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 1ys7_1_B DATA FIRST_RESID 7 DATA SEQUENCE SPRVLVVDDD SDVLASLERG LRLSGFEVAT AVDGAEALRS ATENRPDAIV DATA SEQUENCE LDINMPVLDG VSVVTALRAM DNDVPVCVLS ARSSVDDRVA GLEAGADDYL DATA SEQUENCE VKPFVLAELV ARVKALLRRR GSTATSSSET ITVGPLEVDI PGRRARVNGV DATA SEQUENCE DVDLTKREFD LLAVLAEHKT AVLSRAQLLE LVWGYDFAAD TNVVDVFIGY DATA SEQUENCE LRRKLEAGXG PRLLHTVRGV GFVLRMQ 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.655 174.600 0.092 0.000 1.055 7 S CA 0.000 58.219 58.200 0.032 0.000 1.107 7 S CB 0.000 63.209 63.200 0.014 0.000 0.593 8 P HA 0.351 nan 4.420 nan 0.000 0.271 8 P C -0.516 176.911 177.300 0.211 0.000 1.218 8 P CA -0.051 63.169 63.100 0.200 0.000 0.780 8 P CB 0.417 32.299 31.700 0.304 0.000 0.901 9 R N 2.029 122.596 120.500 0.111 0.000 2.221 9 R HA 0.422 4.762 4.340 -0.000 0.000 0.327 9 R C -1.284 175.027 176.300 0.018 0.000 1.033 9 R CA -0.488 55.656 56.100 0.073 0.000 0.887 9 R CB 0.405 30.732 30.300 0.046 0.000 1.057 9 R HN 0.244 nan 8.270 nan 0.000 0.455 10 V N 6.497 126.403 119.914 -0.012 0.000 2.409 10 V HA 0.255 4.375 4.120 -0.000 0.000 0.291 10 V C -0.540 175.526 176.094 -0.047 0.000 1.020 10 V CA -0.959 61.281 62.300 -0.099 0.000 0.848 10 V CB 1.505 33.167 31.823 -0.269 0.000 0.990 10 V HN 0.615 nan 8.190 nan 0.000 0.430 11 L N 7.329 128.530 121.223 -0.037 0.000 2.265 11 L HA 0.614 4.954 4.340 -0.000 0.000 0.288 11 L C -0.373 176.487 176.870 -0.017 0.000 1.058 11 L CA 0.426 55.256 54.840 -0.015 0.000 0.809 11 L CB 1.290 43.345 42.059 -0.006 0.000 1.179 11 L HN 0.446 nan 8.230 nan 0.000 0.429 12 V N 5.914 125.826 119.914 -0.003 0.000 2.459 12 V HA 0.588 4.708 4.120 -0.000 0.000 0.295 12 V C -0.433 175.673 176.094 0.021 0.000 1.029 12 V CA -0.653 61.653 62.300 0.009 0.000 0.874 12 V CB 1.727 33.562 31.823 0.019 0.000 0.985 12 V HN 0.539 nan 8.190 nan 0.000 0.438 13 V N 3.864 123.795 119.914 0.028 0.000 2.525 13 V HA 0.657 4.777 4.120 -0.000 0.000 0.299 13 V C -0.872 175.246 176.094 0.039 0.000 1.034 13 V CA -0.342 61.976 62.300 0.029 0.000 0.863 13 V CB 1.760 33.599 31.823 0.026 0.000 0.999 13 V HN 0.968 nan 8.190 nan 0.000 0.423 14 D N 2.742 123.163 120.400 0.035 0.000 2.836 14 D HA 0.159 4.799 4.640 -0.000 0.000 0.215 14 D C -0.257 176.060 176.300 0.028 0.000 1.255 14 D CA -0.259 53.765 54.000 0.039 0.000 0.822 14 D CB 2.778 43.608 40.800 0.049 0.000 1.656 14 D HN 0.649 nan 8.370 nan 0.000 0.511 15 D N 0.973 121.388 120.400 0.025 0.000 2.355 15 D HA -0.082 4.558 4.640 -0.000 0.000 0.218 15 D C 0.157 176.466 176.300 0.015 0.000 1.004 15 D CA -0.004 54.007 54.000 0.018 0.000 0.880 15 D CB 0.354 41.164 40.800 0.017 0.000 0.911 15 D HN 0.207 nan 8.370 nan 0.000 0.528 16 D N 1.407 121.816 120.400 0.015 0.000 2.365 16 D HA 0.018 4.658 4.640 -0.000 0.000 0.237 16 D C 1.291 177.594 176.300 0.006 0.000 1.190 16 D CA -0.064 53.941 54.000 0.008 0.000 0.867 16 D CB 1.379 42.183 40.800 0.006 0.000 1.050 16 D HN 0.025 nan 8.370 nan 0.000 0.491 17 S N 2.874 118.576 115.700 0.004 0.000 2.419 17 S HA -0.173 4.297 4.470 -0.000 0.000 0.233 17 S C 1.202 175.802 174.600 0.000 0.000 1.016 17 S CA 0.663 58.866 58.200 0.004 0.000 0.974 17 S CB 0.137 63.339 63.200 0.004 0.000 0.786 17 S HN 0.461 nan 8.310 nan 0.000 0.492 18 D N 1.649 122.046 120.400 -0.005 0.000 2.097 18 D HA -0.033 4.607 4.640 -0.000 0.000 0.197 18 D C 2.161 178.450 176.300 -0.018 0.000 0.984 18 D CA 1.189 55.182 54.000 -0.012 0.000 0.826 18 D CB -0.395 40.394 40.800 -0.018 0.000 0.973 18 D HN 0.350 nan 8.370 nan 0.000 0.460 19 V N 1.311 121.213 119.914 -0.020 0.000 2.427 19 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 19 V C 2.475 178.568 176.094 -0.001 0.000 1.051 19 V CA 0.883 63.167 62.300 -0.027 0.000 1.048 19 V CB -0.374 31.435 31.823 -0.024 0.000 0.666 19 V HN 0.104 nan 8.190 nan 0.000 0.456 20 L N 0.864 122.093 121.223 0.011 0.000 2.046 20 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 20 L C 2.443 179.325 176.870 0.019 0.000 1.077 20 L CA 2.361 57.214 54.840 0.021 0.000 0.747 20 L CB -0.933 41.138 42.059 0.020 0.000 0.896 20 L HN 0.230 nan 8.230 nan 0.000 0.432 21 A N -1.823 121.002 122.820 0.010 0.000 1.898 21 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 21 A C 2.514 180.104 177.584 0.010 0.000 1.181 21 A CA 1.773 53.815 52.037 0.010 0.000 0.620 21 A CB -1.078 17.925 19.000 0.004 0.000 0.819 21 A HN 0.518 nan 8.150 nan 0.000 0.442 22 S N -0.259 115.441 115.700 0.001 0.000 2.359 22 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 22 S C 1.942 176.552 174.600 0.017 0.000 1.035 22 S CA 1.605 59.803 58.200 -0.003 0.000 1.018 22 S CB -0.499 62.682 63.200 -0.032 0.000 0.876 22 S HN 0.488 nan 8.310 nan 0.000 0.448 23 L N 1.027 122.268 121.223 0.031 0.000 2.093 23 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 23 L C 2.776 179.683 176.870 0.061 0.000 1.085 23 L CA 1.635 56.514 54.840 0.065 0.000 0.755 23 L CB -0.653 41.462 42.059 0.093 0.000 0.904 23 L HN 0.497 nan 8.230 nan 0.000 0.435 24 E N 0.824 121.051 120.200 0.046 0.000 2.051 24 E HA -0.287 4.063 4.350 -0.000 0.000 0.192 24 E C 2.331 178.961 176.600 0.051 0.000 0.991 24 E CA 1.317 57.745 56.400 0.046 0.000 0.799 24 E CB 0.092 29.813 29.700 0.034 0.000 0.748 24 E HN 0.272 nan 8.360 nan 0.000 0.449 25 R N -0.330 120.194 120.500 0.039 0.000 2.082 25 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 25 R C 2.434 178.762 176.300 0.046 0.000 1.136 25 R CA 1.933 58.053 56.100 0.035 0.000 0.935 25 R CB -0.722 29.591 30.300 0.022 0.000 0.842 25 R HN 0.287 nan 8.270 nan 0.000 0.430 26 G N 0.455 109.286 108.800 0.052 0.000 2.421 26 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 26 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 26 G C 1.436 176.396 174.900 0.101 0.000 1.171 26 G CA 0.824 45.962 45.100 0.063 0.000 0.775 26 G HN 0.253 nan 8.290 nan 0.000 0.543 27 L N -0.358 120.947 121.223 0.135 0.000 2.083 27 L HA -0.030 4.310 4.340 -0.000 0.000 0.209 27 L C 3.144 180.159 176.870 0.242 0.000 1.083 27 L CA 0.842 55.830 54.840 0.247 0.000 0.752 27 L CB -0.301 41.874 42.059 0.194 0.000 0.899 27 L HN 0.146 nan 8.230 nan 0.000 0.433 28 R N -0.085 120.498 120.500 0.138 0.000 2.092 28 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 28 R C 2.288 178.614 176.300 0.042 0.000 1.119 28 R CA 1.117 57.273 56.100 0.093 0.000 0.970 28 R CB -0.283 30.054 30.300 0.062 0.000 0.864 28 R HN 0.345 nan 8.270 nan 0.000 0.440 29 L N 0.106 121.350 121.223 0.036 0.000 2.201 29 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 29 L C 1.721 178.576 176.870 -0.024 0.000 1.105 29 L CA 1.015 55.858 54.840 0.005 0.000 0.775 29 L CB -0.045 42.020 42.059 0.010 0.000 0.913 29 L HN 0.092 nan 8.230 nan 0.000 0.440 30 S N -0.773 114.916 115.700 -0.017 0.000 2.593 30 S HA 0.201 4.671 4.470 -0.000 0.000 0.217 30 S C 1.283 175.704 174.600 -0.299 0.000 0.966 30 S CA 0.672 58.820 58.200 -0.088 0.000 0.914 30 S CB 0.594 63.807 63.200 0.021 0.000 0.776 30 S HN 0.640 nan 8.310 nan 0.000 0.523 31 G N 0.712 109.352 108.800 -0.266 0.000 2.184 31 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.206 31 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.206 31 G C -0.143 174.519 174.900 -0.396 0.000 0.995 31 G CA -0.713 44.171 45.100 -0.360 0.000 0.651 31 G HN 0.369 nan 8.290 nan 0.000 0.511 32 F N 1.239 121.190 119.950 0.001 0.000 2.399 32 F HA 0.610 5.137 4.527 0.000 0.000 0.328 32 F C 0.759 176.563 175.800 0.006 0.000 1.084 32 F CA -1.109 56.893 58.000 0.004 0.000 1.053 32 F CB 1.243 40.246 39.000 0.005 0.000 1.209 32 F HN 0.091 nan 8.300 nan 0.000 0.502 33 E N 1.855 122.185 120.200 0.217 0.000 2.194 33 E HA 0.440 4.790 4.350 -0.000 0.000 0.284 33 E C -1.513 175.156 176.600 0.116 0.000 1.035 33 E CA -0.322 56.153 56.400 0.124 0.000 0.836 33 E CB 0.836 30.588 29.700 0.087 0.000 1.070 33 E HN 0.425 nan 8.360 nan 0.000 0.401 34 V N 3.520 123.487 119.914 0.089 0.000 2.459 34 V HA 0.655 4.775 4.120 -0.000 0.000 0.295 34 V C -0.013 176.104 176.094 0.039 0.000 1.029 34 V CA -0.613 61.724 62.300 0.062 0.000 0.874 34 V CB 1.311 33.175 31.823 0.069 0.000 0.985 34 V HN 0.813 nan 8.190 nan 0.000 0.438 35 A N 3.330 126.166 122.820 0.026 0.000 2.356 35 A HA 0.974 5.294 4.320 -0.000 0.000 0.323 35 A C 0.010 177.604 177.584 0.017 0.000 1.119 35 A CA -0.357 51.693 52.037 0.021 0.000 0.790 35 A CB 1.827 20.837 19.000 0.017 0.000 1.273 35 A HN 0.944 nan 8.150 nan 0.000 0.452 36 T N -1.789 112.775 114.554 0.017 0.000 2.916 36 T HA 0.878 5.228 4.350 -0.000 0.000 0.292 36 T C -0.453 174.256 174.700 0.015 0.000 1.055 36 T CA -0.138 61.972 62.100 0.017 0.000 1.009 36 T CB 1.793 70.673 68.868 0.019 0.000 1.118 36 T HN 2.131 nan 8.240 nan 0.000 0.497 37 A N 0.734 123.564 122.820 0.016 0.000 2.549 37 A HA 0.709 5.029 4.320 -0.000 0.000 0.297 37 A C 0.650 178.244 177.584 0.017 0.000 1.061 37 A CA -0.295 51.751 52.037 0.015 0.000 0.690 37 A CB 1.470 20.478 19.000 0.014 0.000 1.287 37 A HN 1.788 nan 8.150 nan 0.000 0.402 38 V N -1.648 118.275 119.914 0.015 0.000 3.660 38 V HA 0.421 4.541 4.120 -0.000 0.000 0.276 38 V C 0.045 176.148 176.094 0.015 0.000 1.317 38 V CA 1.449 63.758 62.300 0.015 0.000 1.097 38 V CB -0.940 30.890 31.823 0.012 0.000 0.863 38 V HN 1.018 nan 8.190 nan 0.000 0.438 39 D N -2.020 118.389 120.400 0.015 0.000 2.692 39 D HA 0.433 5.073 4.640 -0.000 0.000 0.303 39 D C 1.037 177.346 176.300 0.014 0.000 1.278 39 D CA 0.130 54.139 54.000 0.014 0.000 0.852 39 D CB 0.804 41.611 40.800 0.012 0.000 1.375 39 D HN -0.019 nan 8.370 nan 0.000 0.453 40 G N -0.679 108.129 108.800 0.013 0.000 2.443 40 G HA2 0.080 4.040 3.960 -0.000 0.000 0.219 40 G HA3 0.080 4.040 3.960 -0.000 0.000 0.219 40 G C 1.274 176.180 174.900 0.010 0.000 1.131 40 G CA 1.011 46.119 45.100 0.013 0.000 0.775 40 G HN 0.680 nan 8.290 nan 0.000 0.547 41 A N 1.033 123.858 122.820 0.009 0.000 1.872 41 A HA 0.042 4.362 4.320 -0.000 0.000 0.214 41 A C 2.115 179.703 177.584 0.008 0.000 1.187 41 A CA 1.661 53.702 52.037 0.007 0.000 0.614 41 A CB -0.365 18.639 19.000 0.006 0.000 0.826 41 A HN 0.387 nan 8.150 nan 0.000 0.442 42 E N -0.124 120.081 120.200 0.009 0.000 2.118 42 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 42 E C 2.286 178.892 176.600 0.010 0.000 0.992 42 E CA 0.958 57.363 56.400 0.009 0.000 0.804 42 E CB -0.287 29.419 29.700 0.010 0.000 0.741 42 E HN 0.621 nan 8.360 nan 0.000 0.458 43 A N 1.330 124.157 122.820 0.011 0.000 1.877 43 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 43 A C 2.218 179.808 177.584 0.009 0.000 1.186 43 A CA 1.029 53.073 52.037 0.011 0.000 0.620 43 A CB -0.670 18.339 19.000 0.014 0.000 0.822 43 A HN 0.130 nan 8.150 nan 0.000 0.443 44 L N -1.052 120.176 121.223 0.009 0.000 2.083 44 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 44 L C 2.806 179.680 176.870 0.006 0.000 1.083 44 L CA 1.792 56.636 54.840 0.007 0.000 0.752 44 L CB -0.456 41.607 42.059 0.006 0.000 0.899 44 L HN 0.512 nan 8.230 nan 0.000 0.433 45 R N -0.344 120.160 120.500 0.006 0.000 2.070 45 R HA -0.183 4.157 4.340 -0.000 0.000 0.233 45 R C 2.575 178.879 176.300 0.007 0.000 1.137 45 R CA 1.825 57.929 56.100 0.006 0.000 0.945 45 R CB -0.361 29.942 30.300 0.006 0.000 0.845 45 R HN 0.118 nan 8.270 nan 0.000 0.430 46 S N -0.280 115.425 115.700 0.008 0.000 2.374 46 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 46 S C 1.938 176.542 174.600 0.007 0.000 1.037 46 S CA 1.420 59.625 58.200 0.008 0.000 1.024 46 S CB -0.343 62.863 63.200 0.009 0.000 0.861 46 S HN 0.576 nan 8.310 nan 0.000 0.456 47 A N 0.033 122.857 122.820 0.007 0.000 1.933 47 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 47 A C 2.340 179.927 177.584 0.006 0.000 1.175 47 A CA 2.143 54.184 52.037 0.006 0.000 0.628 47 A CB -1.295 17.708 19.000 0.006 0.000 0.814 47 A HN 0.570 nan 8.150 nan 0.000 0.444 48 T N -0.190 114.367 114.554 0.005 0.000 2.770 48 T HA -0.091 4.259 4.350 -0.000 0.000 0.263 48 T C 1.738 176.441 174.700 0.005 0.000 1.039 48 T CA 1.628 63.731 62.100 0.004 0.000 1.142 48 T CB -0.169 68.702 68.868 0.004 0.000 0.868 48 T HN 0.654 nan 8.240 nan 0.000 0.435 49 E N 1.128 121.331 120.200 0.006 0.000 2.230 49 E HA 0.060 4.410 4.350 -0.000 0.000 0.192 49 E C 0.079 176.683 176.600 0.007 0.000 0.987 49 E CA 0.460 56.864 56.400 0.006 0.000 0.841 49 E CB 0.213 29.916 29.700 0.006 0.000 0.783 49 E HN 0.510 nan 8.360 nan 0.000 0.481 50 N N 1.370 120.075 118.700 0.008 0.000 2.685 50 N HA 0.179 4.919 4.740 -0.000 0.000 0.252 50 N C -1.222 174.294 175.510 0.010 0.000 1.261 50 N CA -0.263 52.793 53.050 0.010 0.000 0.768 50 N CB 1.166 39.660 38.487 0.012 0.000 1.304 50 N HN -0.097 nan 8.380 nan 0.000 0.536 51 R N 1.855 122.360 120.500 0.009 0.000 2.513 51 R HA 0.077 4.417 4.340 -0.000 0.000 0.333 51 R C -1.908 174.398 176.300 0.010 0.000 0.925 51 R CA -0.508 55.597 56.100 0.008 0.000 1.072 51 R CB -0.275 30.029 30.300 0.007 0.000 0.914 51 R HN 0.328 nan 8.270 nan 0.000 0.408 52 P HA 0.061 nan 4.420 nan 0.000 0.276 52 P C -0.461 176.842 177.300 0.005 0.000 1.244 52 P CA -0.412 62.691 63.100 0.006 0.000 0.801 52 P CB 0.927 32.626 31.700 -0.002 0.000 1.006 53 D N -0.350 120.054 120.400 0.007 0.000 2.289 53 D HA 0.164 4.804 4.640 -0.000 0.000 0.207 53 D C 0.649 176.944 176.300 -0.009 0.000 0.966 53 D CA 0.988 54.993 54.000 0.008 0.000 0.868 53 D CB 0.409 41.226 40.800 0.029 0.000 0.943 53 D HN 0.487 nan 8.370 nan 0.000 0.514 54 A N 0.054 122.854 122.820 -0.033 0.000 2.606 54 A HA 0.663 4.983 4.320 -0.000 0.000 0.293 54 A C -1.468 176.083 177.584 -0.054 0.000 1.082 54 A CA -0.608 51.400 52.037 -0.048 0.000 0.685 54 A CB 1.378 20.329 19.000 -0.082 0.000 1.284 54 A HN 0.003 nan 8.150 nan 0.000 0.408 55 I N 0.891 121.439 120.570 -0.036 0.000 2.533 55 I HA 0.460 4.630 4.170 -0.000 0.000 0.290 55 I C -0.960 175.144 176.117 -0.022 0.000 1.056 55 I CA -1.010 60.276 61.300 -0.024 0.000 1.057 55 I CB 2.223 40.222 38.000 -0.001 0.000 1.240 55 I HN 0.314 nan 8.210 nan 0.000 0.423 56 V N 6.780 126.678 119.914 -0.026 0.000 2.347 56 V HA 0.407 4.527 4.120 -0.000 0.000 0.280 56 V C -0.612 175.494 176.094 0.020 0.000 1.021 56 V CA -0.530 61.763 62.300 -0.013 0.000 0.847 56 V CB 1.655 33.459 31.823 -0.031 0.000 0.990 56 V HN 0.391 nan 8.190 nan 0.000 0.444 57 L N 4.941 126.187 121.223 0.038 0.000 2.406 57 L HA 0.602 4.942 4.340 -0.000 0.000 0.270 57 L C -0.458 176.450 176.870 0.063 0.000 0.982 57 L CA -0.273 54.594 54.840 0.046 0.000 0.843 57 L CB 1.601 43.687 42.059 0.045 0.000 1.225 57 L HN 0.680 nan 8.230 nan 0.000 0.412 58 D N 3.538 123.977 120.400 0.064 0.000 2.424 58 D HA 0.080 4.720 4.640 -0.000 0.000 0.244 58 D C 1.221 177.555 176.300 0.057 0.000 1.134 58 D CA 0.066 54.109 54.000 0.071 0.000 0.881 58 D CB 0.906 41.746 40.800 0.066 0.000 1.191 58 D HN 0.465 nan 8.370 nan 0.000 0.445 59 I N 2.144 122.749 120.570 0.059 0.000 2.277 59 I HA -0.091 4.079 4.170 -0.000 0.000 0.243 59 I C 0.532 176.668 176.117 0.032 0.000 1.094 59 I CA 0.725 62.051 61.300 0.043 0.000 1.393 59 I CB -0.755 37.269 38.000 0.041 0.000 1.078 59 I HN 0.425 nan 8.210 nan 0.000 0.417 60 N N 2.633 121.353 118.700 0.033 0.000 2.437 60 N HA 0.425 5.165 4.740 -0.000 0.000 0.243 60 N C -0.419 175.105 175.510 0.024 0.000 1.041 60 N CA 0.243 53.308 53.050 0.024 0.000 0.940 60 N CB 1.451 39.952 38.487 0.024 0.000 1.133 60 N HN 0.205 nan 8.380 nan 0.000 0.506 61 M N 1.613 121.225 119.600 0.019 0.000 2.622 61 M HA 0.467 4.947 4.480 -0.000 0.000 0.276 61 M C -2.518 173.790 176.300 0.013 0.000 1.265 61 M CA -1.619 53.691 55.300 0.017 0.000 0.850 61 M CB 2.914 35.526 32.600 0.020 0.000 1.720 61 M HN 0.145 nan 8.290 nan 0.000 0.465 62 P HA 0.490 nan 4.420 nan 0.000 0.279 62 P C 0.333 177.637 177.300 0.008 0.000 1.276 62 P CA -0.287 62.818 63.100 0.008 0.000 0.801 62 P CB 1.288 32.993 31.700 0.008 0.000 1.127 63 V N -2.839 117.078 119.914 0.006 0.000 0.575 63 V HA -0.300 3.820 4.120 -0.000 0.000 0.092 63 V C 0.314 176.411 176.094 0.005 0.000 1.919 