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 1bij_1_C 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 0.000 176.106 176.094 0.020 0.000 1.182 1 V CA 0.000 62.307 62.300 0.011 0.000 1.235 1 V CB 0.000 31.828 31.823 0.009 0.000 1.184 2 L N 2.471 123.713 121.223 0.032 0.000 2.331 2 L HA 0.521 4.861 4.340 -0.000 0.000 0.278 2 L C 0.878 177.761 176.870 0.022 0.000 1.106 2 L CA 0.067 54.929 54.840 0.038 0.000 0.824 2 L CB 1.343 43.437 42.059 0.060 0.000 1.142 2 L HN 0.908 nan 8.230 nan 0.000 0.443 3 S N 2.610 118.319 115.700 0.015 0.000 2.634 3 S HA 0.313 4.783 4.470 -0.000 0.000 0.261 3 S C -1.898 172.705 174.600 0.005 0.000 1.271 3 S CA -1.118 57.086 58.200 0.008 0.000 0.985 3 S CB 1.025 64.228 63.200 0.004 0.000 0.968 3 S HN 0.397 nan 8.310 nan 0.000 0.568 4 P HA 0.009 nan 4.420 nan 0.000 0.217 4 P C 1.536 178.834 177.300 -0.004 0.000 1.150 4 P CA 1.780 64.880 63.100 -0.001 0.000 0.832 4 P CB -0.249 31.450 31.700 -0.001 0.000 0.787 5 A N -0.371 122.447 122.820 -0.002 0.000 1.972 5 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 5 A C 1.924 179.506 177.584 -0.004 0.000 1.169 5 A CA 2.026 54.061 52.037 -0.003 0.000 0.635 5 A CB -1.389 17.610 19.000 -0.003 0.000 0.810 5 A HN 0.086 nan 8.150 nan 0.000 0.446 6 D N -0.107 120.293 120.400 -0.000 0.000 2.084 6 D HA -0.108 4.532 4.640 -0.000 0.000 0.194 6 D C 1.924 178.215 176.300 -0.016 0.000 0.990 6 D CA 1.329 55.331 54.000 0.004 0.000 0.826 6 D CB -0.200 40.612 40.800 0.020 0.000 0.971 6 D HN 0.431 nan 8.370 nan 0.000 0.453 7 K N -0.252 120.136 120.400 -0.020 0.000 2.209 7 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 7 K C 1.902 178.470 176.600 -0.053 0.000 1.048 7 K CA 1.065 57.324 56.287 -0.047 0.000 0.940 7 K CB -0.073 32.410 32.500 -0.028 0.000 0.729 7 K HN 0.138 nan 8.250 nan 0.000 0.451 8 T N 1.120 115.657 114.554 -0.029 0.000 2.894 8 T HA -0.015 4.335 4.350 -0.000 0.000 0.258 8 T C 1.505 176.198 174.700 -0.012 0.000 1.043 8 T CA 0.763 62.852 62.100 -0.019 0.000 1.141 8 T CB -0.067 68.796 68.868 -0.008 0.000 0.873 8 T HN 0.197 nan 8.240 nan 0.000 0.449 9 N N 1.178 119.872 118.700 -0.010 0.000 2.244 9 N HA -0.025 4.715 4.740 -0.000 0.000 0.183 9 N C 1.924 177.440 175.510 0.009 0.000 1.016 9 N CA 0.642 53.697 53.050 0.008 0.000 0.866 9 N CB -0.388 38.106 38.487 0.011 0.000 0.980 9 N HN 0.206 nan 8.380 nan 0.000 0.430 10 V N 1.715 121.598 119.914 -0.051 0.000 2.379 10 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 10 V C 2.165 178.210 176.094 -0.081 0.000 1.044 10 V CA 1.429 63.646 62.300 -0.140 0.000 1.036 10 V CB -0.274 31.303 31.823 -0.410 0.000 0.664 10 V HN 0.261 nan 8.190 nan 0.000 0.453 11 K N 0.141 120.500 120.400 -0.068 0.000 2.155 11 K HA 0.012 4.332 4.320 -0.000 0.000 0.203 11 K C 2.244 178.884 176.600 0.067 0.000 1.052 11 K CA 1.194 57.485 56.287 0.006 0.000 0.948 11 K CB -0.258 32.228 32.500 -0.023 0.000 0.728 11 K HN 0.460 nan 8.250 nan 0.000 0.448 12 A N 1.475 124.324 122.820 0.048 0.000 1.929 12 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 12 A C 2.320 179.958 177.584 0.089 0.000 1.176 12 A CA 1.651 53.721 52.037 0.056 0.000 0.628 12 A CB -0.419 18.605 19.000 0.039 0.000 0.816 12 A HN 0.294 nan 8.150 nan 0.000 0.444 13 A N -1.903 120.995 122.820 0.130 0.000 1.930 13 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 13 A C 2.105 179.832 177.584 0.239 0.000 1.176 13 A CA 0.961 53.110 52.037 0.186 0.000 0.632 13 A CB -0.726 18.414 19.000 0.234 0.000 0.819 13 A HN 0.797 nan 8.150 nan 0.000 0.445 14 W N 0.614 121.916 121.300 0.004 0.000 2.418 14 W HA -0.095 4.565 4.660 -0.000 0.000 0.292 14 W C 2.146 178.664 176.519 -0.002 0.000 1.213 14 W CA 1.032 58.377 57.345 0.000 0.000 1.283 14 W CB -0.146 29.286 29.460 -0.046 0.000 1.119 14 W HN 0.435 nan 8.180 nan 0.000 0.542 15 G N 0.677 109.531 108.800 0.090 0.000 2.442 15 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.219 15 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.219 15 G C 1.561 176.425 174.900 -0.059 0.000 1.141 15 G CA 0.722 45.823 45.100 0.001 0.000 0.763 15 G HN 0.151 nan 8.290 nan 0.000 0.554 16 K N -0.015 120.364 120.400 -0.035 0.000 2.296 16 K HA 0.088 4.408 4.320 -0.000 0.000 0.200 16 K C 2.554 179.095 176.600 -0.099 0.000 1.048 16 K CA 0.363 56.627 56.287 -0.038 0.000 0.966 16 K CB -0.048 32.461 32.500 0.014 0.000 0.754 16 K HN 0.265 nan 8.250 nan 0.000 0.466 17 V N 0.720 120.500 119.914 -0.223 0.000 2.237 17 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 17 V C 1.629 177.504 176.094 -0.365 0.000 1.046 17 V CA 1.887 63.954 62.300 -0.389 0.000 1.007 17 V CB -1.031 30.309 31.823 -0.805 0.000 0.638 17 V HN 0.668 nan 8.190 nan 0.000 0.445 18 G N -0.233 108.335 108.800 -0.387 0.000 2.550 18 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.277 18 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.277 18 G C 1.036 175.763 174.900 -0.288 0.000 1.190 18 G CA 0.456 45.402 45.100 -0.256 