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 3ng3_1_D DATA FIRST_RESID 2 DATA SEQUENCE TPTRAQLAAF VDHTLLKPEA TAADVAALVT EAAELGVYAV CVSPPMVPAA DATA SEQUENCE VQAGXXVRVA SVAGFPSGKH VSAVKAHEAA LAVASGAAEI DMVIDVGAAL DATA SEQUENCE AGDLDGVRAD IAAVRGAVGG AVLKVIVESS ALLALADEHT LVRVCRAAED DATA SEQUENCE AGADFVKTST GFHPSGGASV RAVALMAEAV GGRLGVKASG GIRTAADALA DATA SEQUENCE MLDAGATRLG LSGTRAVLDG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.725 174.700 0.042 0.000 1.109 2 T CA 0.000 62.116 62.100 0.027 0.000 1.349 2 T CB 0.000 68.879 68.868 0.019 0.000 0.612 3 P HA 0.615 nan 4.420 nan 0.000 0.279 3 P C 0.418 177.756 177.300 0.065 0.000 1.252 3 P CA -0.287 62.864 63.100 0.084 0.000 0.811 3 P CB 0.719 32.511 31.700 0.153 0.000 1.035 4 T N -1.918 112.669 114.554 0.056 0.000 2.726 4 T HA 0.126 4.476 4.350 0.000 0.000 0.294 4 T C 1.324 176.053 174.700 0.048 0.000 1.013 4 T CA -0.395 61.730 62.100 0.041 0.000 0.996 4 T CB 0.902 69.786 68.868 0.028 0.000 1.016 4 T HN 0.496 nan 8.240 nan 0.000 0.529 5 R N 0.122 120.642 120.500 0.034 0.000 2.083 5 R HA -0.093 4.247 4.340 0.000 0.000 0.237 5 R C 2.608 178.926 176.300 0.031 0.000 1.137 5 R CA 1.541 57.661 56.100 0.032 0.000 0.951 5 R CB -1.069 29.243 30.300 0.019 0.000 0.851 5 R HN 0.829 nan 8.270 nan 0.000 0.434 6 A N 0.546 123.376 122.820 0.018 0.000 1.902 6 A HA -0.201 4.119 4.320 0.000 0.000 0.217 6 A C 2.046 179.630 177.584 -0.001 0.000 1.181 6 A CA 1.393 53.433 52.037 0.005 0.000 0.623 6 A CB -0.411 18.587 19.000 -0.004 0.000 0.818 6 A HN 0.480 nan 8.150 nan 0.000 0.443 7 Q N -1.217 118.589 119.800 0.011 0.000 2.079 7 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 7 Q C 2.062 178.095 176.000 0.054 0.000 0.974 7 Q CA 1.356 57.154 55.803 -0.007 0.000 0.840 7 Q CB -0.268 28.498 28.738 0.047 0.000 0.898 7 Q HN 0.557 nan 8.270 nan 0.000 0.430 8 L N 0.582 121.900 121.223 0.159 0.000 2.027 8 L HA -0.091 4.249 4.340 0.000 0.000 0.206 8 L C 2.152 179.154 176.870 0.220 0.000 1.074 8 L CA 2.031 57.041 54.840 0.283 0.000 0.745 8 L CB -0.940 41.221 42.059 0.170 0.000 0.898 8 L HN 0.144 nan 8.230 nan 0.000 0.433 9 A N -0.383 122.498 122.820 0.102 0.000 1.948 9 A HA -0.210 4.110 4.320 0.000 0.000 0.220 9 A C 2.393 180.017 177.584 0.065 0.000 1.177 9 A CA 1.939 54.018 52.037 0.070 0.000 0.636 9 A CB -1.210 17.805 19.000 0.024 0.000 0.815 9 A HN 0.570 nan 8.150 nan 0.000 0.449 10 A N -1.846 120.964 122.820 -0.017 0.000 2.125 10 A HA 0.087 4.407 4.320 0.000 0.000 0.219 10 A C 1.618 179.118 177.584 -0.140 0.000 1.156 10 A CA 1.129 53.120 52.037 -0.076 0.000 0.671 10 A CB -0.682 18.199 19.000 -0.199 0.000 0.794 10 A HN 0.469 nan 8.150 nan 0.000 0.459 11 F N -0.846 119.130 119.950 0.044 0.000 2.789 11 F HA 0.156 4.683 4.527 0.000 0.000 0.300 11 F C 0.668 176.479 175.800 0.017 0.000 1.132 11 F CA 0.118 58.119 58.000 0.002 0.000 1.404 11 F CB 0.122 39.127 39.000 0.009 0.000 1.114 11 F HN -0.124 nan 8.300 nan 0.000 0.584 12 V N 0.877 120.919 119.914 0.214 0.000 2.427 12 V HA 0.191 4.311 4.120 0.000 0.000 0.286 12 V C -0.602 175.595 176.094 0.173 0.000 1.034 12 V CA -0.930 61.475 62.300 0.176 0.000 0.893 12 V CB 1.375 33.291 31.823 0.155 0.000 0.982 12 V HN -0.100 nan 8.190 nan 0.000 0.452 13 D N 2.670 123.148 120.400 0.129 0.000 2.396 13 D HA 0.223 4.863 4.640 0.000 0.000 0.225 13 D C -0.223 176.150 176.300 0.121 0.000 1.121 13 D CA -0.167 53.899 54.000 0.110 0.000 0.853 13 D CB 0.554 41.377 40.800 0.039 0.000 1.043 13 D HN 0.585 nan 8.370 nan 0.000 0.500 14 H N 1.180 120.267 119.070 0.029 0.000 2.742 14 H HA 0.331 4.887 4.556 0.000 0.000 0.302 14 H C -0.629 174.702 175.328 0.006 0.000 1.069 14 H CA 0.240 56.299 56.048 0.019 0.000 1.446 14 H CB 0.460 30.232 29.762 0.017 0.000 1.462 14 H HN 0.047 nan 8.280 nan 0.000 0.499 15 T N 6.203 120.579 114.554 -0.297 0.000 2.861 15 T HA 0.419 4.769 4.350 0.000 0.000 0.287 15 T C -1.259 173.318 174.700 -0.204 0.000 1.003 15 T CA -0.728 61.264 62.100 -0.180 0.000 0.977 15 T CB 1.204 70.022 68.868 -0.082 0.000 0.996 15 T HN 0.441 nan 8.240 nan 0.000 0.448 16 L N 3.876 125.027 121.223 -0.120 0.000 2.441 16 L HA 0.588 4.929 4.340 0.000 0.000 0.270 16 L C -0.990 175.878 176.870 -0.004 0.000 0.973 16 L CA -0.250 54.556 54.840 -0.057 0.000 0.842 16 L CB 1.148 43.169 42.059 -0.063 0.000 1.239 16 L HN 0.730 nan 8.230 nan 0.000 0.406 17 L N 4.128 125.404 121.223 0.087 0.000 3.429 17 L HA 0.346 4.686 4.340 0.000 0.000 0.311 17 L C 0.344 177.348 176.870 0.224 0.000 1.274 17 L CA -0.368 54.555 54.840 0.139 0.000 1.037 17 L CB 0.303 42.498 42.059 0.226 0.000 1.433 17 L HN 0.523 nan 8.230 nan 0.000 0.614 18 K N 1.254 121.767 120.400 0.189 0.000 2.382 18 K HA 0.091 4.411 4.320 0.000 0.000 0.275 18 K C -1.472 175.187 176.600 0.099 0.000 1.009 18 K CA -1.328 55.072 56.287 0.188 0.000 0.970 18 K CB 0.783 33.358 32.500 0.125 0.000 0.934 18 K HN -0.219 nan 8.250 nan 0.000 0.479 19 P HA -0.211 nan 4.420 nan 0.000 0.219 19 P C 0.717 178.034 177.300 0.028 0.000 1.146 19 P CA 1.170 64.289 63.100 0.031 0.000 0.808 19 P CB 0.181 31.893 31.700 0.021 0.000 0.779 20 E N -0.379 119.844 120.200 0.039 0.000 2.481 20 E HA 0.061 4.412 4.350 0.000 0.000 0.195 20 E C 0.584 177.197 176.600 0.023 0.000 1.047 20 E CA -0.020 56.397 56.400 0.028 0.000 0.867 20 E CB -0.641 29.077 29.700 0.030 0.000 0.858 20 E HN 0.022 nan 8.360 nan 0.000 0.513 21 A N 2.130 124.966 122.820 0.026 0.000 2.567 21 A HA 0.189 4.509 4.320 0.000 0.000 0.240 21 A C 0.673 178.262 177.584 0.008 0.000 1.053 21 A CA 0.570 52.617 52.037 