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 1q5r_1_I DATA FIRST_RESID -49 DATA SEQUENCE LSFGSNLSSF TDYLRGHAPE LLPENRXXXX XXXXXXXXXX XXXDLAPHGX DATA SEQUENCE TTIVALTYKG GVLLAGDRRA TQGNLIASRD VEAVYVTDEY SAAGIAGTAG DATA SEQUENCE IAIELVRLFA VELEHYEKIE GVPLTFDGKA NRLASMVRGN LGAAMQGLAV DATA SEQUENCE VPLLVGYDLD ADDESRAGRI VSYDVVGGRY EERAGYHAVG SGSLFAKSAL DATA SEQUENCE KKIYSPDSDE ETALRAAIES LYDAADDDSA TGGPDLTRGI YPTAVTITQA DATA SEQUENCE GAVHVSEETT SELARRIVA 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 -49 L HA 0.000 nan 4.340 nan 0.000 0.249 -49 L C 0.000 176.649 176.870 -0.368 0.000 1.165 -49 L CA 0.000 54.714 54.840 -0.210 0.000 0.813 -49 L CB 0.000 41.921 42.059 -0.231 0.000 0.961 -48 S N 2.815 118.367 115.700 -0.247 0.000 2.572 -48 S HA 0.369 4.839 4.470 -0.000 0.000 0.279 -48 S C 0.761 175.152 174.600 -0.347 0.000 1.341 -48 S CA 0.061 58.119 58.200 -0.238 0.000 1.043 -48 S CB 0.299 63.393 63.200 -0.178 0.000 0.887 -48 S HN 0.417 nan 8.310 nan 0.000 0.516 -47 F N 3.296 123.243 119.950 -0.005 0.000 2.773 -47 F HA 0.335 4.862 4.527 -0.000 0.000 0.304 -47 F C 1.661 177.450 175.800 -0.018 0.000 1.129 -47 F CA 0.712 58.707 58.000 -0.009 0.000 1.378 -47 F CB -0.592 38.419 39.000 0.018 0.000 1.095 -47 F HN 0.950 nan 8.300 nan 0.000 0.565 -46 G N 0.049 108.882 108.800 0.054 0.000 2.760 -46 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.246 -46 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.246 -46 G C -0.300 174.706 174.900 0.177 0.000 1.359 -46 G CA -0.512 44.606 45.100 0.029 0.000 0.861 -46 G HN 0.318 nan 8.290 nan 0.000 0.541 -45 S N -0.907 114.909 115.700 0.193 0.000 2.565 -45 S HA 0.254 4.724 4.470 -0.000 0.000 0.276 -45 S C 1.631 176.331 174.600 0.165 0.000 1.326 -45 S CA 0.688 59.010 58.200 0.204 0.000 1.045 -45 S CB 0.781 64.102 63.200 0.202 0.000 0.918 -45 S HN 0.845 nan 8.310 nan 0.000 0.505 -44 N N 2.457 121.242 118.700 0.142 0.000 2.289 -44 N HA -0.075 4.665 4.740 -0.000 0.000 0.184 -44 N C 0.702 176.277 175.510 0.109 0.000 1.016 -44 N CA 0.847 53.962 53.050 0.108 0.000 0.872 -44 N CB -0.082 38.458 38.487 0.089 0.000 0.973 -44 N HN 0.528 nan 8.380 nan 0.000 0.433 -43 L N 0.414 121.717 121.223 0.134 0.000 2.667 -43 L HA 0.254 4.594 4.340 -0.000 0.000 0.232 -43 L C 0.609 177.618 176.870 0.232 0.000 1.138 -43 L CA 0.283 55.218 54.840 0.159 0.000 0.921 -43 L CB 0.349 42.492 42.059 0.140 0.000 1.180 -43 L HN -0.087 nan 8.230 nan 0.000 0.487 -42 S N -0.965 114.866 115.700 0.218 0.000 3.672 -42 S HA -0.192 4.278 4.470 -0.000 0.000 0.319 -42 S C 0.583 175.436 174.600 0.422 0.000 1.151 -42 S CA 0.932 59.295 58.200 0.272 0.000 0.911 -42 S CB -1.568 61.702 63.200 0.115 0.000 0.939 -42 S HN 0.489 nan 8.310 nan 0.000 0.524 -41 S N -0.060 115.827 115.700 0.312 0.000 2.438 -41 S HA 0.606 5.076 4.470 -0.000 0.000 0.316 -41 S C 0.636 175.344 174.600 0.179 0.000 1.084 -41 S CA -0.726 57.631 58.200 0.261 0.000 1.107 -41 S CB 0.368 63.671 63.200 0.172 0.000 0.981 -41 S HN 0.328 nan 8.310 nan 0.000 0.466 -40 F N 4.745 124.664 119.950 -0.052 0.000 2.126 -40 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 -40 F C 2.231 178.042 175.800 0.018 0.000 1.096 -40 F CA 2.220 60.083 58.000 -0.228 0.000 1.255 -40 F CB -0.776 38.041 39.000 -0.306 0.000 0.997 -40 F HN 0.620 nan 8.300 nan 0.000 0.479 -39 T N -0.328 114.247 114.554 0.035 0.000 2.652 -39 T HA -0.278 4.072 4.350 -0.000 0.000 0.267 -39 T C 1.544 176.200 174.700 -0.072 0.000 1.039 -39 T CA 1.949 64.029 62.100 -0.032 0.000 1.153 -39 T CB -0.605 68.297 68.868 0.058 0.000 0.863 -39 T HN 0.355 nan 8.240 nan 0.000 0.428 -38 D N -0.466 119.938 120.400 0.007 0.000 2.221 -38 D HA -0.139 4.501 4.640 -0.000 0.000 0.204 -38 D C 1.706 178.023 176.300 0.028 0.000 0.982 -38 D CA 0.829 54.844 54.000 0.025 0.000 0.857 -38 D CB -0.174 40.672 40.800 0.076 0.000 0.934 -38 D HN 0.515 nan 8.370 nan 0.000 0.475 -37 Y N 0.722 120.945 120.300 -0.129 0.000 2.133 -37 Y HA -0.067 4.483 4.550 -0.000 0.000 0.287 -37 Y C 1.909 177.743 175.900 -0.110 0.000 1.134 -37 Y CA 1.415 59.444 58.100 -0.119 0.000 1.133 -37 Y CB -0.541 37.741 38.460 -0.296 0.000 0.987 -37 Y HN -0.015 nan 8.280 nan 0.000 0.502 -36 L N 0.133 121.083 121.223 -0.456 0.000 2.043 -36 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 -36 L C 2.593 179.292 176.870 -0.286 0.000 1.075 -36 L CA 1.807 56.376 54.840 -0.452 0.000 0.752 -36 L CB -0.668 41.181 42.059 -0.349 0.000 0.891 -36 L HN 0.124 nan 8.230 nan 0.000 0.432 -35 R N 0.823 121.209 120.500 -0.189 0.000 2.211 -35 R HA -0.144 4.196 4.340 -0.000 0.000 0.240 -35 R C 1.535 177.744 176.300 -0.152 0.000 1.144 -35 R CA 1.538 57.561 56.100 -0.129 0.000 0.992 -35 R CB -0.455 29.801 30.300 -0.074 0.000 0.869 -35 R HN 0.362 nan 8.270 nan 0.000 0.462 -34 G N -2.915 105.768 108.800 -0.194 0.000 3.695 -34 G HA2 0.093 4.053 3.960 -0.000 0.000 0.277 -34 G HA3 0.093 4.053 3.960 -0.000 0.000 0.277 -34 G C 0.264 174.792 174.900 -0.621 0.000 1.001 -34 G CA -0.247 44.675 45.100 -0.297 0.000 0.837 -34 G HN 0.388 nan 8.290 nan 0.000 0.492 -33 H N -0.941 117.895 119.070 -0.390 0.000 3.899 -33 H HA 0.333 4.889 4.556 -0.000 0.000 0.260 -33 H C 0.712 175.841 175.328 -0.332 0.000 1.122 -33 H CA 0.613 56.416 56.048 -0.409 0.000 1.165 -33 H CB 1.681 30.994 29.762 -0.748 0.000 1.503 -33 H HN 0.295 nan 8.280 nan 0.000 0.671 -32 A N 1.382 124.058 122.820 -0.240 0.000 3.455 -32 A HA 0.347 4.667 4.320 -0.000 0.000 0.225 -32 A C -2.306 175.193 177.584 -0.142 0.000 1.052 -32 A CA -0.715 51.225 52.037 -0.162 0.000 1.005 -32 A CB 0.260 19.172 19.000 -0.147 0.000 1.318 -32 A HN -0.100 nan 8.150 nan 0.000 0.639 -31 P HA -0.263 nan 4.420 nan 0.000 0.217 -31 P C 1.617 178.874 177.300 -0.072 0.000 1.148 -31 P CA 1.862 64.901 63.100 -0.101 0.000 0.834 -31 P CB 0.241 31.886 31.700 -0.091 0.000 0.783 -30 E N 0.235 120.398 120.200 -0.060 0.000 2.171 -30 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 -30 E C 1.787 178.369 176.600 -0.030 0.000 0.997 -30 E CA 1.256 57.632 56.400 -0.039 0.000 0.810 -30 E CB -1.409 28.272 29.700 -0.031 0.000 0.738 -30 E HN 0.332 nan 8.360 nan 0.000 0.467 -29 L N 0.564 121.765 121.223 -0.037 0.000 2.478 -29 L HA 0.103 4.443 4.340 -0.000 0.000 0.223 -29 L C 1.381 178.242 176.870 -0.015 0.000 1.140 -29 L CA 0.062 54.892 54.840 -0.017 0.000 0.842 -29 L CB -0.252 41.800 42.059 -0.012 0.000 0.953 -29 L HN 0.012 nan 8.230 nan 0.000 0.452 -28 L N 0.042 121.244 121.223 -0.034 0.000 2.418 -28 L HA 0.116 4.456 4.340 -0.000 0.000 0.265 -28 L C -1.174 175.685 176.870 -0.019 0.000 1.143 -28 L CA -1.533 53.290 54.840 -0.028 0.000 0.809 -28 L CB 0.368 42.402 42.059 -0.043 0.000 1.124 -28 L HN -0.199 nan 8.230 nan 0.000 0.456 -27 P HA -0.129 nan 4.420 nan 0.000 0.216 -27 P C 0.952 178.242 177.300 -0.017 0.000 1.153 -27 P CA 1.026 64.117 63.100 -0.015 0.000 0.848 -27 P CB 0.188 31.878 31.700 -0.018 0.000 0.787 -26 E N -0.273 119.915 120.200 -0.021 0.000 2.169 -26 E HA -0.201 4.149 4.350 -0.000 0.000 0.202 -26 E C 0.030 176.617 176.600 -0.021 0.000 1.016 -26 E CA 1.112 57.500 56.400 -0.021 0.000 0.817 -26 E CB -0.897 28.788 29.700 -0.025 0.000 0.736 -26 E HN 0.431 nan 8.360 nan 0.000 0.462 -25 N N 0.799 119.486 118.700 -0.023 0.000 2.485 -25 N HA 0.333 5.073 4.740 -0.000 0.000 0.243 -25 N C -0.495 175.005 175.510 -0.017 0.000 0.987 -25 N CA -0.213 52.824 53.050 -0.022 0.000 0.940 -25 N CB 1.260 39.730 38.487 -0.029 0.000 1.122 -25 N HN 0.051 nan 8.380 nan 0.000 0.509 -5 L N -1.196 120.069 121.223 0.071 0.000 2.640 -5 L HA 0.781 5.121 4.340 -0.000 0.000 0.230 -5 L C 0.692 177.584 176.870 0.037 0.000 1.123 -5 L CA 0.529 55.395 54.840 0.043 0.000 0.900 -5 L CB 0.415 42.493 42.059 0.031 0.000 1.146 -5 L HN 1.018 nan 8.230 nan 0.000 0.484 -4 A N -0.074 122.778 122.820 0.054 0.000 2.594 -4 A HA 0.780 5.100 4.320 -0.000 0.000 0.295 -4 A C -2.912 174.678 177.584 0.010 0.000 1.071 -4 A CA -1.254 50.800 52.037 0.029 0.000 0.685 -4 A CB 0.820 19.842 19.000 0.037 0.000 1.285 -4 A HN -0.061 nan 8.150 nan 0.000 0.405 -3 P HA 0.325 nan 4.420 nan 0.000 0.265 -3 P C -1.021 176.195 177.300 -0.139 0.000 1.187 -3 P CA 0.781 63.773 63.100 -0.180 0.000 0.766 -3 P CB 0.160 31.798 31.700 -0.102 0.000 0.820 -2 H N -0.427 118.654 119.070 0.019 0.000 2.690 -2 H HA 0.658 5.214 4.556 -0.000 0.000 0.368 -2 H C 0.812 176.156 175.328 0.027 0.000 1.150 -2 H CA -1.246 54.815 56.048 0.022 0.000 1.174 -2 H CB 0.078 29.851 29.762 0.018 0.000 1.684 -2 H HN 0.502 nan 8.280 nan 0.000 0.538 2 T N 1.574 116.164 114.554 0.060 0.000 2.884 2 T HA 0.613 4.963 4.350 -0.000 0.000 0.298 2 T C -0.135 174.601 174.700 0.059 0.000 0.998 2 T CA -0.200 61.936 62.100 0.059 0.000 1.124 2 T CB -0.266 68.637 68.868 0.059 0.000 0.931 2 T HN 0.540 nan 8.240 nan 0.000 0.531 3 I N 2.683 123.291 120.570 0.063 0.000 2.569 3 