0.000 0.971 18 G HN 1.198 nan 8.290 nan 0.000 0.559 19 A N -1.219 121.456 122.820 -0.242 0.000 2.076 19 A HA -0.052 4.267 4.320 -0.000 0.000 0.220 19 A C 1.838 179.171 177.584 -0.417 0.000 1.160 19 A CA 2.301 54.155 52.037 -0.305 0.000 0.653 19 A CB -0.706 18.103 19.000 -0.319 0.000 0.801 19 A HN 0.780 nan 8.150 nan 0.000 0.455 20 H N -0.779 118.032 119.070 -0.431 0.000 2.547 20 H HA 0.131 4.687 4.556 -0.000 0.000 0.272 20 H C 2.423 177.250 175.328 -0.835 0.000 0.989 20 H CA 0.708 56.375 56.048 -0.636 0.000 1.214 20 H CB -0.203 29.009 29.762 -0.918 0.000 1.389 20 H HN 0.583 nan 8.280 nan 0.000 0.577 21 A N 1.221 123.685 122.820 -0.594 0.000 1.884 21 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 21 A C 2.800 180.271 177.584 -0.189 0.000 1.197 21 A CA 1.985 53.727 52.037 -0.492 0.000 0.637 21 A CB -1.260 17.499 19.000 -0.402 0.000 0.827 21 A HN 0.476 nan 8.150 nan 0.000 0.450 22 G N -1.284 107.446 108.800 -0.118 0.000 2.471 22 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.219 22 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.219 22 G C 1.400 176.306 174.900 0.011 0.000 1.125 22 G CA 1.027 46.118 45.100 -0.015 0.000 0.775 22 G HN 0.713 nan 8.290 nan 0.000 0.548 23 E N -0.584 119.594 120.200 -0.036 0.000 2.046 23 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 23 E C 1.860 178.585 176.600 0.209 0.000 0.982 23 E CA 0.519 56.955 56.400 0.060 0.000 0.800 23 E CB -0.098 29.622 29.700 0.033 0.000 0.756 23 E HN 0.442 nan 8.360 nan 0.000 0.449 24 Y N 0.324 120.590 120.300 -0.057 0.000 2.421 24 Y HA 0.037 4.587 4.550 -0.000 0.000 0.292 24 Y C 2.245 178.164 175.900 0.030 0.000 1.136 24 Y CA 0.797 58.867 58.100 -0.050 0.000 1.255 24 Y CB -1.244 37.164 38.460 -0.086 0.000 0.991 24 Y HN 0.152 nan 8.280 nan 0.000 0.552 25 G N 0.288 109.207 108.800 0.198 0.000 2.552 25 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 25 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 25 G C 2.014 176.994 174.900 0.133 0.000 1.240 25 G CA 1.613 46.804 45.100 0.151 0.000 0.796 25 G HN 0.423 nan 8.290 nan 0.000 0.568 26 A N 0.328 123.233 122.820 0.140 0.000 2.032 26 A HA -0.094 4.226 4.320 -0.000 0.000 0.221 26 A C 2.175 179.852 177.584 0.155 0.000 1.165 26 A CA 2.202 54.336 52.037 0.161 0.000 0.645 26 A CB -0.430 18.664 19.000 0.156 0.000 0.807 26 A HN 0.573 nan 8.150 nan 0.000 0.453 27 E N -0.399 119.883 120.200 0.137 0.000 2.112 27 E HA -0.013 4.337 4.350 -0.000 0.000 0.190 27 E C 2.122 178.751 176.600 0.048 0.000 0.979 27 E CA 0.757 57.216 56.400 0.099 0.000 0.814 27 E CB -0.212 29.546 29.700 0.098 0.000 0.762 27 E HN 0.549 nan 8.360 nan 0.000 0.460 28 A N 1.016 123.869 122.820 0.053 0.000 1.930 28 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 28 A C 2.143 179.703 177.584 -0.039 0.000 1.175 28 A CA 0.904 52.950 52.037 0.014 0.000 0.627 28 A CB -0.536 18.495 19.000 0.051 0.000 0.815 28 A HN 0.275 nan 8.150 nan 0.000 0.443 29 L N -0.904 120.297 121.223 -0.037 0.000 2.005 29 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 29 L C 2.710 179.457 176.870 -0.206 0.000 1.072 29 L CA 1.851 56.564 54.840 -0.212 0.000 0.744 29 L CB -0.539 41.502 42.059 -0.029 0.000 0.895 29 L HN 0.583 nan 8.230 nan 0.000 0.433 30 E N 0.502 120.773 120.200 0.118 0.000 2.070 30 E HA -0.275 4.075 4.350 -0.000 0.000 0.197 30 E C 2.331 178.972 176.600 0.069 0.000 1.004 30 E CA 1.421 57.956 56.400 0.225 0.000 0.805 30 E CB 0.047 29.837 29.700 0.149 0.000 0.744 30 E HN 0.362 nan 8.360 nan 0.000 0.451 31 R N -0.148 120.339 120.500 -0.021 0.000 2.127 31 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 31 R C 2.501 178.749 176.300 -0.087 0.000 1.134 31 R CA 1.623 57.681 56.100 -0.071 0.000 0.975 31 R CB -0.293 29.957 30.300 -0.083 0.000 0.865 31 R HN 0.369 nan 8.270 nan 0.000 0.447 32 M N -0.116 119.426 119.600 -0.096 0.000 2.123 32 M HA -0.095 4.385 4.480 -0.000 0.000 0.263 32 M C 1.345 177.623 176.300 -0.037 0.000 1.069 32 M CA 1.659 56.933 55.300 -0.045 0.000 1.133 32 M CB 0.037 32.547 32.600 -0.150 0.000 1.356 32 M HN -0.005 nan 8.290 nan 0.000 0.415 33 F N 0.496 120.476 119.950 0.049 0.000 2.134 33 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 33 F C 2.096 177.900 175.800 0.007 0.000 1.097 33 F CA 1.113 59.133 58.000 0.033 0.000 1.264 33 F CB -1.030 37.957 39.000 -0.021 0.000 1.001 33 F HN 0.142 nan 8.300 nan 0.000 0.479 34 L N -0.685 120.627 121.223 0.148 0.000 2.095 34 L HA -0.105 4.235 4.340 -0.000 0.000 0.204 34 L C 2.426 179.246 176.870 -0.084 0.000 1.080 34 L CA 1.550 56.407 54.840 0.028 0.000 0.759 34 L CB -1.061 40.994 42.059 -0.007 0.000 0.914 34 L HN -0.026 nan 8.230 nan 0.000 0.439 35 S N -1.047 114.518 115.700 -0.224 0.000 2.371 35 S HA 0.008 4.477 4.470 -0.000 0.000 0.224 35 S C 0.239 174.437 174.600 -0.671 0.000 1.029 35 S CA 0.722 58.596 58.200 -0.542 0.000 0.978 35 S CB -0.195 62.462 63.200 -0.904 0.000 0.833 35 S HN 0.213 nan 8.310 nan 0.000 0.466 36 