63 V CA 2.146 64.449 62.300 0.005 0.000 3.435 63 V CB -1.959 29.868 31.823 0.006 0.000 0.726 63 V HN 0.607 nan 8.190 nan 0.000 0.753 64 L N 1.862 123.089 121.223 0.007 0.000 2.516 64 L HA 0.694 5.034 4.340 -0.000 0.000 0.267 64 L C -0.565 176.310 176.870 0.009 0.000 0.957 64 L CA 0.014 54.858 54.840 0.007 0.000 0.860 64 L CB 1.563 43.626 42.059 0.006 0.000 1.265 64 L HN 0.639 nan 8.230 nan 0.000 0.403 65 D N 2.423 122.828 120.400 0.009 0.000 2.411 65 D HA 0.327 4.967 4.640 -0.000 0.000 0.251 65 D C 1.162 177.471 176.300 0.014 0.000 1.201 65 D CA 0.131 54.138 54.000 0.012 0.000 0.996 65 D CB 0.756 41.562 40.800 0.010 0.000 1.101 65 D HN 0.523 nan 8.370 nan 0.000 0.504 66 G N -0.823 107.989 108.800 0.020 0.000 2.422 66 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 66 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 66 G C 1.504 176.417 174.900 0.021 0.000 1.140 66 G CA 0.824 45.939 45.100 0.026 0.000 0.775 66 G HN 0.351 nan 8.290 nan 0.000 0.545 67 V N 1.192 121.114 119.914 0.013 0.000 2.343 67 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 67 V C 3.090 179.186 176.094 0.002 0.000 1.051 67 V CA 2.252 64.554 62.300 0.004 0.000 1.036 67 V CB -0.594 31.225 31.823 -0.007 0.000 0.654 67 V HN 0.359 nan 8.190 nan 0.000 0.451 68 S N -0.249 115.453 115.700 0.003 0.000 2.368 68 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 68 S C 2.043 176.646 174.600 0.005 0.000 1.029 68 S CA 1.352 59.553 58.200 0.001 0.000 0.988 68 S CB -0.190 63.011 63.200 0.001 0.000 0.838 68 S HN 0.374 nan 8.310 nan 0.000 0.462 69 V N 1.608 121.528 119.914 0.010 0.000 2.287 69 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 69 V C 2.323 178.426 176.094 0.014 0.000 1.053 69 V CA 1.633 63.941 62.300 0.013 0.000 1.027 69 V CB -0.751 31.082 31.823 0.017 0.000 0.646 69 V HN 0.345 nan 8.190 nan 0.000 0.447 70 V N -0.413 119.512 119.914 0.018 0.000 2.358 70 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 70 V C 2.556 178.658 176.094 0.013 0.000 1.047 70 V CA 2.524 64.838 62.300 0.022 0.000 1.035 70 V CB -0.972 30.870 31.823 0.032 0.000 0.658 70 V HN 0.615 nan 8.190 nan 0.000 0.452 71 T N 0.498 115.055 114.554 0.005 0.000 2.720 71 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 71 T C 2.055 176.755 174.700 -0.000 0.000 1.037 71 T CA 1.742 63.841 62.100 -0.002 0.000 1.144 71 T CB -0.422 68.441 68.868 -0.008 0.000 0.864 71 T HN 0.577 nan 8.240 nan 0.000 0.444 72 A N 1.135 123.956 122.820 0.002 0.000 1.873 72 A HA 0.033 4.353 4.320 -0.000 0.000 0.215 72 A C 2.324 179.910 177.584 0.002 0.000 1.186 72 A CA 1.151 53.189 52.037 0.001 0.000 0.616 72 A CB -0.856 18.146 19.000 0.002 0.000 0.823 72 A HN 0.461 nan 8.150 nan 0.000 0.442 73 L N -0.837 120.390 121.223 0.006 0.000 2.012 73 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 73 L C 2.861 179.734 176.870 0.004 0.000 1.073 73 L CA 1.356 56.200 54.840 0.006 0.000 0.748 73 L CB -0.529 41.537 42.059 0.011 0.000 0.891 73 L HN 0.277 nan 8.230 nan 0.000 0.431 74 R N 0.227 120.730 120.500 0.006 0.000 2.092 74 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 74 R C 2.267 178.566 176.300 -0.003 0.000 1.119 74 R CA 1.352 57.454 56.100 0.004 0.000 0.970 74 R CB -1.223 29.082 30.300 0.009 0.000 0.864 74 R HN 0.360 nan 8.270 nan 0.000 0.440 75 A N 1.058 123.876 122.820 -0.003 0.000 1.978 75 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 75 A C 1.949 179.529 177.584 -0.007 0.000 1.170 75 A CA 1.303 53.337 52.037 -0.006 0.000 0.636 75 A CB -0.399 18.597 19.000 -0.006 0.000 0.810 75 A HN 0.228 nan 8.150 nan 0.000 0.448 76 M N -0.546 119.051 119.600 -0.005 0.000 2.568 76 M HA 0.067 4.547 4.480 -0.000 0.000 0.226 76 M C -0.351 175.944 176.300 -0.008 0.000 1.148 76 M CA 0.127 55.423 55.300 -0.006 0.000 1.007 76 M CB -0.062 32.536 32.600 -0.004 0.000 1.651 76 M HN 0.202 nan 8.290 nan 0.000 0.488 77 D N 1.129 121.523 120.400 -0.010 0.000 2.837 77 D HA -0.170 4.470 4.640 -0.000 0.000 0.230 77 D C -0.287 176.006 176.300 -0.012 0.000 1.152 77 D CA 0.806 54.797 54.000 -0.014 0.000 0.736 77 D CB -1.314 39.475 40.800 -0.019 0.000 1.084 77 D HN 0.386 nan 8.370 nan 0.000 0.429 78 N N 1.199 119.895 118.700 -0.006 0.000 2.420 78 N HA 0.073 4.813 4.740 -0.000 0.000 0.249 78 N C -0.084 175.424 175.510 -0.002 0.000 1.033 78 N CA -0.099 52.949 53.050 -0.004 0.000 0.944 78 N CB 0.792 39.279 38.487 -0.000 0.000 1.113 78 N HN -0.150 nan 8.380 nan 0.000 0.502 79 D N 2.118 122.515 120.400 -0.005 0.000 2.370 79 D HA 0.005 4.645 4.640 -0.000 0.000 0.230 79 D C 0.263 176.563 176.300 -0.000 0.000 1.143 79 D CA -0.060 53.938 54.000 -0.004 0.000 0.834 79 D CB 0.164 40.956 40.800 -0.014 0.000 0.944 79 D HN 0.255 nan 8.370 nan 0.000 0.504 80 V N 2.324 122.240 119.914 0.003 0.000 2.644 80 V HA -0.004 4.116 4.120 -0.000 0.000 0.305 80 V C -2.218 173.882 176.094 0.009 0.000 1.053 80 V CA -0.884 61.418 62.300 0.004 0.000 1.186 80 V CB 0.734 32.560 31.823 0.004 0.000 0.895 80 V HN -0.011 nan 8.190 nan 0.000 0.490 81 P HA 0.252 nan 4.420 nan 0.000 0.271 81 P C -1.162 176.151 177.300 0.023 0.000 1.216 81 P CA 0.114 63.223 63.100 0.015 0.000 0.771 81 P CB 0.751 32.457 31.700 0.010 0.000 0.864 82 V N 3.480 123.422 119.914 0.048 0.000 2.577 82 V HA 0.266 4.386 4.120 -0.000 0.000 0.303 82 V C -0.283 175.864 176.094 0.089 0.000 1.042 82 V CA -0.521 61.813 62.300 0.056 0.000 0.872 82 V CB 2.145 34.006 31.823 0.064 0.000 0.998 82 V HN 0.669 nan 8.190 nan 0.000 0.423 83 C N 6.984 126.323 119.300 0.065 0.000 2.281 83 C HA 0.764 5.224 4.460 -0.000 0.000 0.325 83 C C 0.206 175.244 174.990 0.081 0.000 1.282 83 C CA -0.483 58.585 59.018 0.083 0.000 1.640 83 C CB 0.011 27.765 27.740 0.022 0.000 2.288 83 C HN 0.857 nan 8.230 nan 0.000 0.507 84 V N 6.390 126.385 119.914 0.136 0.000 2.567 84 V HA 0.652 4.772 4.120 -0.000 0.000 0.289 84 V C -0.346 175.829 176.094 0.135 0.000 1.049 84 V CA -0.483 61.892 62.300 0.125 0.000 0.969 84 V CB 1.184 33.087 31.823 0.135 0.000 0.995 84 V HN 0.784 nan 8.190 nan 0.000 0.471 85 L N 4.723 126.015 121.223 0.116 0.000 2.331 85 L HA 0.891 5.231 4.340 -0.000 0.000 0.275 85 L C 0.227 177.183 176.870 0.144 0.000 1.022 85 L CA -0.209 54.719 54.840 0.147 0.000 0.812 85 L CB 1.938 44.107 42.059 0.185 0.000 1.257 85 L HN 1.084 nan 8.230 nan 0.000 0.435 86 S N 0.683 116.482 115.700 0.164 0.000 2.588 86 S HA 0.774 5.244 4.470 -0.000 0.000 0.269 86 S C -0.711 173.965 174.600 0.127 0.000 1.157 86 S CA -0.799 57.473 58.200 0.120 0.000 0.824 86 S CB 1.479 64.728 63.200 0.080 0.000 1.126 86 S HN 0.784 nan 8.310 nan 0.000 0.464 87 A N 1.069 123.942 122.820 0.088 0.000 2.425 87 A HA 0.506 4.825 4.320 -0.000 0.000 0.242 87 A C 1.269 178.896 177.584 0.073 0.000 1.077 87 A CA -0.152 51.930 52.037 0.076 0.000 0.781 87 A CB -0.106 18.923 19.000 0.049 0.000 1.020 87 A HN 1.001 nan 8.150 nan 0.000 0.494 88 R N 0.644 121.188 120.500 0.073 0.000 2.139 88 R HA -0.120 4.220 4.340 -0.000 0.000 0.243 88 R C 1.817 178.143 176.300 0.042 0.000 1.145 88 R CA 2.100 58.241 56.100 0.069 0.000 0.976 88 R CB -0.141 30.198 30.300 0.065 0.000 0.866 88 R HN 0.718 nan 8.270 nan 0.000 0.449 89 S N -0.566 115.153 115.700 0.032 0.000 2.527 89 S HA 0.056 4.526 4.470 -0.000 0.000 0.222 89 S C 0.493 175.099 174.600 0.011 0.000 0.985 89 S CA 0.277 58.488 58.200 0.019 0.000 0.921 89 S CB 0.594 63.804 63.200 0.017 0.000 0.772 89 S HN 0.178 nan 8.310 nan 0.000 0.529 90 S N 2.137 117.845 115.700 0.014 0.000 3.697 90 S HA 0.160 4.630 4.470 -0.000 0.000 0.207 90 S C 1.366 175.958 174.600 -0.013 0.000 1.459 90 S CA -0.239 57.964 58.200 0.005 0.000 1.122 90 S CB 0.069 63.279 63.200 0.016 0.000 1.311 90 S HN 0.190 nan 8.310 nan 0.000 0.487 91 V N 1.620 121.520 119.914 -0.023 0.000 2.255 91 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 91 V C 2.076 178.138 176.094 -0.054 0.000 1.051 91 V CA 1.845 64.115 62.300 -0.051 0.000 1.018 91 V CB -0.445 31.354 31.823 -0.041 0.000 0.641 91 V HN 0.467 nan 8.190 nan 0.000 0.445 