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 1shr_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.096 176.094 0.003 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 1 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 2 L N 3.750 124.982 121.223 0.015 0.000 2.331 2 L HA 0.612 4.935 4.340 -0.028 0.000 0.278 2 L C 0.987 177.865 176.870 0.013 0.000 1.106 2 L CA 0.071 54.926 54.840 0.026 0.000 0.824 2 L CB 1.608 43.698 42.059 0.052 0.000 1.142 2 L HN 0.895 nan 8.230 nan 0.000 0.443 3 S N 2.392 118.097 115.700 0.009 0.000 2.645 3 S HA 0.376 4.829 4.470 -0.028 0.000 0.266 3 S C -1.938 172.662 174.600 0.001 0.000 1.258 3 S CA -1.187 57.014 58.200 0.002 0.000 0.990 3 S CB 1.310 64.509 63.200 -0.001 0.000 0.967 3 S HN 0.378 nan 8.310 nan 0.000 0.556 4 P HA -0.029 nan 4.420 nan 0.000 0.215 4 P C 1.558 178.854 177.300 -0.007 0.000 1.153 4 P CA 1.939 65.037 63.100 -0.004 0.000 0.853 4 P CB -0.248 31.449 31.700 -0.005 0.000 0.788 5 A N -0.257 122.560 122.820 -0.006 0.000 1.933 5 A HA -0.216 4.087 4.320 -0.028 0.000 0.218 5 A C 2.015 179.593 177.584 -0.009 0.000 1.175 5 A CA 1.924 53.956 52.037 -0.008 0.000 0.628 5 A CB -1.363 17.632 19.000 -0.009 0.000 0.814 5 A HN 0.093 nan 8.150 nan 0.000 0.444 6 D N 0.000 120.398 120.400 -0.004 0.000 2.123 6 D HA -0.140 4.483 4.640 -0.028 0.000 0.196 6 D C 1.927 178.219 176.300 -0.015 0.000 0.992 6 D CA 1.484 55.485 54.000 0.000 0.000 0.833 6 D CB -0.253 40.559 40.800 0.019 0.000 0.954 6 D HN 0.518 nan 8.370 nan 0.000 0.455 7 K N 0.053 120.444 120.400 -0.015 0.000 2.057 7 K HA -0.072 4.231 4.320 -0.028 0.000 0.207 7 K C 2.210 178.781 176.600 -0.047 0.000 1.049 7 K CA 1.236 57.501 56.287 -0.036 0.000 0.931 7 K CB -0.217 32.271 32.500 -0.019 0.000 0.714 7 K HN 0.045 nan 8.250 nan 0.000 0.440 8 T N 1.481 116.018 114.554 -0.028 0.000 2.746 8 T HA -0.089 4.244 4.350 -0.028 0.000 0.267 8 T C 1.581 176.269 174.700 -0.020 0.000 1.039 8 T CA 1.288 63.375 62.100 -0.022 0.000 1.142 8 T CB -0.248 68.612 68.868 -0.013 0.000 0.866 8 T HN 0.188 nan 8.240 nan 0.000 0.444 9 N N 0.967 119.655 118.700 -0.020 0.000 2.120 9 N HA -0.060 4.663 4.740 -0.028 0.000 0.188 9 N C 1.976 177.477 175.510 -0.015 0.000 1.024 9 N CA 0.760 53.803 53.050 -0.012 0.000 0.852 9 N CB -0.771 37.709 38.487 -0.012 0.000 1.003 9 N HN 0.206 nan 8.380 nan 0.000 0.424 10 V N 1.541 121.417 119.914 -0.064 0.000 2.358 10 V HA -0.186 3.917 4.120 -0.028 0.000 0.246 10 V C 2.170 178.208 176.094 -0.094 0.000 1.047 10 V CA 1.496 63.709 62.300 -0.146 0.000 1.035 10 V CB -0.351 31.241 31.823 -0.385 0.000 0.658 10 V HN 0.301 nan 8.190 nan 0.000 0.452 11 K N 0.184 120.536 120.400 -0.080 0.000 2.057 11 K HA -0.093 4.210 4.320 -0.028 0.000 0.206 11 K C 2.317 178.944 176.600 0.045 0.000 1.050 11 K CA 1.421 57.698 56.287 -0.017 0.000 0.935 11 K CB -0.397 32.084 32.500 -0.031 0.000 0.715 11 K HN 0.468 nan 8.250 nan 0.000 0.439 12 A N 1.557 124.395 122.820 0.029 0.000 1.873 12 A HA -0.107 4.196 4.320 -0.028 0.000 0.215 12 A C 2.388 180.014 177.584 0.069 0.000 1.186 12 A CA 1.845 53.905 52.037 0.039 0.000 0.616 12 A CB -0.746 18.268 19.000 0.024 0.000 0.823 12 A HN 0.324 nan 8.150 nan 0.000 0.442 13 A N -1.695 121.179 122.820 0.091 0.000 1.877 13 A HA -0.192 4.111 4.320 -0.028 0.000 0.216 13 A C 2.162 179.864 177.584 0.198 0.000 1.186 13 A CA 1.311 53.431 52.037 0.139 0.000 0.620 13 A CB -0.914 18.182 19.000 0.160 0.000 0.822 13 A HN 0.821 nan 8.150 nan 0.000 0.443 14 W N 0.563 121.856 121.300 -0.012 0.000 2.425 14 W HA -0.092 4.574 4.660 0.010 0.000 0.277 14 W C 2.066 178.594 176.519 0.016 0.000 1.231 14 W CA 1.029 58.377 57.345 0.004 0.000 1.248 14 W CB -0.113 29.313 29.460 -0.057 0.000 1.117 14 W HN 0.430 nan 8.180 nan 0.000 0.568 15 G N 0.698 109.559 108.800 0.101 0.000 2.408 15 G HA2 -0.245 3.698 3.960 -0.028 0.000 0.217 15 G HA3 -0.245 3.698 3.960 -0.028 0.000 0.217 15 G C 1.589 176.470 174.900 -0.031 0.000 1.150 15 G CA 0.584 45.694 45.100 0.017 0.000 0.776 15 G HN 0.077 nan 8.290 nan 0.000 0.542 16 K N 0.418 120.819 120.400 0.001 0.000 2.057 16 K HA 0.002 4.305 4.320 -0.028 0.000 0.206 16 K C 2.557 179.152 176.600 -0.009 0.000 1.050 16 K CA 0.744 57.038 56.287 0.013 0.000 0.935 16 K CB -0.728 31.802 32.500 0.049 0.000 0.715 16 K HN 0.255 nan 8.250 nan 0.000 0.439 17 V N 1.002 120.865 119.914 -0.086 0.000 2.392 17 V HA -0.214 3.889 4.120 -0.028 0.000 0.249 17 V C 1.847 177.794 176.094 -0.244 0.000 1.059 17 V CA 1.724 63.934 62.300 -0.151 0.000 1.051 17 V CB -1.339 30.157 31.823 -0.547 0.000 0.658 17 V HN 0.624 nan 8.190 nan 0.000 0.455 18 G N 0.278 108.900 108.800 -0.297 0.000 2.652 18 G HA2 -0.366 3.577 3.960 -0.028 0.000 0.318 18 G HA3 -0.366 3.577 3.960 -0.028 0.000 0.318 18 G C 1.062 175.756 174.900 -0.344 0.000 1.295 18 G CA 0.790 45.730 45.100 -0.266 0.000 0.999 18 G HN 1.199 nan 8.290 nan 0.000 0.548 