F N 1.677 121.661 119.950 0.056 0.000 2.453 36 F HA 0.393 4.920 4.527 -0.000 0.000 0.358 36 F C -1.938 173.911 175.800 0.082 0.000 1.129 36 F CA -2.901 55.136 58.000 0.060 0.000 1.200 36 F CB 0.905 39.938 39.000 0.056 0.000 1.431 36 F HN -0.052 nan 8.300 nan 0.000 0.503 37 P HA -0.239 nan 4.420 nan 0.000 0.217 37 P C 1.568 178.971 177.300 0.172 0.000 1.151 37 P CA 2.079 65.271 63.100 0.153 0.000 0.849 37 P CB -0.260 31.497 31.700 0.095 0.000 0.787 38 T N -2.172 112.482 114.554 0.167 0.000 2.849 38 T HA -0.184 4.166 4.350 -0.000 0.000 0.270 38 T C 1.784 176.571 174.700 0.146 0.000 1.066 38 T CA 2.218 64.391 62.100 0.121 0.000 1.130 38 T CB -1.978 66.952 68.868 0.104 0.000 0.864 38 T HN 0.314 nan 8.240 nan 0.000 0.481 39 T N 1.212 115.915 114.554 0.249 0.000 2.929 39 T HA -0.079 4.271 4.350 -0.000 0.000 0.271 39 T C 1.613 176.607 174.700 0.491 0.000 1.085 39 T CA 0.989 63.295 62.100 0.344 0.000 1.125 39 T CB -0.513 68.513 68.868 0.263 0.000 0.874 39 T HN 0.706 nan 8.240 nan 0.000 0.494 40 K N 1.607 122.270 120.400 0.438 0.000 2.476 40 K HA 0.091 4.411 4.320 -0.000 0.000 0.196 40 K C 1.542 178.289 176.600 0.245 0.000 1.025 40 K CA 0.587 57.159 56.287 0.476 0.000 1.138 40 K CB -0.442 32.237 32.500 0.298 0.000 0.860 40 K HN 0.509 nan 8.250 nan 0.000 0.515 41 T N -1.993 112.587 114.554 0.043 0.000 3.023 41 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 41 T C 1.139 175.718 174.700 -0.201 0.000 1.093 41 T CA 0.470 62.478 62.100 -0.153 0.000 1.129 41 T CB -0.441 68.234 68.868 -0.322 0.000 0.899 41 T HN 0.248 nan 8.240 nan 0.000 0.491 42 Y N 0.206 120.566 120.300 0.101 0.000 2.490 42 Y HA 0.426 4.976 4.550 -0.000 0.000 0.281 42 Y C 0.340 176.094 175.900 -0.243 0.000 1.174 42 Y CA -1.229 56.808 58.100 -0.104 0.000 1.295 42 Y CB -0.267 38.060 38.460 -0.222 0.000 1.062 42 Y HN 0.231 nan 8.280 nan 0.000 0.522 43 F N -0.430 119.603 119.950 0.138 0.000 2.597 43 F HA 0.369 4.896 4.527 -0.000 0.000 0.336 43 F C -2.002 173.818 175.800 0.034 0.000 1.432 43 F CA -2.201 55.786 58.000 -0.020 0.000 1.120 43 F CB 0.723 39.547 39.000 -0.293 0.000 1.253 43 F HN -0.090 nan 8.300 nan 0.000 0.546 44 P HA -0.154 nan 4.420 nan 0.000 0.226 44 P C 1.299 178.757 177.300 0.263 0.000 1.153 44 P CA 1.335 64.571 63.100 0.227 0.000 0.777 44 P CB -0.092 31.711 31.700 0.170 0.000 0.794 45 H N -3.543 115.635 119.070 0.180 0.000 2.575 45 H HA 0.200 4.756 4.556 -0.000 0.000 0.267 45 H C -0.025 175.508 175.328 0.340 0.000 0.966 45 H CA -0.371 55.807 56.048 0.217 0.000 1.165 45 H CB -0.556 29.337 29.762 0.218 0.000 1.433 45 H HN 0.042 nan 8.280 nan 0.000 0.544 46 F N 2.482 122.212 119.950 -0.366 0.000 2.421 46 F HA 0.213 4.740 4.527 -0.000 0.000 0.337 46 F C 0.103 175.772 175.800 -0.218 0.000 1.105 46 F CA -1.721 56.090 58.000 -0.315 0.000 1.049 46 F CB 1.606 40.381 39.000 -0.375 0.000 1.139 46 F HN 0.009 nan 8.300 nan 0.000 0.479 47 D N 3.979 124.309 120.400 -0.117 0.000 2.352 47 D HA 0.171 4.811 4.640 -0.000 0.000 0.245 47 D C 0.365 176.572 176.300 -0.155 0.000 1.224 47 D CA 0.178 54.109 54.000 -0.115 0.000 0.879 47 D CB 0.405 41.132 40.800 -0.121 0.000 1.057 47 D HN 0.524 nan 8.370 nan 0.000 0.491 48 L N 2.573 123.675 121.223 -0.201 0.000 2.591 48 L HA 0.095 4.435 4.340 -0.000 0.000 0.228 48 L C 1.177 177.932 176.870 -0.193 0.000 1.133 48 L CA -0.273 54.353 54.840 -0.356 0.000 0.880 48 L CB -0.615 41.070 42.059 -0.623 0.000 1.033 48 L HN 0.356 nan 8.230 nan 0.000 0.450 49 S N -1.598 114.044 115.700 -0.097 0.000 2.587 49 S HA -0.035 4.435 4.470 -0.000 0.000 0.260 49 S C 0.118 174.747 174.600 0.049 0.000 1.353 49 S CA -0.476 57.712 58.200 -0.020 0.000 0.995 49 S CB 0.355 63.542 63.200 -0.022 0.000 0.912 49 S HN 0.257 nan 8.310 nan 0.000 0.568 50 H N -0.195 118.861 119.070 -0.024 0.000 2.610 50 H HA 0.438 4.994 4.556 -0.000 0.000 0.336 50 H C 1.390 176.712 175.328 -0.010 0.000 1.087 50 H CA 0.682 56.727 56.048 -0.005 0.000 1.405 50 H CB 0.363 30.129 29.762 0.005 0.000 1.460 50 H HN 1.032 nan 8.280 nan 0.000 0.538 51 G N 3.006 111.539 108.800 -0.446 0.000 2.307 51 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.210 51 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.210 51 G C 0.434 175.236 174.900 -0.164 0.000 1.005 51 G CA 0.163 45.051 45.100 -0.354 0.000 0.634 51 G HN 0.769 nan 8.290 nan 0.000 0.496 52 S N 1.012 116.650 115.700 -0.104 0.000 2.643 52 S HA 0.341 4.811 4.470 -0.000 0.000 0.310 52 S C 1.751 176.308 174.600 -0.071 0.000 1.253 52 S CA 1.021 59.170 58.200 -0.084 0.000 1.047 52 S CB 0.835 63.989 63.200 -0.077 0.000 0.767 52 S HN 1.770 nan 8.310 nan 0.000 0.498 53 A N 4.329 127.097 122.820 -0.088 0.000 2.030 53 A HA 0.072 4.392 4.320 -0.000 0.000 0.215 53 A C 2.091 179.623 177.584 -0.087 0.000 1.164 53 A CA 0.680 52.675 52.037 -0.070 0.000 0.697 53 A CB -0.357 18.600 19.000 -0.071 0.000 0.827 53 A HN 0.920 nan 8.150 nan 0.000 0.457 54 Q N -0.298 119.389 119.800 -0.187 0.000 2.079 54 