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 3 I C -0.699 175.463 176.117 0.076 0.000 1.088 3 I CA -1.097 60.248 61.300 0.076 0.000 1.047 3 I CB 2.223 40.280 38.000 0.095 0.000 1.237 3 I HN 0.284 nan 8.210 nan 0.000 0.421 4 V N 4.145 124.112 119.914 0.087 0.000 2.628 4 V HA 0.848 4.968 4.120 -0.000 0.000 0.306 4 V C -0.084 176.087 176.094 0.128 0.000 1.045 4 V CA -0.607 61.752 62.300 0.099 0.000 0.905 4 V CB 1.749 33.628 31.823 0.093 0.000 0.997 4 V HN 0.821 nan 8.190 nan 0.000 0.436 5 A N 4.657 127.567 122.820 0.149 0.000 2.359 5 A HA 0.927 5.247 4.320 -0.000 0.000 0.303 5 A C -1.383 176.303 177.584 0.169 0.000 1.066 5 A CA -0.387 51.749 52.037 0.165 0.000 0.730 5 A CB 1.075 20.177 19.000 0.170 0.000 1.211 5 A HN 0.655 nan 8.150 nan 0.000 0.439 6 L N 0.860 122.205 121.223 0.202 0.000 2.354 6 L HA 0.688 5.028 4.340 -0.000 0.000 0.269 6 L C 0.472 177.536 176.870 0.324 0.000 1.005 6 L CA -0.135 54.853 54.840 0.248 0.000 0.819 6 L CB 2.363 44.624 42.059 0.337 0.000 1.311 6 L HN 0.646 nan 8.230 nan 0.000 0.423 7 T N 1.531 116.281 114.554 0.327 0.000 2.867 7 T HA 0.734 5.084 4.350 -0.000 0.000 0.282 7 T C -1.256 173.689 174.700 0.409 0.000 1.000 7 T CA -0.120 62.126 62.100 0.243 0.000 1.042 7 T CB 0.567 69.518 68.868 0.138 0.000 0.973 7 T HN 0.500 nan 8.240 nan 0.000 0.465 8 Y N 1.082 121.474 120.300 0.152 0.000 2.725 8 Y HA 0.596 5.146 4.550 -0.000 0.000 0.333 8 Y C 0.887 176.831 175.900 0.073 0.000 1.242 8 Y CA -1.403 56.766 58.100 0.114 0.000 1.059 8 Y CB 0.378 38.903 38.460 0.109 0.000 1.306 8 Y HN 0.410 nan 8.280 nan 0.000 0.454 9 K N 0.999 121.538 120.400 0.232 0.000 2.005 9 K HA -0.185 4.135 4.320 -0.000 0.000 0.229 9 K C 1.839 178.454 176.600 0.026 0.000 1.050 9 K CA 3.017 59.379 56.287 0.125 0.000 0.994 9 K CB -1.196 31.410 32.500 0.177 0.000 0.736 9 K HN 1.053 nan 8.250 nan 0.000 0.448 10 G N -1.571 107.300 108.800 0.117 0.000 2.771 10 G HA2 0.020 3.980 3.960 -0.000 0.000 0.214 10 G HA3 0.020 3.980 3.960 -0.000 0.000 0.214 10 G C 1.010 175.863 174.900 -0.077 0.000 1.331 10 G CA 1.275 46.424 45.100 0.081 0.000 0.812 10 G HN 0.683 nan 8.290 nan 0.000 0.628 11 G N -1.649 106.849 108.800 -0.504 0.000 3.366 11 G HA2 0.572 4.532 3.960 -0.000 0.000 0.179 11 G HA3 0.572 4.532 3.960 -0.000 0.000 0.179 11 G C -0.868 173.567 174.900 -0.775 0.000 1.143 11 G CA 0.554 45.438 45.100 -0.359 0.000 0.810 11 G HN 1.163 nan 8.290 nan 0.000 0.697 12 V N -1.382 118.363 119.914 -0.281 0.000 3.141 12 V HA 0.913 5.033 4.120 -0.000 0.000 0.312 12 V C -0.803 175.457 176.094 0.277 0.000 1.157 12 V CA -0.921 61.372 62.300 -0.012 0.000 1.041 12 V CB 1.269 33.107 31.823 0.026 0.000 1.071 12 V HN 1.361 nan 8.190 nan 0.000 0.441 13 L N -0.268 121.150 121.223 0.326 0.000 2.469 13 L HA 0.882 5.222 4.340 -0.000 0.000 0.256 13 L C -1.382 175.607 176.870 0.198 0.000 1.006 13 L CA -0.731 54.272 54.840 0.271 0.000 0.832 13 L CB 2.064 44.298 42.059 0.291 0.000 1.421 13 L HN 0.702 nan 8.230 nan 0.000 0.410 14 L N 1.506 122.823 121.223 0.157 0.000 2.408 14 L HA 0.969 5.309 4.340 -0.000 0.000 0.268 14 L C -0.676 176.263 176.870 0.115 0.000 0.986 14 L CA -0.767 54.157 54.840 0.139 0.000 0.820 14 L CB 2.079 44.222 42.059 0.139 0.000 1.303 14 L HN 1.047 nan 8.230 nan 0.000 0.411 15 A N 2.122 125.006 122.820 0.107 0.000 2.374 15 A HA 0.890 5.210 4.320 -0.000 0.000 0.305 15 A C -0.523 177.109 177.584 0.080 0.000 1.053 15 A CA -0.329 51.761 52.037 0.088 0.000 0.726 15 A CB 1.839 20.890 19.000 0.086 0.000 1.229 15 A HN 0.734 nan 8.150 nan 0.000 0.431 16 G N 0.608 109.448 108.800 0.066 0.000 2.519 16 G HA2 0.533 4.493 3.960 -0.000 0.000 0.307 16 G HA3 0.533 4.493 3.960 -0.000 0.000 0.307 16 G C -1.003 173.919 174.900 0.037 0.000 1.266 16 G CA -0.395 44.740 45.100 0.057 0.000 0.970 16 G HN 0.654 nan 8.290 nan 0.000 0.481 17 D N -0.891 119.527 120.400 0.029 0.000 2.380 17 D HA 0.278 4.918 4.640 -0.000 0.000 0.254 17 D C 1.051 177.353 176.300 0.003 0.000 1.288 17 D CA -0.345 53.658 54.000 0.006 0.000 1.008 17 D CB 0.775 41.576 40.800 0.002 0.000 1.099 17 D HN 0.246 nan 8.370 nan 0.000 0.537 18 R N 0.105 120.596 120.500 -0.015 0.000 2.531 18 R HA 0.132 4.472 4.340 -0.000 0.000 0.316 18 R C 0.082 176.370 176.300 -0.020 0.000 0.955 18 R CA -0.428 55.663 56.100 -0.016 0.000 1.120 18 R CB 0.164 30.448 30.300 -0.026 0.000 1.361 18 R HN 0.130 nan 8.270 nan 0.000 0.534 19 R N 2.090 122.578 120.500 -0.020 0.000 2.248 19 R HA 0.383 4.723 4.340 -0.000 0.000 0.328 19 R C -0.998 175.293 176.300 -0.014 0.000 1.067 19 R CA 0.102 56.189 56.100 -0.023 0.000 0.924 19 R CB 0.644 30.929 30.300 -0.025 0.000 1.013 19 R HN 0.107 nan 8.270 nan 0.000 0.454 20 A N 3.758 126.559 122.820 -0.031 0.000 2.287 20 A HA 0.492 4.812 4.320 -0.000 0.000 0.317 20 A C -0.469 177.052 177.584 -0.105 0.000 1.220 20 A CA -0.484 51.521 52.037 -0.054 0.000 0.835 20 A CB 1.169 20.142 19.000 -0.044 0.000 1.180 20 A HN 0.765 nan 8.150 nan 0.000 0.500 21 T N 0.963 115.405 114.554 -0.187 0.000 2.885 21 T HA 0.613 4.963 4.350 -0.000 0.000 0.285 21 T C -0.716 173.667 174.700 -0.528 0.000 1.019 21 T CA -0.443 61.516 62.100 -0.235 0.000 1.010 21 T CB 1.404 70.221 68.868 -0.085 0.000 1.022 21 T HN 0.689 nan 8.240 nan 0.000 0.466 22 Q N 2.525 122.158 119.800 -0.278 0.000 2.533 22 Q HA 0.501 4.841 4.340 -0.000 0.000 0.251 22 Q C 0.350 176.330 176.000 -0.032 0.000 0.966 22 Q CA 0.126 55.803 55.803 -0.209 0.000 0.714 22 Q CB 0.472 29.135 28.738 -0.126 0.000 1.284 22 Q HN 1.367 nan 8.270 nan 0.000 0.478 23 G N 3.489 112.339 108.800 0.082 0.000 2.520 23 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.248 23 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.248 23 G C 0.207 175.146 174.900 0.065 0.000 1.161 23 G CA 0.207 45.356 45.100 0.081 0.000 0.946 23 G HN 0.736 nan 8.290 nan 0.000 0.565 24 N N 0.903 119.624 118.700 0.035 0.000 2.236 24 N HA 0.160 4.900 4.740 -0.000 0.000 0.196 24 N C 0.925 176.439 175.510 0.007 0.000 1.114 24 N CA 0.143 53.209 53.050 0.027 0.000 0.859 24 N CB 0.239 38.738 38.487 0.021 0.000 0.982 24 N HN 0.640 nan 8.380 nan 0.000 0.493 25 L N 1.279 122.499 121.223 -0.004 0.000 2.375 25 L HA 0.415 4.755 4.340 -0.000 0.000 0.271 25 L C 0.440 177.289 176.870 -0.036 0.000 1.107 25 L CA -0.704 54.125 54.840 -0.018 0.000 0.806 25 L CB 1.320 43.367 42.059 -0.020 0.000 1.146 25 L HN -0.100 nan 8.230 nan 0.000 0.447 26 I N 1.672 122.222 120.570 -0.033 0.000 2.325 26 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 26 I C 0.884 176.974 176.117 -0.045 0.000 1.019 26 I CA 0.051 61.326 61.300 -0.042 0.000 1.302 26 I CB 1.704 39.684 38.000 -0.034 0.000 1.401 26 I HN 0.789 nan 8.210 nan 0.000 0.485 27 A N 4.319 127.103 122.820 -0.060 0.000 1.997 27 A HA 0.192 4.512 4.320 -0.000 0.000 0.212 27 A C 0.927 178.488 177.584 -0.039 0.000 1.178 27 A CA 0.432 52.437 52.037 -0.053 0.000 0.698 27 A CB 0.330 19.285 19.000 -0.075 0.000 0.842 27 A HN 0.595 nan 8.150 nan 0.000 0.458 28 S N -2.134 113.543 115.700 -0.039 0.000 2.537 28 S HA 0.621 5.091 4.470 -0.000 0.000 0.270 28 S C -0.443 174.139 174.600 -0.030 0.000 1.142 28 S CA -0.625 57.558 58.200 -0.028 0.000 0.870 28 S CB 1.475 64.663 63.200 -0.020 0.000 1.112 28 S HN 0.289 nan 8.310 nan 0.000 0.466 29 R N 0.897 121.380 120.500 -0.028 0.000 2.572 29 R HA 0.262 4.602 4.340 -0.000 0.000 0.370 29 R C -0.774 175.507 176.300 -0.032 0.000 1.005 29 R CA 0.245 56.324 56.100 -0.036 0.000 1.146 29 R CB 0.343 30.617 30.300 -0.043 0.000 1.390 29 R HN 0.670 nan 8.270 nan 0.000 0.553 30 D N -1.028 119.360 120.400 -0.021 0.000 2.837 30 D HA 0.048 4.688 4.640 -0.000 0.000 0.340 30 D C -0.488 175.804 176.300 -0.013 0.000 1.451 30 D CA -0.311 53.680 54.000 -0.016 0.000 0.798 30 D CB 0.023 40.816 40.800 -0.012 0.000 1.169 30 D HN -0.216 nan 8.370 nan 0.000 0.449 31 V N 0.740 120.649 119.914 -0.009 0.000 2.508 31 V HA 0.121 4.241 4.120 -0.000 0.000 0.281 31 V C 0.541 176.628 176.094 -0.012 0.000 1.041 31 V CA -0.146 62.155 62.300 0.002 0.000 1.016 31 V CB 1.080 32.912 31.823 0.015 0.000 0.984 31 V HN 0.206 nan 8.190 nan 0.000 0.478 32 E N 3.535 123.711 120.200 -0.039 0.000 2.044 32 E HA 0.494 4.844 4.350 -0.000 0.000 0.282 32 E C 0.630 177.145 176.600 -0.142 0.000 1.031 32 E CA 0.030 56.355 56.400 -0.126 0.000 0.824 32 E CB 1.095 30.658 29.700 -0.228 0.000 1.076 32 E HN 0.812 nan 8.360 nan 0.000 0.395 33 A N 3.979 126.769 122.820 -0.050 0.000 2.220 33 A HA 0.119 4.439 4.320 -0.000 0.000 0.211 33 A C 0.347 177.995 177.584 0.107 0.000 1.176 33 A CA 0.026 52.108 52.037 0.075 0.000 0.834 33 A CB 0.281 19.338 19.000 0.095 0.000 0.868 33 A HN 0.380 nan 8.150 nan 0.000 0.488 34 V N -2.325 117.561 119.914 -0.046 0.000 2.435 34 V HA 0.723 4.843 4.120 -0.000 0.000 0.290 34 V C -0.960 175.089 176.094 -0.074 0.000 1.030 34 V CA -1.005 61.329 62.300 0.056 0.000 0.881 34 V