19 A N -1.013 121.581 122.820 -0.377 0.000 2.239 19 A HA 0.190 4.493 4.320 -0.028 0.000 0.209 19 A C 1.664 178.930 177.584 -0.530 0.000 1.171 19 A CA 1.812 53.604 52.037 -0.408 0.000 0.768 19 A CB -0.444 18.325 19.000 -0.384 0.000 0.790 19 A HN 0.680 nan 8.150 nan 0.000 0.478 20 H N -1.015 117.790 119.070 -0.442 0.000 2.539 20 H HA 0.294 4.833 4.556 -0.029 0.000 0.269 20 H C 2.217 176.958 175.328 -0.980 0.000 0.980 20 H CA 0.543 56.151 56.048 -0.733 0.000 1.152 20 H CB -0.146 29.066 29.762 -0.917 0.000 1.407 20 H HN 0.544 nan 8.280 nan 0.000 0.564 21 A N 0.990 123.470 122.820 -0.567 0.000 1.892 21 A HA -0.165 4.138 4.320 -0.028 0.000 0.218 21 A C 2.784 180.249 177.584 -0.199 0.000 1.188 21 A CA 1.807 53.590 52.037 -0.424 0.000 0.631 21 A CB -1.183 17.627 19.000 -0.316 0.000 0.822 21 A HN 0.452 nan 8.150 nan 0.000 0.447 22 G N -0.723 107.980 108.800 -0.162 0.000 2.476 22 G HA2 -0.313 3.630 3.960 -0.028 0.000 0.218 22 G HA3 -0.313 3.630 3.960 -0.028 0.000 0.218 22 G C 1.508 176.364 174.900 -0.074 0.000 1.164 22 G CA 1.220 46.278 45.100 -0.070 0.000 0.768 22 G HN 0.696 nan 8.290 nan 0.000 0.560 23 E N -0.619 119.475 120.200 -0.177 0.000 2.077 23 E HA -0.170 4.163 4.350 -0.028 0.000 0.193 23 E C 2.224 178.817 176.600 -0.012 0.000 0.989 23 E CA 0.917 57.241 56.400 -0.127 0.000 0.800 23 E CB -0.183 29.387 29.700 -0.217 0.000 0.746 23 E HN 0.517 nan 8.360 nan 0.000 0.452 24 Y N -0.001 120.227 120.300 -0.121 0.000 2.293 24 Y HA -0.001 4.530 4.550 -0.032 0.000 0.291 24 Y C 2.455 178.350 175.900 -0.008 0.000 1.137 24 Y CA 0.970 59.003 58.100 -0.111 0.000 1.202 24 Y CB -1.250 37.128 38.460 -0.136 0.000 0.990 24 Y HN 0.152 nan 8.280 nan 0.000 0.537 25 G N -0.351 108.551 108.800 0.169 0.000 2.418 25 G HA2 -0.174 3.769 3.960 -0.028 0.000 0.217 25 G HA3 -0.174 3.769 3.960 -0.028 0.000 0.217 25 G C 1.969 176.925 174.900 0.093 0.000 1.158 25 G CA 1.113 46.297 45.100 0.139 0.000 0.771 25 G HN 0.458 nan 8.290 nan 0.000 0.545 26 A N 0.687 123.560 122.820 0.088 0.000 1.902 26 A HA -0.023 4.280 4.320 -0.028 0.000 0.217 26 A C 2.150 179.786 177.584 0.087 0.000 1.181 26 A CA 2.018 54.110 52.037 0.092 0.000 0.623 26 A CB -0.480 18.571 19.000 0.084 0.000 0.818 26 A HN 0.470 nan 8.150 nan 0.000 0.443 27 E N -0.173 120.086 120.200 0.097 0.000 2.110 27 E HA -0.110 4.223 4.350 -0.028 0.000 0.193 27 E C 2.131 178.757 176.600 0.042 0.000 0.988 27 E CA 0.976 57.435 56.400 0.098 0.000 0.804 27 E CB -0.258 29.527 29.700 0.141 0.000 0.745 27 E HN 0.536 nan 8.360 nan 0.000 0.458 28 A N 1.060 123.897 122.820 0.029 0.000 1.883 28 A HA -0.189 4.113 4.320 -0.028 0.000 0.217 28 A C 2.195 179.716 177.584 -0.106 0.000 1.186 28 A CA 1.351 53.373 52.037 -0.025 0.000 0.624 28 A CB -0.758 18.244 19.000 0.004 0.000 0.822 28 A HN 0.315 nan 8.150 nan 0.000 0.444 29 L N -0.956 120.181 121.223 -0.142 0.000 2.017 29 L HA -0.221 4.102 4.340 -0.028 0.000 0.208 29 L C 2.709 179.333 176.870 -0.410 0.000 1.073 29 L CA 1.909 56.505 54.840 -0.407 0.000 0.745 29 L CB -0.521 41.381 42.059 -0.262 0.000 0.894 29 L HN 0.606 nan 8.230 nan 0.000 0.432 30 E N 0.365 120.538 120.200 -0.045 0.000 2.058 30 E HA -0.254 4.079 4.350 -0.028 0.000 0.194 30 E C 2.364 178.990 176.600 0.044 0.000 0.997 30 E CA 1.288 57.761 56.400 0.122 0.000 0.801 30 E CB 0.081 29.885 29.700 0.172 0.000 0.746 30 E HN 0.363 nan 8.360 nan 0.000 0.450 31 R N -0.096 120.392 120.500 -0.020 0.000 2.096 31 R HA -0.105 4.218 4.340 -0.028 0.000 0.235 31 R C 2.524 178.794 176.300 -0.051 0.000 1.127 31 R CA 1.570 57.643 56.100 -0.045 0.000 0.968 31 R CB -0.292 29.974 30.300 -0.056 0.000 0.861 31 R HN 0.352 nan 8.270 nan 0.000 0.440 32 M N 0.027 119.579 119.600 -0.080 0.000 2.099 32 M HA -0.135 4.328 4.480 -0.028 0.000 0.262 32 M C 1.298 177.631 176.300 0.054 0.000 1.067 32 M CA 1.754 57.062 55.300 0.013 0.000 1.124 32 M CB -0.010 32.488 32.600 -0.170 0.000 1.353 32 M HN 0.004 nan 8.290 nan 0.000 0.410 33 F N 0.370 120.350 119.950 0.048 0.000 2.216 33 F HA -0.180 4.331 4.527 -0.026 0.000 0.300 33 F C 2.096 177.897 175.800 0.002 0.000 1.085 33 F CA 1.010 59.027 58.000 0.028 0.000 1.326 33 F CB -1.079 37.910 39.000 -0.018 0.000 1.027 33 F HN 0.210 nan 8.300 nan 0.000 0.497 34 L N -1.092 120.210 121.223 0.130 0.000 2.127 34 L HA -0.023 4.300 4.340 -0.028 0.000 0.203 34 L C 2.317 179.122 176.870 -0.109 0.000 1.080 34 L CA 1.525 56.370 54.840 0.010 0.000 0.768 34 L CB -0.858 41.182 42.059 -0.032 0.000 0.924 34 L HN -0.091 nan 8.230 nan 0.000 0.444 35 S N -0.943 114.600 115.700 -0.262 0.000 2.414 35 S HA 0.083 4.536 4.470 -0.028 0.000 0.227 35 S C 0.149 174.262 174.600 -0.812 0.000 1.022 35 S CA 0.633 58.449 58.200 -0.641 0.000 0.958 35 S CB -0.148 62.437 63.200 -1.026 0.000 0.797 35 S HN 0.309 nan 8.310 nan 0.000 0.493 36 F N 0.469 120.462 119.950 0.072 0.000 2.531 36 F HA 0.407 4.918 4.527 -0.026 0.000 0.333 