92 D N -0.090 120.290 120.400 -0.035 0.000 2.149 92 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 92 D C 1.938 178.216 176.300 -0.036 0.000 0.990 92 D CA 1.368 55.348 54.000 -0.033 0.000 0.839 92 D CB -0.340 40.446 40.800 -0.023 0.000 0.948 92 D HN 0.483 nan 8.370 nan 0.000 0.460 93 D N 0.464 120.847 120.400 -0.028 0.000 2.091 93 D HA -0.105 4.534 4.640 -0.000 0.000 0.199 93 D C 2.236 178.521 176.300 -0.024 0.000 0.980 93 D CA 0.782 54.770 54.000 -0.020 0.000 0.831 93 D CB -0.129 40.668 40.800 -0.004 0.000 0.987 93 D HN 0.406 nan 8.370 nan 0.000 0.460 94 R N 0.949 121.426 120.500 -0.038 0.000 2.092 94 R HA -0.031 4.309 4.340 -0.000 0.000 0.231 94 R C 2.225 178.483 176.300 -0.070 0.000 1.119 94 R CA 0.852 56.923 56.100 -0.048 0.000 0.970 94 R CB -0.843 29.402 30.300 -0.093 0.000 0.864 94 R HN -0.011 nan 8.270 nan 0.000 0.440 95 V N 1.883 121.744 119.914 -0.088 0.000 2.343 95 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 95 V C 2.753 178.797 176.094 -0.083 0.000 1.051 95 V CA 1.969 64.240 62.300 -0.048 0.000 1.036 95 V CB -0.711 31.101 31.823 -0.019 0.000 0.654 95 V HN 0.585 nan 8.190 nan 0.000 0.451 96 A N 0.455 123.228 122.820 -0.077 0.000 1.902 96 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 96 A C 2.408 179.948 177.584 -0.074 0.000 1.181 96 A CA 1.977 53.960 52.037 -0.090 0.000 0.623 96 A CB -1.145 17.821 19.000 -0.057 0.000 0.818 96 A HN 0.535 nan 8.150 nan 0.000 0.443 97 G N -0.317 108.465 108.800 -0.029 0.000 2.408 97 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.217 97 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.217 97 G C 1.543 176.462 174.900 0.031 0.000 1.150 97 G CA 0.939 46.045 45.100 0.009 0.000 0.776 97 G HN 0.434 nan 8.290 nan 0.000 0.542 98 L N 0.131 121.375 121.223 0.036 0.000 2.017 98 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 98 L C 2.842 179.643 176.870 -0.114 0.000 1.073 98 L CA 1.327 56.213 54.840 0.077 0.000 0.745 98 L CB -0.512 41.614 42.059 0.112 0.000 0.894 98 L HN 0.256 nan 8.230 nan 0.000 0.432 99 E N 0.253 120.252 120.200 -0.336 0.000 2.160 99 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 99 E C 2.117 178.586 176.600 -0.219 0.000 0.991 99 E CA 1.103 57.204 56.400 -0.498 0.000 0.810 99 E CB -0.148 29.199 29.700 -0.588 0.000 0.742 99 E HN 0.511 nan 8.360 nan 0.000 0.466 100 A N -0.085 122.667 122.820 -0.114 0.000 2.169 100 A HA 0.219 4.539 4.320 -0.000 0.000 0.212 100 A C 1.715 179.297 177.584 -0.004 0.000 1.153 100 A CA 1.020 53.026 52.037 -0.053 0.000 0.756 100 A CB 0.178 19.157 19.000 -0.034 0.000 0.813 100 A HN 0.356 nan 8.150 nan 0.000 0.471 101 G N -2.712 106.108 108.800 0.034 0.000 2.370 101 G HA2 0.281 4.241 3.960 -0.000 0.000 0.174 101 G HA3 0.281 4.241 3.960 -0.000 0.000 0.174 101 G C 0.344 175.332 174.900 0.147 0.000 1.002 101 G CA 0.026 45.181 45.100 0.092 0.000 0.730 101 G HN 1.223 nan 8.290 nan 0.000 0.497 102 A N 0.291 123.215 122.820 0.174 0.000 2.366 102 A HA 0.579 4.899 4.320 -0.000 0.000 0.249 102 A C 1.003 178.784 177.584 0.329 0.000 1.084 102 A CA 0.752 52.913 52.037 0.207 0.000 0.794 102 A CB 0.376 19.496 19.000 0.200 0.000 1.034 102 A HN 0.142 nan 8.150 nan 0.000 0.491 103 D N -0.791 119.764 120.400 0.259 0.000 2.355 103 D HA 0.096 4.736 4.640 -0.000 0.000 0.206 103 D C -0.323 176.209 176.300 0.386 0.000 1.010 103 D CA 0.832 54.967 54.000 0.226 0.000 0.875 103 D CB 0.484 41.335 40.800 0.085 0.000 0.966 103 D HN 0.604 nan 8.370 nan 0.000 0.512 104 D N -1.293 119.344 120.400 0.395 0.000 2.692 104 D HA 0.206 4.846 4.640 -0.000 0.000 0.290 104 D C -1.628 174.882 176.300 0.350 0.000 1.281 104 D CA -0.673 53.569 54.000 0.404 0.000 0.804 104 D CB 1.298 42.295 40.800 0.328 0.000 1.331 104 D HN -0.066 nan 8.370 nan 0.000 0.432 105 Y N -0.567 119.829 120.300 0.160 0.000 2.588 105 Y HA 0.768 5.318 4.550 0.000 0.000 0.343 105 Y C -2.013 173.903 175.900 0.027 0.000 1.065 105 Y CA -1.118 57.036 58.100 0.090 0.000 1.038 105 Y CB 1.416 39.937 38.460 0.101 0.000 1.297 105 Y HN 0.396 nan 8.280 nan 0.000 0.467 106 L N 3.070 124.318 121.223 0.042 0.000 2.455 106 L HA 0.667 5.007 4.340 -0.000 0.000 0.264 106 L C -1.558 175.392 176.870 0.133 0.000 0.968 106 L CA -1.170 53.605 54.840 -0.107 0.000 0.827 106 L CB 2.308 44.116 42.059 -0.418 0.000 1.317 106 L HN 0.742 nan 8.230 nan 0.000 0.407 107 V N 4.099 124.134 119.914 0.201 0.000 2.481 107 V HA 0.312 4.432 4.120 -0.000 0.000 0.286 107 V C 0.081 176.388 176.094 0.356 0.000 1.042 107 V CA -0.656 61.805 62.300 0.269 0.000 0.928 107 V CB 1.797 33.769 31.823 0.248 0.000 0.986 107 V HN 0.674 nan 8.190 nan 0.000 0.462 108 K N 6.195 126.790 120.400 0.326 0.000 2.218 108 K HA 0.383 4.703 4.320 -0.000 0.000 0.276 108 K C -2.326 174.349 176.600 0.125 0.000 1.022 108 K CA -1.225 55.212 56.287 0.250 0.000 0.946 108 K CB 0.739 33.328 32.500 0.148 0.000 1.000 108 K HN 0.477 nan 8.250 nan 0.000 0.468 109 P HA 0.234 nan 4.420 nan 0.000 0.279 109 P C -1.149 176.181 177.300 0.049 0.000 1.252 109 P CA -0.413 62.650 63.100 -0.061 0.000 0.811 109 P CB 0.541 32.188 31.700 -0.088 0.000 1.035 110 F N -0.601 119.356 119.950 0.012 0.000 2.643 110 F HA 0.609 5.136 4.527 -0.000 0.000 0.314 110 F C -0.726 175.070 175.800 -0.007 0.000 1.096 110 F CA -1.754 56.248 58.000 0.004 0.000 0.953 110 F CB 0.552 39.554 39.000 0.003 0.000 1.345 110 F HN 0.215 nan 8.300 nan 0.000 0.468 111 V N 1.123 121.186 119.914 0.248 0.000 2.686 111 V HA 0.342 4.462 4.120 -0.000 0.000 0.295 111 V C 0.982 177.236 176.094 0.266 0.000 1.057 111 V CA -0.606 61.782 62.300 0.147 0.000 1.012 111 V CB 1.320 33.186 31.823 0.070 0.000 1.006 111 V HN 1.166 nan 8.190 nan 0.000 0.477 112 L N 4.399 125.724 121.223 0.169 0.000 2.042 112 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 112 L C 2.542 179.465 176.870 0.088 0.000 1.076 112 L CA 2.743 57.694 54.840 0.185 0.000 0.749 112 L CB -1.032 41.090 42.059 0.105 0.000 0.893 112 L HN 0.945 nan 8.230 nan 0.000 0.432 113 A N -0.790 122.042 122.820 0.021 0.000 1.958 113 A HA -0.295 4.025 4.320 -0.000 0.000 0.221 113 A C 2.158 179.636 177.584 -0.175 0.000 1.178 113 A CA 2.146 54.141 52.037 -0.070 0.000 0.642 113 A CB -0.689 18.267 19.000 -0.074 0.000 0.816 113 A HN 0.677 nan 8.150 nan 0.000 0.453 114 E N -1.129 118.994 120.200 -0.129 0.000 2.106 114 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 114 E C 1.937 178.349 176.600 -0.314 0.000 0.984 114 E CA 1.126 57.383 56.400 -0.238 0.000 0.806 114 E CB -0.199 29.432 29.700 -0.116 0.000 0.750 114 E HN 0.544 nan 8.360 nan 0.000 0.458 115 L N 0.511 121.582 121.223 -0.253 0.000 2.023 115 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 115 L C 2.223 178.988 176.870 -0.175 0.000 1.073 115 L CA 1.234 55.906 54.840 -0.280 0.000 0.745 115 L CB -0.349 41.581 42.059 -0.216 0.000 0.900 115 L HN -0.081 nan 8.230 nan 0.000 0.435 116 V N 0.412 120.274 119.914 -0.087 0.000 2.324 116 V HA -0.347 3.773 4.120 -0.000 0.000 0.250 116 V C 2.805 178.847 176.094 -0.087 0.000 1.060 116 V CA 1.767 64.072 62.300 0.009 0.000 1.042 116 V CB -1.435 30.433 31.823 0.075 0.000 0.650 116 V HN 0.619 nan 8.190 nan 0.000 0.450 117 A N -0.261 122.372 122.820 -0.311 0.000 1.898 117 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 117 A C 2.371 179.752 177.584 -0.337 0.000 1.181 117 A CA 1.776 53.470 52.037 -0.571 0.000 0.620 117 A CB -0.458 17.659 19.000 -1.472 0.000 0.819 117 A HN 0.511 nan 8.150 nan 0.000 0.442 118 R N -0.823 119.509 120.500 -0.279 0.000 2.115 118 R HA -0.009 4.331 4.340 -0.000 0.000 0.226 118 R C 1.922 178.229 176.300 0.010 0.000 1.100 118 R CA 1.157 57.226 56.100 -0.051 0.000 0.980 118 R CB -0.311 29.950 30.300 -0.065 0.000 0.875 118 R HN 0.391 nan 8.270 nan 0.000 0.445 119 V N 1.176 121.051 119.914 -0.064 0.000 2.379 119 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 119 V C 1.982 178.087 176.094 0.019 0.000 1.044 119 V CA 1.622 63.871 62.300 -0.086 0.000 1.036 119 V CB -0.303 31.336 31.823 -0.306 0.000 0.664 119 