0.017 0.000 0.755 21 A CB -0.104 18.905 19.000 0.016 0.000 0.978 21 A HN 0.417 nan 8.150 nan 0.000 0.507 22 T N -0.944 113.613 114.554 0.006 0.000 2.937 22 T HA 0.638 4.988 4.350 0.000 0.000 0.283 22 T C 1.264 175.964 174.700 0.000 0.000 1.012 22 T CA -0.106 61.996 62.100 0.003 0.000 0.997 22 T CB 1.406 70.276 68.868 0.004 0.000 1.136 22 T HN 1.212 nan 8.240 nan 0.000 0.551 23 A N 0.429 123.248 122.820 -0.001 0.000 1.933 23 A HA 0.221 4.541 4.320 0.000 0.000 0.218 23 A C 2.579 180.163 177.584 0.000 0.000 1.175 23 A CA 1.823 53.858 52.037 -0.003 0.000 0.628 23 A CB -1.566 17.432 19.000 -0.004 0.000 0.814 23 A HN 1.231 nan 8.150 nan 0.000 0.444 24 A N 0.163 122.984 122.820 0.002 0.000 1.902 24 A HA -0.190 4.130 4.320 0.000 0.000 0.217 24 A C 1.763 179.351 177.584 0.007 0.000 1.181 24 A CA 1.880 53.920 52.037 0.004 0.000 0.623 24 A CB -0.584 18.419 19.000 0.005 0.000 0.818 24 A HN 0.462 nan 8.150 nan 0.000 0.443 25 D N -0.249 120.155 120.400 0.007 0.000 2.123 25 D HA -0.112 4.528 4.640 0.000 0.000 0.196 25 D C 2.032 178.337 176.300 0.008 0.000 0.992 25 D CA 1.474 55.480 54.000 0.009 0.000 0.833 25 D CB -0.478 40.327 40.800 0.007 0.000 0.954 25 D HN 0.218 nan 8.370 nan 0.000 0.455 26 V N 1.250 121.166 119.914 0.003 0.000 2.427 26 V HA -0.193 3.927 4.120 0.000 0.000 0.248 26 V C 2.473 178.572 176.094 0.008 0.000 1.051 26 V CA 1.640 63.940 62.300 0.001 0.000 1.048 26 V CB -0.660 31.159 31.823 -0.007 0.000 0.666 26 V HN 0.181 nan 8.190 nan 0.000 0.456 27 A N -0.071 122.753 122.820 0.007 0.000 1.930 27 A HA -0.066 4.254 4.320 0.000 0.000 0.217 27 A C 2.390 179.984 177.584 0.017 0.000 1.175 27 A CA 1.884 53.926 52.037 0.009 0.000 0.627 27 A CB -0.616 18.387 19.000 0.005 0.000 0.815 27 A HN 0.553 nan 8.150 nan 0.000 0.443 28 A N -0.626 122.206 122.820 0.021 0.000 1.930 28 A HA 0.040 4.360 4.320 0.000 0.000 0.217 28 A C 2.105 179.722 177.584 0.055 0.000 1.175 28 A CA 1.499 53.554 52.037 0.031 0.000 0.627 28 A CB -0.527 18.490 19.000 0.028 0.000 0.815 28 A HN 0.594 nan 8.150 nan 0.000 0.443 29 L N -0.202 121.057 121.223 0.060 0.000 2.046 29 L HA -0.113 4.227 4.340 0.000 0.000 0.208 29 L C 2.383 179.333 176.870 0.133 0.000 1.077 29 L CA 1.697 56.605 54.840 0.113 0.000 0.747 29 L CB -0.310 41.775 42.059 0.044 0.000 0.896 29 L HN 0.158 nan 8.230 nan 0.000 0.432 30 V N -0.779 119.175 119.914 0.066 0.000 2.295 30 V HA -0.310 3.810 4.120 0.000 0.000 0.246 30 V C 2.475 178.584 176.094 0.025 0.000 1.049 30 V CA 2.299 64.625 62.300 0.042 0.000 1.024 30 V CB -1.010 30.822 31.823 0.015 0.000 0.648 30 V HN 0.545 nan 8.190 nan 0.000 0.447 31 T N -0.489 114.077 114.554 0.020 0.000 2.720 31 T HA -0.272 4.078 4.350 0.000 0.000 0.268 31 T C 1.866 176.563 174.700 -0.006 0.000 1.037 31 T CA 1.942 64.045 62.100 0.005 0.000 1.144 31 T CB -0.240 68.633 68.868 0.007 0.000 0.864 31 T HN 0.674 nan 8.240 nan 0.000 0.444 32 E N 0.721 120.926 120.200 0.009 0.000 2.152 32 E HA -0.039 4.311 4.350 0.000 0.000 0.192 32 E C 2.323 178.839 176.600 -0.140 0.000 0.983 32 E CA 0.803 57.183 56.400 -0.034 0.000 0.818 32 E CB -0.172 29.551 29.700 0.039 0.000 0.758 32 E HN 0.487 nan 8.360 nan 0.000 0.467 33 A N 1.113 123.873 122.820 -0.100 0.000 1.930 33 A HA -0.007 4.313 4.320 0.000 0.000 0.217 33 A C 2.364 179.892 177.584 -0.094 0.000 1.175 33 A CA 1.481 53.431 52.037 -0.145 0.000 0.627 33 A CB -0.600 18.401 19.000 0.003 0.000 0.815 33 A HN 0.397 nan 8.150 nan 0.000 0.443 34 A N -0.416 122.370 122.820 -0.057 0.000 1.930 34 A HA -0.133 4.187 4.320 0.000 0.000 0.217 34 A C 1.974 179.527 177.584 -0.051 0.000 1.175 34 A CA 1.717 53.725 52.037 -0.049 0.000 0.627 34 A CB -0.467 18.512 19.000 -0.035 0.000 0.815 34 A HN 0.631 nan 8.150 nan 0.000 0.443 35 E N -0.232 119.935 120.200 -0.055 0.000 2.077 35 E HA -0.108 4.242 4.350 0.000 0.000 0.193 35 E C 1.715 178.279 176.600 -0.060 0.000 0.989 35 E CA 0.981 57.352 56.400 -0.049 0.000 0.800 35 E CB -0.148 29.526 29.700 -0.043 0.000 0.746 35 E HN 0.622 nan 8.360 nan 0.000 0.452 36 L N -0.816 120.352 121.223 -0.092 0.000 2.492 36 L HA 0.136 4.476 4.340 0.000 0.000 0.223 36 L C 1.286 178.118 176.870 -0.064 0.000 1.132 36 L CA 0.421 55.206 54.840 -0.091 0.000 0.850 36 L CB 0.012 41.975 42.059 -0.160 0.000 0.966 36 L HN 0.395 nan 8.230 nan 0.000 0.454 37 G N 1.210 109.974 108.800 -0.060 0.000 2.225 37 G HA2 -0.236 3.724 3.960 0.000 0.000 0.264 37 G HA3 -0.236 3.724 3.960 0.000 0.000 0.264 37 G C 0.282 175.167 174.900 -0.024 0.000 1.060 37 G CA 0.282 45.358 45.100 -0.040 0.000 0.833 37 G HN 0.244 nan 8.290 nan 0.000 0.498 38 V N -3.290 116.606 119.914 -0.029 0.000 3.385 38 V HA 0.654 4.774 4.120 0.000 0.000 0.301 38 V C 1.517 177.641 176.094 0.049 0.000 1.082 38 V CA 0.159 62.472 62.300 0.023 0.000 1.085 38 V CB 0.858 32.693 31.823 0.019 0.000 1.152 38 V HN 0.378 nan 8.190 nan 0.000 0.465 39 Y N 1.577 121.869 120.300 -0.012 0.000 2.243 39 Y HA 0.466 5.016 4.550 0.000 0.000 0.293 39 Y C 0.972 176.864 175.900 -0.013 0.000 1.124 39 Y CA 1.204 59.292 58.100 -0.019 0.000 1.159 39 Y CB -0.036 38.415 38.460 -0.014 0.000 1.008 39 Y HN 1.089 nan 8.280 nan 0.000 0.527 40 A N -0.695 122.163 122.820 0.064 0.000 2.610 40 A HA 0.582 4.902 4.320 0.000 0.000 0.291 40 A C -1.382 176.235 177.584 0.054 0.000 1.086 40 A CA -0.283 51.754 52.037 -0.000 0.000 0.677 40 A CB 0.475 19.512 19.000 0.062 0.000 1.278 40 A HN 0.235 nan 8.150 nan 0.000 0.414 41 V N -1.938 117.992 119.914 0.026 0.000 2.716 41 V HA 0.735 4.855 4.120 0.000 0.000 0.304 41 V C 0.184 176.276 176.094 -0.003 0.000 1.053 41 V CA -0.824 61.501 62.300 0.041 0.000 0.984 41 V CB 0.956 32.800 31.823 0.035 0.000 1.021 41 V HN 1.421 nan 8.190 nan 0.000 0.467 42 C N 5.173 124.457 119.300 -0.027 0.000 2.364 42 C HA 0.882 5.342 4.460 0.000 0.000 0.324 42 C C -0.194 174.740 174.990 -0.093 0.000 1.234 42 C CA 0.288 59.263 59.018 -0.072 0.000 1.417 42 C CB -0.144 27.543 27.740 -0.089 0.000 2.101 42 C HN 1.280 nan 8.230 nan 0.000 0.466 43 V N 3.667 123.520 119.914 -0.101 0.000 3.141 43 V HA 0.759 4.879 4.120 0.000 0.000 0.312 43 V C 0.068 176.089 176.094 -0.122 0.000 1.157 43 V CA -0.420 61.824 62.300 -0.093 0.000 1.041 43 V CB 1.483 33.270 31.823 -0.060 0.000 1.071 43 V HN 0.776 nan 8.190 nan 0.000 0.441 44 S N 2.247 117.888 115.700 -0.099 0.000 2.585 44 S HA 0.328 4.798 4.470 0.000 0.000 0.273 44 S C -1.711 172.839 174.600 -0.083 0.000 1.339 44 S CA -0.254 57.886 58.200 -0.101 0.000 1.028 44 S CB 1.099 64.265 63.200 -0.057 0.000 0.906 44 S HN 0.840 nan 8.310 nan 0.000 0.528 45 P HA -0.100 nan 4.420 nan 0.000 0.216 45 P C -1.568 175.695 177.300 -0.061 0.000 1.153 45 P CA 1.393 64.447 63.100 -0.077 0.000 0.858 45 P CB -1.038 30.609 31.700 -0.088 0.000 0.789 46 P HA -0.005 nan 4.420 nan 0.000 0.230 46 P C 1.035 178.315 177.300 -0.034 0.000 1.158 46 P CA 1.245 64.320 63.100 -0.042 0.000 0.769 46 P CB -0.563 31.115 31.700 -0.037 0.000 0.807 47 M N -2.201 117.377 119.600 -0.037 0.000 2.441 47 M HA 0.074 4.554 4.480 0.000 0.000 0.244 47 M C 1.693 177.974 176.300 -0.031 0.000 1.122 47 M CA 0.094 55.376 55.300 -0.030 0.000 1.041 47 M CB -1.147 31.435 32.600 -0.030 0.000 1.438 47 M HN -0.198 nan 8.290 nan 0.000 0.484 48 V N 2.066 121.958 119.914 -0.037 0.000 2.287 48 V HA -0.188 3.933 4.120 0.000 0.000 0.248 48 V C -0.339 175.739 176.094 -0.026 0.000 1.053 48 V CA 2.159 64.439 62.300 -0.035 0.000 1.027 48 V CB -1.980 29.820 31.823 -0.039 0.000 0.646 48 V HN 0.227 nan 8.190 nan 0.000 0.447 49 P HA -0.151 nan 4.420 nan 0.000 0.215 49 P C 1.539 178.829 177.300 -0.016 0.000 1.153 49 P CA 2.131 65.221 63.100 -0.018 0.000 0.853 49 P CB -0.148 31.543 31.700 -0.015 0.000 0.788 50 A N -0.673 122.138 122.820 -0.015 0.000 2.067 50 A HA 0.152 4.472 4.320 0.000 0.000 0.217 50 A C 2.221 179.798 177.584 -0.013 0.000 1.156 50 A CA 1.344 53.373 52.037 -0.012 0.000 0.683 50 A CB -1.274 17.720 19.000 -0.010 0.000 0.808 50 A HN 0.175 nan 8.150 nan 0.000 0.455 51 A N -0.442 122.369 122.820 -0.016 0.000 1.873 51 A HA 0.033 4.353 4.320 0.000 0.000 0.215 51 A C 2.170 179.744 177.584 -0.018 0.000 1.186 51 A CA 1.662 53.689 52.037 -0.016 0.000 0.616 51 A CB -0.825 18.163 19.000 -0.020 0.000 0.823 51 A HN 0.311 nan 8.150 nan 0.000 0.442 52 V N -0.230 119.672 119.914 -0.020 0.000 2.358 52 V HA -0.291 3.829 4.120 0.000 0.000 0.246 52 V C 2.646 178.730 176.094 -0.018 0.000 1.047 52 V CA 2.337 64.624 62.300 -0.021 0.000 1.035 52 V CB -0.755 31.055 31.823 -0.021 0.000 0.658 52 V HN 0.645 nan 8.190 nan 0.000 0.452 53 Q N -0.344 119.447 119.800 -0.015 0.000 2.230 53 Q HA 0.009 4.349 4.340 0.000 0.000 0.202 53 Q C 2.056 178.049 176.000 -0.012 0.000 0.963 53 Q CA 1.220 57.015 55.803 -0.013 0.000 0.866 53 Q CB -0.371 28.361 28.738 -0.011 0.000 0.931 53 Q HN 0.649 nan 8.270 nan 0.000 0.452 54 A N 0.575 123.388 122.820 -0.012 0.000 2.276 54 A HA 0.265 4.585 4.320 0.000 0.000 0.205 54 A C 0.934 178.511 177.584 -0.012 0.000 1.234 54 A CA 0.864 52.895 52.037 -0.010 0.000 0.797 54 A CB -1.119 17.877 19.000 -0.007 0.000 0.769 54 A HN 0.408 nan 8.150 nan 0.000 0.491 59 R N 3.435 123.863 120.500 -0.120 0.000 2.489 59 R HA 0.630 4.970 4.340 0.000 0.000 0.287 59 R C -0.956 175.295 176.300 -0.083 0.000 1.053 59 R CA 0.004 56.028 56.100 -0.127 0.000 1.036 59 R CB 1.113 31.270 30.300 -0.238 0.000 0.966 59 R HN 0.750 nan 8.270 nan 0.000 0.432 60 V N 4.314 124.193 119.914 -0.057 0.000 2.398 60 V HA 0.523 4.643 4.120 0.000 0.000 0.286 60 V C 0.084 176.155 176.094 -0.038 0.000 1.026 60 V CA -0.666 61.609 62.300 -0.042 0.000 0.868 60 V CB 1.305 33.105 31.823 -0.038 0.000 0.982 60 V HN 0.958 nan 8.190 nan 0.000 0.443 61 A N 3.743 126.539 122.820 -0.040 0.000 2.306 61 A HA 0.903 5.223 4.320 0.000 0.000 0.330 61 A C -0.061 177.477 177.584 -0.076 0.000 1.146 61 A CA -0.363 51.643 52.037 -0.053 0.000 0.827 61 A CB 1.781 20.747 19.000 -0.057 0.000 1.178 61 A HN 0.771 nan 8.150 nan 0.000 0.490 62 S N -0.813 114.834 115.700 -0.088 0.000 2.740 62 S HA 0.762 5.232 4.470 0.000 0.000 0.300 62 S C -0.561 173.949 174.600 -0.151 0.000 1.147 62 S CA 0.092 58.221 58.200 -0.118 0.000 0.871 62 S CB 1.403 64.550 63.200 -0.089 0.000 1.173 62 S HN 1.812 nan 8.310 nan 0.000 0.510 63 V N -0.206 119.588 119.914 -0.200 0.000 2.881 63 V HA 1.046 5.166 4.120 0.000 0.000 0.316 63 V C -0.282 175.759 176.094 -0.087 0.000 1.070 63 V CA -0.676 61.497 62.300 -0.212 0.000 0.976 63 V CB 0.920 32.411 31.823 -0.553 0.000 1.038 63 V HN 1.179 nan 8.190 nan 0.000 0.446 64 A N 1.386 124.203 122.820 -0.005 0.000 2.422 64 A HA 0.813 5.134 4.320 0.000 0.000 0.302 64 A C 0.681 178.294 177.584 0.050 0.000 1.041 64 A CA -0.171 51.863 52.037 -0.005 0.000 0.708 64 A CB 1.128 20.121 19.000 -0.012 0.000 1.257 64 A HN 2.741 nan 8.150 nan 0.000 0.414 65 G N 0.220 108.983 108.800 -0.062 0.000 2.221 65 G HA2 -0.193 3.767 3.960 0.000 0.000 0.265 65 G HA3 -0.193 3.767 3.960 0.000 0.000 0.265 65 G C -0.204 174.813 174.900 0.195 0.000 1.041 65 G CA 0.840 45.921 45.100 -0.032 0.000 0.807 65 G HN 1.588 nan 8.290 nan 0.000 0.502 66 F N 0.846 120.784 119.950 -0.019 