CB 0.232 32.097 31.823 0.070 0.000 0.983 34 V HN 0.244 nan 8.190 nan 0.000 0.445 35 Y N 1.695 122.077 120.300 0.137 0.000 2.499 35 Y HA 0.658 5.208 4.550 -0.000 0.000 0.347 35 Y C 0.015 175.977 175.900 0.102 0.000 0.987 35 Y CA -1.219 56.969 58.100 0.148 0.000 1.044 35 Y CB 2.337 40.880 38.460 0.138 0.000 1.245 35 Y HN 0.498 nan 8.280 nan 0.000 0.461 36 V N 2.205 122.251 119.914 0.219 0.000 2.372 36 V HA 0.079 4.199 4.120 -0.000 0.000 0.261 36 V C 0.826 177.004 176.094 0.140 0.000 1.055 36 V CA 0.183 62.541 62.300 0.097 0.000 0.930 36 V CB 0.395 32.213 31.823 -0.010 0.000 1.031 36 V HN 1.081 nan 8.190 nan 0.000 0.479 37 T N 0.665 115.305 114.554 0.144 0.000 3.014 37 T HA 0.057 4.407 4.350 -0.000 0.000 0.263 37 T C 0.385 175.062 174.700 -0.039 0.000 1.078 37 T CA 0.884 63.025 62.100 0.070 0.000 1.135 37 T CB -0.012 68.934 68.868 0.130 0.000 0.895 37 T HN 0.772 nan 8.240 nan 0.000 0.480 38 D N -1.119 119.281 120.400 0.000 0.000 2.720 38 D HA 0.179 4.819 4.640 -0.000 0.000 0.239 38 D C 0.510 176.790 176.300 -0.033 0.000 1.218 38 D CA -0.421 53.565 54.000 -0.025 0.000 0.748 38 D CB 0.627 41.405 40.800 -0.038 0.000 1.387 38 D HN -0.132 nan 8.370 nan 0.000 0.438 39 E N 0.870 121.009 120.200 -0.101 0.000 2.276 39 E HA -0.290 4.060 4.350 -0.000 0.000 0.226 39 E C -0.081 176.225 176.600 -0.490 0.000 1.090 39 E CA 2.114 58.326 56.400 -0.312 0.000 0.930 39 E CB -0.232 29.263 29.700 -0.342 0.000 0.791 39 E HN 0.575 nan 8.360 nan 0.000 0.467 40 Y N -0.403 119.936 120.300 0.065 0.000 2.669 40 Y HA 0.383 4.933 4.550 -0.000 0.000 0.302 40 Y C -0.621 175.376 175.900 0.161 0.000 1.000 40 Y CA 0.001 58.158 58.100 0.095 0.000 1.222 40 Y CB 0.717 39.244 38.460 0.112 0.000 1.209 40 Y HN 0.088 nan 8.280 nan 0.000 0.571 41 S N -0.216 115.621 115.700 0.230 0.000 2.578 41 S HA 0.876 5.346 4.470 -0.000 0.000 0.285 41 S C -1.150 173.584 174.600 0.223 0.000 1.126 41 S CA -0.634 57.739 58.200 0.289 0.000 0.878 41 S CB 1.031 64.470 63.200 0.398 0.000 1.091 41 S HN 0.357 nan 8.310 nan 0.000 0.450 42 A N 1.099 124.069 122.820 0.251 0.000 2.532 42 A HA 1.090 5.410 4.320 -0.000 0.000 0.290 42 A C -0.521 177.230 177.584 0.278 0.000 1.143 42 A CA -0.620 51.554 52.037 0.228 0.000 0.728 42 A CB 1.250 20.338 19.000 0.147 0.000 1.317 42 A HN 2.420 nan 8.150 nan 0.000 0.414 43 A N -0.571 122.415 122.820 0.277 0.000 2.574 43 A HA 0.816 5.136 4.320 -0.000 0.000 0.297 43 A C -0.226 177.504 177.584 0.244 0.000 1.062 43 A CA 0.049 52.231 52.037 0.242 0.000 0.686 43 A CB 1.320 20.439 19.000 0.199 0.000 1.285 43 A HN 2.184 nan 8.150 nan 0.000 0.403 44 G N 0.073 108.991 108.800 0.197 0.000 2.448 44 G HA2 0.662 4.622 3.960 -0.000 0.000 0.324 44 G HA3 0.662 4.622 3.960 -0.000 0.000 0.324 44 G C -0.987 173.999 174.900 0.144 0.000 1.203 44 G CA -0.583 44.637 45.100 0.200 0.000 0.954 44 G HN 0.707 nan 8.290 nan 0.000 0.480 45 I N 0.906 121.562 120.570 0.143 0.000 2.499 45 I HA 0.545 4.715 4.170 -0.000 0.000 0.288 45 I C 0.100 176.270 176.117 0.087 0.000 1.048 45 I CA -0.897 60.450 61.300 0.078 0.000 1.062 45 I CB 2.267 40.281 38.000 0.023 0.000 1.238 45 I HN 0.601 nan 8.210 nan 0.000 0.426 46 A N 4.315 127.177 122.820 0.070 0.000 2.340 46 A HA 1.009 5.329 4.320 -0.000 0.000 0.331 46 A C 0.155 177.774 177.584 0.059 0.000 1.140 46 A CA 0.109 52.190 52.037 0.072 0.000 0.801 46 A CB 1.428 20.468 19.000 0.068 0.000 1.234 46 A HN 1.111 nan 8.150 nan 0.000 0.469 47 G N -0.422 108.425 108.800 0.078 0.000 2.280 47 G HA2 0.243 4.203 3.960 -0.000 0.000 0.277 47 G HA3 0.243 4.203 3.960 -0.000 0.000 0.277 47 G C -0.239 174.726 174.900 0.109 0.000 1.288 47 G CA -0.257 44.885 45.100 0.069 0.000 1.075 47 G HN 1.185 nan 8.290 nan 0.000 0.480 48 T N 2.082 116.689 114.554 0.089 0.000 2.708 48 T HA 0.374 4.724 4.350 -0.000 0.000 0.271 48 T C 1.895 176.639 174.700 0.074 0.000 0.985 48 T CA 1.323 63.483 62.100 0.099 0.000 1.229 48 T CB 0.603 69.509 68.868 0.063 0.000 0.934 48 T HN 1.694 nan 8.240 nan 0.000 0.522 49 A N 4.946 127.813 122.820 0.078 0.000 1.881 49 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 49 A C 2.570 180.181 177.584 0.045 0.000 1.215 49 A CA 2.315 54.388 52.037 0.060 0.000 0.648 49 A CB -1.471 17.555 19.000 0.043 0.000 0.832 49 A HN 0.885 nan 8.150 nan 0.000 0.455 50 G N 0.083 108.904 108.800 0.036 0.000 2.553 50 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 50 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 50 G C 1.394 176.305 174.900 0.018 0.000 1.195 50 G CA 1.432 46.547 45.100 0.026 0.000 0.779 50 G HN 0.413 nan 8.290 nan 0.000 0.577 51 I N 2.130 122.710 120.570 0.017 0.000 2.163 51 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 51 I C 3.328 179.440 176.117 -0.007 0.000 1.085 51 I CA 1.249 62.551 61.300 0.005 0.000 1.347 51 I CB -1.703 36.300 38.000 0.005 0.000 1.044 51 I HN 0.281 nan 8.210 nan 0.000 0.408 52 A N 1.479 124.300 122.820 0.003 0.000 1.873 52 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 52 A C 2.432 179.990 177.584 -0.044 0.000 1.193 52 A CA 1.992 54.023 52.037 -0.009 0.000 0.629 52 A CB -0.976 18.042 19.000 0.030 0.000 0.826 52 A HN 0.405 nan 8.150 nan 0.000 0.447 53 I N -0.884 119.671 120.570 -0.025 0.000 2.091 53 I HA -0.315 3.854 4.170 -0.000 0.000 0.239 53 I C 2.646 178.706 176.117 -0.096 0.000 1.061 53 I CA 2.042 63.299 61.300 -0.072 0.000 1.317 53 I CB -0.512 37.491 38.000 0.006 0.000 1.031 53 I HN 0.548 nan 8.210 nan 0.000 0.401 54 E N 0.943 121.119 120.200 -0.040 0.000 2.070 54 E HA -0.304 4.046 4.350 -0.000 0.000 0.197 54 E C 2.247 178.829 176.600 -0.029 0.000 1.004 54 E CA 1.731 58.117 56.400 -0.023 0.000 0.805 54 E CB -0.124 29.574 29.700 -0.003 0.000 0.744 54 E HN 0.317 nan 8.360 nan 0.000 0.451 55 L N 0.442 121.640 121.223 -0.041 0.000 1.990 55 L HA -0.177 4.162 4.340 -0.000 0.000 0.213 55 L C 2.460 179.307 176.870 -0.037 0.000 1.072 55 L CA 1.705 56.519 54.840 -0.044 0.000 0.755 55 L CB -0.750 41.262 42.059 -0.078 0.000 0.889 55 L HN 0.133 nan 8.230 nan 0.000 0.432 56 V N -0.294 119.559 119.914 -0.101 0.000 2.343 56 V HA -0.331 3.789 4.120 -0.000 0.000 0.247 56 V C 2.873 178.950 176.094 -0.027 0.000 1.051 56 V CA 2.257 64.504 62.300 -0.088 0.000 1.036 56 V CB -0.390 31.234 31.823 -0.331 0.000 0.654 56 V HN 0.668 nan 8.190 nan 0.000 0.451 57 R N -0.683 119.758 120.500 -0.098 0.000 2.080 57 R HA -0.184 4.156 4.340 -0.000 0.000 0.236 57 R C 2.224 178.535 176.300 0.019 0.000 1.137 57 R CA 2.435 58.504 56.100 -0.051 0.000 0.943 57 R CB -0.629 29.643 30.300 -0.047 0.000 0.846 57 R HN 0.507 nan 8.270 nan 0.000 0.431 58 L N 0.126 121.387 121.223 0.062 0.000 2.012 58 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 58 L C 2.066 179.033 176.870 0.162 0.000 1.073 58 L CA 1.742 56.659 54.840 0.127 0.000 0.748 58 L CB -0.709 41.431 42.059 0.134 0.000 0.891 58 L HN 0.267 nan 8.230 nan 0.000 0.431 59 F N 0.232 120.173 119.950 -0.015 0.000 2.126 59 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 59 F C 2.230 178.027 175.800 -0.004 0.000 1.096 59 F CA 1.389 59.378 58.000 -0.018 0.000 1.255 59 F CB -0.928 38.039 39.000 -0.055 0.000 0.997 59 F HN 0.172 nan 8.300 nan 0.000 0.479 60 A N 0.164 122.930 122.820 -0.090 0.000 1.835 60 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 60 A C 2.370 179.851 177.584 -0.172 0.000 1.199 60 A CA 2.404 54.320 52.037 -0.202 0.000 0.615 60 A CB -1.486 17.471 19.000 -0.072 0.000 0.838 60 A HN 0.245 nan 8.150 nan 0.000 0.444 61 V N 0.412 120.252 119.914 -0.123 0.000 2.317 61 V HA -0.317 3.803 4.120 -0.000 0.000 0.251 61 V C 2.629 178.657 176.094 -0.109 0.000 1.065 61 V CA 2.386 64.569 62.300 -0.195 0.000 1.049 61 V CB -0.882 30.717 31.823 -0.373 0.000 0.651 61 V HN 0.551 nan 8.190 nan 0.000 0.450 62 E N 0.002 120.196 120.200 -0.011 0.000 2.048 62 E HA -0.235 4.115 4.350 -0.000 0.000 0.202 62 E C 2.207 178.837 176.600 0.050 0.000 1.021 62 E CA 1.820 58.273 56.400 0.088 0.000 0.825 62 E CB -0.364 29.399 29.700 0.104 0.000 0.756 62 E HN 0.558 nan 8.360 nan 0.000 0.454 63 L N 0.306 121.453 121.223 -0.126 0.000 1.994 63 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 63 L C 2.706 179.588 176.870 0.019 0.000 1.071 63 L CA 1.454 56.227 54.840 -0.113 0.000 0.745 63 L CB -0.550 41.320 42.059 -0.314 0.000 0.892 63 L HN 0.189 nan 8.230 nan 0.000 0.431 64 E N -0.695 119.488 120.200 -0.028 0.000 2.085 64 E HA -0.295 4.055 4.350 -0.000 0.000 0.194 64 E C 2.262 178.884 176.600 0.037 0.000 0.994 64 E CA 1.204 57.600 56.400 -0.006 0.000 0.801 64 E CB -0.068 29.602 29.700 -0.049 0.000 0.743 64 E HN 0.444 nan 8.360 nan 0.000 0.453 65 H N -0.616 118.428 119.070 -0.042 0.000 2.353 65 H HA -0.199 4.357 4.556 -0.000 0.000 0.300 65 H C 1.983 177.340 175.328 0.048 0.000 1.090 65 H CA 1.874 57.910 56.048 -0.021 0.000 1.327 65 H CB -0.298 29.454 29.762 -0.016 0.000 1.383 65 H