36 F C -2.299 173.574 175.800 0.122 0.000 1.292 36 F CA -2.559 55.491 58.000 0.083 0.000 1.184 36 F CB 0.707 39.751 39.000 0.074 0.000 1.426 36 F HN -0.061 nan 8.300 nan 0.000 0.559 37 P HA -0.234 nan 4.420 nan 0.000 0.218 37 P C 1.839 179.255 177.300 0.193 0.000 1.150 37 P CA 2.146 65.348 63.100 0.170 0.000 0.841 37 P CB -0.049 31.707 31.700 0.094 0.000 0.784 38 T N -4.158 110.518 114.554 0.203 0.000 2.881 38 T HA -0.163 4.170 4.350 -0.028 0.000 0.270 38 T C 1.682 176.538 174.700 0.259 0.000 1.068 38 T CA 1.848 64.057 62.100 0.182 0.000 1.131 38 T CB -1.793 67.172 68.868 0.161 0.000 0.871 38 T HN 0.243 nan 8.240 nan 0.000 0.479 39 T N 0.163 114.927 114.554 0.351 0.000 2.962 39 T HA 0.020 4.353 4.350 -0.028 0.000 0.270 39 T C 1.784 176.846 174.700 0.603 0.000 1.088 39 T CA 0.716 63.105 62.100 0.482 0.000 1.127 39 T CB -0.475 68.624 68.868 0.385 0.000 0.883 39 T HN 0.468 nan 8.240 nan 0.000 0.493 40 K N 1.333 121.984 120.400 0.417 0.000 2.283 40 K HA -0.055 4.248 4.320 -0.028 0.000 0.202 40 K C 2.583 179.276 176.600 0.155 0.000 1.048 40 K CA 1.557 57.951 56.287 0.178 0.000 0.948 40 K CB -0.472 32.012 32.500 -0.028 0.000 0.742 40 K HN 0.681 nan 8.250 nan 0.000 0.458 41 T N -1.898 112.730 114.554 0.124 0.000 3.051 41 T HA -0.139 4.194 4.350 -0.028 0.000 0.269 41 T C 1.471 176.091 174.700 -0.134 0.000 1.127 41 T CA 0.816 62.891 62.100 -0.041 0.000 1.107 41 T CB -0.287 68.511 68.868 -0.118 0.000 0.898 41 T HN 0.176 nan 8.240 nan 0.000 0.517 42 Y N 0.171 120.491 120.300 0.033 0.000 2.523 42 Y HA 0.377 4.913 4.550 -0.023 0.000 0.279 42 Y C 0.398 175.986 175.900 -0.520 0.000 1.139 42 Y CA -0.442 57.539 58.100 -0.198 0.000 1.296 42 Y CB 0.219 38.557 38.460 -0.202 0.000 1.045 42 Y HN 0.254 nan 8.280 nan 0.000 0.538 43 F N -0.775 119.105 119.950 -0.117 0.000 2.597 43 F HA 0.364 4.872 4.527 -0.032 0.000 0.336 43 F C -1.964 173.718 175.800 -0.196 0.000 1.432 43 F CA -2.726 55.077 58.000 -0.329 0.000 1.120 43 F CB 0.416 39.007 39.000 -0.682 0.000 1.253 43 F HN -0.101 nan 8.300 nan 0.000 0.546 44 P HA -0.175 nan 4.420 nan 0.000 0.216 44 P C 1.112 178.256 177.300 -0.261 0.000 1.150 44 P CA 1.667 64.621 63.100 -0.243 0.000 0.837 44 P CB 0.083 31.519 31.700 -0.440 0.000 0.786 45 H N -3.098 116.072 119.070 0.166 0.000 2.529 45 H HA 0.227 4.766 4.556 -0.029 0.000 0.277 45 H C 0.330 175.813 175.328 0.258 0.000 1.004 45 H CA -0.276 55.876 56.048 0.174 0.000 1.167 45 H CB -0.315 29.529 29.762 0.138 0.000 1.445 45 H HN 0.145 nan 8.280 nan 0.000 0.554 46 F N 1.498 121.499 119.950 0.084 0.000 2.377 46 F HA 0.135 4.645 4.527 -0.029 0.000 0.328 46 F C 0.861 176.651 175.800 -0.016 0.000 1.094 46 F CA -1.194 56.836 58.000 0.048 0.000 1.093 46 F CB 0.940 39.964 39.000 0.039 0.000 1.214 46 F HN -0.062 nan 8.300 nan 0.000 0.518 47 D N 3.018 123.468 120.400 0.084 0.000 2.380 47 D HA 0.179 4.801 4.640 -0.028 0.000 0.230 47 D C 0.146 176.468 176.300 0.037 0.000 1.154 47 D CA 0.108 54.126 54.000 0.031 0.000 0.859 47 D CB 0.327 41.121 40.800 -0.010 0.000 1.045 47 D HN 0.485 nan 8.370 nan 0.000 0.495 48 L N 2.601 123.812 121.223 -0.019 0.000 2.653 48 L HA 0.099 4.422 4.340 -0.028 0.000 0.231 48 L C 1.005 177.856 176.870 -0.032 0.000 1.153 48 L CA -0.337 54.436 54.840 -0.111 0.000 0.933 48 L CB -0.351 41.490 42.059 -0.362 0.000 1.175 48 L HN 0.313 nan 8.230 nan 0.000 0.473 49 S N -1.334 114.371 115.700 0.009 0.000 2.563 49 S HA -0.064 4.389 4.470 -0.028 0.000 0.284 49 S C 0.170 174.829 174.600 0.098 0.000 1.331 49 S CA -0.431 57.798 58.200 0.048 0.000 1.047 49 S CB 0.325 63.545 63.200 0.033 0.000 0.859 49 S HN 0.340 nan 8.310 nan 0.000 0.514 50 H N 1.712 120.798 119.070 0.026 0.000 3.107 50 H HA 0.354 4.893 4.556 -0.029 0.000 0.301 50 H C 1.555 176.905 175.328 0.037 0.000 0.981 50 H CA 1.265 57.337 56.048 0.040 0.000 1.443 50 H CB -0.447 29.334 29.762 0.031 0.000 1.479 50 H HN 1.247 nan 8.280 nan 0.000 0.564 51 G N 3.190 111.837 108.800 -0.255 0.000 2.157 51 G HA2 -0.302 3.641 3.960 -0.028 0.000 0.248 51 G HA3 -0.302 3.641 3.960 -0.028 0.000 0.248 51 G C 0.475 175.324 174.900 -0.084 0.000 0.979 51 G CA 0.397 45.344 45.100 -0.256 0.000 0.650 51 G HN 0.978 nan 8.290 nan 0.000 0.529 52 S N 0.232 115.921 115.700 -0.019 0.000 2.558 52 S HA 0.501 4.954 4.470 -0.028 0.000 0.293 52 S C 1.905 176.513 174.600 0.013 0.000 1.292 52 S CA 0.733 58.936 58.200 0.005 0.000 1.063 52 S CB 1.008 64.227 63.200 0.032 0.000 0.831 52 S HN 1.716 nan 8.310 nan 0.000 0.499 53 A N 4.008 126.826 122.820 -0.003 0.000 1.969 53 A HA -0.090 4.213 4.320 -0.028 0.000 0.218 53 A C 2.162 179.753 177.584 0.012 0.000 1.169 53 A CA 1.630 53.668 52.037 0.001 0.000 0.635 53 A CB -0.825 18.167 19.000 -0.013 0.000 0.810 53 A HN 0.982 nan 8.150 nan 0.000 0.445 54 Q N -0.298 119.492 119.800 -0.015 0.000 2.079 54 Q HA -0.114 4.209 4.340 -0.028 0.000 0.200 54 Q C 1.837 177.900 176.000 