.000 0.248 114 V C 2.685 178.713 176.094 -0.109 0.000 1.055 114 V CA 1.776 64.045 62.300 -0.052 0.000 1.049 114 V CB -0.633 31.192 31.823 0.003 0.000 0.662 114 V HN 0.414 nan 8.190 nan 0.000 0.455 115 L N -1.065 120.088 121.223 -0.118 0.000 2.017 115 L HA -0.187 4.472 4.340 0.532 0.000 0.208 115 L C 2.694 179.465 176.870 -0.165 0.000 1.073 115 L CA 1.578 56.261 54.840 -0.262 0.000 0.745 115 L CB -0.800 40.709 42.059 -0.917 0.000 0.894 115 L HN 0.400 nan 8.230 nan 0.000 0.432 116 H N -1.443 117.633 119.070 0.011 0.000 2.353 116 H HA -0.145 4.729 4.556 0.531 0.000 0.300 116 H C 2.593 177.870 175.328 -0.085 0.000 1.090 116 H CA 1.744 57.841 56.048 0.081 0.000 1.327 116 H CB -0.069 29.752 29.762 0.098 0.000 1.383 116 H HN 0.256 nan 8.280 nan 0.000 0.508 117 S N 0.273 115.896 115.700 -0.128 0.000 2.383 117 S HA -0.083 4.706 4.470 0.532 0.000 0.227 117 S C 1.899 176.377 174.600 -0.203 0.000 1.026 117 S CA 1.035 59.112 58.200 -0.205 0.000 0.981 117 S CB 0.138 63.148 63.200 -0.317 0.000 0.818 117 S HN 0.355 nan 8.310 nan 0.000 0.472 118 K N -0.499 119.719 120.400 -0.303 0.000 2.361 118 K HA 0.092 4.731 4.320 0.532 0.000 0.196 118 K C 0.064 176.228 176.600 -0.726 0.000 1.039 118 K CA 0.558 56.510 56.287 -0.558 0.000 1.001 118 K CB 0.120 32.147 32.500 -0.788 0.000 0.795 118 K HN 0.479 nan 8.250 nan 0.000 0.495 119 H N 0.420 119.459 119.070 -0.052 0.000 2.616 119 H HA 0.183 5.058 4.556 0.531 0.000 0.229 119 H C -2.655 172.707 175.328 0.056 0.000 1.418 119 H CA -2.050 53.991 56.048 -0.011 0.000 1.248 119 H CB 0.318 30.058 29.762 -0.037 0.000 1.822 119 H HN 0.044 nan 8.280 nan 0.000 0.522 120 P HA 0.039 nan 4.420 nan 0.000 0.267 120 P C 1.215 178.596 177.300 0.134 0.000 1.209 120 P CA 1.191 64.368 63.100 0.130 0.000 0.763 120 P CB 0.973 32.703 31.700 0.050 0.000 0.816 121 G N 3.063 111.965 108.800 0.170 0.000 2.179 121 G HA2 -0.254 4.024 3.960 0.532 0.000 0.260 121 G HA3 -0.254 4.024 3.960 0.532 0.000 0.260 121 G C 0.524 175.503 174.900 0.132 0.000 0.977 121 G CA 0.467 45.642 45.100 0.125 0.000 0.641 121 G HN 0.567 nan 8.290 nan 0.000 0.533 122 D N -1.179 119.327 120.400 0.177 0.000 2.479 122 D HA 0.342 5.301 4.640 0.532 0.000 0.218 122 D C -0.250 176.174 176.300 0.206 0.000 1.177 122 D CA -0.507 53.583 54.000 0.150 0.000 0.830 122 D CB -0.014 40.862 40.800 0.127 0.000 1.014 122 D HN 0.127 nan 8.370 nan 0.000 0.503 123 F N 0.970 120.938 119.950 0.030 0.000 2.453 123 F HA 0.609 5.454 4.527 0.530 0.000 0.358 123 F C 0.473 176.288 175.800 0.025 0.000 1.129 123 F CA -1.215 56.753 58.000 -0.054 0.000 1.200 123 F CB 0.371 39.218 39.000 -0.256 0.000 1.431 123 F HN -0.114 nan 8.300 