HN 0.305 nan 8.280 nan 0.000 0.508 66 Y N 1.690 122.054 120.300 0.106 0.000 2.165 66 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 66 Y C 2.755 178.641 175.900 -0.022 0.000 1.155 66 Y CA 2.233 60.368 58.100 0.059 0.000 1.164 66 Y CB -0.244 38.257 38.460 0.067 0.000 0.978 66 Y HN 0.334 nan 8.280 nan 0.000 0.513 67 E N 0.079 120.315 120.200 0.061 0.000 2.015 67 E HA -0.219 4.130 4.350 -0.000 0.000 0.191 67 E C 2.082 178.605 176.600 -0.129 0.000 0.991 67 E CA 1.319 57.707 56.400 -0.019 0.000 0.802 67 E CB -0.108 29.617 29.700 0.041 0.000 0.759 67 E HN 0.436 nan 8.360 nan 0.000 0.447 68 K N 0.174 120.492 120.400 -0.136 0.000 2.286 68 K HA -0.163 4.157 4.320 -0.000 0.000 0.203 68 K C 2.006 178.467 176.600 -0.232 0.000 1.045 68 K CA 0.839 57.024 56.287 -0.171 0.000 0.935 68 K CB 0.037 32.429 32.500 -0.180 0.000 0.737 68 K HN 0.262 nan 8.250 nan 0.000 0.460 69 I N 0.835 121.214 120.570 -0.319 0.000 2.364 69 I HA -0.122 4.048 4.170 -0.000 0.000 0.241 69 I C 1.910 177.861 176.117 -0.276 0.000 1.082 69 I CA 1.101 62.214 61.300 -0.311 0.000 1.401 69 I CB -0.688 37.104 38.000 -0.347 0.000 1.126 69 I HN 0.095 nan 8.210 nan 0.000 0.429 70 E N 0.754 120.710 120.200 -0.407 0.000 2.427 70 E HA 0.003 4.353 4.350 -0.000 0.000 0.196 70 E C 1.634 178.111 176.600 -0.204 0.000 1.028 70 E CA 0.792 56.973 56.400 -0.365 0.000 0.864 70 E CB -0.068 29.236 29.700 -0.659 0.000 0.813 70 E HN 0.607 nan 8.360 nan 0.000 0.514 71 G N 0.543 109.243 108.800 -0.167 0.000 2.184 71 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.264 71 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.264 71 G C 0.376 175.250 174.900 -0.043 0.000 0.975 71 G CA 0.661 45.709 45.100 -0.088 0.000 0.642 71 G HN 0.198 nan 8.290 nan 0.000 0.536 72 V N 1.581 121.472 119.914 -0.039 0.000 3.040 72 V HA 0.736 4.856 4.120 -0.000 0.000 0.312 72 V C -2.010 174.160 176.094 0.127 0.000 1.115 72 V CA -1.322 61.004 62.300 0.044 0.000 0.998 72 V CB 2.674 34.534 31.823 0.062 0.000 1.042 72 V HN 0.130 nan 8.190 nan 0.000 0.433 73 P HA 0.429 nan 4.420 nan 0.000 0.280 73 P C -0.932 176.515 177.300 0.244 0.000 1.272 73 P CA -0.532 62.695 63.100 0.211 0.000 0.819 73 P CB 1.427 33.225 31.700 0.164 0.000 1.122 74 L N 0.381 121.702 121.223 0.163 0.000 2.418 74 L HA 0.204 4.544 4.340 -0.000 0.000 0.265 74 L C 1.148 178.049 176.870 0.052 0.000 1.143 74 L CA -0.173 54.665 54.840 -0.003 0.000 0.809 74 L CB 0.314 42.239 42.059 -0.223 0.000 1.124 74 L HN 0.381 nan 8.230 nan 0.000 0.456 75 T N 1.288 115.863 114.554 0.034 0.000 2.855 75 T HA -0.066 4.284 4.350 -0.000 0.000 0.314 75 T C 0.818 175.587 174.700 0.114 0.000 1.077 75 T CA -0.105 62.045 62.100 0.082 0.000 1.095 75 T CB 0.446 69.348 68.868 0.057 0.000 0.987 75 T HN 0.424 nan 8.240 nan 0.000 0.546 76 F N 1.784 121.756 119.950 0.037 0.000 2.095 76 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 76 F C 1.796 177.629 175.800 0.055 0.000 1.104 76 F CA 1.862 59.898 58.000 0.059 0.000 1.232 76 F CB -0.529 38.501 39.000 0.049 0.000 0.987 76 F HN 0.622 nan 8.300 nan 0.000 0.475 77 D N -0.081 120.348 120.400 0.048 0.000 2.123 77 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 77 D C 2.508 178.742 176.300 -0.110 0.000 0.992 77 D CA 1.539 55.500 54.000 -0.065 0.000 0.833 77 D CB -0.969 39.842 40.800 0.018 0.000 0.954 77 D HN 0.449 nan 8.370 nan 0.000 0.455 78 G N 0.729 109.487 108.800 -0.071 0.000 2.446 78 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 78 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 78 G C 1.468 176.309 174.900 -0.099 0.000 1.168 78 G CA 0.744 45.789 45.100 -0.092 0.000 0.771 78 G HN 0.231 nan 8.290 nan 0.000 0.551 79 K N 0.573 120.908 120.400 -0.109 0.000 2.057 79 K HA 0.018 4.338 4.320 -0.000 0.000 0.207 79 K C 2.931 179.544 176.600 0.021 0.000 1.049 79 K CA 1.031 57.302 56.287 -0.026 0.000 0.931 79 K CB -0.221 32.258 32.500 -0.035 0.000 0.714 79 K HN 0.283 nan 8.250 nan 0.000 0.440 80 A N 1.613 124.307 122.820 -0.210 0.000 1.930 80 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 80 A C 1.881 179.469 177.584 0.008 0.000 1.175 80 A CA 1.541 53.503 52.037 -0.126 0.000 0.627 80 A CB -0.682 18.140 19.000 -0.296 0.000 0.815 80 A HN 0.412 nan 8.150 nan 0.000 0.443 81 N N -1.113 117.565 118.700 -0.037 0.000 2.309 81 N HA -0.145 4.595 4.740 -0.000 0.000 0.182 81 N C 1.949 177.464 175.510 0.008 0.000 1.018 81 N CA 0.458 53.499 53.050 -0.014 0.000 0.876 81 N CB -0.044 38.420 38.487 -0.037 0.000 0.972 81 N HN 0.286 nan 8.380 nan 0.000 0.434 82 R N 0.912 121.431 120.500 0.031 0.000 2.062 82 R HA -0.022 4.318 4.340 -0.000 0.000 0.229 82 R C 2.255 178.570 176.300 0.025 0.000 1.128 82 R CA 0.302 56.440 56.100 0.064 0.000 0.960 82 R CB -0.906 29.480 30.300 0.144 0.000 0.855 82 R HN 0.349 nan 8.270 nan 0.000 0.432 83 L N 0.659 121.844 121.223 -0.062 0.000 2.079 83 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 83 L C 2.396 179.056 176.870 -0.350 0.000 1.081 83 L CA 1.474 56.044 54.840 -0.451 0.000 0.752 83 L CB -0.478 41.059 42.059 -0.869 0.000 0.896 83 L HN 0.168 nan 8.230 nan 0.000 0.433 84 A N -0.688 122.073 122.820 -0.100 0.000 1.851 84 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 84 A C 2.370 179.926 177.584 -0.047 0.000 1.195 84 A CA 2.171 54.215 52.037 0.011 0.000 0.622 84 A CB -0.908 18.159 19.000 0.111 0.000 0.831 84 A HN 0.474 nan 8.150 nan 0.000 0.444 85 S N -0.386 115.297 115.700 -0.028 0.000 2.389 85 S HA -0.293 4.177 4.470 -0.000 0.000 0.231 85 S C 2.014 176.592 174.600 -0.037 0.000 1.052 85 S CA 2.133 60.320 58.200 -0.021 0.000 1.053 85 S CB -0.483 62.716 63.200 -0.003 0.000 0.886 85 S HN 0.564 nan 8.310 nan 0.000 0.456 86 M N 0.257 119.819 119.600 -0.063 0.000 2.123 86 M HA -0.064 4.416 4.480 -0.000 0.000 0.263 86 M C 2.227 178.469 176.300 -0.095 0.000 1.069 86 M CA 1.083 56.341 55.300 -0.070 0.000 1.133 86 M CB -0.519 32.035 32.600 -0.076 0.000 1.356 86 M HN 0.151 nan 8.290 nan 0.000 0.415 87 V N 0.373 120.196 119.914 -0.152 0.000 2.287 87 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 87 V C 2.344 178.402 176.094 -0.061 0.000 1.053 87 V CA 2.128 64.350 62.300 -0.130 0.000 1.027 87 V CB -0.851 30.865 31.823 -0.178 0.000 0.646 87 V HN 0.491 nan 8.190 nan 0.000 0.447 88 R N 0.206 120.680 120.500 -0.042 0.000 2.170 88 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 88 R C 2.152 178.439 176.300 -0.021 0.000 1.145 88 R CA 1.698 57.787 56.100 -0.019 0.000 0.984 88 R CB -0.575 29.717 30.300 -0.013 0.000 0.869 88 R HN 0.578 nan 8.270 nan 0.000 0.455 89 G N -0.292 108.491 108.800 -0.028 0.000 2.464 89 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 89 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 89 G C 1.167 176.054 174.900 -0.022 0.000 1.138 89 G CA 0.404 45.490 45.100 -0.024 0.000 0.793 89 G HN 0.362 nan 8.290 nan 0.000 0.539 90 N N 0.358 119.042 118.700 -0.027 0.000 2.461 90 N HA 0.061 4.801 4.740 -0.000 0.000 0.188 90 N C 1.922 177.423 175.510 -0.015 0.000 1.134 90 N CA -0.144 52.893 53.050 -0.023 0.000 0.878 90 N CB -0.178 38.291 38.487 -0.030 0.000 0.972 90 N HN 0.141 nan 8.380 nan 0.000 0.456 91 L N -0.223 120.993 121.223 -0.012 0.000 2.137 91 L HA -0.131 4.209 4.340 -0.000 0.000 0.213 91 L C 1.706 178.573 176.870 -0.005 0.000 1.085 91 L CA 1.967 56.803 54.840 -0.006 0.000 0.760 91 L CB -1.257 40.801 42.059 -0.003 0.000 0.893 91 L HN 0.344 nan 8.230 nan 0.000 0.434 92 G N -0.984 107.811 108.800 -0.007 0.000 2.404 92 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.215 92 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.215 92 G C 1.633 176.530 174.900 -0.005 0.000 1.174 92 G CA 0.713 45.809 45.100 -0.007 0.000 0.780 92 G HN 0.563 nan 8.290 nan 0.000 0.537 93 A N 0.880 123.696 122.820 -0.006 0.000 2.014 93 A HA 0.413 4.733 4.320 -0.000 0.000 0.218 93 A C 2.708 180.290 177.584 -0.003 0.000 1.163 93 A CA 1.851 53.885 52.037 -0.004 0.000 0.652 93 A CB -0.492 18.505 19.000 -0.004 0.000 0.808 93 A HN 0.647 nan 8.150 nan 0.000 0.449 94 A N -0.106 122.712 122.820 -0.004 0.000 1.855 94 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 94 A C 2.140 179.721 177.584 -0.004 0.000 1.191 94 A CA 1.673 53.708 52.037 -0.003 0.000 0.613 94 A CB -0.545 18.454 19.000 -0.002 0.000 0.829 94 A HN 0.491 nan 8.150 nan 0.000 0.442 95 M N -0.850 118.748 119.600 -0.003 0.000 2.539 95 M HA -0.110 4.370 4.480 -0.000 0.000 0.261 95 M C 1.432 177.730 176.300 -0.004 0.000 1.069 95 M CA 0.947 56.245 55.300 -0.003 0.000 1.081 95 M CB -0.113 32.486 32.600 -0.002 0.000 1.412 95 M HN 0.455 nan 8.290 nan 0.000 0.482 96 Q N -0.619 119.179 119.800 -0.003 0.000 2.188 96 Q HA 0.191 4.531 4.340 -0.000 0.000 0.212 96 Q C 0.927 176.926 176.000 -0.002 0.000 0.846 96 Q CA 0.164 55.966 55.803 -0.002 0.000 0.989 96 Q CB 0.785 29.522 28.738 -0.001 0.000 1.114 96 Q HN 