0.105 0.000 0.974 54 Q CA 1.859 57.627 55.803 -0.059 0.000 0.840 54 Q CB -0.166 28.425 28.738 -0.246 0.000 0.898 54 Q HN 0.391 nan 8.270 nan 0.000 0.430 55 V N 1.087 121.100 119.914 0.166 0.000 2.379 55 V HA -0.229 3.874 4.120 -0.028 0.000 0.245 55 V C 2.345 178.574 176.094 0.225 0.000 1.044 55 V CA 2.015 64.479 62.300 0.273 0.000 1.036 55 V CB -0.559 31.408 31.823 0.240 0.000 0.664 55 V HN 0.381 nan 8.190 nan 0.000 0.453 56 K N 0.389 120.871 120.400 0.136 0.000 2.026 56 K HA -0.159 4.144 4.320 -0.028 0.000 0.208 56 K C 2.142 178.805 176.600 0.104 0.000 1.048 56 K CA 1.799 58.145 56.287 0.097 0.000 0.929 56 K CB -0.609 31.921 32.500 0.050 0.000 0.713 56 K HN 0.475 nan 8.250 nan 0.000 0.439 57 G N -0.503 108.363 108.800 0.110 0.000 2.408 57 G HA2 -0.286 3.657 3.960 -0.028 0.000 0.217 57 G HA3 -0.286 3.657 3.960 -0.028 0.000 0.217 57 G C 1.328 176.323 174.900 0.159 0.000 1.150 57 G CA 1.193 46.356 45.100 0.105 0.000 0.776 57 G HN 0.473 nan 8.290 nan 0.000 0.542 58 H N 0.623 119.793 119.070 0.167 0.000 2.389 58 H HA 0.033 4.573 4.556 -0.027 0.000 0.299 58 H C 2.652 178.092 175.328 0.186 0.000 1.081 58 H CA 1.714 57.909 56.048 0.244 0.000 1.345 58 H CB -0.377 29.643 29.762 0.429 0.000 1.393 58 H HN 0.239 nan 8.280 nan 0.000 0.520 59 G N 0.023 108.919 108.800 0.161 0.000 2.432 59 G HA2 -0.290 3.653 3.960 -0.028 0.000 0.219 59 G HA3 -0.290 3.653 3.960 -0.028 0.000 0.219 59 G C 1.724 176.651 174.900 0.045 0.000 1.135 59 G CA 0.957 46.110 45.100 0.087 0.000 0.767 59 G HN 0.348 nan 8.290 nan 0.000 0.550 60 K N 1.052 121.477 120.400 0.043 0.000 2.097 60 K HA 0.051 4.354 4.320 -0.028 0.000 0.205 60 K C 2.293 178.911 176.600 0.030 0.000 1.050 60 K CA 1.213 57.520 56.287 0.034 0.000 0.938 60 K CB -0.272 32.244 32.500 0.027 0.000 0.718 60 K HN 0.238 nan 8.250 nan 0.000 0.442 61 K N -0.094 120.302 120.400 -0.007 0.000 2.097 61 K HA -0.047 4.256 4.320 -0.028 0.000 0.205 61 K C 1.948 178.539 176.600 -0.015 0.000 1.050 61 K CA 1.297 57.575 56.287 -0.015 0.000 0.938 61 K CB -0.089 32.383 32.500 -0.046 0.000 0.718 61 K HN -0.039 nan 8.250 nan 0.000 0.442 62 V N 1.477 121.351 119.914 -0.067 0.000 2.343 62 V HA -0.249 3.854 4.120 -0.028 0.000 0.247 62 V C 2.385 178.535 176.094 0.093 0.000 1.051 62 V CA 2.039 64.336 62.300 -0.004 0.000 1.036 62 V CB -0.664 31.152 31.823 -0.012 0.000 0.654 62 V HN 0.337 nan 8.190 nan 0.000 0.451 63 A N -0.060 122.844 122.820 0.139 0.000 1.902 63 A HA -0.260 4.043 4.320 -0.028 0.000 0.217 63 A C 1.986 179.738 177.584 0.280 0.000 1.181 63 A CA 2.071 54.275 52.037 0.279 0.000 0.623 63 A CB -0.676 18.458 19.000 0.224 0.000 0.818 63 A HN 0.525 nan 8.150 nan 0.000 0.443 64 D N 0.009 120.512 120.400 0.171 0.000 2.144 64 D HA -0.049 4.574 4.640 -0.028 0.000 0.199 64 D C 2.164 178.551 176.300 0.145 0.000 0.984 64 D CA 1.436 55.529 54.000 0.155 0.000 0.834 64 D CB -0.353 40.507 40.800 0.100 0.000 0.955 64 D HN 0.439 nan 8.370 nan 0.000 0.465 65 A N 0.373 123.262 122.820 0.114 0.000 1.930 65 A HA -0.079 4.224 4.320 -0.028 0.000 0.217 65 A C 2.344 179.977 177.584 0.080 0.000 1.175 65 A CA 0.717 52.808 52.037 0.090 0.000 0.627 65 A CB -0.623 18.419 19.000 0.071 0.000 0.815 65 A HN 0.204 nan 8.150 nan 0.000 0.443 66 L N -0.753 120.515 121.223 0.075 0.000 2.093 66 L HA -0.142 4.181 4.340 -0.028 0.000 0.208 66 L C 2.737 179.557 176.870 -0.085 0.000 1.085 66 L CA 1.698 56.520 54.840 -0.031 0.000 0.755 66 L CB -0.875 41.080 42.059 -0.173 0.000 0.904 66 L HN 0.338 nan 8.230 nan 0.000 0.435 67 T N -0.861 113.767 114.554 0.124 0.000 2.788 67 T HA -0.215 4.118 4.350 -0.028 0.000 0.268 67 T C 1.715 176.499 174.700 0.141 0.000 1.044 67 T CA 1.617 63.854 62.100 0.228 0.000 1.139 67 T CB -0.365 68.750 68.868 0.412 0.000 0.867 67 T HN 0.398 nan 8.240 nan 0.000 0.454 68 N N 0.693 119.488 118.700 0.158 0.000 2.188 68 N HA -0.099 4.624 4.740 -0.028 0.000 0.184 68 N C 2.133 177.798 175.510 0.259 0.000 1.018 68 N CA 1.028 54.206 53.050 0.213 0.000 0.858 68 N CB -0.134 38.451 38.487 0.163 0.000 0.989 68 N HN 0.376 nan 8.380 nan 0.000 0.426 69 A N 0.717 123.643 122.820 0.177 0.000 1.933 69 A HA -0.053 4.250 4.320 -0.028 0.000 0.218 69 A C 2.369 180.097 177.584 0.241 0.000 1.175 69 A CA 1.017 53.182 52.037 0.214 0.000 0.628 69 A CB -0.649 18.457 19.000 0.176 0.000 0.814 69 A HN 0.201 nan 8.150 nan 0.000 0.444 70 V N -0.158 119.808 119.914 0.088 0.000 2.343 70 V HA -0.240 3.863 4.120 -0.028 0.000 0.247 70 V C 3.015 179.079 176.094 -0.050 0.000 1.051 70 V CA 1.902 64.123 62.300 -0.131 0.000 1.036 70 V CB -1.145 30.492 31.823 -0.311 0.000 0.654 70 V HN 0.600 nan 8.190 nan 0.000 0.451 71 A N -0.867 121.940 122.820 -0.021 0.000 2.067 71 A HA -0.175 4.128 4.320 -0.028 0.000 0.219 71 A C 1.471 178.848 177.584 -0.346 0.000 1.158 71 A CA 1.556 53.495 52.037 -0.163 0.000 0.661 71 A CB -0.541 18.352 19.000 -0.178 0.000 0.801 71 A