0.000 2.495 66 F HA 0.686 5.213 4.527 -0.000 0.000 0.327 66 F C -1.070 174.699 175.800 -0.051 0.000 1.103 66 F CA -2.081 55.913 58.000 -0.010 0.000 0.949 66 F CB 1.991 40.964 39.000 -0.044 0.000 1.142 66 F HN -0.069 nan 8.300 nan 0.000 0.457 67 P HA 0.040 nan 4.420 nan 0.000 0.252 67 P C 1.009 178.079 177.300 -0.384 0.000 1.218 67 P CA 0.696 63.163 63.100 -1.056 0.000 0.807 67 P CB 0.306 31.288 31.700 -1.197 0.000 1.072 68 S N -0.192 115.406 115.700 -0.170 0.000 2.406 68 S HA 0.117 4.587 4.470 0.000 0.000 0.228 68 S C 1.953 176.523 174.600 -0.050 0.000 1.020 68 S CA 1.257 59.396 58.200 -0.102 0.000 0.965 68 S CB -1.445 61.671 63.200 -0.140 0.000 0.798 68 S HN 0.286 nan 8.310 nan 0.000 0.488 69 G N 1.150 109.969 108.800 0.031 0.000 2.212 69 G HA2 -0.242 3.718 3.960 0.000 0.000 0.266 69 G HA3 -0.242 3.718 3.960 0.000 0.000 0.266 69 G C 0.229 175.140 174.900 0.018 0.000 0.978 69 G CA 0.440 45.584 45.100 0.073 0.000 0.632 69 G HN 0.487 nan 8.290 nan 0.000 0.537 70 K N 2.016 122.319 120.400 -0.160 0.000 2.307 70 K HA 0.321 4.641 4.320 0.000 0.000 0.240 70 K C -0.121 176.187 176.600 -0.488 0.000 1.214 70 K CA 0.099 56.240 56.287 -0.243 0.000 1.149 70 K CB -0.209 32.158 32.500 -0.220 0.000 1.668 70 K HN 0.662 nan 8.250 nan 0.000 0.314 71 H N -0.626 118.444 119.070 0.001 0.000 2.930 71 H HA 0.163 4.719 4.556 0.000 0.000 0.371 71 H C -0.041 175.294 175.328 0.012 0.000 1.169 71 H CA -0.995 55.056 56.048 0.006 0.000 1.157 71 H CB 2.080 31.846 29.762 0.008 0.000 1.789 71 H HN 0.103 nan 8.280 nan 0.000 0.547 72 V N 0.744 120.737 119.914 0.132 0.000 2.924 72 V HA 0.064 4.184 4.120 0.000 0.000 0.305 72 V C 1.078 177.223 176.094 0.086 0.000 1.073 72 V CA 0.018 62.367 62.300 0.082 0.000 1.098 72 V CB 1.054 32.912 31.823 0.059 0.000 1.000 72 V HN 0.877 nan 8.190 nan 0.000 0.484 73 S N 3.163 118.901 115.700 0.062 0.000 2.380 73 S HA -0.216 4.255 4.470 0.000 0.000 0.229 73 S C 2.074 176.707 174.600 0.056 0.000 1.043 73 S CA 1.894 60.127 58.200 0.055 0.000 1.038 73 S CB -0.761 62.464 63.200 0.041 0.000 0.872 73 S HN 1.347 nan 8.310 nan 0.000 0.456 74 A N 0.773 123.626 122.820 0.055 0.000 2.019 74 A HA -0.001 4.319 4.320 0.000 0.000 0.219 74 A C 2.299 179.938 177.584 0.091 0.000 1.164 74 A CA 1.270 53.342 52.037 0.058 0.000 0.644 74 A CB -0.645 18.381 19.000 0.044 0.000 0.805 74 A HN 0.367 nan 8.150 nan 0.000 0.449 75 V N -0.108 119.859 119.914 0.088 0.000 2.379 75 V HA -0.207 3.913 4.120 0.000 0.000 0.245 75 V C 2.384 178.489 176.094 0.018 0.000 1.044 75 V CA 2.162 64.510 62.300 0.080 0.000 1.036 75 V CB -0.536 31.334 31.823 0.077 0.000 0.664 75 V HN 0.540 nan 8.190 nan 0.000 0.453 76 K N 0.474 120.885 120.400 0.019 0.000 2.057 76 K HA -0.087 4.233 4.320 0.000 0.000 0.206 76 K C 2.318 178.926 176.600 0.012 0.000 1.050 76 K CA 1.438 57.718 56.287 -0.012 0.000 0.935 76 K CB -0.408 32.106 32.500 0.024 0.000 0.715 76 K HN 0.449 nan 8.250 nan 0.000 0.439 77 A N 1.136 123.984 122.820 0.046 0.000 1.902 77 A HA -0.235 4.085 4.320 0.000 0.000 0.217 77 A C 2.025 179.668 177.584 0.098 0.000 1.181 77 A CA 1.638 53.710 52.037 0.057 0.000 0.623 77 A CB -0.885 18.147 19.000 0.053 0.000 0.818 77 A HN 0.473 nan 8.150 nan 0.000 0.443 78 H N -0.734 118.329 119.070 -0.012 0.000 2.293 78 H HA -0.184 4.372 4.556 0.000 0.000 0.300 78 H C 2.198 177.512 175.328 -0.023 0.000 1.082 78 H CA 1.640 57.680 56.048 -0.014 0.000 1.308 78 H CB -0.094 29.661 29.762 -0.012 0.000 1.375 78 H HN 0.623 nan 8.280 nan 0.000 0.495 79 E N 0.367 120.504 120.200 -0.106 0.000 2.114 79 E HA -0.232 4.118 4.350 0.000 0.000 0.199 79 E C 2.259 178.816 176.600 -0.072 0.000 1.008 79 E CA 1.388 57.686 56.400 -0.171 0.000 0.810 79 E CB -0.224 29.371 29.700 -0.175 0.000 0.739 79 E HN 0.577 nan 8.360 nan 0.000 0.456 80 A N 0.787 123.591 122.820 -0.025 0.000 1.930 80 A HA 0.003 4.323 4.320 0.000 0.000 0.217 80 A C 2.391 179.979 177.584 0.007 0.000 1.175 80 A CA 1.605 53.636 52.037 -0.011 0.000 0.627 80 A CB -0.760 18.242 19.000 0.004 0.000 0.815 80 A HN 0.432 nan 8.150 nan 0.000 0.443 81 A N 0.028 122.868 122.820 0.034 0.000 1.877 81 A HA -0.072 4.248 4.320 0.000 0.000 0.216 81 A C 2.165 179.771 177.584 0.037 0.000 1.186 81 A CA 1.526 53.589 52.037 0.043 0.000 0.620 81 A CB -0.676 18.365 19.000 0.068 0.000 0.822 81 A HN 0.469 nan 8.150 nan 0.000 0.443 82 L N -0.824 120.425 121.223 0.044 0.000 2.042 82 L HA -0.234 4.106 4.340 0.000 0.000 0.210 82 L C 3.112 179.978 176.870 -0.006 0.000 1.076 82 L CA 1.221 56.074 54.840 0.021 0.000 0.749 82 L CB -0.616 41.439 42.059 -0.006 0.000 0.893 82 L HN 0.460 nan 8.230 nan 0.000 0.432 83 A N -0.452 122.355 122.820 -0.022 0.000 1.898 83 A HA -0.125 4.195 4.320 0.000 0.000 0.216 83 A C 2.325 179.898 177.584 -0.018 0.000 1.181 83 A CA 1.613 53.633 52.037 -0.029 0.000 0.620 83 A CB -0.744 18.230 19.000 -0.043 0.000 0.819 83 A HN 0.192 nan 8.150 nan 0.000 0.442 84 V N -0.137 119.771 119.914 -0.009 0.000 2.358 84 V HA -0.224 3.897 4.120 0.000 0.000 0.246 84 V C 3.018 179.111 176.094 -0.001 0.000 1.047 84 V CA 1.859 64.157 62.300 -0.004 0.000 1.035 84 V CB -1.149 30.677 31.823 0.004 0.000 0.658 84 V HN 0.598 nan 8.190 nan 0.000 0.452 85 A N -0.715 122.107 122.820 0.003 0.000 2.019 85 A HA -0.157 4.163 4.320 0.000 0.000 0.219 85 A C 2.326 179.910 177.584 -0.001 0.000 1.164 85 A CA 1.947 53.986 52.037 0.004 0.000 0.644 85 A CB -0.436 18.570 19.000 0.011 0.000 0.805 85 A HN 0.503 nan 8.150 nan 0.000 0.449 86 S N -1.911 113.786 115.700 -0.005 0.000 2.593 86 S HA 0.360 4.830 4.470 0.000 