V HN 0.256 nan 8.190 nan 0.000 0.453 120 K N 0.336 120.797 120.400 0.102 0.000 2.097 120 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 120 K C 2.311 178.999 176.600 0.147 0.000 1.049 120 K CA 1.476 57.860 56.287 0.161 0.000 0.933 120 K CB -0.411 32.178 32.500 0.149 0.000 0.717 120 K HN 0.476 nan 8.250 nan 0.000 0.442 121 A N 1.530 124.458 122.820 0.180 0.000 1.877 121 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 121 A C 2.120 179.813 177.584 0.181 0.000 1.186 121 A CA 1.266 53.453 52.037 0.251 0.000 0.620 121 A CB -0.751 18.517 19.000 0.448 0.000 0.822 121 A HN 0.169 nan 8.150 nan 0.000 0.443 122 L N -0.728 120.585 121.223 0.150 0.000 2.051 122 L HA -0.255 4.085 4.340 -0.000 0.000 0.214 122 L C 2.599 179.501 176.870 0.054 0.000 1.076 122 L CA 1.492 56.384 54.840 0.087 0.000 0.758 122 L CB -0.590 41.501 42.059 0.054 0.000 0.890 122 L HN 0.406 nan 8.230 nan 0.000 0.433 123 L N -1.119 120.142 121.223 0.064 0.000 2.109 123 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 123 L C 2.734 179.639 176.870 0.057 0.000 1.086 123 L CA 0.940 55.816 54.840 0.059 0.000 0.760 123 L CB -0.421 41.690 42.059 0.087 0.000 0.910 123 L HN 0.166 nan 8.230 nan 0.000 0.437 124 R N -0.299 120.244 120.500 0.072 0.000 2.120 124 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 124 R C 1.372 177.693 176.300 0.034 0.000 1.123 124 R CA 0.818 56.955 56.100 0.061 0.000 0.975 124 R CB 0.076 30.427 30.300 0.084 0.000 0.866 124 R HN 0.182 nan 8.270 nan 0.000 0.446 125 R N 1.013 121.525 120.500 0.021 0.000 2.546 125 R HA 0.082 4.422 4.340 -0.000 0.000 0.320 125 R C -0.139 176.137 176.300 -0.039 0.000 1.021 125 R CA -0.136 55.950 56.100 -0.024 0.000 1.088 125 R CB 0.352 30.612 30.300 -0.067 0.000 1.278 125 R HN 0.264 nan 8.270 nan 0.000 0.557 126 R N -0.048 120.444 120.500 -0.013 0.000 2.694 126 R HA 0.145 4.485 4.340 -0.000 0.000 0.268 126 R C 0.339 176.628 176.300 -0.019 0.000 1.061 126 R CA 0.681 56.772 56.100 -0.015 0.000 1.133 126 R CB 0.096 30.397 30.300 0.002 0.000 1.020 126 R HN 0.078 nan 8.270 nan 0.000 0.475 127 G N 0.795 109.582 108.800 -0.022 0.000 2.359 127 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.278 127 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.278 127 G C -0.192 174.697 174.900 -0.019 0.000 0.872 127 G CA 1.235 46.322 45.100 -0.021 0.000 1.185 127 G HN 0.951 nan 8.290 nan 0.000 0.474 128 S N -1.666 114.022 115.700 -0.020 0.000 3.002 128 S HA 0.395 4.865 4.470 -0.000 0.000 0.258 128 S C -0.123 174.473 174.600 -0.008 0.000 0.646 128 S CA 0.491 58.686 58.200 -0.007 0.000 0.732 128 S CB -0.282 62.915 63.200 -0.005 0.000 0.923 128 S HN 1.736 nan 8.310 nan 0.000 0.605 129 T N 1.783 116.339 114.554 0.004 0.000 2.934 129 T HA 0.753 5.103 4.350 -0.000 0.000 0.283 129 T C 0.797 175.497 174.700 -0.000 0.000 1.005 129 T CA -0.239 61.857 62.100 -0.007 0.000 1.041 129 T CB 1.568 70.439 68.868 0.006 0.000 1.042 129 T HN 1.575 nan 8.240 nan 0.000 0.505 130 A N 2.191 125.010 122.820 -0.002 0.000 3.029 130 A HA 0.503 4.823 4.320 -0.000 0.000 0.251 130 A C 0.863 178.466 177.584 0.032 0.000 1.749 130 A CA -0.403 51.645 52.037 0.018 0.000 1.386 130 A CB -1.657 17.358 19.000 0.025 0.000 1.043 130 A HN 1.108 nan 8.150 nan 0.000 0.638 131 T N -3.357 111.205 114.554 0.013 0.000 2.883 131 T HA 0.588 4.938 4.350 -0.000 0.000 0.301 131 T C 0.330 175.023 174.700 -0.010 0.000 1.158 131 T CA 0.128 62.225 62.100 -0.006 0.000 1.007 131 T CB 1.653 70.515 68.868 -0.010 0.000 1.186 131 T HN 0.668 nan 8.240 nan 0.000 0.499 132 S N -0.529 115.154 115.700 -0.028 0.000 2.733 132 S HA 0.309 4.779 4.470 -0.000 0.000 0.247 132 S C 0.472 175.060 174.600 -0.020 0.000 1.043 132 S CA -0.472 57.717 58.200 -0.019 0.000 1.066 132 S CB -0.029 63.160 63.200 -0.019 0.000 1.045 132 S HN 0.669 nan 8.310 nan 0.000 0.586 133 S N 2.050 117.733 115.700 -0.028 0.000 2.563 133 S HA 0.316 4.786 4.470 -0.000 0.000 0.284 133 S C 0.963 175.561 174.600 -0.004 0.000 1.331 133 S CA 0.120 58.308 58.200 -0.021 0.000 1.047 133 S CB 1.391 64.575 63.200 -0.027 0.000 0.859 133 S HN 0.513 nan 8.310 nan 0.000 0.514 134 S N 0.938 116.637 115.700 -0.002 0.000 2.691 134 S HA 0.121 4.591 4.470 -0.000 0.000 0.241 134 S C 0.569 175.174 174.600 0.008 0.000 1.077 134 S CA -0.249 57.953 58.200 0.004 0.000 0.900 134 S CB -0.145 63.056 63.200 0.001 0.000 0.805 134 S HN 0.793 nan 8.310 nan 0.000 0.529 135 E N 1.775 121.978 120.200 0.004 0.000 2.398 135 E HA 0.115 4.465 4.350 -0.000 0.000 0.263 135 E C -0.780 175.828 176.600 0.013 0.000 1.046 135 E CA -0.018 56.386 56.400 0.007 0.000 0.908 135 E CB 0.614 30.316 29.700 0.002 0.000 0.963 135 E HN 0.223 nan 8.360 nan 0.000 0.431 136 T N 4.083 118.648 114.554 0.018 0.000 2.928 136 T HA 0.128 4.478 4.350 -0.000 0.000 0.305 136 T C 0.243 174.955 174.700 0.019 0.000 1.035 136 T CA 0.228 62.345 62.100 0.027 0.000 1.145 136 T CB 0.065 68.950 68.868 0.028 0.000 0.963 136 T HN 0.306 nan 8.240 nan 0.000 0.545 137 I N 2.689 123.271 120.570 0.020 0.000 2.359 137 I HA 0.268 4.438 4.170 -0.000 0.000 0.294 137 I C 0.594 176.718 176.117 0.012 0.000 0.987 137 I CA -0.489 60.815 61.300 0.008 0.000 1.225 137 I CB 1.571 39.569 38.000 -0.003 0.000 1.366 137 I HN 0.504 nan 8.210 nan 0.000 0.466 138 T N 5.590 120.150 114.554 0.010 0.000 2.797 138 T HA 0.516 4.866 4.350 -0.000 0.000 0.279 138 T C -0.404 174.304 174.700 0.014 0.000 0.991 138 T CA -0.459 61.649 62.100 0.013 0.000 0.979 138 T CB 1.673 70.548 68.868 0.013 0.000 0.943 138 T HN 0.225 nan 8.240 nan 0.000 0.444 139 V N 3.448 123.372 119.914 0.016 0.000 2.439 139 V HA 0.588 4.708 4.120 -0.000 0.000 0.277 139 V C 1.015 177.124 176.094 0.025 0.000 1.008 139 V CA -0.081 62.233 62.300 0.022 0.000 0.846 139 V CB 0.442 32.279 31.823 0.024 0.000 1.031 139 V HN 1.234 nan 8.190 nan 0.000 0.441 140 G N 7.171 115.987 108.800 0.025 0.000 2.660 140 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.321 140 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.321 140 G C -0.646 174.266 174.900 0.020 0.000 1.246 140 G CA 0.716 45.830 45.100 0.024 0.000 1.000 140 G HN 0.602 nan 8.290 nan 0.000 0.550 141 P HA 0.294 nan 4.420 nan 0.000 0.249 141 P C 0.445 177.756 177.300 0.018 0.000 1.229 141 P CA 0.322 63.433 63.100 0.017 0.000 0.788 141 P CB 0.123 31.833 31.700 0.016 0.000 1.072 142 L N 0.557 121.791 121.223 0.018 0.000 2.289 142 L HA 0.407 4.747 4.340 -0.000 0.000 0.285 142 L C -0.377 176.505 176.870 0.021 0.000 1.049 142 L CA -0.369 54.482 54.840 0.018 0.000 0.804 142 L CB 0.840 42.905 42.059 0.011 0.000 1.195 142 L HN -0.215 nan 8.230 nan 0.000 0.428 143 E N 3.970 124.187 120.200 0.029 0.000 2.199 143 E HA 0.507 4.857 4.350 -0.000 0.000 0.265 143 E C -1.393 175.238 176.600 0.053 0.000 0.882 143 E CA -0.766 55.655 56.400 0.035 0.000 0.759 143 E CB 2.272 31.994 29.700 0.036 0.000 1.148 143 E HN 0.429 nan 8.360 nan 0.000 0.412 144 V N 2.908 122.851 119.914 0.048 0.000 2.350 144 V HA 0.157 4.277 4.120 -0.000 0.000 0.285 144 V C -0.569 175.597 176.094 0.119 0.000 1.014 144 V CA -0.784 61.561 62.300 0.075 0.000 0.831 144 V CB 1.325 33.131 31.823 -0.027 0.000 1.000 144 V HN 0.625 nan 8.190 nan 0.000 0.433 145 D N 4.403 124.921 120.400 0.195 0.000 2.443 145 D HA 0.380 5.020 4.640 -0.000 0.000 0.221 145 D C 0.808 177.248 176.300 0.233 0.000 1.097 145 D CA -0.214 53.873 54.000 0.144 0.000 0.865 145 D CB 1.108 41.958 40.800 0.083 0.000 1.034 145 D HN 0.417 nan 8.370 nan 0.000 0.511 146 I N 4.386 125.079 120.570 0.205 0.000 2.193 146 I HA -0.068 4.102 4.170 -0.000 0.000 0.240 146 I C -0.661 175.534 176.117 0.130 0.000 1.084 146 I CA 0.387 61.848 61.300 0.269 0.000 1.365 146 I CB -0.951 37.147 38.000 0.164 0.000 1.064 146 I HN 0.348 nan 8.210 nan 0.000 0.410 147 P HA -0.158 nan 4.420 nan 0.000 0.216 147 P C 1.387 178.670 177.300 -0.027 0.000 1.150 147 P CA 1.646 64.754 63.100 0.014 0.000 0.843 147 P CB -0.183 31.523 31.700 0.009 0.000 0.787 148 G N -1.234 107.547 108.800 -0.032 0.000 2.985 