HN 0.766 nan 8.150 nan 0.000 0.452 72 H N -2.177 116.915 119.070 0.036 0.000 2.505 72 H HA 0.298 4.822 4.556 -0.054 0.000 0.260 72 H C 0.987 176.341 175.328 0.044 0.000 1.168 72 H CA 0.047 56.116 56.048 0.035 0.000 0.945 72 H CB 0.463 30.247 29.762 0.036 0.000 1.800 72 H HN 0.110 nan 8.280 nan 0.000 0.586 73 V N 0.241 120.220 119.914 0.109 0.000 2.660 73 V HA -0.223 3.880 4.120 -0.028 0.000 0.257 73 V C 0.958 177.102 176.094 0.084 0.000 1.088 73 V CA 2.101 64.474 62.300 0.121 0.000 1.106 73 V CB 0.017 31.881 31.823 0.068 0.000 0.686 73 V HN 0.570 nan 8.190 nan 0.000 0.481 74 D N -0.675 119.763 120.400 0.063 0.000 2.349 74 D HA 0.099 4.721 4.640 -0.028 0.000 0.214 74 D C 0.390 176.713 176.300 0.037 0.000 1.063 74 D CA 0.531 54.555 54.000 0.039 0.000 0.847 74 D CB 0.500 41.315 40.800 0.026 0.000 0.933 74 D HN 0.581 nan 8.370 nan 0.000 0.513 75 D N -0.169 120.268 120.400 0.062 0.000 3.256 75 D HA 0.127 4.750 4.640 -0.028 0.000 0.332 75 D C 1.330 177.650 176.300 0.034 0.000 1.327 75 D CA -0.053 53.971 54.000 0.040 0.000 0.735 75 D CB 0.091 40.931 40.800 0.066 0.000 1.280 75 D HN -0.206 nan 8.370 nan 0.000 0.572 76 M N -0.137 119.472 119.600 0.014 0.000 2.132 76 M HA 0.027 4.490 4.480 -0.028 0.000 0.263 76 M C -0.834 175.441 176.300 -0.042 0.000 1.065 76 M CA 1.443 56.743 55.300 -0.001 0.000 1.122 76 M CB -1.142 31.445 32.600 -0.021 0.000 1.365 76 M HN 0.110 nan 8.290 nan 0.000 0.411 77 P HA -0.165 nan 4.420 nan 0.000 0.216 77 P C 1.156 178.474 177.300 0.029 0.000 1.153 77 P CA 1.258 64.221 63.100 -0.229 0.000 0.858 77 P CB -0.243 31.149 31.700 -0.512 0.000 0.789 78 N N -0.450 118.254 118.700 0.007 0.000 2.106 78 N HA -0.125 4.598 4.740 -0.028 0.000 0.188 78 N C 1.606 177.122 175.510 0.009 0.000 1.029 78 N CA 1.633 54.708 53.050 0.042 0.000 0.848 78 N CB -0.471 38.023 38.487 0.012 0.000 1.007 78 N HN -0.043 nan 8.380 nan 0.000 0.423 79 A N 0.717 123.509 122.820 -0.048 0.000 2.015 79 A HA 0.023 4.326 4.320 -0.028 0.000 0.219 79 A C 1.965 179.523 177.584 -0.044 0.000 1.163 79 A CA 0.761 52.714 52.037 -0.139 0.000 0.646 79 A CB -0.261 18.593 19.000 -0.244 0.000 0.806 79 A HN 0.347 nan 8.150 nan 0.000 0.448 80 L N 0.379 121.620 121.223 0.031 0.000 2.769 80 L HA 0.052 4.375 4.340 -0.028 0.000 0.240 80 L C 2.169 179.120 176.870 0.135 0.000 1.163 80 L CA 0.550 55.434 54.840 0.073 0.000 0.962 80 L CB 0.038 42.135 42.059 0.063 0.000 1.258 80 L HN 0.480 nan 8.230 nan 0.000 0.513 81 S N 0.648 116.436 115.700 0.146 0.000 2.387 81 S HA -0.264 4.189 4.470 -0.028 0.000 0.230 81 S C 2.141 176.757 174.600 0.027 0.000 1.035 81 S CA 1.193 59.460 58.200 0.112 0.000 1.014 81 S CB -0.255 62.993 63.200 0.080 0.000 0.836 81 S HN 0.416 nan 8.310 nan 0.000 0.466 82 A N 1.657 124.500 122.820 0.038 0.000 1.969 82 A HA 0.232 4.535 4.320 -0.028 0.000 0.218 82 A C 2.284 179.918 177.584 0.084 0.000 1.169 82 A CA 1.186 53.243 52.037 0.033 0.000 0.635 82 A CB -0.671 18.349 19.000 0.033 0.000 0.810 82 A HN 0.563 nan 8.150 nan 0.000 0.445 83 L N -0.849 120.454 121.223 0.133 0.000 2.240 83 L HA -0.061 4.262 4.340 -0.028 0.000 0.211 83 L C 2.807 179.863 176.870 0.310 0.000 1.106 83 L CA 1.147 56.137 54.840 0.251 0.000 0.793 83 L CB -0.307 41.883 42.059 0.218 0.000 0.927 83 L HN 0.517 nan 8.230 nan 0.000 0.446 84 S N 0.178 115.986 115.700 0.180 0.000 2.371 84 S HA -0.229 4.224 4.470 -0.028 0.000 0.224 84 S C 1.718 176.430 174.600 0.187 0.000 1.029 84 S CA 1.696 59.984 58.200 0.147 0.000 0.978 84 S CB -0.127 63.090 63.200 0.028 0.000 0.833 84 S HN 0.498 nan 8.310 nan 0.000 0.466 85 D N 0.691 121.167 120.400 0.127 0.000 2.116 85 D HA -0.140 4.483 4.640 -0.028 0.000 0.193 85 D C 1.931 178.306 176.300 0.126 0.000 0.998 85 D CA 1.504 55.563 54.000 0.098 0.000 0.836 85 D CB -0.510 40.246 40.800 -0.072 0.000 0.951 85 D HN 0.393 nan 8.370 nan 0.000 0.449 86 L N -0.297 120.979 121.223 0.087 0.000 2.005 86 L HA -0.087 4.236 4.340 -0.028 0.000 0.207 86 L C 2.044 178.880 176.870 -0.057 0.000 1.072 86 L CA 2.022 56.856 54.840 -0.010 0.000 0.744 86 L CB -0.897 41.113 42.059 -0.080 0.000 0.895 86 L HN 0.159 nan 8.230 nan 0.000 0.433 87 H N -1.214 117.921 119.070 0.108 0.000 2.448 87 H HA 0.233 4.776 4.556 -0.021 0.000 0.292 87 H C 1.946 177.321 175.328 0.077 0.000 1.035 87 H CA 1.156 57.280 56.048 0.126 0.000 1.349 87 H CB -0.110 29.796 29.762 0.240 0.000 1.425 87 H HN 0.471 nan 8.280 nan 0.000 0.539 88 A N -0.046 122.858 122.820 0.139 0.000 1.920 88 A HA -0.016 4.287 4.320 -0.028 0.000 0.209 88 A C 1.698 179.227 177.584 -0.092 0.000 1.229 88 A CA 0.531 52.555 52.037 -0.021 0.000 0.671 88 A CB -0.178 18.743 19.000 -0.131 0.000 0.886 88 A HN 0.378 nan 8.150 nan 0.000 0.461 89 H N 0.175 119.241 119.070 -0.006 0.000 2.343 89 H HA 0.030 4.565 4.556 -0.035 0.000 0.303 89 H C 1.730 177.054 175.328 -0.008 0.000 1.068 89 H CA 1.627 57.663 56.048 -0.020 0.000 