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 54 Q C 1.877 177.810 176.000 -0.112 0.000 0.974 54 Q CA 1.575 57.161 55.803 -0.362 0.000 0.840 54 Q CB -0.204 28.027 28.738 -0.846 0.000 0.898 54 Q HN 0.457 nan 8.270 nan 0.000 0.430 55 V N 1.018 120.931 119.914 -0.001 0.000 2.913 55 V HA -0.196 3.924 4.120 -0.000 0.000 0.260 55 V C 1.894 178.117 176.094 0.215 0.000 1.098 55 V CA 1.457 63.879 62.300 0.204 0.000 1.121 55 V CB -0.302 31.606 31.823 0.142 0.000 0.714 55 V HN 0.251 nan 8.190 nan 0.000 0.487 56 K N 0.030 120.503 120.400 0.123 0.000 2.099 56 K HA 0.063 4.383 4.320 -0.000 0.000 0.203 56 K C 2.301 178.975 176.600 0.124 0.000 1.047 56 K CA 0.977 57.329 56.287 0.109 0.000 0.963 56 K CB -0.459 32.071 32.500 0.050 0.000 0.759 56 K HN 0.472 nan 8.250 nan 0.000 0.451 57 G N 0.521 109.387 108.800 0.110 0.000 2.446 57 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 57 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 57 G C 1.336 176.369 174.900 0.222 0.000 1.168 57 G CA 1.409 46.586 45.100 0.127 0.000 0.771 57 G HN 0.336 nan 8.290 nan 0.000 0.551 58 H N 0.897 120.099 119.070 0.221 0.000 2.353 58 H HA -0.016 4.540 4.556 -0.000 0.000 0.300 58 H C 2.716 178.181 175.328 0.228 0.000 1.090 58 H CA 1.833 58.064 56.048 0.304 0.000 1.327 58 H CB -0.677 29.394 29.762 0.515 0.000 1.383 58 H HN 0.235 nan 8.280 nan 0.000 0.508 59 G N 0.353 109.256 108.800 0.172 0.000 2.462 59 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 59 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 59 G C 1.700 176.636 174.900 0.059 0.000 1.121 59 G CA 0.781 45.930 45.100 0.081 0.000 0.758 59 G HN 0.426 nan 8.290 nan 0.000 0.559 60 K N 0.552 120.997 120.400 0.075 0.000 2.155 60 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 60 K C 2.298 178.936 176.600 0.063 0.000 1.052 60 K CA 0.908 57.234 56.287 0.064 0.000 0.948 60 K CB -0.113 32.424 32.500 0.062 0.000 0.728 60 K HN 0.235 nan 8.250 nan 0.000 0.448 61 K N 0.078 120.508 120.400 0.051 0.000 2.228 61 K HA -0.018 4.302 4.320 -0.000 0.000 0.202 61 K C 1.856 178.465 176.600 0.016 0.000 1.051 61 K CA 0.647 56.964 56.287 0.050 0.000 0.960 61 K CB 0.245 32.800 32.500 0.092 0.000 0.743 61 K HN -0.051 nan 8.250 nan 0.000 0.458 62 V N 1.170 121.051 119.914 -0.055 0.000 2.719 62 V HA -0.137 3.983 4.120 -0.000 0.000 0.252 62 V C 2.189 178.339 176.094 0.094 0.000 1.065 62 V CA 1.753 64.042 62.300 -0.019 0.000 1.086 62 V CB -0.196 31.584 31.823 -0.070 0.000 0.700 62 V HN 0.307 nan 8.190 nan 0.000 0.467 63 A N -0.245 122.652 122.820 0.129 0.000 1.897 63 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 63 A C 1.979 179.714 177.584 0.253 0.000 1.181 63 A CA 1.691 53.872 52.037 0.240 0.000 0.620 63 A CB -0.496 18.607 19.000 0.171 0.000 0.821 63 A HN 0.483 nan 8.150 nan 0.000 0.443 64 D N 0.197 120.694 120.400 0.162 0.000 2.144 64 D HA -0.054 4.586 4.640 -0.000 0.000 0.199 64 D C 2.137 178.525 176.300 0.147 0.000 0.984 64 D CA 1.500 55.589 54.000 0.149 0.000 0.834 64 D CB -0.277 40.587 40.800 0.108 0.000 0.955 64 D HN 0.421 nan 8.370 nan 0.000 0.465 65 A N 0.116 123.011 122.820 0.124 0.000 1.968 65 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 65 A C 2.255 179.894 177.584 0.091 0.000 1.169 65 A CA 0.530 52.627 52.037 0.100 0.000 0.638 65 A CB -0.479 18.571 19.000 0.084 0.000 0.812 65 A HN 0.205 nan 8.150 nan 0.000 0.446 66 L N -0.718 120.562 121.223 0.094 0.000 2.395 66 L HA -0.058 4.282 4.340 -0.000 0.000 0.218 66 L C 2.362 179.226 176.870 -0.010 0.000 1.130 66 L CA 1.213 56.063 54.840 0.017 0.000 0.826 66 L CB -0.340 41.668 42.059 -0.086 0.000 0.941 66 L HN 0.315 nan 8.230 nan 0.000 0.451 67 T N -1.096 113.565 114.554 0.179 0.000 2.894 67 T HA -0.089 4.261 4.350 -0.000 0.000 0.258 67 T C 1.724 176.523 174.700 0.166 0.000 1.043 67 T CA 1.032 63.291 62.100 0.265 0.000 1.141 67 T CB -0.132 68.960 68.868 0.372 0.000 0.873 67 T HN 0.219 nan 8.240 nan 0.000 0.449 68 N N 1.898 120.697 118.700 0.164 0.000 2.142 68 N HA -0.012 4.727 4.740 -0.000 0.000 0.186 68 N C 1.941 177.580 175.510 0.215 0.000 1.023 68 N CA 1.572 54.739 53.050 0.195 0.000 0.852 68 N CB -0.479 38.101 38.487 0.155 0.000 0.998 68 N HN 0.337 nan 8.380 nan 0.000 0.424 69 A N 0.195 123.111 122.820 0.159 0.000 1.877 69 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 69 A C 2.464 180.165 177.584 0.194 0.000 1.186 69 A CA 1.791 53.938 52.037 0.183 0.000 0.620 69 A CB -0.950 18.146 19.000 0.161 0.000 0.822 69 A HN 0.169 nan 8.150 nan 0.000 0.443 70 V N -0.196 119.758 119.914 0.067 0.000 2.490 70 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 70 V C 2.975 179.032 176.094 -0.062 0.000 1.061 70 V CA 1.793 64.007 62.300 -0.143 0.000 1.064 70 V CB -1.146 30.489 31.823 -0.313 0.000 0.670 70 V HN 0.615 nan 8.190 nan 0.000 0.461 71 A N -1.433 121.380 122.820 -0.012 0.000 1.969 71 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 71 A C 1.559 178.941 177.584 -0.338 0.000 