0.000 0.217 86 S C 1.295 175.887 174.600 -0.013 0.000 0.966 86 S CA 0.814 59.008 58.200 -0.010 0.000 0.914 86 S CB 0.243 63.435 63.200 -0.014 0.000 0.776 86 S HN 1.477 nan 8.310 nan 0.000 0.523 87 G N 0.796 109.588 108.800 -0.013 0.000 2.205 87 G HA2 -0.063 3.898 3.960 0.000 0.000 0.180 87 G HA3 -0.063 3.898 3.960 0.000 0.000 0.180 87 G C 0.106 174.994 174.900 -0.019 0.000 1.004 87 G CA -0.345 44.746 45.100 -0.015 0.000 0.670 87 G HN 0.704 nan 8.290 nan 0.000 0.496 88 A N 0.460 123.267 122.820 -0.021 0.000 2.488 88 A HA 0.747 5.067 4.320 0.000 0.000 0.249 88 A C 1.561 179.136 177.584 -0.016 0.000 1.083 88 A CA 1.217 53.239 52.037 -0.024 0.000 0.768 88 A CB 0.726 19.708 19.000 -0.030 0.000 1.017 88 A HN 1.685 nan 8.150 nan 0.000 0.496 89 A N 2.388 125.199 122.820 -0.016 0.000 2.030 89 A HA 0.236 4.556 4.320 0.000 0.000 0.215 89 A C 0.730 178.320 177.584 0.010 0.000 1.164 89 A CA 0.850 52.886 52.037 -0.003 0.000 0.697 89 A CB 0.012 19.007 19.000 -0.008 0.000 0.827 89 A HN 0.834 nan 8.150 nan 0.000 0.457 90 E N -0.752 119.446 120.200 -0.004 0.000 2.367 90 E HA 0.563 4.913 4.350 0.000 0.000 0.273 90 E C -1.688 174.896 176.600 -0.027 0.000 0.903 90 E CA -0.828 55.568 56.400 -0.007 0.000 0.764 90 E CB 1.898 31.585 29.700 -0.021 0.000 1.252 90 E HN 0.059 nan 8.360 nan 0.000 0.446 91 I N 1.831 122.387 120.570 -0.023 0.000 2.466 91 I HA 0.266 4.436 4.170 0.000 0.000 0.289 91 I C -1.101 174.998 176.117 -0.030 0.000 1.026 91 I CA -0.800 60.482 61.300 -0.031 0.000 1.078 91 I CB 1.705 39.699 38.000 -0.011 0.000 1.249 91 I HN 0.455 nan 8.210 nan 0.000 0.429 92 D N 7.368 127.738 120.400 -0.050 0.000 2.454 92 D HA 0.426 5.066 4.640 0.000 0.000 0.225 92 D C 0.267 176.587 176.300 0.033 0.000 1.081 92 D CA -0.204 53.782 54.000 -0.022 0.000 0.864 92 D CB 1.062 41.826 40.800 -0.060 0.000 1.040 92 D HN 0.450 nan 8.370 nan 0.000 0.517 93 M N -0.269 119.370 119.600 0.065 0.000 2.409 93 M HA 0.659 5.139 4.480 0.000 0.000 0.329 93 M C -0.886 175.493 176.300 0.131 0.000 1.180 93 M CA -0.787 54.568 55.300 0.091 0.000 1.053 93 M CB 1.369 34.007 32.600 0.064 0.000 1.586 93 M HN -0.142 nan 8.290 nan 0.000 0.461 94 V N 3.954 123.958 119.914 0.150 0.000 2.483 94 V HA 0.444 4.564 4.120 0.000 0.000 0.295 94 V C 0.391 176.537 176.094 0.086 0.000 1.035 94 V CA -0.983 61.392 62.300 0.125 0.000 0.896 94 V CB 1.197 33.090 31.823 0.117 0.000 0.986 94 V HN 0.946 nan 8.190 nan 0.000 0.447 95 I N 0.116 120.721 120.570 0.058 0.000 3.138 95 I HA 0.402 4.572 4.170 0.000 0.000 0.288 95 I C 0.254 176.389 176.117 0.030 0.000 1.148 95 I CA -0.232 61.092 61.300 0.040 0.000 1.315 95 I CB 0.451 38.464 38.000 0.023 0.000 1.426 95 I HN 0.505 nan 8.210 nan 0.000 0.615 96 D N 2.880 123.294 120.400 0.022 0.000 2.374 96 D HA 0.147 4.787 4.640 0.000 0.000 0.240 96 D C 0.944 177.241 176.300 -0.005 0.000 1.229 96 D CA -0.209 53.795 54.000 0.007 0.000 0.895 96 D CB 1.291 42.095 40.800 0.008 0.000 1.046 96 D HN 0.472 nan 8.370 nan 0.000 0.498 97 V N 4.225 124.129 119.914 -0.016 0.000 2.407 97 V HA -0.150 3.970 4.120 0.000 0.000 0.248 97 V C 2.459 178.538 176.094 -0.025 0.000 1.055 97 V CA 2.112 64.392 62.300 -0.033 0.000 1.049 97 V CB -0.575 31.210 31.823 -0.063 0.000 0.662 97 V HN 0.696 nan 8.190 nan 0.000 0.455 98 G N -0.384 108.407 108.800 -0.015 0.000 2.422 98 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 98 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 98 G C 1.784 176.679 174.900 -0.008 0.000 1.146 98 G CA 0.994 46.088 45.100 -0.009 0.000 0.769 98 G HN 0.601 nan 8.290 nan 0.000 0.547 99 A N 1.248 124.063 122.820 -0.007 0.000 1.908 99 A HA 0.179 4.499 4.320 0.000 0.000 0.218 99 A C 2.818 180.397 177.584 -0.008 0.000 1.181 99 A CA 2.456 54.490 52.037 -0.005 0.000 0.627 99 A CB -0.817 18.182 19.000 -0.001 0.000 0.818 99 A HN 0.794 nan 8.150 nan 0.000 0.445 100 A N -0.348 122.465 122.820 -0.012 0.000 1.898 100 A HA 0.009 4.329 4.320 0.000 0.000 0.216 100 A C 2.136 179.710 177.584 -0.018 0.000 1.181 100 A CA 1.416 53.442 52.037 -0.018 0.000 0.620 100 A CB -0.617 18.368 19.000 -0.024 0.000 0.819 100 A HN 0.473 nan 8.150 nan 0.000 0.442 101 L N -0.748 120.465 121.223 -0.017 0.000 2.131 101 L HA -0.170 4.170 4.340 0.000 0.000 0.210 101 L C 2.824 179.691 176.870 -0.005 0.000 1.092 101 L CA 0.955 55.788 54.840 -0.011 0.000 0.759 101 L CB -0.426 41.627 42.059 -0.010 0.000 0.903 101 L HN 0.427 nan 8.230 nan 0.000 0.435 102 A N -0.470 122.347 122.820 -0.004 0.000 2.167 102 A HA 0.242 4.562 4.320 0.000 0.000 0.214 102 A C 1.780 179.364 177.584 0.000 0.000 1.151 102 A CA 0.864 52.900 52.037 -0.001 0.000 0.735 102 A CB -0.386 18.614 19.000 -0.001 0.000 0.802 102 A HN 0.532 nan 8.150 nan 0.000 0.467 103 G N -0.543 108.256 108.800 -0.003 0.000 2.131 103 G HA2 -0.214 3.746 3.960 0.000 0.000 0.223 103 G HA3 -0.214 3.746 3.960 0.000 0.000 0.223 103 G C -0.011 174.887 174.900 -0.003 0.000 0.990 103 G CA 0.315 45.414 45.100 -0.002 0.000 0.671 103 G HN 0.506 nan 8.290 nan 0.000 0.521 104 D N 1.028 121.425 120.400 -0.004 0.000 2.619 104 D HA 0.340 4.980 4.640 0.000 0.000 0.224 104 D C 1.837 178.134 176.300 -0.005 0.000 1.133 104 D CA -0.658 53.341 54.000 -0.002 0.000 1.017 104 D CB -0.208 40.592 40.800 -0.000 0.000 1.077 104 D HN 0.082 nan 8.370 nan 0.000 0.503 105 L N 1.208 122.426 121.223 -0.008 0.000 2.156 105 L HA -0.069 4.271 4.340 0.000 0.000 0.208 105 L C 1.366 178.233 176.870 -0.006 0.000 1.095 105 L CA 1.114 55.947 54.840 -0.012 0.000 0.770 105 L CB -0.485 41.560 42.059 -0.023 0.000 0.914 