0.659 nan 8.270 nan 0.000 0.488 97 G N 0.479 109.276 108.800 -0.005 0.000 2.175 97 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 97 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 97 G C 0.122 175.020 174.900 -0.003 0.000 0.982 97 G CA -0.168 44.927 45.100 -0.008 0.000 0.641 97 G HN 0.272 nan 8.290 nan 0.000 0.527 98 L N 1.593 122.817 121.223 0.002 0.000 3.034 98 L HA 0.745 5.085 4.340 -0.000 0.000 0.245 98 L C 1.445 178.318 176.870 0.005 0.000 1.295 98 L CA -0.096 54.749 54.840 0.010 0.000 1.068 98 L CB -0.087 41.979 42.059 0.011 0.000 1.426 98 L HN 0.536 nan 8.230 nan 0.000 0.531 99 A N 0.210 123.029 122.820 -0.001 0.000 2.366 99 A HA 0.663 4.983 4.320 -0.000 0.000 0.249 99 A C -0.067 177.519 177.584 0.002 0.000 1.084 99 A CA -0.073 51.962 52.037 -0.002 0.000 0.794 99 A CB 0.575 19.572 19.000 -0.005 0.000 1.034 99 A HN 0.290 nan 8.150 nan 0.000 0.491 100 V N -1.130 118.783 119.914 -0.002 0.000 2.851 100 V HA 0.733 4.853 4.120 -0.000 0.000 0.307 100 V C -0.917 175.171 176.094 -0.009 0.000 1.129 100 V CA -0.733 61.566 62.300 -0.002 0.000 0.932 100 V CB 1.220 33.036 31.823 -0.012 0.000 1.024 100 V HN 0.790 nan 8.190 nan 0.000 0.426 101 V N 5.031 124.950 119.914 0.007 0.000 2.525 101 V HA 0.651 4.771 4.120 -0.000 0.000 0.299 101 V C -2.342 173.766 176.094 0.024 0.000 1.034 101 V CA -1.218 61.096 62.300 0.024 0.000 0.863 101 V CB 2.298 34.162 31.823 0.069 0.000 0.999 101 V HN 0.935 nan 8.190 nan 0.000 0.423 102 P HA 0.521 nan 4.420 nan 0.000 0.283 102 P C -1.318 176.078 177.300 0.160 0.000 1.278 102 P CA -0.690 62.392 63.100 -0.029 0.000 0.834 102 P CB 2.523 34.059 31.700 -0.274 0.000 1.150 103 L N 1.637 122.962 121.223 0.171 0.000 2.404 103 L HA 0.397 4.737 4.340 -0.000 0.000 0.272 103 L C -1.071 175.944 176.870 0.241 0.000 0.980 103 L CA -1.090 53.901 54.840 0.251 0.000 0.836 103 L CB 1.665 43.851 42.059 0.211 0.000 1.238 103 L HN 0.250 nan 8.230 nan 0.000 0.408 104 L N 6.424 127.834 121.223 0.312 0.000 2.307 104 L HA 0.715 5.055 4.340 -0.000 0.000 0.284 104 L C -0.638 176.452 176.870 0.367 0.000 1.023 104 L CA -0.299 54.732 54.840 0.319 0.000 0.810 104 L CB 1.841 44.099 42.059 0.332 0.000 1.231 104 L HN 0.346 nan 8.230 nan 0.000 0.423 105 V N 1.627 121.764 119.914 0.372 0.000 2.962 105 V HA 1.112 5.232 4.120 -0.000 0.000 0.313 105 V C -0.220 176.081 176.094 0.344 0.000 1.099 105 V CA -0.010 62.475 62.300 0.309 0.000 0.971 105 V CB 1.250 33.193 31.823 0.199 0.000 1.028 105 V HN 1.031 nan 8.190 nan 0.000 0.430 106 G N 0.744 109.581 108.800 0.061 0.000 2.601 106 G HA2 0.482 4.442 3.960 -0.000 0.000 0.291 106 G HA3 0.482 4.442 3.960 -0.000 0.000 0.291 106 G C -2.445 172.333 174.900 -0.204 0.000 1.456 106 G CA -0.725 44.385 45.100 0.015 0.000 0.804 106 G HN 1.122 nan 8.290 nan 0.000 0.499 107 Y N 1.567 121.803 120.300 -0.108 0.000 2.518 107 Y HA 0.405 4.955 4.550 -0.000 0.000 0.344 107 Y C 0.161 175.938 175.900 -0.205 0.000 0.982 107 Y CA -0.665 57.351 58.100 -0.140 0.000 1.234 107 Y CB 1.101 39.565 38.460 0.006 0.000 1.114 107 Y HN 0.438 nan 8.280 nan 0.000 0.515 108 D N 5.670 125.833 120.400 -0.394 0.000 2.357 108 D HA -0.026 4.614 4.640 -0.000 0.000 0.265 108 D C 0.752 176.956 176.300 -0.159 0.000 1.334 108 D CA 0.328 54.174 54.000 -0.257 0.000 0.984 108 D CB 0.631 41.252 40.800 -0.299 0.000 1.077 108 D HN 0.619 nan 8.370 nan 0.000 0.514 109 L N 2.990 124.183 121.223 -0.051 0.000 2.127 109 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 109 L C 1.352 178.194 176.870 -0.046 0.000 1.089 109 L CA 1.410 56.214 54.840 -0.061 0.000 0.757 109 L CB -0.334 41.652 42.059 -0.122 0.000 0.899 109 L HN 0.430 nan 8.230 nan 0.000 0.434 110 D N -0.235 120.148 120.400 -0.028 0.000 2.538 110 D HA 0.240 4.880 4.640 -0.000 0.000 0.234 110 D C 0.560 176.835 176.300 -0.041 0.000 1.191 110 D CA 0.183 54.172 54.000 -0.019 0.000 0.828 110 D CB 0.155 40.962 40.800 0.011 0.000 0.981 110 D HN 0.207 nan 8.370 nan 0.000 0.490 111 A N 0.368 123.140 122.820 -0.081 0.000 2.282 111 A HA 0.321 4.641 4.320 -0.000 0.000 0.319 111 A C 0.881 178.414 177.584 -0.084 0.000 1.121 111 A CA -0.635 51.339 52.037 -0.105 0.000 0.836 111 A CB 1.534 20.420 19.000 -0.189 0.000 1.146 111 A HN -0.105 nan 8.150 nan 0.000 0.494 112 D N 0.078 120.433 120.400 -0.075 0.000 2.165 112 D HA -0.052 4.588 4.640 -0.000 0.000 0.213 112 D C -0.391 175.870 176.300 -0.064 0.000 0.983 112 D CA 0.683 54.650 54.000 -0.055 0.000 0.881 112 D CB -0.286 40.488 40.800 -0.043 0.000 1.028 112 D HN 0.545 nan 8.370 nan 0.000 0.457 113 D N 2.356 122.711 120.400 -0.076 0.000 2.357 113 D HA -0.027 4.613 4.640 -0.000 0.000 0.265 113 D C 0.962 177.194 176.300 -0.113 0.000 1.334 113 D CA 0.211 54.164 54.000 -0.077 0.000 0.984 113 D CB 0.733 41.487 40.800 -0.077 0.000 1.077 113 D HN 0.065 nan 8.370 nan 0.000 0.514 114 E N 0.658 120.811 120.200 -0.078 0.000 2.455 114 E HA -0.124 4.226 4.350 -0.000 0.000 0.202 114 E C 1.675 178.224 176.600 -0.087 0.000 1.045 114 E CA 0.445 56.801 56.400 -0.074 0.000 0.872 114 E CB 0.208 29.919 29.700 0.019 0.000 0.792 114 E HN 0.443 nan 8.360 nan 0.000 0.542 115 S N -0.341 115.310 115.700 -0.082 0.000 2.483 115 S HA 0.102 4.572 4.470 -0.000 0.000 0.221 115 S C 1.521 176.047 174.600 -0.123 0.000 1.030 115 S CA -0.179 57.981 58.200 -0.068 0.000 0.925 115 S CB 0.306 63.489 63.200 -0.028 0.000 0.795 115 S HN 0.015 nan 8.310 nan 0.000 0.511 116 R N 1.107 121.517 120.500 -0.151 0.000 2.507 116 R HA 0.499 4.839 4.340 -0.000 0.000 0.298 116 R C 1.555 177.697 176.300 -0.263 0.000 0.999 116 R CA 0.535 56.536 56.100 -0.164 0.000 1.082 116 R CB -0.766 29.470 30.300 -0.108 0.000 1.246 116 R HN 0.506 nan 8.270 nan 0.000 0.553 117 A N 0.968 123.541 122.820 -0.411 0.000 2.070 117 A HA 0.034 4.354 4.320 -0.000 0.000 0.220 117 A C 1.297 178.499 177.584 -0.636 0.000 1.159 117 A CA 1.075 52.727 52.037 -0.642 0.000 0.656 117 A CB -0.313 17.957 19.000 -1.218 0.000 0.800 117 A HN 0.268 nan 8.150 nan 0.000 0.453 118 G N -0.184 108.325 108.800 -0.485 0.000 2.403 118 G HA2 0.493 4.453 3.960 -0.000 0.000 0.259 118 G HA3 0.493 4.453 3.960 -0.000 0.000 0.259 118 G C -0.121 174.606 174.900 -0.288 0.000 1.244 118 G CA -0.500 44.390 45.100 -0.350 0.000 0.849 118 G HN 0.496 nan 8.290 nan 0.000 0.532 119 R N 0.828 121.140 120.500 -0.313 0.000 2.771 119 R HA 0.560 4.900 4.340 -0.000 0.000 0.274 119 R C -1.028 175.227 176.300 -0.075 0.000 0.987 119 R CA -0.830 55.127 56.100 -0.239 0.000 0.908 119 R CB 2.488 32.554 30.300 -0.390 0.000 1.213 119 R HN 0.423 nan 8.270 nan 0.000 0.468 120 I N 1.751 122.329 120.570 0.013 0.000 2.466 120 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 120 I C -0.909 175.248 176.117 0.068 0.000 1.026 120 I CA -1.035 60.312 61.300 0.079 0.000 1.078 120 I CB 2.290 40.309 38.000 0.033 0.000 1.249 120 I HN 0.177 nan 8.210 nan 0.000 0.429 121 V N 4.937 124.923 119.914 0.120 0.000 2.487 121 V HA 0.437 4.557 4.120 -0.000 0.000 0.298 121 V C 0.066 176.113 176.094 -0.080 0.000 1.028 121 V CA -0.465 61.815 62.300 -0.032 0.000 0.860 121 V CB 2.065 33.856 31.823 -0.054 0.000 0.991 121 V HN 0.877 nan 8.190 nan 0.000 0.427 122 S N 4.486 120.077 115.700 -0.181 0.000 2.690 122 S HA 0.848 5.318 4.470 -0.000 0.000 0.291 122 S C -1.114 173.384 174.600 -0.170 0.000 1.138 122 S CA -0.575 57.611 58.200 -0.023 0.000 1.013 122 S CB 1.555 64.729 63.200 -0.044 0.000 1.053 122 S HN 0.452 nan 8.310 nan 0.000 0.539 123 Y N -0.702 119.691 120.300 0.154 0.000 2.634 123 Y HA 0.572 5.122 4.550 -0.000 0.000 0.340 123 Y C 0.125 176.125 175.900 0.167 0.000 1.058 123 Y CA -0.980 57.210 58.100 0.150 0.000 1.081 123 Y CB 1.302 39.782 38.460 0.034 0.000 1.295 123 Y HN 0.616 nan 8.280 nan 0.000 0.487 124 D N -0.678 119.933 120.400 0.351 0.000 2.529 124 D HA 0.351 4.991 4.640 -0.000 0.000 0.273 124 D C 0.722 177.111 176.300 0.148 0.000 1.197 124 D CA -0.114 54.026 54.000 0.233 0.000 1.070 124 D CB 1.702 42.636 40.800 0.223 0.000 1.134 124 D HN 0.323 nan 8.370 nan 0.000 0.590 125 V N -1.323 118.647 119.914 0.093 0.000 3.644 125 V HA 0.048 4.168 4.120 -0.000 0.000 0.267 125 V C 1.536 177.654 176.094 0.041 0.000 1.277 125 V CA 0.279 62.611 62.300 0.053 0.000 1.096 125 V CB -0.344 31.498 31.823 0.032 0.000 0.828 125 V HN 0.405 nan 8.190 nan 0.000 0.446 126 V N -1.696 118.251 119.914 0.055 0.000 3.649 126 V HA 0.716 4.836 4.120 -0.000 0.000 0.275 126 V C 1.535 177.650 176.094 0.035 0.000 1.281 126 V CA 0.733 63.056 62.300 0.037 0.000 1.143 126 V CB -0.673 31.172 31.823 0.038 0.000 0.892 126 V HN 0.998 nan 8.190 nan 0.000 0.441 127 G N -0.600 108.233 108.800 0.056 0.000 2.141 127 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.231 127 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.231 127 G C 0.494 175.429 174.900 0.058 0.000 0.984 127 G CA -0.140 44.993 45.100 0.056 0.000 