1.359 89 H CB 0.102 29.838 29.762 -0.044 0.000 1.402 89 H HN 0.455 nan 8.280 nan 0.000 0.515 90 K N 0.332 120.803 120.400 0.119 0.000 2.108 90 K HA 0.095 4.397 4.320 -0.028 0.000 0.204 90 K C 2.321 178.943 176.600 0.036 0.000 1.036 90 K CA 0.331 56.652 56.287 0.056 0.000 0.965 90 K CB 0.165 32.681 32.500 0.026 0.000 0.804 90 K HN 0.034 nan 8.250 nan 0.000 0.454 91 L N 0.736 121.975 121.223 0.027 0.000 2.313 91 L HA 0.062 4.385 4.340 -0.028 0.000 0.214 91 L C 0.191 177.134 176.870 0.121 0.000 1.119 91 L CA 0.262 55.132 54.840 0.050 0.000 0.809 91 L CB -0.267 41.791 42.059 -0.003 0.000 0.933 91 L HN 0.182 nan 8.230 nan 0.000 0.449 92 R N -0.257 120.304 120.500 0.102 0.000 3.333 92 R HA -0.140 4.183 4.340 -0.028 0.000 0.256 92 R C -0.509 175.909 176.300 0.196 0.000 1.010 92 R CA -0.130 56.034 56.100 0.106 0.000 0.680 92 R CB -2.178 28.167 30.300 0.075 0.000 1.102 92 R HN 0.052 nan 8.270 nan 0.000 0.440 93 V N 1.080 121.125 119.914 0.219 0.000 2.572 93 V HA -0.013 4.090 4.120 -0.028 0.000 0.291 93 V C 1.097 177.315 176.094 0.206 0.000 1.039 93 V CA -0.092 62.332 62.300 0.207 0.000 1.055 93 V CB 1.100 33.003 31.823 0.133 0.000 0.969 93 V HN 0.202 nan 8.190 nan 0.000 0.482 94 D N 6.665 127.201 120.400 0.227 0.000 2.417 94 D HA 0.097 4.720 4.640 -0.028 0.000 0.250 94 D C -1.534 174.865 176.300 0.164 0.000 1.166 94 D CA -1.630 52.471 54.000 0.167 0.000 0.881 94 D CB 1.907 42.816 40.800 0.182 0.000 1.164 94 D HN 0.243 nan 8.370 nan 0.000 0.467 95 P HA -0.185 nan 4.420 nan 0.000 0.218 95 P C 1.559 178.933 177.300 0.123 0.000 1.146 95 P CA 0.436 63.581 63.100 0.074 0.000 0.820 95 P CB 0.269 31.946 31.700 -0.039 0.000 0.778 96 V N -0.035 119.922 119.914 0.072 0.000 2.392 96 V HA -0.319 3.784 4.120 -0.028 0.000 0.249 96 V C 1.631 177.729 176.094 0.007 0.000 1.059 96 V CA 2.323 64.638 62.300 0.024 0.000 1.051 96 V CB -1.221 30.606 31.823 0.006 0.000 0.658 96 V HN 0.131 nan 8.190 nan 0.000 0.455 97 N N -0.662 118.060 118.700 0.037 0.000 2.289 97 N HA -0.114 4.609 4.740 -0.028 0.000 0.184 97 N C 1.538 176.978 175.510 -0.118 0.000 1.016 97 N CA 1.557 54.566 53.050 -0.067 0.000 0.872 97 N CB -0.270 38.128 38.487 -0.149 0.000 0.973 97 N HN 0.540 nan 8.380 nan 0.000 0.433 98 F N 1.275 121.157 119.950 -0.112 0.000 2.259 98 F HA 0.026 4.536 4.527 -0.028 0.000 0.298 98 F C 1.992 177.740 175.800 -0.087 0.000 1.088 98 F CA 0.868 58.805 58.000 -0.104 0.000 1.358 98 F CB -0.024 38.908 39.000 -0.112 0.000 1.040 98 F HN -0.067 nan 8.300 nan 0.000 0.505 99 K N 0.111 120.556 120.400 0.075 0.000 2.097 99 K HA -0.089 4.214 4.320 -0.028 0.000 0.205 99 K C 1.986 178.564 176.600 -0.038 0.000 1.050 99 K CA 1.082 57.376 56.287 0.013 0.000 0.938 99 K CB -0.307 32.176 32.500 -0.029 0.000 0.718 99 K HN 0.285 nan 8.250 nan 0.000 0.442 100 L N 0.488 121.622 121.223 -0.149 0.000 2.027 100 L HA -0.171 4.152 4.340 -0.028 0.000 0.206 100 L C 2.412 179.258 176.870 -0.040 0.000 1.074 100 L CA 0.601 55.283 54.840 -0.263 0.000 0.745 100 L CB -0.458 41.293 42.059 -0.513 0.000 0.898 100 L HN 0.146 nan 8.230 nan 0.000 0.433 101 L N -0.547 120.625 121.223 -0.085 0.000 2.056 101 L HA -0.134 4.189 4.340 -0.028 0.000 0.207 101 L C 2.596 179.458 176.870 -0.013 0.000 1.078 101 L CA 1.674 56.466 54.840 -0.081 0.000 0.749 101 L CB -0.491 41.454 42.059 -0.190 0.000 0.901 101 L HN 0.070 nan 8.230 nan 0.000 0.433 102 S N -1.244 114.469 115.700 0.021 0.000 2.370 102 S HA -0.280 4.173 4.470 -0.028 0.000 0.226 102 S C 1.947 176.612 174.600 0.109 0.000 1.033 102 S CA 1.478 59.719 58.200 0.069 0.000 1.011 102 S CB -0.633 62.618 63.200 0.085 0.000 0.852 102 S HN 0.764 nan 8.310 nan 0.000 0.457 103 H N 0.732 119.826 119.070 0.039 0.000 2.319 103 H HA -0.074 4.464 4.556 -0.030 0.000 0.299 103 H C 2.096 177.460 175.328 0.060 0.000 1.092 103 H CA 1.789 57.877 56.048 0.066 0.000 1.302 103 H CB -0.853 28.949 29.762 0.067 0.000 1.373 103 H HN 0.374 nan 8.280 nan 0.000 0.497 104 C N 0.055 119.289 119.300 -0.110 0.000 2.432 104 C HA -0.036 4.407 4.460 -0.028 0.000 0.280 104 C C 2.808 177.714 174.990 -0.140 0.000 1.353 104 C CA 0.767 59.683 59.018 -0.169 0.000 1.766 104 C CB -1.228 26.496 27.740 -0.026 0.000 1.924 104 C HN 0.628 nan 8.230 nan 0.000 0.509 105 L N 0.447 121.634 121.223 -0.061 0.000 2.109 105 L HA 0.028 4.351 4.340 -0.028 0.000 0.207 105 L C 2.229 179.057 176.870 -0.070 0.000 1.086 105 L CA 1.750 56.584 54.840 -0.010 0.000 0.760 105 L CB -0.698 41.413 42.059 0.087 0.000 0.910 105 L HN 0.278 nan 8.230 nan 0.000 0.437 106 L N -1.723 119.454 121.223 -0.078 0.000 2.093 106 L HA -0.168 4.155 4.340 -0.028 0.000 0.208 106 L C 2.412 178.999 176.870 -0.472 0.000 1.085 106 L CA 0.800 55.547 54.840 -0.155 0.000 0.755 106 L CB -0.627 41.451 42.059 0.032 0.000 0.904 106 L HN 0.112 nan 8.230 nan 0.000 0.435 107 V N -0.540 119.139 119.914 -0.392 0.000 2.358 107 V HA -0.257 3.846 