nan 0.000 0.503 124 G N 1.947 110.741 108.800 -0.009 0.000 2.667 124 G HA2 0.376 4.655 3.960 0.532 0.000 0.250 124 G HA3 0.376 4.655 3.960 0.532 0.000 0.250 124 G C 0.867 175.654 174.900 -0.189 0.000 1.212 124 G CA -0.049 45.013 45.100 -0.063 0.000 0.874 124 G HN 0.811 nan 8.290 nan 0.000 0.561 125 A N 0.317 123.070 122.820 -0.112 0.000 1.908 125 A HA -0.117 4.522 4.320 0.532 0.000 0.218 125 A C 2.081 179.584 177.584 -0.134 0.000 1.181 125 A CA 2.359 54.323 52.037 -0.122 0.000 0.627 125 A CB -0.538 18.422 19.000 -0.067 0.000 0.818 125 A HN 0.712 nan 8.150 nan 0.000 0.445 126 D N 0.524 120.867 120.400 -0.096 0.000 2.117 126 D HA -0.039 4.920 4.640 0.532 0.000 0.197 126 D C 1.855 178.100 176.300 -0.093 0.000 0.987 126 D CA 1.594 55.548 54.000 -0.076 0.000 0.829 126 D CB -0.926 39.848 40.800 -0.043 0.000 0.961 126 D HN 0.393 nan 8.370 nan 0.000 0.460 127 A N 0.482 123.238 122.820 -0.108 0.000 1.883 127 A HA -0.274 4.365 4.320 0.532 0.000 0.217 127 A C 2.304 179.779 177.584 -0.181 0.000 1.186 127 A CA 2.112 54.110 52.037 -0.064 0.000 0.624 127 A CB -1.013 18.017 19.000 0.051 0.000 0.822 127 A HN 0.376 nan 8.150 nan 0.000 0.444 128 Q N -0.661 118.800 119.800 -0.564 0.000 2.084 128 Q HA -0.111 4.548 4.340 0.532 0.000 0.202 128 Q C 2.069 177.976 176.000 -0.155 0.000 0.978 128 Q CA 1.635 57.114 55.803 -0.539 0.000 0.844 128 Q CB -0.551 27.836 28.738 -0.586 0.000 0.898 128 Q HN 0.585 nan 8.270 nan 0.000 0.426 129 G N 0.403 109.123 108.800 -0.134 0.000 2.446 129 G HA2 -0.298 3.981 3.960 0.532 0.000 0.217 129 G HA3 -0.298 3.981 3.960 0.532 0.000 0.217 129 G C 1.436 176.292 174.900 -0.073 0.000 1.168 129 G CA 1.061 46.113 45.100 -0.080 0.000 0.771 129 G HN 0.512 nan 8.290 nan 0.000 0.551 130 A N 0.069 122.844 122.820 -0.075 0.000 1.873 130 A HA 0.084 4.723 4.320 0.532 0.000 0.215 130 A C 2.333 179.869 177.584 -0.080 0.000 1.186 130 A CA 2.212 54.186 52.037 -0.105 0.000 0.616 130 A CB -0.375 18.575 19.000 -0.085 0.000 0.823 130 A HN 0.388 nan 8.150 nan 0.000 0.442 131 M N 0.092 119.710 119.600 0.030 0.000 2.159 131 M HA -0.086 4.713 4.480 0.532 0.000 0.263 131 M C 1.920 178.261 176.300 0.069 0.000 1.063 131 M CA 2.365 57.724 55.300 0.099 0.000 1.110 131 M CB -0.972 31.792 32.600 0.273 0.000 1.374 131 M HN 0.348 nan 8.290 nan 0.000 0.411 132 T N 0.392 114.980 114.554 0.057 0.000 2.777 132 T HA -0.129 4.540 4.350 0.532 0.000 0.266 132 T C 1.824 176.529 174.700 0.009 0.000 1.040 132 T CA 1.555 63.686 62.100 0.051 0.000 1.141 132 T CB -0.163 68.729 68.868 0.040 0.000 0.868 132 T HN 0.429 nan 8.240 nan 0.000 0.444 133 K N 0.981 121.352 120.400 -0.049 0.000 2.063 133 K HA -0.043 4.596 4.320 0.532 0.000 0.208 133 K C 2.620 179.157 176.600 -0.104 0.000 1.048 133 K CA 1.271 57.502 56.287 -0.093 0.000 0.928 133 K CB -0.284 32.113 32.500 -0.172 0.000 0.713 133 K HN 0.290 nan 8.250 nan 0.000 0.442 134 A N 1.185 123.920 122.820 -0.142 0.000 1.930 134 A HA -0.114 4.525 4.320 0.532 0.000 0.217 134 A C 2.074 179.709 177.584 0.087 0.000 1.175 134 A CA 1.188 53.177 52.037 -0.079 0.000 0.627 134 A CB -0.493 18.461 19.000 -0.075 0.000 0.815 134 A HN 0.163 nan 8.150 nan 0.000 0.443 135 L N -0.932 120.336 121.223 0.074 0.000 2.156 135 L HA -0.143 4.516 4.340 0.532 0.000 0.208 135 L C 2.510 179.492 176.870 0.186 0.000 1.095 135 L CA 1.268 56.189 54.840 0.135 0.000 0.770 135 L CB -0.483 41.641 42.059 0.109 0.000 0.914 135 L HN 0.457 nan 8.230 nan 0.000 0.439 136 E N 0.007 120.271 120.200 0.106 0.000 2.072 136 E HA -0.242 4.427 4.350 0.532 0.000 0.191 136 E C 2.067 178.717 176.600 0.083 0.000 0.985 136 E CA 0.905 57.351 56.400 0.076 0.000 0.801 136 E CB -0.087 29.634 29.700 0.035 0.000 0.750 136 E HN 0.222 nan 8.360 nan 0.000 0.452 137 L N 0.706 121.995 121.223 0.111 0.000 2.017 137 L HA -0.167 4.492 4.340 0.532 0.000 0.208 137 L C 2.078 179.070 176.870 0.203 0.000 1.073 137 L CA 1.588 56.521 54.840 0.155 0.000 0.745 137 L CB -0.657 41.527 42.059 0.208 0.000 0.894 137 L HN 0.095 nan 8.230 nan 0.000 0.432 138 F N 0.577 120.567 119.950 0.066 0.000 2.065 138 F HA -0.282 4.586 4.527 0.569 0.000 0.298 138 F C 2.775 178.527 175.800 -0.080 0.000 1.112 138 F CA 2.311 60.282 58.000 -0.050 0.000 1.212 138 F CB -0.470 38.496 39.000 -0.056 0.000 0.975 138 F HN 0.075 nan 8.300 nan 0.000 0.476 139 R N 0.124 120.566 120.500 -0.097 0.000 2.096 139 R HA -0.220 4.439 4.340 0.532 0.000 0.235 139 R C 2.167 178.329 176.300 -0.230 0.000 1.127 139 R CA 1.801 57.752 56.100 -0.248 0.000 0.968 139 R CB -0.586 29.682 30.300 -0.053 0.000 0.861 139 R HN 0.430 nan 8.270 nan 0.000 0.440 140 N N 0.149 118.785 118.700 -0.107 0.000 2.188 140 N HA -0.135 4.924 4.740 0.532 0.000 0.184 140 N C 1.013 176.471 175.510 -0.085 0.000 1.018 140 N CA 1.679 54.683 53.050 -0.077 0.000 0.858 140 N CB 0.001 38.477 38.487 -0.018 0.000 0.989 140 N HN 0.173 nan 8.380 nan 0.000 0.426 141 D N -0.069 120.285 120.400 -0.077 0.000 2.149 141 D HA -0.026 4.933 4.640 0.532 0.000 0.201 141 D C 1.912 178.126 176.300 -0.143 0.000 0.972 141 D CA 0.581 54.550 54.000 -0.051 0.000 0.835 141 D CB -0.120 40.725 40.800 0.075 0.000 0.966 141 D HN 0.376 nan 8.370 nan 0.000 0.476 142 I N 1.115 121.498 120.570 -0.312 0.000 2.226 142 I HA -0.265 4.224 4.170 0.532 0.000 0.245 142 I C 2.407 178.360 176.117 -0.273 0.000 1.100 