0.660 127 G HN 1.352 nan 8.290 nan 0.000 0.525 128 G N -0.182 108.645 108.800 0.045 0.000 2.476 128 G HA2 0.694 4.654 3.960 -0.000 0.000 0.269 128 G HA3 0.694 4.654 3.960 -0.000 0.000 0.269 128 G C 0.181 174.930 174.900 -0.251 0.000 1.195 128 G CA -0.083 44.939 45.100 -0.131 0.000 0.843 128 G HN 0.985 nan 8.290 nan 0.000 0.545 129 R N -0.336 119.799 120.500 -0.608 0.000 2.807 129 R HA 0.676 5.016 4.340 -0.000 0.000 0.276 129 R C -1.821 173.883 176.300 -0.994 0.000 0.979 129 R CA -0.996 54.646 56.100 -0.764 0.000 0.928 129 R CB 1.624 31.566 30.300 -0.596 0.000 1.191 129 R HN 0.464 nan 8.270 nan 0.000 0.471 130 Y N -0.288 119.780 120.300 -0.387 0.000 2.457 130 Y HA 0.286 4.836 4.550 -0.000 0.000 0.343 130 Y C -0.188 175.562 175.900 -0.250 0.000 0.994 130 Y CA -1.203 56.741 58.100 -0.261 0.000 1.031 130 Y CB 2.192 40.516 38.460 -0.228 0.000 1.246 130 Y HN 0.458 nan 8.280 nan 0.000 0.449 131 E N 2.562 122.736 120.200 -0.044 0.000 2.259 131 E HA 0.092 4.442 4.350 -0.000 0.000 0.281 131 E C 0.170 176.713 176.600 -0.095 0.000 1.037 131 E CA 0.074 56.438 56.400 -0.059 0.000 0.854 131 E CB 1.293 30.970 29.700 -0.039 0.000 1.051 131 E HN 0.736 nan 8.360 nan 0.000 0.409 132 E N 2.844 122.959 120.200 -0.141 0.000 2.014 132 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 132 E C 0.210 176.709 176.600 -0.168 0.000 0.980 132 E CA 0.681 56.946 56.400 -0.224 0.000 0.807 132 E CB -0.123 29.403 29.700 -0.291 0.000 0.770 132 E HN 0.613 nan 8.360 nan 0.000 0.451 133 R N -0.680 119.745 120.500 -0.124 0.000 3.251 133 R HA -0.206 4.134 4.340 -0.000 0.000 0.249 133 R C 0.222 176.458 176.300 -0.107 0.000 0.949 133 R CA 0.758 56.803 56.100 -0.092 0.000 0.645 133 R CB -2.585 27.676 30.300 -0.065 0.000 1.065 133 R HN 0.166 nan 8.270 nan 0.000 0.452 134 A N -0.538 122.180 122.820 -0.171 0.000 2.653 134 A HA 0.559 4.879 4.320 -0.000 0.000 0.248 134 A C 1.526 178.976 177.584 -0.223 0.000 1.211 134 A CA 0.783 52.689 52.037 -0.219 0.000 0.991 134 A CB 0.853 19.611 19.000 -0.403 0.000 1.252 134 A HN 1.477 nan 8.150 nan 0.000 0.593 135 G N -1.063 107.640 108.800 -0.161 0.000 2.284 135 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.230 135 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.230 135 G C 0.124 174.825 174.900 -0.333 0.000 1.021 135 G CA 0.772 45.814 45.100 -0.096 0.000 0.619 135 G HN 1.876 nan 8.290 nan 0.000 0.510 136 Y N -1.958 118.114 120.300 -0.380 0.000 2.670 136 Y HA 0.883 5.433 4.550 -0.000 0.000 0.334 136 Y C -0.674 175.221 175.900 -0.008 0.000 1.185 136 Y CA -1.173 56.766 58.100 -0.269 0.000 1.053 136 Y CB 0.986 39.165 38.460 -0.468 0.000 1.298 136 Y HN 0.579 nan 8.280 nan 0.000 0.459 137 H N 0.316 119.392 119.070 0.010 0.000 2.950 137 H HA 0.840 5.396 4.556 -0.000 0.000 0.307 137 H C -1.743 173.636 175.328 0.086 0.000 1.403 137 H CA -0.063 55.982 56.048 -0.005 0.000 1.145 137 H CB 1.884 31.607 29.762 -0.065 0.000 1.844 137 H HN 1.220 nan 8.280 nan 0.000 0.515 138 A N 0.899 123.475 122.820 -0.408 0.000 2.583 138 A HA 0.823 5.143 4.320 -0.000 0.000 0.289 138 A C -1.351 176.113 177.584 -0.201 0.000 1.151 138 A CA -0.058 51.877 52.037 -0.171 0.000 0.695 138 A CB 1.069 20.020 19.000 -0.082 0.000 1.290 138 A HN 1.227 nan 8.150 nan 0.000 0.419 139 V N -2.962 116.923 119.914 -0.047 0.000 3.147 139 V HA 0.967 5.087 4.120 -0.000 0.000 0.299 139 V C 0.038 176.143 176.094 0.018 0.000 1.302 139 V CA 0.002 62.297 62.300 -0.008 0.000 1.015 139 V CB 0.826 32.684 31.823 0.059 0.000 1.086 139 V HN 2.942 nan 8.190 nan 0.000 0.437 140 G N 2.022 110.833 108.800 0.018 0.000 2.555 140 G HA2 0.237 4.197 3.960 -0.000 0.000 0.686 140 G HA3 0.237 4.197 3.960 -0.000 0.000 0.686 140 G C 0.547 175.464 174.900 0.029 0.000 1.275 140 G CA 0.231 45.352 45.100 0.035 0.000 0.871 140 G HN 2.339 nan 8.290 nan 0.000 0.603 141 S N -0.723 115.006 115.700 0.049 0.000 2.378 141 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 141 S C 2.525 177.183 174.600 0.096 0.000 1.052 141 S CA 2.507 60.744 58.200 0.061 0.000 1.084 141 S CB -0.771 62.480 63.200 0.086 0.000 0.950 141 S HN 2.280 nan 8.310 nan 0.000 0.440 142 G N 1.222 110.099 108.800 0.128 0.000 2.848 142 G HA2 0.044 4.004 3.960 -0.000 0.000 0.208 142 G HA3 0.044 4.004 3.960 -0.000 0.000 0.208 142 G C 1.491 176.473 174.900 0.136 0.000 1.152 142 G CA 0.822 46.054 45.100 0.221 0.000 0.789 142 G HN 0.762 nan 8.290 nan 0.000 0.531 143 S N 0.589 116.309 115.700 0.033 0.000 2.389 143 S HA -0.214 4.256 4.470 -0.000 0.000 0.231 143 S C 2.230 176.783 174.600 -0.079 0.000 1.052 143 S CA 1.210 59.390 58.200 -0.033 0.000 1.053 143 S CB -0.435 62.719 63.200 -0.078 0.000 0.886 143 S HN 0.155 nan 8.310 nan 0.000 0.456 144 L N 0.144 121.267 121.223 -0.166 0.000 1.989 144 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 144 L C 2.496 179.207 176.870 -0.264 0.000 1.071 144 L CA 2.203 56.865 54.840 -0.297 0.000 0.749 144 L CB -1.251 40.494 42.059 -0.523 0.000 0.890 144 L HN 0.417 nan 8.230 nan 0.000 0.431 145 F N -0.146 119.804 119.950 -0.000 0.000 2.084 145 F HA -0.153 4.374 4.527 -0.000 0.000 0.296 145 F C 2.671 178.474 175.800 0.006 0.000 1.111 145 F CA 1.063 59.067 58.000 0.006 0.000 1.224 145 F CB -0.951 38.054 39.000 0.009 0.000 0.991 145 F HN 0.141 nan 8.300 nan 0.000 0.471 146 A N 0.666 123.604 122.820 0.197 0.000 1.884 146 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 146 A C 2.204 179.823 177.584 0.058 0.000 1.197 146 A CA 2.183 54.284 52.037 0.107 0.000 0.637 146 A CB -0.852 18.198 19.000 0.083 0.000 0.827 146 A HN 0.346 nan 8.150 nan 0.000 0.450 147 K N -0.364 120.068 120.400 0.054 0.000 2.074 147 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 147 K C 2.332 178.985 176.600 0.087 0.000 1.048 147 K CA 1.630 57.987 56.287 0.117 0.000 0.926 147 K CB -0.307 32.250 32.500 0.095 0.000 0.713 147 K HN 0.442 nan 8.250 nan 0.000 0.444 148 S N 0.527 116.264 115.700 0.062 0.000 2.423 148 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 148 S C 1.973 176.588 174.600 0.025 0.000 1.014 148 S CA 1.069 59.303 58.200 0.056 0.000 0.965 148 S CB -0.070 63.169 63.200 0.066 0.000 0.785 148 S HN 0.429 nan 8.310 nan 0.000 0.495 149 A N 1.397 124.228 122.820 0.020 0.000 1.897 149 A HA 0.072 4.392 4.320 -0.000 0.000 0.215 149 A C 1.887 179.418 177.584 -0.088 0.000 1.181 149 A CA 0.844 52.880 52.037 -0.002 0.000 0.620 149 A CB -0.484 18.535 19.000 0.031 0.000 0.821 149 A HN 0.368 nan 8.150 nan 0.000 0.443 150 L N 0.250 121.346 121.223 -0.211 0.000 2.131 150 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 150 L C 2.270 178.779 176.870 -0.602 0.000 1.092 150 L CA 2.039 56.581 54.840 -0.498 0.000 0.759 150 L CB -1.260 40.228 42.059 -0.951 0.000 0.903 150 L HN 0.505 nan 8.230 nan 0.000 0.435 151 K N -0.448 119.715 120.400 -0.395 0.000 2.218 151 K HA -0.198 4.122 4.320 -0.000 0.000 0.205 151 K C 1.880 178.476 176.600 -0.006 0.000 1.046 151 K CA 1.119 57.366 56.287 -0.066 0.000 0.933 151 K CB 0.304 32.860 32.500 0.093 0.000 0.728 151 K HN 0.203 nan 8.250 nan 0.000 0.454 152 K N 0.168 120.548 120.400 -0.034 0.000 2.225 152 K HA 0.048 4.368 4.320 -0.000 0.000 0.204 152 K C 2.037 178.638 176.600 0.002 0.000 1.047 152 K CA 0.871 57.160 56.287 0.002 0.000 0.970 152 K CB 0.010 32.513 32.500 0.006 0.000 0.939 152 K HN 0.310 nan 8.250 nan 0.000 0.472 153 I N -1.780 118.783 120.570 -0.011 0.000 3.684 153 I HA 0.102 4.272 4.170 -0.000 0.000 0.304 153 I C 0.337 176.466 176.117 0.020 0.000 1.278 153 I CA -0.318 60.981 61.300 -0.000 0.000 1.272 153 I CB -0.205 37.795 38.000 -0.000 0.000 1.029 153 I HN -0.132 nan 8.210 nan 0.000 0.458 154 Y N 3.488 123.720 120.300 -0.114 0.000 2.336 154 Y HA 0.467 5.017 4.550 -0.000 0.000 0.335 154 Y C 0.065 175.965 175.900 -0.001 0.000 1.046 154 Y CA -0.874 57.179 58.100 -0.078 0.000 1.198 154 Y CB 0.780 39.132 38.460 -0.180 0.000 1.182 154 Y HN 0.244 nan 8.280 nan 0.000 0.502 155 S N 6.971 122.263 115.700 -0.679 0.000 2.482 155 S HA 0.577 5.047 4.470 -0.000 0.000 0.303 155 S C -2.490 171.614 174.600 -0.828 0.000 1.091 155 S CA -1.457 56.427 58.200 -0.527 0.000 1.057 155 S CB 1.949 64.999 63.200 -0.250 0.000 1.031 155 S HN 0.549 nan 8.310 nan 0.000 0.485 156 P HA -0.083 nan 4.420 nan 0.000 0.250 156 P C -0.739 176.496 177.300 -0.108 0.000 1.363 156 P CA 0.341 63.322 63.100 -0.197 0.000 0.832 156 P CB -0.304 31.388 31.700 -0.014 0.000 1.074 157 D N -0.713 119.689 120.400 0.003 0.000 2.570 157 D HA 0.236 4.876 4.640 -0.000 0.000 0.243 157 D C 0.157 176.475 176.300 0.031 0.000 1.171 157 D CA 0.851 54.879 54.000 0.047 0.000 0.879 157 D CB -0.386 40.435 40.800 0.036 0.000 1.143 157 D HN 0.260 nan 8.370 nan 0.000 0.511 158 S N 0.972 116.726 115.700 0.090 0.000 2.661 158 S HA 0.400 4.870 4.470 -0.000 0.000 0.268 158 S C -1.045 173.599 174.600 0.072 0.000 1.162 158 S CA -1.322 56.903 58.200 0.042 0.000 0.817 158 S CB 0.922 64.098 63.200 -0.040 0.000 1.141 158 S HN 0.183 nan 8.310 nan 0.000 0.477 159 D N 1.157 121.555 120.400 -0.005 0.000 2.383 159 D HA 0.129 4.769 4.640 -0.000 0.000 0.233 159 D C 1.006 177.173 176.300 -0.221 0.000 1.233 159 D CA 0.219 54.191 54.000 -0.046 0.000 0.881 159 D CB 0.299 41.063 40.800 -0.060 0.000 1.212 159 D HN 0.724 nan 8.370 nan 0.000 0.467 160 E N 0.086 120.121 120.200 -0.276 0.000 2.299 160 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 160 E C 1.149 177.526 176.600 -0.371 0.000 0.998 160 E CA 0.445 56.465 56.400 -0.634 0.000 0.851 160 E CB 0.260 29.807 29.700 -0.255 0.000 0.795 160 E HN 0.471 nan 8.360 nan 0.000 0.492 161 E N -0.486 119.600 120.200 -0.189 0.000 2.230 161 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 161 E C 1.495 178.036 176.600 -0.099 0.000 0.987 161 E CA 0.730 57.062 56.400 -0.114 0.000 0.841 161 E CB 0.344 30.005 29.700 -0.065 0.000 0.783 161 E HN 0.163 nan 8.360 nan 0.000 0.481 162 T N 0.386 114.872 114.554 -0.113 0.000 2.812 162 T HA -0.049 4.301 4.350 -0.000 0.000 0.264 162 T C 1.859 176.518 174.700 -0.068 0.000 1.042 162 T CA 1.089 63.142 62.100 -0.078 0.000 1.140 162 T CB -0.065 68.758 68.868 -0.074 0.000 0.870 162 T HN 0.197 nan 8.240 nan 0.000 0.445 163 A N 1.204 123.953 122.820 -0.117 0.000 1.898 163 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 163 A C 2.203 179.783 177.584 -0.007 0.000 1.181 163 A CA 1.034 53.053 52.037 -0.030 0.000 0.620 163 A CB -0.782 18.175 19.000 -0.070 0.000 0.819 163 A HN 0.398 nan 8.150 nan 0.000 0.442 164 L N -0.314 120.861 121.223 -0.080 0.000 2.191 164 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 164 L C 2.402 179.281 176.870 0.015 0.000 1.103 164 L CA 2.036 56.863 54.840 -0.022 0.000 0.769 164 L CB -0.398 41.633 42.059 -0.047 0.000 0.908 164 L HN 0.457 nan 8.230 nan 0.000 0.438 165 R N -0.901 119.600 120.500 0.002 0.000 2.075 165 R HA -0.061 4.279 4.340 -0.000 0.000 0.226 165 R C 2.210 178.536 176.300 0.043 0.000 1.114 165 R CA 1.097 57.209 56.100 0.021 0.000 0.972 165 R CB -0.306 29.994 30.300 0.000 0.000 0.869 165 R HN 0.445 nan 8.270 nan 0.000 0.437 166 A N 0.973 123.819 122.820 0.043 0.000 1.908 166 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 166 A C 2.326 179.957 177.584 0.078 0.000 1.181 166 A CA 1.771 53.846 52.037 0.063 0.000 0.627 166 A CB -0.793 18.265 19.000 0.097 0.000 0.818 166 A HN 0.536 nan 8.150 nan 0.000 0.445 167 A N 0.283 123.156 122.820 0.088 0.000 1.835 167 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 167 A C 2.071 179.709 177.584 0.091 0.000 1.199 167 A CA 1.604 53.695 52.037 0.090 0.000 0.615 167 A CB -0.826 18.231 19.000 0.096 0.000 0.838 167 A HN 0.501 nan 8.150 nan 0.000 0.444 168 I N -0.309 120.318 120.570 0.094 0.000 2.399 168 I HA -0.305 3.865 4.170 -0.000 0.000 0.254 168 I C 2.521 178.743 176.117 0.175 0.000 1.146 168 I CA 1.936 63.307 61.300 0.119 0.000 1.412 168 I CB -0.415 37.663 38.000 0.129 0.000 1.076 168 I HN 0.610 nan 8.210 nan 0.000 0.432 169 E N 1.145 121.436 120.200 0.152 0.000 2.072 169 E HA -0.197 4.153 4.350 -0.000 0.000 0.190 169 E C 2.314 179.011 176.600 0.161 0.000 0.982 169 E CA 1.482 57.985 56.400 0.172 0.000 0.803 169 E CB 0.067 29.817 29.700 0.084 0.000 0.755 169 E HN 0.524 nan 8.360 nan 0.000 0.453 170 S N 0.736 116.499 115.700 0.105 0.000 2.399 170 S HA -0.141 4.329 4.470 -0.000 0.000 0.231 170 S C 2.058 176.714 174.600 0.094 0.000 1.022 170 S CA 0.892 59.143 58.200 0.084 0.000 0.983 170 S CB -0.545 62.686 63.200 0.052 0.000 0.803 170 S HN 0.320 nan 8.310 nan 0.000 0.480 171 L N -0.956 120.317 121.223 0.084 0.000 2.201 171 L HA -0.000 4.340 4.340 -0.000 0.000 0.212 171 L C 2.523 179.396 176.870 0.004 0.000 1.105 171 L CA 1.308 56.169 54.840 0.035 0.000 0.775 171 L CB -0.575 41.485 42.059 0.002 0.000 0.913 171 L HN 0.286 nan 8.230 nan 0.000 0.440 172 Y N 0.706 121.014 120.300 0.014 0.000 2.200 172 Y HA -0.244 4.306 4.550 -0.000 0.000 0.290 172 Y C 2.468 178.357 175.900 -0.017 0.000 1.137 172 Y CA 1.437 59.536 58.100 -0.002 0.000 1.163 172 Y CB 0.124 38.585 38.460 0.002 0.000 0.988 172 Y HN 0.220 nan 8.280 nan 0.000 0.518 173 D N -0.482 120.024 120.400 0.177 0.000 2.178 173 D HA -0.140 4.500 4.640 -0.000 0.000 0.202 173 D C 2.153 178.463 176.300 0.018 0.000 0.974 173 D CA 1.181 55.231 54.000 0.084 0.000 0.841 173 D CB -0.382 40.465 40.800 0.078 0.000 0.953 173 D HN 0.398 nan 8.370 nan 0.000 0.478 174 A N 1.335 124.185 122.820 0.049 0.000 1.873 174 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 174 A C 2.346 179.889 177.584 -0.067 0.000 1.186 174 A CA 1.941 54.006 52.037 0.048 0.000 0.616 174 A CB -0.701 18.367 19.000 0.113 0.000 0.823 174 A HN 0.217 nan 8.150 nan 0.000 0.442 175 A N -0.134 122.655 122.820 -0.051 0.000 2.024 175 A HA -0.212 4.107 4.320 -0.000 0.000 0.220 175 A C 1.723 179.247 177.584 -0.100 0.000 1.164 175 A CA 1.873 53.862 52.037 -0.080 0.000 0.643 175 A CB -0.568 18.366 19.000 -0.110 0.000 0.806 175 A HN 0.499 nan 8.150 nan 0.000 0.451 176 D N 0.177 120.514 120.400 -0.105 0.000 2.117 176 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 176 D C 0.826 176.989 176.300 -0.229 0.000 0.987 176 D CA 1.534 55.460 54.000 -0.123 0.000 0.829 176 D CB -0.162 40.579 40.800 -0.099 0.000 0.961 176 D HN 0.513 nan 8.370 nan 0.000 0.460 177 D N -0.448 119.680 120.400 -0.452 0.000 2.417 177 D HA -0.005 4.635 4.640 -0.000 0.000 0.207 177 D C -0.035 175.982 176.300 -0.472 0.000 1.075 177 D CA 0.015 53.637 54.000 -0.630 0.000 0.851 177 D CB 0.725 40.737 40.800 -1.313 0.000 0.976 177 D HN 0.082 nan 8.370 nan 0.000 0.505 178 D N 0.701 120.921 120.400 -0.301 0.000 2.414 178 D HA 0.059 4.699 4.640 -0.000 0.000 0.232 178 D C 1.201 177.489 176.300 -0.020 0.000 1.070 178 D CA -0.398 53.581 54.000 -0.036 0.000 0.839 178 D CB 1.456 42.329 40.800 0.121 0.000 1.079 178 D HN -0.167 nan 8.370 nan 0.000 0.521 179 S N 2.515 118.215 115.700 -0.000 0.000 2.515 179 S HA -0.051 4.419 4.470 -0.000 0.000 0.231 179 S C 1.647 176.256 174.600 0.015 0.000 0.987 179 S CA 0.614 58.813 58.200 -0.002 0.000 0.936 179 S CB -0.018 63.185 63.200 0.005 0.000 0.766 179 S HN 0.400 nan 8.310 nan 0.000 0.528 180 A N 0.533 123.378 122.820 0.043 0.000 2.251 180 A HA 0.315 4.635 4.320 -0.000 0.000 0.209 180 A C 1.791 179.401 177.584 0.042 0.000 1.187 180 A CA 0.817 52.890 52.037 0.060 0.000 0.823 180 A CB -0.429 18.633 19.000 0.104 0.000 0.846 180 A HN 0.532 nan 8.150 nan 0.000 0.486 181 T N -1.267 113.300 114.554 0.022 0.000 3.507 181 T HA 0.451 4.801 4.350 -0.000 0.000 0.197 181 T C 1.140 175.816 174.700 -0.039 0.000 0.847 181 T CA 0.666 62.767 62.100 0.002 0.000 1.531 181 T CB -0.525 68.351 68.868 0.014 0.000 1.834 181 T HN 1.268 nan 8.240 nan 0.000 0.433 182 G N 1.851 110.613 108.800 -0.064 0.000 2.370 182 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.295 182 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.295 182 G C 0.630 175.441 174.900 -0.148 0.000 1.045 182 G CA 0.307 45.347 45.100 -0.101 0.000 1.199 182 G HN 0.748 nan 8.290 nan 0.000 0.513 183 G N 1.128 109.812 108.800 -0.192 0.000 2.434 183 G HA2 0.333 4.293 3.960 -0.000 0.000 0.150 183 G HA3 0.333 4.293 3.960 -0.000 0.000 0.150 183 G C -1.354 173.334 174.900 -0.354 0.000 1.744 183 G CA 0.310 45.266 45.100 -0.241 0.000 0.973 183 G HN 0.560 nan 8.290 nan 0.000 0.397 184 P HA 0.137 nan 4.420 nan 0.000 0.262 184 P C -0.854 176.149 177.300 -0.496 0.000 1.182 184 P CA 0.577 63.367 63.100 -0.516 0.000 0.761 184 P CB 0.645 32.006 31.700 -0.565 0.000 0.795 185 D N 3.816 123.987 120.400 -0.382 0.000 2.358 185 D HA 0.105 4.745 4.640 -0.000 0.000 0.253 185 D C 0.928 177.080 176.300 -0.246 0.000 1.288 185 D CA -0.330 53.527 54.000 -0.239 0.000 0.950 185 D CB 0.894 41.566 40.800 -0.213 0.000 1.197 185 D HN 0.139 nan 8.370 nan 0.000 0.550 186 L N 1.870 123.058 121.223 -0.058 0.000 2.083 186 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 186 L C 2.259 179.129 176.870 0.000 0.000 1.083 186 L CA 1.149 56.001 54.840 0.021 0.000 0.752 186 L CB -0.437 41.697 42.059 0.125 0.000 0.899 186 L HN 0.369 nan 8.230 nan 0.000 0.433 187 T N -0.571 113.974 114.554 -0.016 0.000 2.737 187 T HA -0.159 4.191 4.350 -0.000 0.000 0.265 187 T C 1.988 176.669 174.700 -0.031 0.000 1.038 187 T CA 1.306 63.399 62.100 -0.012 0.000 1.144 187 T CB -0.141 68.720 68.868 -0.011 0.000 0.866 187 T HN 0.320 nan 8.240 nan 0.000 0.434 188 R N 0.351 120.807 120.500 -0.074 0.000 2.246 188 R HA 0.303 4.643 4.340 -0.000 0.000 0.199 188 R C 1.401 177.640 176.300 -0.101 0.000 0.984 188 R CA 0.431 56.484 56.100 -0.078 0.000 1.015 188 R CB 0.221 30.467 30.300 -0.091 0.000 0.930 188 R HN 0.428 nan 8.270 nan 0.000 0.475 189 G N 1.740 110.426 108.800 -0.190 0.000 2.289 189 