105 L HN 0.265 nan 8.230 nan 0.000 0.439 106 D N -0.176 120.223 120.400 -0.002 0.000 2.144 106 D HA -0.127 4.513 4.640 0.000 0.000 0.199 106 D C 2.129 178.432 176.300 0.004 0.000 0.984 106 D CA 1.380 55.381 54.000 0.002 0.000 0.834 106 D CB -0.156 40.646 40.800 0.003 0.000 0.955 106 D HN 0.320 nan 8.370 nan 0.000 0.465 107 G N 0.541 109.343 108.800 0.004 0.000 2.402 107 G HA2 -0.173 3.787 3.960 0.000 0.000 0.216 107 G HA3 -0.173 3.787 3.960 0.000 0.000 0.216 107 G C 1.866 176.772 174.900 0.009 0.000 1.162 107 G CA 0.541 45.645 45.100 0.007 0.000 0.777 107 G HN 0.222 nan 8.290 nan 0.000 0.539 108 V N 0.709 120.626 119.914 0.006 0.000 2.295 108 V HA -0.179 3.942 4.120 0.000 0.000 0.246 108 V C 2.796 178.897 176.094 0.011 0.000 1.049 108 V CA 2.196 64.500 62.300 0.008 0.000 1.024 108 V CB -0.469 31.354 31.823 0.000 0.000 0.648 108 V HN 0.407 nan 8.190 nan 0.000 0.447 109 R N 0.198 120.703 120.500 0.007 0.000 2.091 109 R HA -0.175 4.165 4.340 0.000 0.000 0.238 109 R C 2.255 178.563 176.300 0.014 0.000 1.136 109 R CA 1.767 57.872 56.100 0.009 0.000 0.959 109 R CB -0.442 29.861 30.300 0.005 0.000 0.856 109 R HN 0.487 nan 8.270 nan 0.000 0.437 110 A N 0.621 123.449 122.820 0.013 0.000 1.969 110 A HA -0.191 4.129 4.320 0.000 0.000 0.218 110 A C 1.751 179.347 177.584 0.020 0.000 1.169 110 A CA 1.796 53.842 52.037 0.015 0.000 0.635 110 A CB -0.532 18.476 19.000 0.013 0.000 0.810 110 A HN 0.520 nan 8.150 nan 0.000 0.445 111 D N -0.018 120.395 120.400 0.022 0.000 2.117 111 D HA -0.095 4.545 4.640 0.000 0.000 0.198 111 D C 1.658 177.978 176.300 0.032 0.000 0.982 111 D CA 1.317 55.335 54.000 0.029 0.000 0.828 111 D CB -0.201 40.618 40.800 0.031 0.000 0.967 111 D HN 0.480 nan 8.370 nan 0.000 0.464 112 I N 0.173 120.761 120.570 0.029 0.000 2.500 112 I HA -0.088 4.082 4.170 0.000 0.000 0.252 112 I C 2.419 178.554 176.117 0.029 0.000 1.142 112 I CA 0.757 62.076 61.300 0.032 0.000 1.451 112 I CB -0.213 37.806 38.000 0.031 0.000 1.093 112 I HN 0.009 nan 8.210 nan 0.000 0.430 113 A N 0.932 123.767 122.820 0.024 0.000 1.933 113 A HA -0.132 4.188 4.320 0.000 0.000 0.218 113 A C 2.558 180.155 177.584 0.023 0.000 1.175 113 A CA 1.716 53.766 52.037 0.022 0.000 0.628 113 A CB -0.711 18.300 19.000 0.017 0.000 0.814 113 A HN 0.406 nan 8.150 nan 0.000 0.444 114 A N -0.482 122.352 122.820 0.024 0.000 1.902 114 A HA -0.030 4.290 4.320 0.000 0.000 0.217 114 A C 2.220 179.821 177.584 0.028 0.000 1.181 114 A CA 1.889 53.942 52.037 0.026 0.000 0.623 114 A CB -0.910 18.107 19.000 0.029 0.000 0.818 114 A HN 0.405 nan 8.150 nan 0.000 0.443 115 V N 0.061 119.994 119.914 0.031 0.000 2.358 115 V HA -0.222 3.899 4.120 0.000 0.000 0.246 115 V C 2.636 178.748 176.094 0.030 0.000 1.047 115 V CA 2.270 64.589 62.300 0.032 0.000 1.035 115 V CB -0.862 30.982 31.823 0.034 0.000 0.658 115 V HN 0.695 nan 8.190 nan 0.000 0.452 116 R N 1.520 122.038 120.500 0.030 0.000 2.091 116 R HA -0.124 4.216 4.340 0.000 0.000 0.238 116 R C 2.179 178.494 176.300 0.025 0.000 1.136 116 R CA 2.122 58.239 56.100 0.030 0.000 0.959 116 R CB -1.199 29.119 30.300 0.029 0.000 0.856 116 R HN 0.436 nan 8.270 nan 0.000 0.437 117 G N -0.956 107.857 108.800 0.023 0.000 2.471 117 G HA2 -0.132 3.828 3.960 0.000 0.000 0.219 117 G HA3 -0.132 3.828 3.960 0.000 0.000 0.219 117 G C 1.396 176.308 174.900 0.019 0.000 1.125 117 G CA 0.567 45.678 45.100 0.019 0.000 0.775 117 G HN 0.492 nan 8.290 nan 0.000 0.548 118 A N 0.326 123.160 122.820 0.023 0.000 2.081 118 A HA 0.269 4.589 4.320 0.000 0.000 0.214 118 A C 2.318 179.916 177.584 0.023 0.000 1.158 118 A CA 1.457 53.509 52.037 0.024 0.000 0.724 118 A CB -0.154 18.865 19.000 0.033 0.000 0.826 118 A HN 0.785 nan 8.150 nan 0.000 0.463 119 V N -3.681 116.247 119.914 0.023 0.000 3.647 119 V HA 0.496 4.616 4.120 0.000 0.000 0.279 119 V C 1.443 177.549 176.094 0.021 0.000 1.314 119 V CA 0.428 62.741 62.300 0.021 0.000 1.125 119 V CB -1.195 30.642 31.823 0.023 0.000 0.907 119 V HN 1.198 nan 8.190 nan 0.000 0.434 120 G N 1.538 110.350 108.800 0.020 0.000 2.629 120 G HA2 -0.306 3.655 3.960 0.000 0.000 0.313 120 G HA3 -0.306 3.655 3.960 0.000 0.000 0.313 120 G C 1.020 175.934 174.900 0.023 0.000 1.217 120 G CA 0.508 45.619 45.100 0.019 0.000 0.994 120 G HN 1.464 nan 8.290 nan 0.000 0.549 121 G N 1.025 109.839 108.800 0.024 0.000 3.042 121 G HA2 0.614 4.574 3.960 0.000 0.000 0.212 121 G HA3 0.614 4.574 3.960 0.000 0.000 0.212 121 G C 0.834 175.756 174.900 0.037 0.000 1.166 121 G CA 1.317 46.434 45.100 0.029 0.000 0.767 121 G HN 1.776 nan 8.290 nan 0.000 0.546 122 A N 0.028 122.868 122.820 0.034 0.000 2.466 122 A HA 0.468 4.788 4.320 0.000 0.000 0.238 122 A C 0.419 178.036 177.584 0.055 0.000 1.074 122 A CA -0.171 51.889 52.037 0.038 0.000 0.774 122 A CB 0.542 19.558 19.000 0.026 0.000 1.015 122 A HN 0.276 nan 8.150 nan 0.000 0.498 123 V N 2.279 122.233 119.914 0.067 0.000 2.521 123 V HA 0.187 4.307 4.120 0.000 0.000 0.286 123 V C 0.040 176.180 176.094 0.077 0.000 1.034 123 V CA 0.068 62.429 62.300 0.100 0.000 1.045 123 V CB 0.515 32.409 31.823 0.118 0.000 0.974 123 V HN 0.673 nan 8.190 nan 0.000 0.480 124 L N 7.398 128.685 121.223 0.106 0.000 2.298 124 L HA 0.527 4.867 4.340 0.000 0.000 0.284 124 L C -0.164 176.783 176.870 0.129 0.000 1.013 124 L CA -0.143 54.748 54.840 0.085 0.000 0.824 124 L CB 1.121 43.223 42.059 0.072 0.000 1.221 124 L HN 0.557 nan 8.230 nan 0.000 0.418 125 K N 4.726 125.176 120.400 0.083 0.000 2.182 125 K HA 0.622 4.942 4.320 0.000 0.000 0.262 125 K C -1.228 