142 I CA 1.008 62.094 61.300 -0.357 0.000 1.374 142 I CB -0.181 37.434 38.000 -0.642 0.000 1.057 142 I HN -0.070 nan 8.210 nan 0.000 0.413 143 A N 0.718 123.364 122.820 -0.290 0.000 1.940 143 A HA -0.188 4.451 4.320 0.532 0.000 0.219 143 A C 2.540 180.111 177.584 -0.022 0.000 1.176 143 A CA 1.859 53.781 52.037 -0.191 0.000 0.631 143 A CB -0.783 18.122 19.000 -0.158 0.000 0.814 143 A HN 0.447 nan 8.150 nan 0.000 0.446 144 A N -0.109 122.696 122.820 -0.026 0.000 1.902 144 A HA -0.156 4.483 4.320 0.532 0.000 0.217 144 A C 2.062 179.679 177.584 0.054 0.000 1.181 144 A CA 1.793 53.839 52.037 0.015 0.000 0.623 144 A CB -0.332 18.672 19.000 0.005 0.000 0.818 144 A HN 0.383 nan 8.150 nan 0.000 0.443 145 K N -1.111 119.329 120.400 0.066 0.000 2.148 145 K HA -0.106 4.533 4.320 0.532 0.000 0.204 145 K C 1.763 178.474 176.600 0.185 0.000 1.050 145 K CA 1.163 57.511 56.287 0.101 0.000 0.942 145 K CB -0.649 31.904 32.500 0.088 0.000 0.724 145 K HN 0.593 nan 8.250 nan 0.000 0.446 146 Y N 1.902 122.204 120.300 0.002 0.000 2.181 146 Y HA -0.155 4.432 4.550 0.062 0.000 0.288 146 Y C 2.548 178.488 175.900 0.068 0.000 1.146 146 Y CA 1.118 59.258 58.100 0.067 0.000 1.164 146 Y CB -0.360 38.163 38.460 0.104 0.000 0.982 146 Y HN 0.069 nan 8.280 nan 0.000 0.515 147 K N 0.628 121.143 120.400 0.192 0.000 2.057 147 K HA -0.243 4.396 4.320 0.532 0.000 0.207 147 K C 2.142 178.782 176.600 0.067 0.000 1.049 147 K CA 1.646 57.994 56.287 0.102 0.000 0.931 147 K CB -0.201 32.337 32.500 0.063 0.000 0.714 147 K HN 0.419 nan 8.250 nan 0.000 0.440 148 E N 0.739 120.975 120.200 0.060 0.000 2.097 148 E HA -0.211 4.458 4.350 0.532 0.000 0.196 148 E C 1.776 178.391 176.600 0.024 0.000 1.000 148 E CA 1.301 57.722 56.400 0.035 0.000 0.804 148 E CB -0.084 29.634 29.700 0.030 0.000 0.740 148 E HN 0.389 nan 8.360 nan 0.000 0.454 149 L N -0.382 120.856 121.223 0.026 0.000 2.554 149 L HA 0.145 4.804 4.340 0.532 0.000 0.226 149 L C 1.418 178.306 176.870 0.030 0.000 1.137 149 L CA 0.396 55.236 54.840 -0.001 0.000 0.863 149 L CB -0.024 41.996 42.059 -0.065 0.000 0.985 149 L HN 0.433 nan 8.230 nan 0.000 0.451 150 G N 0.227 109.059 108.800 0.053 0.000 2.198 150 G HA2 -0.334 3.945 3.960 0.532 0.000 0.257 150 G HA3 -0.334 3.945 3.960 0.532 0.000 0.257 150 G C -0.083 174.863 174.900 0.078 0.000 1.042 150 G CA 0.148 45.277 45.100 0.048 0.000 0.791 150 G HN 0.248 nan 8.290 nan 0.000 0.502 151 F N 0.000 119.902 119.950 -0.079 0.000 2.286 151 F HA 0.000 4.774 4.527 0.412 0.000 0.279 151 F CA 0.000 57.926 58.000 -0.124 0.000 1.383 151 F CB 0.000 38.791 39.000 -0.348 0.000 1.145 151 F HN 0.000 nan 8.300 nan 0.000 0.574