148 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.209 148 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.209 148 G C 0.228 175.020 174.900 -0.180 0.000 1.165 148 G CA -0.232 44.822 45.100 -0.076 0.000 0.776 148 G HN 0.019 nan 8.290 nan 0.000 0.541 149 R N -0.540 119.781 120.500 -0.297 0.000 3.333 149 R HA -0.143 4.197 4.340 -0.000 0.000 0.256 149 R C -0.174 175.662 176.300 -0.773 0.000 1.010 149 R CA 0.689 56.276 56.100 -0.855 0.000 0.680 149 R CB -2.001 27.913 30.300 -0.643 0.000 1.102 149 R HN 0.487 nan 8.270 nan 0.000 0.440 150 R N -0.439 119.874 120.500 -0.312 0.000 2.575 150 R HA 0.664 5.004 4.340 -0.000 0.000 0.293 150 R C -0.817 175.624 176.300 0.235 0.000 0.983 150 R CA -0.191 55.885 56.100 -0.040 0.000 0.887 150 R CB 2.205 32.491 30.300 -0.025 0.000 1.184 150 R HN 0.269 nan 8.270 nan 0.000 0.445 151 A N 3.696 126.674 122.820 0.263 0.000 2.331 151 A HA 0.693 5.013 4.320 -0.000 0.000 0.320 151 A C -0.744 176.907 177.584 0.112 0.000 1.138 151 A CA -0.699 51.471 52.037 0.221 0.000 0.790 151 A CB 1.134 20.273 19.000 0.232 0.000 1.206 151 A HN 0.727 nan 8.150 nan 0.000 0.470 152 R N 0.951 121.497 120.500 0.076 0.000 2.686 152 R HA 0.625 4.965 4.340 -0.000 0.000 0.283 152 R C -1.623 174.699 176.300 0.037 0.000 0.978 152 R CA -0.698 55.431 56.100 0.048 0.000 0.897 152 R CB 2.601 32.923 30.300 0.037 0.000 1.192 152 R HN 0.437 nan 8.270 nan 0.000 0.457 153 V N 2.994 122.926 119.914 0.029 0.000 2.409 153 V HA 0.196 4.316 4.120 -0.000 0.000 0.291 153 V C 0.064 176.169 176.094 0.018 0.000 1.020 153 V CA -0.764 61.549 62.300 0.022 0.000 0.848 153 V CB 1.259 33.093 31.823 0.019 0.000 0.990 153 V HN 0.928 nan 8.190 nan 0.000 0.430 154 N N 4.118 122.828 118.700 0.017 0.000 2.727 154 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 154 N C 1.095 176.613 175.510 0.014 0.000 1.048 154 N CA 0.766 53.825 53.050 0.014 0.000 0.714 154 N CB -0.780 37.714 38.487 0.012 0.000 0.959 154 N HN 1.375 nan 8.380 nan 0.000 0.544 155 G N -2.655 106.155 108.800 0.016 0.000 2.199 155 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 155 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 155 G C 0.069 174.977 174.900 0.014 0.000 0.982 155 G CA 0.287 45.396 45.100 0.014 0.000 0.632 155 G HN 0.428 nan 8.290 nan 0.000 0.529 156 V N 1.268 121.192 119.914 0.016 0.000 2.459 156 V HA 0.444 4.564 4.120 -0.000 0.000 0.295 156 V C 0.173 176.280 176.094 0.021 0.000 1.029 156 V CA -0.857 61.452 62.300 0.015 0.000 0.874 156 V CB 1.648 33.479 31.823 0.012 0.000 0.985 156 V HN 0.303 nan 8.190 nan 0.000 0.438 157 D N 2.708 123.120 120.400 0.020 0.000 2.488 157 D HA 0.196 4.836 4.640 -0.000 0.000 0.238 157 D C -0.270 176.048 176.300 0.031 0.000 1.138 157 D CA 0.444 54.460 54.000 0.027 0.000 0.873 157 D CB 0.851 41.661 40.800 0.017 0.000 1.183 157 D HN 0.288 nan 8.370 nan 0.000 0.458 158 V N 2.514 122.456 119.914 0.048 0.000 2.370 158 V HA 0.135 4.255 4.120 -0.000 0.000 0.279 158 V C -0.069 176.061 176.094 0.061 0.000 1.029 158 V CA -0.711 61.620 62.300 0.052 0.000 0.870 158 V CB 1.548 33.409 31.823 0.063 0.000 0.984 158 V HN 0.504 nan 8.190 nan 0.000 0.451 159 D N 5.408 125.833 120.400 0.043 0.000 2.339 159 D HA 0.446 5.086 4.640 -0.000 0.000 0.241 159 D C -0.609 175.725 176.300 0.057 0.000 1.183 159 D CA 0.135 54.157 54.000 0.038 0.000 0.859 159 D CB 0.436 41.245 40.800 0.015 0.000 1.067 159 D HN 0.410 nan 8.370 nan 0.000 0.484 160 L N 2.818 124.095 121.223 0.090 0.000 2.354 160 L HA 0.467 4.807 4.340 -0.000 0.000 0.269 160 L C 1.006 177.948 176.870 0.120 0.000 1.005 160 L CA -1.103 53.815 54.840 0.130 0.000 0.819 160 L CB 1.983 44.177 42.059 0.225 0.000 1.311 160 L HN 0.407 nan 8.230 nan 0.000 0.423 161 T N -2.368 112.265 114.554 0.133 0.000 2.701 161 T HA 0.051 4.401 4.350 -0.000 0.000 0.303 161 T C 1.065 175.856 174.700 0.151 0.000 1.030 161 T CA -0.400 61.779 62.100 0.130 0.000 1.010 161 T CB 1.018 69.990 68.868 0.173 0.000 1.007 161 T HN 0.614 nan 8.240 nan 0.000 0.532 162 K N 0.268 120.730 120.400 0.103 0.000 2.032 162 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 162 K C 2.318 178.955 176.600 0.062 0.000 1.048 162 K CA 1.566 57.895 56.287 0.071 0.000 0.927 162 K CB -0.351 32.162 32.500 0.021 0.000 0.712 162 K HN 0.638 nan 8.250 nan 0.000 0.441 163 R N 1.442 121.962 120.500 0.034 0.000 2.153 163 R HA 0.004 4.344 4.340 -0.000 0.000 0.218 163 R C 1.816 178.046 176.300 -0.116 0.000 1.072 163 R CA 1.436 57.421 56.100 -0.192 0.000 0.990 163 R CB -0.154 29.930 30.300 -0.361 0.000 0.889 163 R HN 0.294 nan 8.270 nan 0.000 0.452 164 E N -0.812 119.540 120.200 0.253 0.000 2.085 164 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 164 E C 1.483 178.146 176.600 0.104 0.000 0.994 164 E CA 1.477 58.055 56.400 0.296 0.000 0.801 164 E CB -0.257 29.643 29.700 0.333 0.000 0.743 164 E HN 0.321 nan 8.360 nan 0.000 0.453 165 F N 1.851 121.808 119.950 0.011 0.000 2.186 165 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 165 F C 1.666 177.423 175.800 -0.072 0.000 1.090 165 F CA 1.290 59.278 58.000 -0.020 0.000 1.307 165 F CB 0.110 39.098 39.000 -0.020 0.000 1.019 165 F HN -0.102 nan 8.300 nan 0.000 0.489 166 D N 0.409 120.805 120.400 -0.007 0.000 2.123 166 D HA -0.194 4.445 4.640 -0.000 0.000 0.196 166 D C 2.217 178.358 176.300 -0.265 0.000 0.992 166 D CA 1.367 55.281 54.000 -0.143 0.000 0.833 166 D CB -0.639 39.994 40.800 -0.278 0.000 0.954 166 D HN 0.307 nan 8.370 nan 0.000 0.455 167 L N 0.533 121.575 121.223 -0.301 0.000 2.017 167 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 167 L C 2.110 178.865 176.870 -0.192 0.000 1.073 167 L CA 1.341 56.039 54.840 -0.236 0.000 0.745 167 L CB -0.796 41.174 42.059 -0.148 0.000 0.894 167 L HN 0.019 nan 8.230 nan 0.000 0.432 168 L N -0.097 120.975 121.223 -0.252 0.000 2.083 168 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 168 L C 2.456 179.120 176.870 -0.344 0.000 1.083 168 L CA 2.038 56.705 54.840 -0.288 0.000 0.752 168 L CB -1.077 40.758 42.059 -0.372 0.000 0.899 168 L HN 0.312 nan 8.230 nan 0.000 0.433 169 A N -1.325 121.203 122.820 -0.487 0.000 1.898 169 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 169 A C 2.265 179.770 177.584 -0.131 0.000 1.181 169 A CA 1.846 53.679 52.037 -0.340 0.000 0.620 169 A CB -1.033 17.809 19.000 -0.263 0.000 0.819 169 A HN 0.278 nan 8.150 nan 0.000 0.442 170 V N 0.167 120.026 119.914 -0.091 0.000 2.295 170 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 170 V C 2.582 178.741 176.094 0.107 0.000 1.049 170 V CA 1.995 64.315 62.300 0.035 0.000 1.024 170 V CB -0.769 31.052 31.823 -0.004 0.000 0.648 170 V HN 0.574 nan 8.190 nan 0.000 0.447 171 L N -0.017 121.218 121.223 0.019 0.000 2.079 171 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 171 L C 2.638 179.536 176.870 0.047 0.000 1.081 171 L CA 1.695 56.563 54.840 0.047 0.000 0.752 171 L CB -0.718 41.346 42.059 0.007 0.000 0.896 171 L HN 0.378 nan 8.230 nan 0.000 0.433 172 A N -0.248 122.562 122.820 -0.016 0.000 1.898 172 A HA -0.208 4.112 4.320 -0.000 0.000 0.214 172 A C 2.177 179.743 177.584 -0.030 0.000 1.183 172 A CA 1.403 53.425 52.037 -0.026 0.000 0.622 172 A CB -0.417 18.542 19.000 -0.068 0.000 0.824 172 A HN 0.392 nan 8.150 nan 0.000 0.444 173 E N 0.216 120.385 120.200 -0.051 0.000 2.130 173 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 173 E C 0.663 177.099 176.600 -0.274 0.000 0.998 173 E CA 1.759 58.068 56.400 -0.153 0.000 0.806 173 E CB -0.356 29.239 29.700 -0.175 0.000 0.738 173 E HN 0.777 nan 8.360 nan 0.000 0.459 174 H N -0.015 119.048 119.070 -0.011 0.000 2.577 174 H HA 0.181 4.737 4.556 -0.000 0.000 0.306 174 H C -0.537 174.795 175.328 0.007 0.000 1.109 174 H CA -0.190 55.858 56.048 0.000 0.000 1.063 174 H CB -0.091 29.673 29.762 0.004 0.000 1.535 174 H HN 0.109 nan 8.280 nan 0.000 0.532 175 K N 0.418 120.852 120.400 0.057 0.000 2.527 175 K HA -0.060 4.260 4.320 -0.000 0.000 0.278 175 K C 0.900 177.534 176.600 0.057 0.000 0.981 