175.427 176.600 0.092 0.000 0.957 125 K CA -0.905 55.449 56.287 0.111 0.000 0.842 125 K CB 2.453 34.947 32.500 -0.011 0.000 1.099 125 K HN 0.357 nan 8.250 nan 0.000 0.438 126 V N 4.774 124.754 119.914 0.109 0.000 2.357 126 V HA 0.291 4.411 4.120 0.000 0.000 0.284 126 V C 0.024 176.171 176.094 0.089 0.000 1.018 126 V CA -0.777 61.575 62.300 0.087 0.000 0.841 126 V CB 1.015 32.881 31.823 0.072 0.000 0.991 126 V HN 0.656 nan 8.190 nan 0.000 0.437 127 I N 5.671 126.298 120.570 0.095 0.000 2.379 127 I HA 0.114 4.285 4.170 0.000 0.000 0.290 127 I C 1.165 177.321 176.117 0.064 0.000 1.063 127 I CA -0.005 61.354 61.300 0.098 0.000 1.351 127 I CB 1.575 39.666 38.000 0.151 0.000 1.410 127 I HN 0.622 nan 8.210 nan 0.000 0.505 128 V N 2.174 122.114 119.914 0.044 0.000 3.608 128 V HA 0.155 4.275 4.120 0.000 0.000 0.269 128 V C 0.848 176.934 176.094 -0.014 0.000 1.245 128 V CA 0.107 62.416 62.300 0.014 0.000 1.138 128 V CB -0.681 31.147 31.823 0.009 0.000 0.841 128 V HN 0.930 nan 8.190 nan 0.000 0.451 129 E N 1.664 121.857 120.200 -0.011 0.000 2.230 129 E HA -0.240 4.110 4.350 0.000 0.000 0.206 129 E C 1.298 177.853 176.600 -0.075 0.000 1.309 129 E CA 0.690 57.056 56.400 -0.058 0.000 0.697 129 E CB -1.465 28.157 29.700 -0.131 0.000 1.146 129 E HN 1.035 nan 8.360 nan 0.000 0.363 130 S N -1.264 114.416 115.700 -0.032 0.000 2.387 130 S HA -0.312 4.158 4.470 0.000 0.000 0.230 130 S C 1.948 176.526 174.600 -0.037 0.000 1.035 130 S CA 1.415 59.599 58.200 -0.027 0.000 1.014 130 S CB -0.543 62.653 63.200 -0.006 0.000 0.836 130 S HN 0.710 nan 8.310 nan 0.000 0.466 131 S N 2.201 117.879 115.700 -0.036 0.000 2.447 131 S HA 0.241 4.711 4.470 0.000 0.000 0.233 131 S C 1.918 176.488 174.600 -0.050 0.000 1.006 131 S CA 0.565 58.751 58.200 -0.024 0.000 0.957 131 S CB -0.629 62.576 63.200 0.008 0.000 0.773 131 S HN 0.778 nan 8.310 nan 0.000 0.507 132 A N 1.822 124.557 122.820 -0.142 0.000 1.935 132 A HA 0.367 4.687 4.320 0.000 0.000 0.214 132 A C 2.219 179.742 177.584 -0.103 0.000 1.178 132 A CA 0.656 52.574 52.037 -0.197 0.000 0.640 132 A CB -0.609 18.083 19.000 -0.513 0.000 0.825 132 A HN 0.492 nan 8.150 nan 0.000 0.447 133 L N -0.464 120.707 121.223 -0.087 0.000 2.056 133 L HA -0.125 4.215 4.340 0.000 0.000 0.207 133 L C 2.433 179.287 176.870 -0.027 0.000 1.078 133 L CA 0.950 55.759 54.840 -0.051 0.000 0.749 133 L CB -0.522 41.510 42.059 -0.046 0.000 0.901 133 L HN 0.347 nan 8.230 nan 0.000 0.433 134 L N -0.553 120.657 121.223 -0.022 0.000 2.156 134 L HA -0.092 4.248 4.340 0.000 0.000 0.208 134 L C 2.830 179.699 176.870 -0.002 0.000 1.095 134 L CA 0.832 55.668 54.840 -0.007 0.000 0.770 134 L CB -0.631 41.426 42.059 -0.003 0.000 0.914 134 L HN 0.206 nan 8.230 nan 0.000 0.439 135 A N -0.001 122.817 122.820 -0.003 0.000 1.929 135 A HA -0.066 4.254 4.320 0.000 0.000 0.216 135 A C 2.115 179.704 177.584 0.009 0.000 1.176 135 A CA 1.286 53.328 52.037 0.008 0.000 0.628 135 A CB -0.313 18.700 19.000 0.022 0.000 0.816 135 A HN 0.389 nan 8.150 nan 0.000 0.444 136 L N -2.570 118.654 121.223 0.002 0.000 2.556 136 L HA 0.326 4.666 4.340 0.000 0.000 0.226 136 L C 1.802 178.674 176.870 0.003 0.000 1.089 136 L CA 0.476 55.319 54.840 0.005 0.000 0.864 136 L CB 0.087 42.148 42.059 0.003 0.000 1.067 136 L HN 0.457 nan 8.230 nan 0.000 0.477 137 A N -0.025 122.795 122.820 0.001 0.000 2.522 137 A HA 0.553 4.873 4.320 0.000 0.000 0.204 137 A C -1.169 176.424 177.584 0.015 0.000 1.826 137 A CA 0.410 52.452 52.037 0.008 0.000 1.652 137 A CB 0.389 19.391 19.000 0.003 0.000 1.452 137 A HN 0.232 nan 8.150 nan 0.000 0.477 138 D N -2.610 117.802 120.400 0.020 0.000 2.692 138 D HA 0.231 4.871 4.640 0.000 0.000 0.290 138 D C -0.103 176.220 176.300 0.038 0.000 1.281 138 D CA -0.165 53.854 54.000 0.032 0.000 0.804 138 D CB -0.063 40.766 40.800 0.048 0.000 1.331 138 D HN 0.276 nan 8.370 nan 0.000 0.432 139 E N -1.116 119.113 120.200 0.048 0.000 2.085 139 E HA -0.266 4.084 4.350 0.000 0.000 0.194 139 E C 1.274 177.920 176.600 0.076 0.000 0.994 139 E CA 1.392 57.821 56.400 0.049 0.000 0.801 139 E CB -0.295 29.433 29.700 0.047 0.000 0.743 139 E HN 0.530 nan 8.360 nan 0.000 0.453 140 H N 0.562 119.630 119.070 -0.004 0.000 2.421 140 H HA -0.061 4.495 4.556 0.000 0.000 0.298 140 H C 1.905 177.232 175.328 -0.003 0.000 1.087 140 H CA 1.902 57.949 56.048 -0.003 0.000 1.330 140 H CB -0.140 29.620 29.762 -0.003 0.000 1.388 140 H HN -0.015 nan 8.280 nan 0.000 0.526 141 T N 0.706 115.230 114.554 -0.050 0.000 2.821 141 T HA -0.101 4.249 4.350 0.000 0.000 0.267 141 T C 2.019 176.660 174.700 -0.099 0.000 1.046 141 T CA 1.054 63.090 62.100 -0.107 0.000 1.139 141 T CB -0.341 68.506 68.868 -0.034 0.000 0.871 141 T HN 0.222 nan 8.240 nan 0.000 0.454 142 L N 1.491 122.681 121.223 -0.055 0.000 2.046 142 L HA -0.009 4.331 4.340 0.000 0.000 0.208 142 L C 2.384 179.221 176.870 -0.055 0.000 1.077 142 L CA 1.523 56.338 54.840 -0.043 0.000 0.747 142 L CB -0.840 41.208 42.059 -0.019 0.000 0.896 142 L HN 0.057 nan 8.230 nan 0.000 0.432 143 V N 0.126 120.001 119.914 -0.065 0.000 2.287 143 V HA -0.309 3.811 4.120 0.000 0.000 0.248 143 V C 2.765 178.794 176.094 -0.109 0.000 1.053 143 V CA 2.193 64.455 62.300 -0.064 0.000 1.027 143 V CB -0.715 31.096 31.823 -0.019 0.000 0.646 143 V HN 0.469 nan 8.190 nan 0.000 0.447 144 R N -0.473 119.902 120.500 -0.208 0.000 2.091 144 R HA -0.138 4.202 4.340 0.000 0.000 0.238 144 R C 2.241 178.482 176.300 -0.098 0.000 1.136 144 R CA 1.581 57.568 56.100 -0.188 0.000 0.959 144 R CB -0.613 29.526 