1.169 71 A CA 1.170 53.129 52.037 -0.131 0.000 0.635 71 A CB -0.377 18.575 19.000 -0.081 0.000 0.810 71 A HN 0.683 nan 8.150 nan 0.000 0.445 72 H N -1.050 118.041 119.070 0.035 0.000 2.534 72 H HA 0.225 4.781 4.556 -0.000 0.000 0.250 72 H C 1.063 176.417 175.328 0.043 0.000 1.256 72 H CA 0.010 56.078 56.048 0.034 0.000 1.000 72 H CB 0.516 30.299 29.762 0.035 0.000 1.801 72 H HN 0.200 nan 8.280 nan 0.000 0.569 73 V N 0.734 120.698 119.914 0.083 0.000 2.568 73 V HA -0.192 3.928 4.120 -0.000 0.000 0.253 73 V C 1.228 177.370 176.094 0.080 0.000 1.072 73 V CA 2.019 64.373 62.300 0.090 0.000 1.084 73 V CB 0.079 31.914 31.823 0.021 0.000 0.676 73 V HN 0.527 nan 8.190 nan 0.000 0.469 74 D N -0.892 119.547 120.400 0.065 0.000 2.339 74 D HA 0.024 4.664 4.640 -0.000 0.000 0.217 74 D C 0.345 176.685 176.300 0.066 0.000 1.050 74 D CA 0.588 54.620 54.000 0.054 0.000 0.856 74 D CB 0.467 41.291 40.800 0.039 0.000 0.922 74 D HN 0.546 nan 8.370 nan 0.000 0.518 75 D N -0.160 120.297 120.400 0.095 0.000 3.007 75 D HA 0.153 4.793 4.640 -0.000 0.000 0.363 75 D C 1.476 177.817 176.300 0.067 0.000 1.474 75 D CA -0.093 53.954 54.000 0.079 0.000 0.767 75 D CB 0.250 41.109 40.800 0.098 0.000 1.227 75 D HN -0.202 nan 8.370 nan 0.000 0.471 76 M N 0.070 119.709 119.600 0.066 0.000 2.108 76 M HA -0.044 4.436 4.480 -0.000 0.000 0.261 76 M C -0.864 175.438 176.300 0.004 0.000 1.066 76 M CA 1.743 57.069 55.300 0.044 0.000 1.107 76 M CB -0.982 31.637 32.600 0.031 0.000 1.356 76 M HN 0.096 nan 8.290 nan 0.000 0.406 77 P HA -0.088 nan 4.420 nan 0.000 0.223 77 P C 0.187 177.477 177.300 -0.016 0.000 1.144 77 P CA 1.229 64.320 63.100 -0.015 0.000 0.783 77 P CB -0.109 31.583 31.700 -0.013 0.000 0.771 78 N N -1.510 117.180 118.700 -0.017 0.000 2.454 78 N HA 0.090 4.830 4.740 -0.000 0.000 0.177 78 N C 1.594 177.070 175.510 -0.057 0.000 1.049 78 N CA 0.422 53.453 53.050 -0.032 0.000 0.887 78 N CB -0.204 38.264 38.487 -0.032 0.000 1.095 78 N HN -0.039 nan 8.380 nan 0.000 0.446 79 A N 0.260 123.037 122.820 -0.071 0.000 2.067 79 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 79 A C 1.534 179.096 177.584 -0.036 0.000 1.156 79 A CA 0.778 52.752 52.037 -0.104 0.000 0.683 79 A CB -0.102 18.825 19.000 -0.122 0.000 0.808 79 A HN 0.189 nan 8.150 nan 0.000 0.455 80 L N -1.212 120.000 121.223 -0.018 0.000 2.808 80 L HA 0.126 4.466 4.340 -0.000 0.000 0.246 80 L C 2.187 179.056 176.870 -0.001 0.000 1.153 80 L CA 0.441 55.278 54.840 -0.005 0.000 0.956 80 L CB 0.266 42.314 42.059 -0.020 0.000 1.270 80 L HN 0.399 nan 8.230 nan 0.000 0.528 81 S N 0.933 116.629 115.700 -0.006 0.000 2.370 81 S HA -0.254 4.216 4.470 -0.000 0.000 0.226 81 S C 2.222 176.835 174.600 0.021 0.000 1.033 81 S CA 1.765 59.966 58.200 0.001 0.000 1.011 81 S CB 0.097 63.293 63.200 -0.006 0.000 0.852 81 S HN 0.502 nan 8.310 nan 0.000 0.457 82 A N 1.518 124.352 122.820 0.023 0.000 1.892 82 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 82 A C 2.261 179.892 177.584 0.078 0.000 1.188 82 A CA 1.756 53.818 52.037 0.041 0.000 0.631 82 A CB -0.935 18.086 19.000 0.035 0.000 0.822 82 A HN 0.593 nan 8.150 nan 0.000 0.447 83 L N -0.161 121.122 121.223 0.099 0.000 2.093 83 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 83 L C 2.816 179.825 176.870 0.232 0.000 1.085 83 L CA 1.376 56.334 54.840 0.196 0.000 0.755 83 L CB -0.503 41.668 42.059 0.187 0.000 0.904 83 L HN 0.397 nan 8.230 nan 0.000 0.435 84 S N -0.037 115.717 115.700 0.091 0.000 2.382 84 S HA -0.203 4.267 4.470 -0.000 0.000 0.228 84 S C 1.364 175.993 174.600 0.048 0.000 1.027 84 S CA 1.667 59.892 58.200 0.041 0.000 0.991 84 S CB -0.394 62.800 63.200 -0.010 0.000 0.823 84 S HN 0.475 nan 8.310 nan 0.000 0.469 85 D N 1.089 121.542 120.400 0.089 0.000 2.224 85 D HA 0.015 4.655 4.640 -0.000 0.000 0.205 85 D C 1.761 178.138 176.300 0.129 0.000 0.965 85 D CA 0.296 54.395 54.000 0.165 0.000 0.852 85 D CB -0.165 40.708 40.800 0.122 0.000 0.947 85 D HN 0.257 nan 8.370 nan 0.000 0.494 86 L N -0.499 120.793 121.223 0.115 0.000 2.131 86 L HA -0.020 4.319 4.340 -0.000 0.000 0.206 86 L C 1.543 178.418 176.870 0.009 0.000 1.087 86 L CA 1.844 56.721 54.840 0.062 0.000 0.767 86 L CB -0.298 41.799 42.059 0.063 0.000 0.917 86 L HN -0.011 nan 8.230 nan 0.000 0.441 87 H N -0.523 118.546 119.070 -0.002 0.000 2.403 87 H HA 0.212 4.768 4.556 -0.000 0.000 0.298 87 H C 2.134 177.398 175.328 -0.107 0.000 1.059 87 H CA 1.343 57.411 56.048 0.034 0.000 1.363 87 H CB -0.230 29.684 29.762 0.254 0.000 1.410 87 H HN 0.488 nan 8.280 nan 0.000 0.528 88 A N 0.347 122.951 122.820 -0.358 0.000 1.878 88 A HA -0.092 4.228 4.320 -0.000 0.000 0.213 88 A C 1.742 178.875 177.584 -0.752 0.000 1.192 88 A CA 1.138 52.466 52.037 -1.181 0.000 0.619 88 A CB -0.279 17.636 19.000 -1.807 0.000 0.837 88 A HN 0.409 nan 8.150 nan 0.000 0.446 89 H N -0.769 118.152 119.070 -0.248 0.000 2.329 89 H HA 0.059 4.615 4.556 -0.000 0.000 0.306 89 H C 1.811 