175 K CA 0.983 57.300 56.287 0.051 0.000 1.009 175 K CB 0.458 32.972 32.500 0.023 0.000 0.895 175 K HN 0.405 nan 8.250 nan 0.000 0.493 176 T N -2.173 112.418 114.554 0.062 0.000 8.985 176 T HA -0.318 4.032 4.350 -0.000 0.000 0.339 176 T C 0.273 175.007 174.700 0.056 0.000 1.929 176 T CA 1.019 63.151 62.100 0.053 0.000 2.929 176 T CB -1.881 67.007 68.868 0.033 0.000 2.454 176 T HN 1.226 nan 8.240 nan 0.000 1.140 177 A N 0.899 123.765 122.820 0.077 0.000 2.304 177 A HA 0.732 5.052 4.320 -0.000 0.000 0.301 177 A C 0.348 177.968 177.584 0.060 0.000 1.132 177 A CA -0.163 51.916 52.037 0.070 0.000 0.819 177 A CB 1.510 20.572 19.000 0.103 0.000 1.094 177 A HN 0.987 nan 8.150 nan 0.000 0.492 178 V N 3.117 123.049 119.914 0.030 0.000 2.461 178 V HA 0.306 4.426 4.120 -0.000 0.000 0.275 178 V C -0.029 176.067 176.094 0.003 0.000 1.047 178 V CA 0.119 62.430 62.300 0.018 0.000 0.955 178 V CB 0.577 32.392 31.823 -0.014 0.000 0.988 178 V HN 0.677 nan 8.190 nan 0.000 0.471 179 L N 4.767 126.008 121.223 0.029 0.000 2.365 179 L HA 0.568 4.908 4.340 -0.000 0.000 0.273 179 L C 0.422 177.327 176.870 0.059 0.000 1.000 179 L CA -0.315 54.530 54.840 0.008 0.000 0.819 179 L CB 2.372 44.420 42.059 -0.017 0.000 1.284 179 L HN 0.774 nan 8.230 nan 0.000 0.418 180 S N 1.857 117.568 115.700 0.018 0.000 2.669 180 S HA 0.329 4.799 4.470 -0.000 0.000 0.270 180 S C 1.005 175.666 174.600 0.101 0.000 1.225 180 S CA -0.652 57.559 58.200 0.018 0.000 0.991 180 S CB 1.620 64.807 63.200 -0.023 0.000 0.987 180 S HN 0.744 nan 8.310 nan 0.000 0.552 181 R N 0.427 121.005 120.500 0.129 0.000 2.113 181 R HA -0.204 4.136 4.340 -0.000 0.000 0.244 181 R C 2.253 178.551 176.300 -0.003 0.000 1.142 181 R CA 1.866 58.039 56.100 0.122 0.000 0.953 181 R CB -1.148 29.213 30.300 0.102 0.000 0.860 181 R HN 0.850 nan 8.270 nan 0.000 0.438 182 A N 0.398 123.205 122.820 -0.021 0.000 1.930 182 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 182 A C 2.051 179.608 177.584 -0.044 0.000 1.175 182 A CA 1.272 53.279 52.037 -0.049 0.000 0.627 182 A CB -0.376 18.602 19.000 -0.036 0.000 0.815 182 A HN 0.508 nan 8.150 nan 0.000 0.443 183 Q N -0.482 119.302 119.800 -0.027 0.000 2.084 183 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 183 Q C 2.036 178.019 176.000 -0.027 0.000 0.978 183 Q CA 1.429 57.210 55.803 -0.036 0.000 0.844 183 Q CB -0.301 28.406 28.738 -0.052 0.000 0.898 183 Q HN 0.685 nan 8.270 nan 0.000 0.426 184 L N 0.170 121.396 121.223 0.004 0.000 2.093 184 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 184 L C 2.250 179.179 176.870 0.098 0.000 1.085 184 L CA 0.753 55.626 54.840 0.055 0.000 0.755 184 L CB -0.345 41.774 42.059 0.100 0.000 0.904 184 L HN 0.253 nan 8.230 nan 0.000 0.435 185 L N -0.339 120.852 121.223 -0.053 0.000 2.042 185 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 185 L C 2.616 179.415 176.870 -0.119 0.000 1.076 185 L CA 1.458 56.148 54.840 -0.248 0.000 0.749 185 L CB -0.430 41.328 42.059 -0.502 0.000 0.893 185 L HN 0.346 nan 8.230 nan 0.000 0.432 186 E N 0.414 120.585 120.200 -0.048 0.000 2.046 186 E HA -0.186 4.164 4.350 -0.000 0.000 0.190 186 E C 2.364 178.972 176.600 0.013 0.000 0.982 186 E CA 0.911 57.313 56.400 0.004 0.000 0.800 186 E CB 0.039 29.737 29.700 -0.003 0.000 0.756 186 E HN 0.407 nan 8.360 nan 0.000 0.449 187 L N 0.091 121.310 121.223 -0.006 0.000 2.072 187 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 187 L C 2.406 179.244 176.870 -0.054 0.000 1.079 187 L CA 0.639 55.469 54.840 -0.018 0.000 0.752 187 L CB -0.108 41.933 42.059 -0.030 0.000 0.906 187 L HN 0.109 nan 8.230 nan 0.000 0.436 188 V N -2.280 117.585 119.914 -0.081 0.000 2.500 188 V HA -0.125 3.995 4.120 -0.000 0.000 0.243 188 V C 1.838 177.677 176.094 -0.426 0.000 1.039 188 V CA 1.118 63.241 62.300 -0.295 0.000 1.053 188 V CB -0.259 31.288 31.823 -0.459 0.000 0.695 188 V HN 0.510 nan 8.190 nan 0.000 0.463 189 W N -0.101 121.057 121.300 -0.238 0.000 2.942 189 W HA 0.316 4.975 4.660 -0.000 0.000 0.263 189 W C 1.758 178.257 176.519 -0.034 0.000 1.296 189 W CA 0.926 58.123 57.345 -0.246 0.000 1.504 189 W CB 0.194 29.278 29.460 -0.627 0.000 1.096 189 W HN 0.504 nan 8.180 nan 0.000 0.639 190 G N 0.349 109.224 108.800 0.125 0.000 2.148 190 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 190 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 190 G C -0.163 174.907 174.900 0.283 0.000 0.981 190 G CA -0.151 45.048 45.100 0.166 0.000 0.670 190 G HN 0.090 nan 8.290 nan 0.000 0.528 191 Y N 1.335 121.641 120.300 0.011 0.000 2.597 191 Y HA 0.352 4.902 4.550 -0.000 0.000 0.336 191 Y C 1.343 177.181 175.900 -0.102 0.000 1.216 191 Y CA -0.391 57.607 58.100 -0.170 0.000 1.463 191 Y CB 0.856 38.966 38.460 -0.582 0.000 1.303 191 Y HN 0.374 nan 8.280 nan 0.000 0.576 192 D N 1.035 121.530 120.400 0.158 0.000 2.571 192 D HA 0.130 4.770 4.640 -0.000 0.000 0.239 192 D C -0.725 175.689 176.300 0.190 0.000 1.267 192 D CA -0.154 53.938 54.000 0.152 0.000 0.823 192 D CB -0.895 40.008 40.800 0.172 0.000 1.056 192 D HN 0.197 nan 8.370 nan 0.000 0.494 193 F N -1.288 118.680 119.950 0.030 0.000 2.626 193 F HA 0.838 5.365 4.527 -0.000 0.000 0.311 193 F C -0.643 175.168 175.800 0.019 0.000 1.088 193 F CA -2.075 55.918 58.000 -0.012 0.000 0.949 193 F CB 0.984 39.932 39.000 -0.086 0.000 1.322 193 F HN -0.062 nan 8.300 nan 0.000 0.461 194 A N 1.549 124.436 122.820 0.112 0.000 2.450 194 A HA 0.702 5.022 4.320 -0.000 0.000 0.255 194 A C -0.204 177.449 177.584 0.115 0.000 1.096 194 A CA 0.301 52.368 52.037 0.050 0.000 0.778 194 A CB -0.482 18.558 19.000 0.066 0.000 1.031 194 A HN 1.632 nan 8.150 nan 0.000 0.494 195 A N 2.276 125.115 122.820 0.032 0.000 2.435 195 A HA 0.642 4.962 4.320 -0.000 0.000 0.304 195 A C -0.977 176.641 177.584 0.056 0.000 1.064 195 A CA -0.628 51.467 52.037 0.097 0.000 0.727 195 A CB 1.183 20.251 19.000 0.113 0.000 1.284 195 A HN 0.698 nan 8.150 nan 0.000 0.415 196 D N 1.539 121.974 120.400 0.059 0.000 2.443 196 D HA 0.545 5.185 4.640 -0.000 0.000 0.221 196 D C -0.703 175.605 176.300 0.013 0.000 1.097 196 D CA 0.764 54.784 54.000 0.034 0.000 0.865 196 D CB 1.316 42.141 40.800 0.041 0.000 1.034 196 D HN 0.530 nan 8.370 nan 0.000 0.511 197 T N 1.716 116.264 114.554 -0.010 0.000 2.885 197 T HA 0.200 4.550 4.350 -0.000 0.000 0.322 197 T C -0.076 174.613 174.700 -0.019 0.000 1.387 197 T CA -0.658 61.412 62.100 -0.049 0.000 1.041 197 T CB 0.904 69.665 68.868 -0.177 0.000 1.287 197 T HN 0.091 nan 8.240 nan 0.000 0.491 198 N N 2.491 121.254 118.700 0.105 0.000 2.235 198 N HA 0.071 4.811 4.740 -0.000 0.000 0.209 198 N C 1.680 177.223 175.510 0.055 0.000 1.122 198 N CA 0.125 53.224 53.050 0.082 0.000 0.845 198 N CB 0.722 39.277 38.487 0.113 0.000 1.004 198 N HN 0.380 nan 8.380 nan 0.000 0.499 199 V N 0.485 120.399 119.914 0.000 0.000 2.392 199 V HA -0.204 3.916 4.120 -0.000 0.000 0.249 199 V C 2.035 177.985 176.094 -0.241 0.000 1.059 199 V CA 1.511 63.796 62.300 -0.024 0.000 1.051 199 V CB -0.077 31.532 31.823 -0.357 0.000 0.658 199 V HN 0.026 nan 8.190 nan 0.000 0.455 200 V N 0.489 120.104 119.914 -0.498 0.000 2.307 200 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 200 V C 2.153 178.095 176.094 -0.253 0.000 1.045 200 V CA 2.513 64.551 62.300 -0.437 0.000 1.024 200 V CB -0.933 30.666 31.823 -0.372 0.000 0.651 200 V HN 0.637 nan 8.190 nan 0.000 0.449 201 D N 0.102 120.396 120.400 -0.177 0.000 2.123 201 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 201 D C 2.074 178.248 176.300 -0.210 0.000 0.992 201 D CA 1.329 55.243 54.000 -0.143 0.000 0.833 201 D CB -0.321 40.468 40.800 -0.019 0.000 0.954 201 D HN 0.266 nan 8.370 nan 0.000 0.455 202 V N 0.117 119.898 119.914 -0.222 0.000 2.295 202 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 202 V C 1.887 177.438 176.094 -0.905 0.000 1.049 202 V CA 1.509 63.511 62.300 -0.496 0.000 1.024 202 V CB -0.534 31.080 31.823 -0.348 0.000 0.648 202 V HN 0.183 nan 8.190 nan 0.000 0.447 203 F