4.120 -0.028 0.000 0.246 107 V C 2.561 178.435 176.094 -0.366 0.000 1.047 107 V CA 2.263 64.325 62.300 -0.397 0.000 1.035 107 V CB -0.633 30.971 31.823 -0.366 0.000 0.658 107 V HN 0.462 nan 8.190 nan 0.000 0.452 108 T N 0.571 114.959 114.554 -0.276 0.000 2.684 108 T HA -0.148 4.185 4.350 -0.028 0.000 0.267 108 T C 1.881 176.382 174.700 -0.331 0.000 1.036 108 T CA 1.599 63.580 62.100 -0.198 0.000 1.148 108 T CB -0.299 68.506 68.868 -0.105 0.000 0.863 108 T HN 0.295 nan 8.240 nan 0.000 0.436 109 L N 0.689 121.639 121.223 -0.454 0.000 2.046 109 L HA -0.078 4.245 4.340 -0.028 0.000 0.208 109 L C 3.086 179.578 176.870 -0.631 0.000 1.077 109 L CA 1.222 55.741 54.840 -0.535 0.000 0.747 109 L CB -0.742 41.120 42.059 -0.328 0.000 0.896 109 L HN 0.245 nan 8.230 nan 0.000 0.432 110 A N 0.159 122.376 122.820 -1.005 0.000 1.902 110 A HA -0.179 4.124 4.320 -0.028 0.000 0.217 110 A C 2.532 179.884 177.584 -0.387 0.000 1.181 110 A CA 1.807 53.329 52.037 -0.858 0.000 0.623 110 A CB -0.675 17.798 19.000 -0.879 0.000 0.818 110 A HN 0.408 nan 8.150 nan 0.000 0.443 111 A N -1.488 121.113 122.820 -0.365 0.000 1.930 111 A HA -0.160 4.143 4.320 -0.028 0.000 0.217 111 A C 2.082 179.453 177.584 -0.355 0.000 1.175 111 A CA 1.545 53.391 52.037 -0.318 0.000 0.627 111 A CB -0.758 18.039 19.000 -0.337 0.000 0.815 111 A HN 0.690 nan 8.150 nan 0.000 0.443 112 H N -1.357 117.528 119.070 -0.309 0.000 2.431 112 H HA 0.237 4.776 4.556 -0.028 0.000 0.295 112 H C 0.114 175.330 175.328 -0.186 0.000 1.038 112 H CA 0.798 56.685 56.048 -0.267 0.000 1.360 112 H CB 0.196 29.680 29.762 -0.463 0.000 1.433 112 H HN 0.306 nan 8.280 nan 0.000 0.536 113 L N 1.823 122.998 121.223 -0.080 0.000 2.784 113 L HA 0.210 4.533 4.340 -0.028 0.000 0.241 113 L C -1.885 175.004 176.870 0.032 0.000 1.352 113 L CA -1.475 53.361 54.840 -0.006 0.000 0.911 113 L CB 1.559 43.631 42.059 0.023 0.000 1.227 113 L HN -0.068 nan 8.230 nan 0.000 0.501 114 P HA -0.260 nan 4.420 nan 0.000 0.215 114 P C 1.644 178.997 177.300 0.088 0.000 1.163 114 P CA 1.763 64.888 63.100 0.042 0.000 0.894 114 P CB 0.397 32.100 31.700 0.005 0.000 0.791 115 A N -0.595 122.262 122.820 0.062 0.000 1.930 115 A HA -0.206 4.097 4.320 -0.028 0.000 0.217 115 A C 2.044 179.673 177.584 0.075 0.000 1.175 115 A CA 1.809 53.882 52.037 0.060 0.000 0.627 115 A CB -1.179 17.846 19.000 0.041 0.000 0.815 115 A HN 0.140 nan 8.150 nan 0.000 0.443 116 E N -1.328 118.928 120.200 0.094 0.000 2.216 116 E HA 0.037 4.370 4.350 -0.028 0.000 0.192 116 E C 0.372 177.058 176.600 0.142 0.000 0.988 116 E CA 0.173 56.635 56.400 0.102 0.000 0.834 116 E CB -0.175 29.588 29.700 0.104 0.000 0.772 116 E HN 0.532 nan 8.360 nan 0.000 0.479 117 F N 2.739 122.697 119.950 0.013 0.000 2.659 117 F HA 0.085 4.593 4.527 -0.032 0.000 0.360 117 F C 0.357 176.184 175.800 0.045 0.000 1.218 117 F CA -0.445 57.565 58.000 0.017 0.000 1.317 117 F CB -0.724 38.260 39.000 -0.027 0.000 1.697 117 F HN -0.186 nan 8.300 nan 0.000 0.637 118 T N 0.769 115.262 114.554 -0.102 0.000 2.788 118 T HA 0.240 4.573 4.350 -0.028 0.000 0.287 118 T C -1.581 173.011 174.700 -0.180 0.000 1.007 118 T CA -1.540 60.507 62.100 -0.088 0.000 1.005 118 T CB 1.169 70.011 68.868 -0.044 0.000 1.012 118 T HN 0.096 nan 8.240 nan 0.000 0.530 119 P HA -0.032 nan 4.420 nan 0.000 0.216 119 P C 1.674 178.901 177.300 -0.121 0.000 1.150 119 P CA 1.510 64.549 63.100 -0.100 0.000 0.837 119 P CB -0.320 31.343 31.700 -0.061 0.000 0.786 120 A N -0.739 122.027 122.820 -0.090 0.000 1.902 120 A HA -0.153 4.150 4.320 -0.028 0.000 0.217 120 A C 2.343 179.882 177.584 -0.074 0.000 1.181 120 A CA 1.770 53.765 52.037 -0.070 0.000 0.623 120 A CB -1.653 17.320 19.000 -0.045 0.000 0.818 120 A HN 0.032 nan 8.150 nan 0.000 0.443 121 V N -0.558 119.293 119.914 -0.104 0.000 2.358 121 V HA -0.273 3.830 4.120 -0.028 0.000 0.246 121 V C 2.402 178.416 176.094 -0.132 0.000 1.047 121 V CA 2.229 64.470 62.300 -0.097 0.000 1.035 121 V CB -0.997 30.769 31.823 -0.095 0.000 0.658 121 V HN 0.857 nan 8.190 nan 0.000 0.452 122 H N 0.156 118.927 119.070 -0.499 0.000 2.319 122 H HA -0.203 4.335 4.556 -0.031 0.000 0.299 122 H C 2.255 177.492 175.328 -0.152 0.000 1.092 122 H CA 1.545 57.264 56.048 -0.550 0.000 1.302 122 H CB 0.082 29.419 29.762 -0.708 0.000 1.373 122 H HN 0.420 nan 8.280 nan 0.000 0.497 123 A N 0.137 122.930 122.820 -0.046 0.000 1.877 123 A HA -0.177 4.126 4.320 -0.028 0.000 0.216 123 A C 2.603 180.204 177.584 0.029 0.000 1.186 123 A CA 1.874 53.880 52.037 -0.051 0.000 0.620 123 A CB -0.830 18.118 19.000 -0.086 0.000 0.822 123 A HN 0.509 nan 8.150 nan 0.000 0.443 124 S N -0.140 115.575 115.700 0.026 0.000 2.368 124 S HA -0.065 4.388 4.470 -0.028 0.000 0.225 124 S C 1.830 176.502 174.600 0.119 0.000 1.030 124 S CA 1.370 59.601 58.200 0.052 0.000 0.999 124 S CB -0.439 62.773 63.200 0.019 0.000 0.844 124 S HN 