177.086 175.328 -0.090 0.000 1.062 89 H CA 1.527 57.490 56.048 -0.143 0.000 1.364 89 H CB -0.093 29.603 29.762 -0.110 0.000 1.409 89 H HN 0.416 nan 8.280 nan 0.000 0.519 90 K N 0.618 121.028 120.400 0.016 0.000 2.314 90 K HA 0.067 4.387 4.320 -0.000 0.000 0.198 90 K C 1.841 178.408 176.600 -0.055 0.000 1.045 90 K CA 0.194 56.471 56.287 -0.016 0.000 0.988 90 K CB 0.455 32.942 32.500 -0.022 0.000 0.783 90 K HN 0.143 nan 8.250 nan 0.000 0.484 91 L N -0.560 120.617 121.223 -0.077 0.000 2.467 91 L HA 0.183 4.523 4.340 -0.000 0.000 0.213 91 L C 0.422 177.282 176.870 -0.018 0.000 1.053 91 L CA -0.017 54.767 54.840 -0.093 0.000 0.847 91 L CB 0.115 42.059 42.059 -0.193 0.000 1.075 91 L HN 0.052 nan 8.230 nan 0.000 0.479 92 R N -0.106 120.401 120.500 0.011 0.000 3.525 92 R HA -0.129 4.211 4.340 -0.000 0.000 0.276 92 R C -0.401 176.030 176.300 0.219 0.000 1.116 92 R CA -0.077 56.095 56.100 0.119 0.000 0.745 92 R CB -2.370 27.983 30.300 0.087 0.000 1.185 92 R HN 0.073 nan 8.270 nan 0.000 0.454 93 V N 2.011 122.020 119.914 0.159 0.000 2.421 93 V HA -0.021 4.099 4.120 -0.000 0.000 0.271 93 V C 1.150 177.283 176.094 0.064 0.000 1.031 93 V CA -0.041 62.183 62.300 -0.127 0.000 1.032 93 V CB 0.968 32.559 31.823 -0.387 0.000 1.009 93 V HN 0.181 nan 8.190 nan 0.000 0.477 94 D N 7.769 128.197 120.400 0.047 0.000 2.662 94 D HA -0.057 4.583 4.640 -0.000 0.000 0.233 94 D C -1.403 174.881 176.300 -0.027 0.000 1.129 94 D CA -0.711 53.298 54.000 0.015 0.000 0.851 94 D CB 1.517 42.400 40.800 0.138 0.000 1.152 94 D HN 0.308 nan 8.370 nan 0.000 0.507 95 P HA -0.173 nan 4.420 nan 0.000 0.219 95 P C 1.274 178.567 177.300 -0.013 0.000 1.144 95 P CA 0.802 63.771 63.100 -0.219 0.000 0.806 95 P CB 0.106 31.551 31.700 -0.425 0.000 0.771 96 V N -4.566 115.342 119.914 -0.011 0.000 3.510 96 V HA 0.052 4.171 4.120 -0.000 0.000 0.270 96 V C 1.533 177.636 176.094 0.015 0.000 1.201 96 V CA 1.228 63.523 62.300 -0.007 0.000 1.166 96 V CB -1.095 30.711 31.823 -0.028 0.000 0.825 96 V HN 0.080 nan 8.190 nan 0.000 0.484 97 N N 0.411 119.158 118.700 0.078 0.000 2.402 97 N HA 0.115 4.855 4.740 -0.000 0.000 0.174 97 N C 1.445 176.933 175.510 -0.036 0.000 1.027 97 N CA 1.140 54.190 53.050 0.001 0.000 0.891 97 N CB -0.129 38.325 38.487 -0.055 0.000 1.016 97 N HN 0.578 nan 8.380 nan 0.000 0.439 98 F N 2.167 122.059 119.950 -0.098 0.000 2.216 98 F HA -0.027 4.500 4.527 -0.000 0.000 0.300 98 F C 2.439 178.190 175.800 -0.081 0.000 1.085 98 F CA 0.855 58.801 58.000 -0.090 0.000 1.326 98 F CB -0.301 38.626 39.000 -0.121 0.000 1.027 98 F HN -0.027 nan 8.300 nan 0.000 0.497 99 K N 0.832 121.291 120.400 0.098 0.000 2.209 99 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 99 K C 1.846 178.427 176.600 -0.031 0.000 1.048 99 K CA 1.047 57.342 56.287 0.014 0.000 0.940 99 K CB -0.184 32.295 32.500 -0.036 0.000 0.729 99 K HN 0.336 nan 8.250 nan 0.000 0.451 100 L N 0.510 121.675 121.223 -0.096 0.000 2.131 100 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 100 L C 2.414 179.291 176.870 0.011 0.000 1.087 100 L CA 0.247 54.960 54.840 -0.211 0.000 0.767 100 L CB -0.348 41.499 42.059 -0.354 0.000 0.917 100 L HN 0.209 nan 8.230 nan 0.000 0.441 101 L N -0.368 120.859 121.223 0.007 0.000 2.044 101 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 101 L C 2.574 179.484 176.870 0.066 0.000 1.075 101 L CA 1.658 56.512 54.840 0.022 0.000 0.747 101 L CB -0.529 41.502 42.059 -0.046 0.000 0.903 101 L HN 0.045 nan 8.230 nan 0.000 0.435 102 S N -1.249 114.496 115.700 0.076 0.000 2.420 102 S HA -0.260 4.210 4.470 -0.000 0.000 0.237 102 S C 1.919 176.608 174.600 0.147 0.000 1.023 102 S CA 1.347 59.604 58.200 0.096 0.000 0.991 102 S CB -0.707 62.542 63.200 0.083 0.000 0.792 102 S HN 0.666 nan 8.310 nan 0.000 0.488 103 H N -0.183 118.939 119.070 0.086 0.000 2.343 103 H HA -0.025 4.531 4.556 -0.000 0.000 0.303 103 H C 1.976 177.377 175.328 0.122 0.000 1.068 103 H CA 1.505 57.627 56.048 0.123 0.000 1.359 103 H CB -0.211 29.641 29.762 0.149 0.000 1.402 103 H HN 0.402 nan 8.280 nan 0.000 0.515 104 C N 0.940 120.234 119.300 -0.010 0.000 2.440 104 C HA -0.074 4.386 4.460 -0.000 0.000 0.278 104 C C 3.000 177.935 174.990 -0.091 0.000 1.295 104 C CA 0.448 59.406 59.018 -0.100 0.000 1.738 104 C CB -1.080 26.675 27.740 0.025 0.000 1.987 104 C HN 0.548 nan 8.230 nan 0.000 0.492 105 L N 0.006 121.224 121.223 -0.008 0.000 2.017 105 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 105 L C 2.471 179.345 176.870 0.006 0.000 1.073 105 L CA 1.360 56.224 54.840 0.041 0.000 0.745 105 L CB -0.369 41.749 42.059 0.098 0.000 0.894 105 L HN 0.237 nan 8.230 nan 0.000 0.432 106 L N -0.956 120.261 121.223 -0.010 0.000 2.046 106 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 106 L C 2.350 179.051 176.870 -0.282 0.000 1.077 106 L CA 1.525 56.339 54.840 -0.044 0.000 0.747 106 L CB -0.530 41.592 42.059 0.105 0.000 0.896 106 L HN 0.025 nan 8.230 nan 0.000 0.432 107 