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.280 189 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.280 189 G C -0.276 174.377 174.900 -0.411 0.000 1.089 189 G CA -0.364 44.594 45.100 -0.237 0.000 0.939 189 G HN 0.104 nan 8.290 nan 0.000 0.499 190 I N 0.698 120.881 120.570 -0.646 0.000 2.328 190 I HA 0.491 4.661 4.170 -0.000 0.000 0.287 190 I C -0.113 175.638 176.117 -0.611 0.000 1.012 190 I CA -1.300 59.748 61.300 -0.420 0.000 1.195 190 I CB 0.530 38.375 38.000 -0.259 0.000 1.350 190 I HN 0.148 nan 8.210 nan 0.000 0.464 191 Y N 6.063 126.344 120.300 -0.032 0.000 2.485 191 Y HA 0.513 5.063 4.550 -0.000 0.000 0.345 191 Y C -2.181 173.702 175.900 -0.028 0.000 0.998 191 Y CA -2.923 55.159 58.100 -0.031 0.000 1.059 191 Y CB 1.051 39.505 38.460 -0.009 0.000 1.234 191 Y HN 0.408 nan 8.280 nan 0.000 0.461 192 P HA 0.025 nan 4.420 nan 0.000 0.267 192 P C -0.501 176.845 177.300 0.078 0.000 1.201 192 P CA 0.206 63.346 63.100 0.067 0.000 0.775 192 P CB 0.487 32.224 31.700 0.061 0.000 0.854 193 T N 1.219 115.806 114.554 0.055 0.000 2.867 193 T HA 0.669 5.019 4.350 -0.000 0.000 0.282 193 T C -0.203 174.539 174.700 0.069 0.000 1.000 193 T CA -0.159 61.974 62.100 0.055 0.000 1.042 193 T CB 1.032 69.915 68.868 0.026 0.000 0.973 193 T HN 0.450 nan 8.240 nan 0.000 0.465 194 A N 1.999 124.869 122.820 0.084 0.000 2.566 194 A HA 0.907 5.227 4.320 -0.000 0.000 0.292 194 A C -1.481 176.151 177.584 0.080 0.000 1.112 194 A CA -0.674 51.412 52.037 0.081 0.000 0.707 194 A CB 1.667 20.710 19.000 0.072 0.000 1.302 194 A HN 0.657 nan 8.150 nan 0.000 0.409 195 V N 0.847 120.796 119.914 0.058 0.000 2.817 195 V HA 0.611 4.731 4.120 -0.000 0.000 0.303 195 V C -0.318 175.813 176.094 0.062 0.000 1.151 195 V CA -0.055 62.246 62.300 0.002 0.000 0.929 195 V CB 2.227 34.008 31.823 -0.069 0.000 1.030 195 V HN 1.325 nan 8.190 nan 0.000 0.427 196 T N 2.660 117.253 114.554 0.064 0.000 2.888 196 T HA 0.882 5.232 4.350 -0.000 0.000 0.284 196 T C -0.747 174.023 174.700 0.116 0.000 1.017 196 T CA -0.662 61.525 62.100 0.146 0.000 1.022 196 T CB 1.970 70.941 68.868 0.172 0.000 1.013 196 T HN 0.407 nan 8.240 nan 0.000 0.465 197 I N 1.656 122.324 120.570 0.164 0.000 2.478 197 I HA 0.552 4.722 4.170 -0.000 0.000 0.287 197 I C 0.013 176.231 176.117 0.167 0.000 1.042 197 I CA -0.553 60.830 61.300 0.138 0.000 1.067 197 I CB 2.302 40.403 38.000 0.170 0.000 1.233 197 I HN 0.832 nan 8.210 nan 0.000 0.431 198 T N 2.291 116.874 114.554 0.047 0.000 2.696 198 T HA 0.144 4.494 4.350 -0.000 0.000 0.291 198 T C 0.544 174.850 174.700 -0.657 0.000 1.095 198 T CA -0.260 61.773 62.100 -0.112 0.000 1.026 198 T CB 1.905 70.793 68.868 0.033 0.000 1.390 198 T HN 0.693 nan 8.240 nan 0.000 0.513 199 Q N -0.042 119.175 119.800 -0.972 0.000 2.325 199 Q HA -0.167 4.173 4.340 -0.000 0.000 0.211 199 Q C 1.821 177.705 176.000 -0.193 0.000 0.988 199 Q CA 2.000 57.312 55.803 -0.817 0.000 0.887 199 Q CB -0.422 28.119 28.738 -0.329 0.000 0.915 199 Q HN 0.677 nan 8.270 nan 0.000 0.440 200 A N -0.435 122.323 122.820 -0.104 0.000 2.067 200 A HA 0.324 4.644 4.320 -0.000 0.000 0.217 200 A C 0.992 178.552 177.584 -0.041 0.000 1.156 200 A CA 1.244 53.269 52.037 -0.020 0.000 0.683 200 A CB -0.096 18.889 19.000 -0.026 0.000 0.808 200 A HN 0.573 nan 8.150 nan 0.000 0.455 201 G N -2.434 106.327 108.800 -0.065 0.000 2.331 201 G HA2 0.488 4.448 3.960 -0.000 0.000 0.479 201 G HA3 0.488 4.448 3.960 -0.000 0.000 0.479 201 G C -0.362 174.443 174.900 -0.158 0.000 1.262 201 G CA -0.333 44.569 45.100 -0.330 0.000 1.029 201 G HN 1.410 nan 8.290 nan 0.000 0.487 202 A N -0.772 121.934 122.820 -0.189 0.000 2.290 202 A HA 0.849 5.169 4.320 -0.000 0.000 0.310 202 A C 0.046 177.564 177.584 -0.110 0.000 1.202 202 A CA 0.093 52.071 52.037 -0.098 0.000 0.837 202 A CB 1.039 19.988 19.000 -0.086 0.000 1.139 202 A HN 2.042 nan 8.150 nan 0.000 0.509 203 V N 2.246 122.107 119.914 -0.089 0.000 2.841 203 V HA 0.354 4.474 4.120 -0.000 0.000 0.310 203 V C -0.466 175.570 176.094 -0.096 0.000 1.090 203 V CA -0.961 61.295 62.300 -0.073 0.000 0.930 203 V CB 1.640 33.457 31.823 -0.010 0.000 1.014 203 V HN 0.887 nan 8.190 nan 0.000 0.425 204 H N 1.877 120.954 119.070 0.012 0.000 2.767 204 H HA 0.339 4.895 4.556 -0.000 0.000 0.316 204 H C -0.143 175.190 175.328 0.008 0.000 1.059 204 H CA 0.079 56.133 56.048 0.009 0.000 1.461 204 H CB 1.811 31.570 29.762 -0.004 0.000 1.475 204 H HN 0.468 nan 8.280 nan 0.000 0.531 205 V N 3.852 123.838 119.914 0.119 0.000 2.715 205 V HA -0.039 4.081 4.120 -0.000 0.000 0.299 205 V C 0.807 176.938 176.094 0.061 0.000 1.054 205 V CA -0.255 62.087 62.300 0.071 0.000 1.077 205 V CB 1.149 33.003 31.823 0.053 0.000 0.972 205 V HN 0.859 nan 8.190 nan 0.000 0.484 206 S N 2.469 118.186 115.700 0.028 0.000 2.601 206 S HA 0.186 4.656 4.470 -0.000 0.000 0.271 206 S C 0.989 175.577 174.600 -0.021 0.000 1.305 206 S CA -0.176 58.026 58.200 0.004 0.000 1.022 206 S CB 1.067 64.262 63.200 -0.008 0.000 0.940 206 S HN 0.838 nan 8.310 nan 0.000 0.525 207 E N 1.256 121.435 120.200 -0.035 0.000 2.160 207 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 207 E C 1.587 178.095 176.600 -0.154 0.000 0.991 207 E CA 1.595 57.951 56.400 -0.074 0.000 0.810 207 E CB -0.094 29.571 29.700 -0.058 0.000 0.742 207 E HN 0.844 nan 8.360 nan 0.000 0.466 208 E N -0.371 119.761 120.200 -0.113 0.000 2.017 208 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 208 E C 2.158 178.689 176.600 -0.116 0.000 0.997 208 E CA 1.837 58.162 56.400 -0.124 0.000 0.804 208 E CB -0.188 29.467 29.700 -0.074 0.000 0.757 208 E HN 0.287 nan 8.360 nan 0.000 0.448 209 T N 0.761 115.273 114.554 -0.070 0.000 2.778 209 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 209 T C 1.921 176.590 174.700 -0.052 0.000 1.050 209 T CA 1.760 63.831 62.100 -0.048 0.000 1.137 209 T CB -0.384 68.470 68.868 -0.024 0.000 0.860 209 T HN 0.194 nan 8.240 nan 0.000 0.468 210 T N 2.009 116.521 114.554 -0.071 0.000 2.706 210 T HA -0.088 4.262 4.350 -0.000 0.000 0.255 210 T C 2.546 177.181 174.700 -0.109 0.000 1.048 210 T CA 1.523 63.594 62.100 -0.047 0.000 1.153 210 T CB -0.614 68.246 68.868 -0.014 0.000 0.865 210 T HN 0.613 nan 8.240 nan 0.000 0.414 211 S N 1.817 117.278 115.700 -0.397 0.000 2.387 211 S HA -0.202 4.268 4.470 -0.000 0.000 0.230 211 S C 1.980 176.454 174.600 -0.210 0.000 1.035 211 S CA 1.174 58.955 58.200 -0.697 0.000 1.014 211 S CB -0.516 61.911 63.200 -1.289 0.000 0.836 211 S HN 0.304 nan 8.310 nan 0.000 0.466 212 E N 1.505 121.613 120.200 -0.153 0.000 2.017 212 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 212 E C 2.122 178.713 176.600 -0.015 0.000 0.997 212 E CA 1.292 57.653 56.400 -0.065 0.000 0.804 212 E CB -0.568 29.096 29.700 -0.060 0.000 0.757 212 E HN 0.586 nan 8.360 nan 0.000 0.448 213 L N 0.417 121.635 121.223 -0.008 0.000 2.189 213 L HA -0.235 4.105 4.340 -0.000 0.000 0.214 213 L C 2.448 179.357 176.870 0.066 0.000 1.097 213 L CA 1.043 55.895 54.840 0.021 0.000 0.764 213 L CB -0.341 41.731 42.059 0.021 0.000 0.900 213 L HN 0.118 nan 8.230 nan 0.000 0.436 214 A N 0.186 123.072 122.820 0.110 0.000 1.855 214 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 214 A C 2.316 180.005 177.584 0.174 0.000 1.191 214 A CA 1.396 53.570 52.037 0.228 0.000 0.613 214 A CB -0.414 18.807 19.000 0.368 0.000 0.829 214 A HN 0.342 nan 8.150 nan 0.000 0.442 215 R N -0.834 119.743 120.500 0.128 0.000 2.081 215 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 215 R C 2.501 178.815 176.300 0.023 0.000 1.131 215 R CA 1.449 57.596 56.100 0.078 0.000 0.960 215 R CB -0.427 29.910 30.300 0.061 0.000 0.856 215 R HN 0.564 nan 8.270 nan 0.000 0.436 216 R N 1.396 121.905 120.500 0.016 0.000 2.105 216 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 216 R C 2.185 178.471 176.300 -0.023 0.000 1.135 216 R CA 1.489 57.586 56.100 -0.004 0.000 0.967 216 R CB -0.268 30.030 30.300 -0.003 0.000 0.861 216 R HN 0.213 nan 8.270 nan 0.000 0.442 217 I N 1.018 121.574 120.570 -0.023 0.000 2.226 217 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 217 I C 0.680 176.713 176.117 -0.140 0.000 1.100 217 I CA 0.545 61.803 61.300 -0.070 0.000 1.374 217 I CB -0.169 37.794 38.000 -0.062 0.000 1.057 217 I HN -0.096 nan 8.210 nan 0.000 0.413 218 V N 3.097 122.913 119.914 -0.163 0.000 2.442 218 V HA 0.133 4.253 4.120 -0.000 0.000 0.272 218 V C 0.929 176.961 176.094 -0.104 0.000 0.989 218 V CA 0.138 62.328 62.300 -0.183 0.000 1.123 218 V CB -1.706 30.042 31.823 -0.124 0.000 1.008 218 V HN 0.537 nan 8.190 nan 0.000 0.469 219 A N 0.000 122.756 122.820 -0.106 0.000 2.254 219 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 219 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 219 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 219 A HN 0.000 nan 8.150 nan 0.000 0.486