0.480 nan 8.310 nan 0.000 0.459 125 L N 1.072 122.380 121.223 0.142 0.000 2.093 125 L HA -0.151 4.172 4.340 -0.028 0.000 0.208 125 L C 2.384 179.415 176.870 0.268 0.000 1.085 125 L CA 1.413 56.396 54.840 0.238 0.000 0.755 125 L CB -0.548 41.670 42.059 0.265 0.000 0.904 125 L HN 0.274 nan 8.230 nan 0.000 0.435 126 D N 0.125 120.664 120.400 0.232 0.000 2.123 126 D HA -0.203 4.420 4.640 -0.028 0.000 0.196 126 D C 2.169 178.545 176.300 0.126 0.000 0.992 126 D CA 1.394 55.513 54.000 0.198 0.000 0.833 126 D CB 0.194 41.113 40.800 0.199 0.000 0.954 126 D HN 0.113 nan 8.370 nan 0.000 0.455 127 K N -0.836 119.631 120.400 0.113 0.000 2.057 127 K HA -0.109 4.194 4.320 -0.028 0.000 0.206 127 K C 2.049 178.700 176.600 0.084 0.000 1.050 127 K CA 0.908 57.240 56.287 0.075 0.000 0.935 127 K CB -0.348 32.190 32.500 0.064 0.000 0.715 127 K HN 0.195 nan 8.250 nan 0.000 0.439 128 F N 2.042 121.988 119.950 -0.006 0.000 2.095 128 F HA -0.187 4.312 4.527 -0.045 0.000 0.298 128 F C 1.694 177.472 175.800 -0.036 0.000 1.104 128 F CA 1.421 59.402 58.000 -0.032 0.000 1.232 128 F CB -0.301 38.672 39.000 -0.046 0.000 0.987 128 F HN -0.110 nan 8.300 nan 0.000 0.475 129 L N -0.109 121.014 121.223 -0.167 0.000 2.141 129 L HA -0.140 4.183 4.340 -0.028 0.000 0.209 129 L C 2.783 179.548 176.870 -0.175 0.000 1.094 129 L CA 0.993 55.685 54.840 -0.248 0.000 0.763 129 L CB -1.161 40.892 42.059 -0.010 0.000 0.908 129 L HN 0.285 nan 8.230 nan 0.000 0.437 130 A N -0.693 122.072 122.820 -0.092 0.000 1.898 130 A HA -0.166 4.137 4.320 -0.028 0.000 0.216 130 A C 2.516 180.017 177.584 -0.138 0.000 1.181 130 A CA 1.939 53.929 52.037 -0.078 0.000 0.620 130 A CB -0.500 18.479 19.000 -0.035 0.000 0.819 130 A HN 0.340 nan 8.150 nan 0.000 0.442 131 S N -0.456 115.145 115.700 -0.164 0.000 2.368 131 S HA -0.115 4.338 4.470 -0.028 0.000 0.224 131 S C 1.899 176.355 174.600 -0.240 0.000 1.029 131 S CA 1.371 59.466 58.200 -0.176 0.000 0.988 131 S CB -0.399 62.719 63.200 -0.136 0.000 0.838 131 S HN 0.336 nan 8.310 nan 0.000 0.462 132 V N 1.675 121.375 119.914 -0.358 0.000 2.343 132 V HA -0.160 3.943 4.120 -0.028 0.000 0.247 132 V C 2.408 178.352 176.094 -0.249 0.000 1.051 132 V CA 1.873 63.968 62.300 -0.341 0.000 1.036 132 V CB -0.897 30.629 31.823 -0.494 0.000 0.654 132 V HN 0.425 nan 8.190 nan 0.000 0.451 133 S N -0.344 115.221 115.700 -0.226 0.000 2.370 133 S HA -0.219 4.234 4.470 -0.028 0.000 0.226 133 S C 2.077 176.386 174.600 -0.486 0.000 1.033 133 S CA 2.002 59.992 58.200 -0.350 0.000 1.011 133 S CB -0.463 62.647 63.200 -0.149 0.000 0.852 133 S HN 0.682 nan 8.310 nan 0.000 0.457 134 T N 2.044 116.423 114.554 -0.293 0.000 2.746 134 T HA -0.054 4.279 4.350 -0.028 0.000 0.267 134 T C 1.929 176.508 174.700 -0.201 0.000 1.039 134 T CA 1.164 63.122 62.100 -0.236 0.000 1.142 134 T CB -0.387 68.383 68.868 -0.164 0.000 0.866 134 T HN 0.185 nan 8.240 nan 0.000 0.444 135 V N 1.143 120.949 119.914 -0.181 0.000 2.295 135 V HA -0.088 4.015 4.120 -0.028 0.000 0.246 135 V C 2.329 178.432 176.094 0.014 0.000 1.049 135 V CA 1.310 63.563 62.300 -0.078 0.000 1.024 135 V CB -0.531 31.235 31.823 -0.096 0.000 0.648 135 V HN 0.330 nan 8.190 nan 0.000 0.447 136 L N 0.692 121.823 121.223 -0.153 0.000 2.376 136 L HA -0.063 4.260 4.340 -0.028 0.000 0.219 136 L C 2.282 179.021 176.870 -0.218 0.000 1.133 136 L CA 2.168 56.915 54.840 -0.155 0.000 0.816 136 L CB -0.882 41.033 42.059 -0.239 0.000 0.933 136 L HN 0.620 nan 8.230 nan 0.000 0.449 137 T N -6.080 108.253 114.554 -0.368 0.000 3.054 137 T HA 0.232 4.565 4.350 -0.028 0.000 0.255 137 T C 0.748 175.360 174.700 -0.146 0.000 1.035 137 T CA -0.209 61.713 62.100 -0.296 0.000 0.941 137 T CB 0.061 68.662 68.868 -0.444 0.000 1.026 137 T HN 0.022 nan 8.240 nan 0.000 0.533 138 S N 1.546 117.211 115.700 -0.059 0.000 2.509 138 S HA 0.485 4.938 4.470 -0.028 0.000 0.297 138 S C -0.390 174.225 174.600 0.025 0.000 1.118 138 S CA -0.915 57.298 58.200 0.022 0.000 1.074 138 S CB 1.350 64.620 63.200 0.117 0.000 1.038 138 S HN 0.297 nan 8.310 nan 0.000 0.498 139 K N 2.698 123.051 120.400 -0.079 0.000 2.281 139 K HA 0.252 4.555 4.320 -0.028 0.000 0.272 139 K C -0.792 175.822 176.600 0.023 0.000 1.048 139 K CA -0.309 55.844 56.287 -0.223 0.000 0.898 139 K CB 0.637 32.873 32.500 -0.441 0.000 1.128 139 K HN 0.844 nan 8.250 nan 0.000 0.460 140 Y N 1.016 121.362 120.300 0.076 0.000 2.675 140 Y HA 0.220 4.775 4.550 0.007 0.000 0.248 140 Y C 0.294 176.230 175.900 0.060 0.000 1.161 140 Y CA -1.121 57.007 58.100 0.046 0.000 1.203 140 Y CB 0.025 38.493 38.460 0.014 0.000 1.262 140 Y HN 0.334 nan 8.280 nan 0.000 0.544 141 R N 0.000 120.480 120.500 -0.033 0.000 2.786 141 R HA 0.000 4.323 4.340 -0.028 0.000 0.208 141 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 141 R CB 0.000 30.222 30.300 -0.130 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535