V N -1.138 118.595 119.914 -0.301 0.000 2.343 107 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 107 V C 2.406 178.302 176.094 -0.330 0.000 1.051 107 V CA 2.137 64.231 62.300 -0.343 0.000 1.036 107 V CB -0.819 30.799 31.823 -0.342 0.000 0.654 107 V HN 0.485 nan 8.190 nan 0.000 0.451 108 T N 0.244 114.655 114.554 -0.239 0.000 2.849 108 T HA -0.093 4.257 4.350 -0.000 0.000 0.270 108 T C 1.655 176.213 174.700 -0.237 0.000 1.066 108 T CA 1.292 63.278 62.100 -0.189 0.000 1.130 108 T CB -0.209 68.610 68.868 -0.082 0.000 0.864 108 T HN 0.343 nan 8.240 nan 0.000 0.481 109 L N -0.021 121.031 121.223 -0.285 0.000 2.477 109 L HA 0.276 4.616 4.340 -0.000 0.000 0.220 109 L C 2.666 179.178 176.870 -0.596 0.000 1.106 109 L CA 0.307 54.968 54.840 -0.298 0.000 0.851 109 L CB -0.301 41.682 42.059 -0.125 0.000 0.994 109 L HN 0.162 nan 8.230 nan 0.000 0.462 110 A N -0.057 122.254 122.820 -0.847 0.000 2.169 110 A HA 0.214 4.534 4.320 -0.000 0.000 0.212 110 A C 2.316 179.639 177.584 -0.435 0.000 1.153 110 A CA 1.107 52.608 52.037 -0.892 0.000 0.756 110 A CB -0.178 18.321 19.000 -0.835 0.000 0.813 110 A HN 0.316 nan 8.150 nan 0.000 0.471 111 A N -1.364 121.202 122.820 -0.424 0.000 2.044 111 A HA 0.157 4.477 4.320 -0.000 0.000 0.213 111 A C 1.719 178.961 177.584 -0.570 0.000 1.169 111 A CA 1.225 52.986 52.037 -0.460 0.000 0.724 111 A CB -0.363 18.324 19.000 -0.523 0.000 0.840 111 A HN 0.599 nan 8.150 nan 0.000 0.463 112 H N -1.148 117.716 119.070 -0.343 0.000 2.681 112 H HA 0.374 4.930 4.556 -0.000 0.000 0.268 112 H C -0.048 175.184 175.328 -0.160 0.000 0.967 112 H CA 0.319 56.187 56.048 -0.301 0.000 1.233 112 H CB 0.397 29.823 29.762 -0.560 0.000 1.445 112 H HN 0.269 nan 8.280 nan 0.000 0.494 113 L N 2.623 123.823 121.223 -0.040 0.000 2.599 113 L HA 0.286 4.626 4.340 -0.000 0.000 0.241 113 L C -1.866 175.032 176.870 0.046 0.000 1.207 113 L CA -1.245 53.612 54.840 0.029 0.000 0.987 113 L CB 1.083 43.196 42.059 0.091 0.000 1.318 113 L HN 0.067 nan 8.230 nan 0.000 0.458 114 P HA -0.099 nan 4.420 nan 0.000 0.220 114 P C 1.388 178.734 177.300 0.076 0.000 1.152 114 P CA 0.996 64.123 63.100 0.044 0.000 0.812 114 P CB 0.672 32.370 31.700 -0.002 0.000 0.792 115 A N 1.502 124.357 122.820 0.060 0.000 1.872 115 A HA -0.146 4.174 4.320 -0.000 0.000 0.214 115 A C 2.172 179.802 177.584 0.077 0.000 1.187 115 A CA 1.471 53.541 52.037 0.056 0.000 0.614 115 A CB -0.882 18.142 19.000 0.040 0.000 0.826 115 A HN 0.161 nan 8.150 nan 0.000 0.442 116 E N -0.772 119.489 120.200 0.101 0.000 2.158 116 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 116 E C 0.595 177.294 176.600 0.165 0.000 0.982 116 E CA 0.198 56.669 56.400 0.119 0.000 0.823 116 E CB -0.644 29.128 29.700 0.121 0.000 0.766 116 E HN 0.489 nan 8.360 nan 0.000 0.468 117 F N 4.479 124.447 119.950 0.030 0.000 2.575 117 F HA 0.008 4.535 4.527 -0.000 0.000 0.380 117 F C 0.489 176.316 175.800 0.045 0.000 1.153 117 F CA -0.204 57.813 58.000 0.029 0.000 1.360 117 F CB -0.781 38.211 39.000 -0.014 0.000 1.722 117 F HN -0.181 nan 8.300 nan 0.000 0.647 118 T N -0.177 114.338 114.554 -0.065 0.000 2.788 118 T HA 0.205 4.554 4.350 -0.000 0.000 0.287 118 T C -1.441 173.156 174.700 -0.172 0.000 1.007 118 T CA -1.523 60.534 62.100 -0.072 0.000 1.005 118 T CB 1.060 69.912 68.868 -0.026 0.000 1.012 118 T HN 0.040 nan 8.240 nan 0.000 0.530 119 P HA -0.049 nan 4.420 nan 0.000 0.218 119 P C 1.567 178.803 177.300 -0.107 0.000 1.148 119 P CA 1.458 64.502 63.100 -0.094 0.000 0.822 119 P CB -0.278 31.392 31.700 -0.051 0.000 0.784 120 A N -0.861 121.911 122.820 -0.080 0.000 1.873 120 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 120 A C 2.342 179.891 177.584 -0.059 0.000 1.186 120 A CA 1.559 53.561 52.037 -0.059 0.000 0.616 120 A CB -1.555 17.423 19.000 -0.035 0.000 0.823 120 A HN 0.020 nan 8.150 nan 0.000 0.442 121 V N -0.353 119.516 119.914 -0.076 0.000 2.427 121 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 121 V C 2.382 178.424 176.094 -0.087 0.000 1.051 121 V CA 2.266 64.534 62.300 -0.054 0.000 1.048 121 V CB -0.961 30.846 31.823 -0.026 0.000 0.666 121 V HN 0.849 nan 8.190 nan 0.000 0.456 122 H N 0.120 118.906 119.070 -0.473 0.000 2.290 122 H HA -0.205 4.351 4.556 -0.000 0.000 0.298 122 H C 2.269 177.503 175.328 -0.156 0.000 1.087 122 H CA 1.593 57.278 56.048 -0.605 0.000 1.291 122 H CB 0.059 29.341 29.762 -0.801 0.000 1.369 122 H HN 0.422 nan 8.280 nan 0.000 0.492 123 A N 0.213 123.006 122.820 -0.046 0.000 1.883 123 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 123 A C 2.573 180.178 177.584 0.036 0.000 1.186 123 A CA 1.914 53.919 52.037 -0.054 0.000 0.624 123 A CB -0.830 18.116 19.000 -0.089 0.000 0.822 123 A HN 0.536 nan 8.150 nan 0.000 0.444 124 S N -0.159 115.565 115.700 0.040 0.000 2.419 124 S HA -0.050 4.420 4.470 -0.000 0.000 0.233 124 S C 1.679 176.359 174.600 0.134 0.000 1.016 124 S CA 1.281 59.520 58.200 0.066 0.000 0.974 124 S CB -0.355 62.868 63.200 0.040 0.000 0.786 124 S HN 0.492 nan 8.310 nan 0.000 0.492 125 L N 0.739 122.068 121.223 0.176 0.000 2.240 125 L HA -0.008 4.331 4.340 -0.000 0.000 0.211 125 L C 2.094 179.130 176.870 0.277 0.000 1.106 125 L CA 0.994 55.995 54.840 0.270 0.000 0.793 125 L CB -0.304 41.955 42.059 0.334 0.000 0.927 125 L HN 0.250 nan 8.230 nan 0.000 0.446 126 D N -0.296 120.247 120.400 0.238 0.000 2.323 126 D HA -0.113 4.527 4.640 -0.000 0.000 0.209 126 D C 2.082 178.451 176.300 0.115 0.000 0.973 126 D CA 0.786 54.900 54.000 0.190 0.000 0.874 126 D CB 0.399 41.298 40.800 0.165 0.000 0.930 126 D HN 0.112 nan 8.370 nan 0.000 0.521 127 K N -0.612 119.858 120.400 0.117 0.000 2.029 127 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 127 K C 1.844 178.503 176.600 0.098 0.000 1.042 127 K CA 0.471 56.807 56.287 0.083 0.000 0.949 127 K CB -0.378 32.169 32.500 0.077 0.000 0.740 127 K HN 0.089 nan 8.250 nan 0.000 0.442 128 F N 2.668 122.618 119.950 0.001 0.000 2.111 128 F HA -0.263 4.263 4.527 -0.000 0.000 0.300 128 F C 1.697 177.478 175.800 -0.032 0.000 1.088 128 F CA 1.583 59.568 58.000 -0.025 0.000 1.243 128 F CB -0.375 38.600 39.000 -0.042 0.000 0.996 128 F HN -0.067 nan 8.300 nan 0.000 0.483 129 L N -0.502 120.587 121.223 -0.223 0.000 2.109 129 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 129 L C 2.783 179.534 176.870 -0.198 0.000 1.086 129 L CA 0.905 55.557 54.840 -0.312 0.000 0.760 129 L CB -1.176 40.834 42.059 -0.081 0.000 0.910 129 L HN 0.238 nan 8.230 nan 0.000 0.437 130 A N 0.253 123.013 122.820 -0.099 0.000 1.933 130 A HA -0.176 4.143 4.320 -0.000 0.000 0.218 130 A C 2.485 179.994 177.584 -0.124 0.000 1.175 130 A CA 1.972 53.960 52.037 -0.082 0.000 0.628 130 A CB -0.510 18.467 19.000 -0.039 0.000 0.814 130 A HN 0.479 nan 8.150 nan 0.000 0.444 131 S N -0.212 115.406 115.700 -0.137 0.000 2.406 131 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 131 S C 1.745 176.226 174.600 -0.198 0.000 1.020 131 S CA 1.190 59.309 58.200 -0.135 0.000 0.965 131 S CB -0.646 62.507 63.200 -0.078 0.000 0.798 131 S HN 0.276 nan 8.310 nan 0.000 0.488 132 V N 2.517 122.245 119.914 -0.310 0.000 2.270 132 V HA -0.161 3.959 4.120 -0.000 0.000 0.245 132 V C 2.673 178.625 176.094 -0.238 0.000 1.043 132 V CA 2.077 64.190 62.300 -0.312 0.000 1.014 132 V CB -1.212 30.345 31.823 -0.443 0.000 0.645 132 V HN 0.497 nan 8.190 nan 0.000 0.447 133 S N 0.050 115.621 115.700 -0.215 0.000 2.372 133 S HA -0.280 4.190 4.470 -0.000 0.000 0.227 133 S C 2.029 176.389 174.600 -0.400 0.000 1.044 133 S CA 2.172 60.202 58.200 -0.284 0.000 1.050 133 S CB -0.702 62.400 63.200 -0.162 0.000 0.901 133 S HN 0.691 nan 8.310 nan 0.000 0.447 134 T N 2.316 116.714 114.554 -0.260 0.000 2.635 134 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 134 T C 1.961 176.540 174.700 -0.202 0.000 1.040 134 T CA 1.539 63.510 62.100 -0.215 0.000 1.156 134 T CB -0.641 68.142 68.868 -0.142 0.000 0.863 134 T HN 0.213 nan 8.240 nan 0.000 0.430 135 V N 1.721 121.530 119.914 -0.175 0.000 2.392 135 V HA -0.122 3.998 4.120 -0.000 0.000 0.249 135 V C 2.399 178.399 176.094 -0.156 0.000 1.059 135 V CA 1.430 63.650 62.300 -0.133 0.000 1.051 135 V CB -0.692 31.063 31.823 -0.112 0.000 0.658 135 V HN 0.485 nan 8.190 nan 0.000 0.455 136 L N 0.500 121.569 121.223 -0.256 0.000 2.465 136 L HA -0.053 4.287 4.340 -0.000 0.000 0.224 136 L C 2.196 178.911 176.870 -0.258 0.000 1.145 136 L CA 1.751 56.412 54.840 -0.299 0.000 0.834 136 L CB -0.898 40.920 42.059 -0.402 0.000 0.944 136 L HN 0.604 nan 8.230 nan 0.000 0.451 137 T N -6.553 107.836 114.554 -0.274 0.000 3.054 137 T HA 0.111 4.461 4.350 -0.000 0.000 0.255 137 T C 1.736 176.493 174.700 0.096 0.000 1.035 137 T CA 0.173 62.251 62.100 -0.036 0.000 0.941 137 T CB 0.434 69.054 68.868 -0.414 0.000 1.026 137 T HN 0.026 nan 8.240 nan 0.000 0.533 138 S N 2.700 118.392 115.700 -0.014 0.000 2.372 138 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 138 S C 1.534 176.147 174.600 0.022 0.000 1.044 138 S CA 1.229 59.424 58.200 -0.008 0.000 1.050 138 S CB -0.281 62.902 63.200 -0.028 0.000 0.901 138 S HN 0.592 nan 8.310 nan 0.000 0.447 139 K N 0.282 120.676 120.400 -0.009 0.000 2.627 139 K HA 0.145 4.465 4.320 -0.000 0.000 0.212 139 K C 0.270 176.714 176.600 -0.261 0.000 1.041 139 K CA 0.003 56.252 56.287 -0.064 0.000 1.205 139 K CB -0.044 32.450 32.500 -0.011 0.000 0.936 139 K HN 0.428 nan 8.250 nan 0.000 0.489 140 Y N 1.474 121.691 120.300 -0.137 0.000 2.420 140 Y HA -0.073 4.477 4.550 -0.000 0.000 0.292 140 Y C 1.089 176.940 175.900 -0.081 0.000 1.119 140 Y CA 0.532 58.543 58.100 -0.148 0.000 1.229 140 Y CB 0.405 38.793 38.460 -0.119 0.000 1.026 140 Y HN 0.157 nan 8.280 nan 0.000 0.554 141 R N 0.000 120.546 120.500 0.076 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.135 56.100 0.058 0.000 0.921 141 R CB 0.000 30.337 30.300 0.061 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535