N -0.972 118.685 119.950 -0.489 0.000 2.259 203 F HA -0.084 4.443 4.527 0.000 0.000 0.298 203 F C 2.257 177.910 175.800 -0.246 0.000 1.088 203 F CA 1.051 58.871 58.000 -0.300 0.000 1.358 203 F CB -0.235 38.846 39.000 0.136 0.000 1.040 203 F HN 0.052 nan 8.300 nan 0.000 0.505 204 I N -0.015 120.465 120.570 -0.150 0.000 2.226 204 I HA -0.231 3.938 4.170 -0.000 0.000 0.245 204 I C 2.710 178.729 176.117 -0.162 0.000 1.100 204 I CA 1.720 62.880 61.300 -0.234 0.000 1.374 204 I CB -1.840 35.831 38.000 -0.548 0.000 1.057 204 I HN 0.173 nan 8.210 nan 0.000 0.413 205 G N 0.193 108.858 108.800 -0.224 0.000 2.446 205 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 205 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 205 G C 1.516 176.396 174.900 -0.033 0.000 1.168 205 G CA 0.560 45.573 45.100 -0.145 0.000 0.771 205 G HN 0.234 nan 8.290 nan 0.000 0.551 206 Y N 0.200 120.452 120.300 -0.080 0.000 2.128 206 Y HA -0.025 4.525 4.550 -0.000 0.000 0.284 206 Y C 2.616 178.494 175.900 -0.037 0.000 1.154 206 Y CA 0.435 58.484 58.100 -0.085 0.000 1.149 206 Y CB -1.351 37.014 38.460 -0.158 0.000 0.976 206 Y HN 0.174 nan 8.280 nan 0.000 0.505 207 L N 0.539 121.845 121.223 0.138 0.000 2.017 207 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 207 L C 2.631 179.522 176.870 0.036 0.000 1.073 207 L CA 1.792 56.683 54.840 0.086 0.000 0.745 207 L CB -0.664 41.433 42.059 0.063 0.000 0.894 207 L HN 0.122 nan 8.230 nan 0.000 0.432 208 R N -0.780 119.726 120.500 0.010 0.000 2.081 208 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 208 R C 2.447 178.751 176.300 0.007 0.000 1.131 208 R CA 1.535 57.630 56.100 -0.008 0.000 0.960 208 R CB -0.162 30.126 30.300 -0.019 0.000 0.856 208 R HN 0.345 nan 8.270 nan 0.000 0.436 209 R N 0.295 120.812 120.500 0.028 0.000 2.081 209 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 209 R C 2.357 178.671 176.300 0.023 0.000 1.131 209 R CA 1.760 57.877 56.100 0.028 0.000 0.960 209 R CB -0.099 30.227 30.300 0.044 0.000 0.856 209 R HN 0.221 nan 8.270 nan 0.000 0.436 210 K N 0.569 120.989 120.400 0.033 0.000 2.057 210 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 210 K C 2.096 178.709 176.600 0.021 0.000 1.049 210 K CA 1.136 57.440 56.287 0.028 0.000 0.931 210 K CB -0.135 32.391 32.500 0.043 0.000 0.714 210 K HN 0.166 nan 8.250 nan 0.000 0.440 211 L N 0.801 122.034 121.223 0.016 0.000 2.141 211 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 211 L C 1.671 178.542 176.870 0.002 0.000 1.094 211 L CA 1.268 56.112 54.840 0.006 0.000 0.763 211 L CB -0.148 41.906 42.059 -0.008 0.000 0.908 211 L HN 0.204 nan 8.230 nan 0.000 0.437 212 E N -0.840 119.361 120.200 0.001 0.000 2.472 212 E HA 0.239 4.589 4.350 -0.000 0.000 0.196 212 E C 1.060 177.663 176.600 0.004 0.000 1.033 212 E CA 0.410 56.810 56.400 -0.000 0.000 0.886 212 E CB 0.503 30.200 29.700 -0.005 0.000 0.944 212 E HN 0.404 nan 8.360 nan 0.000 0.492 213 A N 1.047 123.871 122.820 0.006 0.000 5.351 213 A HA -0.220 4.100 4.320 -0.000 0.000 0.289 213 A C 1.143 178.731 177.584 0.006 0.000 2.064 213 A CA 0.535 52.577 52.037 0.008 0.000 0.716 213 A CB -2.090 16.916 19.000 0.010 0.000 1.202 213 A HN 0.452 nan 8.150 nan 0.000 0.357 217 P HA 0.411 nan 4.420 nan 0.000 0.274 217 P C -0.606 176.698 177.300 0.007 0.000 1.237 217 P CA -0.399 62.716 63.100 0.024 0.000 0.793 217 P CB 1.133 32.855 31.700 0.036 0.000 0.977 218 R N 1.629 122.133 120.500 0.007 0.000 2.347 218 R HA 0.212 4.552 4.340 -0.000 0.000 0.304 218 R C 0.545 176.760 176.300 -0.143 0.000 1.072 218 R CA -0.069 55.986 56.100 -0.075 0.000 0.980 218 R CB -0.076 30.177 30.300 -0.077 0.000 0.986 218 R HN 0.513 nan 8.270 nan 0.000 0.448 219 L N 4.232 125.330 121.223 -0.208 0.000 2.642 219 L HA 0.216 4.556 4.340 -0.000 0.000 0.233 219 L C -0.114 176.576 176.870 -0.300 0.000 1.077 219 L CA -0.215 54.538 54.840 -0.146 0.000 0.879 219 L CB 0.334 42.368 42.059 -0.042 0.000 1.151 219 L HN 0.463 nan 8.230 nan 0.000 0.495 220 L N 0.644 121.639 121.223 -0.381 0.000 2.276 220 L HA 0.426 4.766 4.340 -0.000 0.000 0.286 220 L C -0.948 175.752 176.870 -0.283 0.000 1.024 220 L CA -0.175 54.535 54.840 -0.216 0.000 0.826 220 L CB 0.416 42.423 42.059 -0.086 0.000 1.211 220 L HN 0.031 nan 8.230 nan 0.000 0.422 221 H N 1.781 120.913 119.070 0.103 0.000 2.492 221 H HA 0.615 5.171 4.556 -0.000 0.000 0.345 221 H C -0.423 174.983 175.328 0.130 0.000 1.136 221 H CA -0.619 55.484 56.048 0.091 0.000 1.202 221 H CB 1.565 31.355 29.762 0.047 0.000 1.524 221 H HN 0.489 nan 8.280 nan 0.000 0.506 222 T N 2.963 117.641 114.554 0.206 0.000 2.749 222 T HA 0.250 4.599 4.350 -0.000 0.000 0.287 222 T C -0.186 174.484 174.700 -0.050 0.000 0.970 222 T CA -0.683 61.452 62.100 0.059 0.000 0.980 222 T CB 0.451 69.386 68.868 0.113 0.000 0.924 222 T HN 0.244 nan 8.240 nan 0.000 0.456 223 V N 5.845 125.656 119.914 -0.172 0.000 2.304 223 V HA 0.255 4.375 4.120 -0.000 0.000 0.262 223 V C 0.967 176.953 176.094 -0.181 0.000 1.061 223 V CA -0.800 61.418 62.300 -0.136 0.000 0.872 223 V CB -0.063 31.691 31.823 -0.115 0.000 1.077 223 V HN 0.708 nan 8.190 nan 0.000 0.480 224 R N 3.236 123.662 120.500 -0.123 0.000 2.504 224 R HA 0.139 4.479 4.340 -0.000 0.000 0.291 224 R C 1.473 177.706 176.300 -0.113 0.000 0.974 224 R CA 1.099 57.130 56.100 -0.116 0.000 1.077 224 R CB 0.182 30.443 30.300 -0.065 0.000 0.926 224 R HN 1.095 nan 8.270 nan 0.000 0.407 225 G N 1.484 110.210 108.800 -0.123 0.000 2.184 225 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.264 225 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.264 225 G C 0.514 175.347 174.900 -0.112 0.000 0.975 225 G CA 0.439 45.480 45.100 -0.098 0.000 0.642 225 G HN 0.476 nan 8.290 nan 0.000 0.536 226 V N -1.243 118.576 119.914 -0.159 0.000 3.029 226 V HA 0.732 4.852 4.120 -0.000 0.000 0.230 226 V C 1.553 177.526 176.094 -0.200 0.000 1.254 226 V CA 1.614 63.828 62.300 -0.145 0.000 1.276 226 V CB 0.355 32.111 31.823 -0.112 0.000 1.080 226 V HN 1.803 nan 8.190 nan 0.000 0.495 227 G N -0.273 108.319 108.800 -0.346 0.000 2.404 227 G HA2 0.339 4.299 3.960 -0.000 0.000 0.253 227 G HA3 0.339 4.299 3.960 -0.000 0.000 0.253 227 G C -2.060 172.392 174.900 -0.746 0.000 1.253 227 G CA -0.547 44.248 45.100 -0.508 0.000 0.917 227 G HN 0.046 nan 8.290 nan 0.000 0.480 228 F N -0.597 119.356 119.950 0.004 0.000 2.563 228 F HA 0.818 5.345 4.527 -0.000 0.000 0.316 228 F C 0.067 175.887 175.800 0.033 0.000 1.076 228 F CA -0.979 57.035 58.000 0.023 0.000 0.921 228 F CB 2.489 41.498 39.000 0.015 0.000 1.209 228 F HN 0.508 nan 8.300 nan 0.000 0.462 229 V N 3.603 123.664 119.914 0.244 0.000 2.851 229 V HA 0.621 4.741 4.120 -0.000 0.000 0.307 229 V C -2.041 174.172 176.094 0.199 0.000 1.129 229 V CA -0.751 61.655 62.300 0.177 0.000 0.932 229 V CB 2.129 34.027 31.823 0.125 0.000 1.024 229 V HN 0.678 nan 8.190 nan 0.000 0.426 230 L N 7.800 129.108 121.223 0.142 0.000 2.257 230 L HA 0.878 5.218 4.340 -0.000 0.000 0.290 230 L C -0.152 176.797 176.870 0.131 0.000 1.044 230 L CA 0.408 55.316 54.840 0.114 0.000 0.810 230 L CB 0.650 42.742 42.059 0.056 0.000 1.193 230 L HN 0.909 nan 8.230 nan 0.000 0.425 231 R N 3.550 124.164 120.500 0.190 0.000 2.687 231 R HA 0.533 4.873 4.340 -0.000 0.000 0.265 231 R C -1.355 175.062 176.300 0.195 0.000 1.048 231 R CA -0.993 55.195 56.100 0.147 0.000 0.884 231 R CB 0.722 31.078 30.300 0.093 0.000 1.258 231 R HN 0.461 nan 8.270 nan 0.000 0.469 232 M N 2.472 122.140 119.600 0.113 0.000 2.217 232 M HA 0.288 4.768 4.480 -0.000 0.000 0.354 232 M C -0.851 175.502 176.300 0.089 0.000 1.225 232 M CA 1.328 56.690 55.300 0.104 0.000 1.137 232 M CB 0.274 32.909 32.600 0.058 0.000 1.576 232 M HN 0.791 nan 8.290 nan 0.000 0.461 233 Q N 0.000 119.864 119.800 0.106 0.000 2.315 233 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 233 Q CA 0.000 55.837 55.803 0.057 0.000 1.022 233 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 233 Q HN 0.000 nan 8.270 nan 0.000 0.481