30.300 -0.268 0.000 0.856 144 R HN 0.420 nan 8.270 nan 0.000 0.437 145 V N 0.410 120.276 119.914 -0.081 0.000 2.343 145 V HA -0.329 3.791 4.120 0.000 0.000 0.247 145 V C 2.510 178.588 176.094 -0.027 0.000 1.051 145 V CA 1.676 63.950 62.300 -0.044 0.000 1.036 145 V CB -0.490 31.312 31.823 -0.036 0.000 0.654 145 V HN 0.484 nan 8.190 nan 0.000 0.451 146 C N -0.170 119.114 119.300 -0.027 0.000 2.413 146 C HA -0.176 4.284 4.460 0.000 0.000 0.276 146 C C 2.915 177.897 174.990 -0.014 0.000 1.236 146 C CA 1.133 60.143 59.018 -0.013 0.000 1.735 146 C CB -1.195 26.537 27.740 -0.013 0.000 2.031 146 C HN 0.507 nan 8.230 nan 0.000 0.474 147 R N 0.944 121.430 120.500 -0.024 0.000 2.096 147 R HA -0.111 4.229 4.340 0.000 0.000 0.235 147 R C 2.392 178.684 176.300 -0.014 0.000 1.127 147 R CA 1.583 57.671 56.100 -0.019 0.000 0.968 147 R CB -0.503 29.782 30.300 -0.025 0.000 0.861 147 R HN 0.570 nan 8.270 nan 0.000 0.440 148 A N 1.260 124.070 122.820 -0.017 0.000 1.933 148 A HA -0.138 4.182 4.320 0.000 0.000 0.218 148 A C 2.371 179.956 177.584 0.001 0.000 1.175 148 A CA 1.727 53.759 52.037 -0.009 0.000 0.628 148 A CB -0.626 18.366 19.000 -0.013 0.000 0.814 148 A HN 0.408 nan 8.150 nan 0.000 0.444 149 A N -0.318 122.505 122.820 0.005 0.000 1.902 149 A HA -0.181 4.139 4.320 0.000 0.000 0.217 149 A C 2.031 179.625 177.584 0.015 0.000 1.181 149 A CA 1.863 53.910 52.037 0.017 0.000 0.623 149 A CB -0.552 18.464 19.000 0.026 0.000 0.818 149 A HN 0.683 nan 8.150 nan 0.000 0.443 150 E N -0.200 120.004 120.200 0.006 0.000 2.077 150 E HA -0.233 4.118 4.350 0.000 0.000 0.193 150 E C 1.227 177.829 176.600 0.003 0.000 0.989 150 E CA 1.401 57.801 56.400 0.001 0.000 0.800 150 E CB -0.132 29.563 29.700 -0.008 0.000 0.746 150 E HN 0.515 nan 8.360 nan 0.000 0.452 151 D N 0.150 120.551 120.400 0.003 0.000 2.144 151 D HA -0.121 4.519 4.640 0.000 0.000 0.199 151 D C 1.542 177.846 176.300 0.008 0.000 0.984 151 D CA 1.312 55.314 54.000 0.004 0.000 0.834 151 D CB -0.207 40.594 40.800 0.002 0.000 0.955 151 D HN 0.302 nan 8.370 nan 0.000 0.465 152 A N -0.443 122.384 122.820 0.011 0.000 2.238 152 A HA 0.399 4.719 4.320 0.000 0.000 0.208 152 A C 1.688 179.284 177.584 0.019 0.000 1.177 152 A CA 1.068 53.114 52.037 0.015 0.000 0.804 152 A CB -0.205 18.805 19.000 0.018 0.000 0.823 152 A HN 0.259 nan 8.150 nan 0.000 0.482 153 G N -2.057 106.754 108.800 0.018 0.000 2.141 153 G HA2 0.128 4.088 3.960 0.000 0.000 0.231 153 G HA3 0.128 4.088 3.960 0.000 0.000 0.231 153 G C 0.431 175.350 174.900 0.032 0.000 0.984 153 G CA 0.199 45.312 45.100 0.022 0.000 0.660 153 G HN 1.539 nan 8.290 nan 0.000 0.525 154 A N -0.127 122.716 122.820 0.037 0.000 2.466 154 A HA 0.522 4.842 4.320 0.000 0.000 0.238 154 A C 1.162 178.783 177.584 0.062 0.000 1.074 154 A CA 0.934 53.007 52.037 0.059 0.000 0.774 154 A CB 0.317 19.356 19.000 0.066 0.000 1.015 154 A HN 0.252 nan 8.150 nan 0.000 0.498 155 D N -0.412 120.056 120.400 0.115 0.000 2.355 155 D HA 0.202 4.842 4.640 0.000 0.000 0.206 155 D C -0.566 175.777 176.300 0.071 0.000 1.010 155 D CA 1.069 55.136 54.000 0.112 0.000 0.875 155 D CB 0.275 41.201 40.800 0.211 0.000 0.966 155 D HN 0.470 nan 8.370 nan 0.000 0.512 156 F N 0.418 120.376 119.950 0.013 0.000 2.613 156 F HA 0.264 4.791 4.527 0.000 0.000 0.310 156 F C -0.319 175.489 175.800 0.014 0.000 1.085 156 F CA -1.333 56.674 58.000 0.012 0.000 0.945 156 F CB 2.204 41.212 39.000 0.014 0.000 1.298 156 F HN -0.361 nan 8.300 nan 0.000 0.455 157 V N 0.529 120.561 119.914 0.197 0.000 2.581 157 V HA 0.737 4.857 4.120 0.000 0.000 0.303 157 V C -1.010 175.185 176.094 0.168 0.000 1.041 157 V CA -0.833 61.549 62.300 0.138 0.000 0.907 157 V CB 1.635 33.495 31.823 0.063 0.000 0.994 157 V HN 0.807 nan 8.190 nan 0.000 0.442 158 K N 1.971 122.445 120.400 0.123 0.000 2.468 158 K HA 0.486 4.806 4.320 0.000 0.000 0.252 158 K C 0.968 177.615 176.600 0.079 0.000 0.932 158 K CA 0.098 56.450 56.287 0.109 0.000 0.794 158 K CB 2.448 35.008 32.500 0.100 0.000 1.241 158 K HN 0.981 nan 8.250 nan 0.000 0.428 159 T N -0.484 114.111 114.554 0.068 0.000 2.668 159 T HA 0.015 4.365 4.350 0.000 0.000 0.262 159 T C 0.454 175.186 174.700 0.052 0.000 1.045 159 T CA 0.751 62.880 62.100 0.048 0.000 1.152 159 T CB -0.137 68.754 68.868 0.037 0.000 0.864 159 T HN 0.383 nan 8.240 nan 0.000 0.419 160 S N 0.099 115.845 115.700 0.078 0.000 2.556 160 S HA 0.482 4.952 4.470 0.000 0.000 0.271 160 S C 0.905 175.605 174.600 0.167 0.000 1.135 160 S CA -0.306 57.948 58.200 0.091 0.000 0.858 160 S CB 1.960 65.200 63.200 0.066 0.000 1.114 160 S HN 0.589 nan 8.310 nan 0.000 0.468 161 T N -1.298 113.367 114.554 0.184 0.000 2.985 161 T HA 0.301 4.651 4.350 0.000 0.000 0.266 161 T C 1.527 176.457 174.700 0.382 0.000 1.076 161 T CA 0.990 63.276 62.100 0.311 0.000 1.135 161 T CB -0.485 68.389 68.868 0.010 0.000 0.890 161 T HN 1.821 nan 8.240 nan 0.000 0.480 162 G N 0.429 109.319 108.800 0.149 0.000 2.157 162 G HA2 -0.215 3.745 3.960 0.000 0.000 0.248 162 G HA3 -0.215 3.745 3.960 0.000 0.000 0.248 162 G C 0.375 175.064 174.900 -0.352 0.000 0.979 162 G CA 0.226 45.274 45.100 -0.088 0.000 0.650 162 G HN 0.559 nan 8.290 nan 0.000 0.529 163 F N -0.465 119.491 119.950 0.010 0.000 2.831 163 F HA 0.372 4.899 4.527 0.000 0.000 0.334 163 F C 1.157 176.938 175.800 -0.032 0.000 1.071 163 F CA -0.479 57.502 58.000 -0.032 0.000 1.172 163 F CB 0.402 39.336 39.000 -0.109 0.000 1.054 163 F HN 0.262 nan 8.300 nan 0.000 0.572 164 H N 3.153 122.268 119.070 0.074 0.000 2.548 164 H HA 0.163 4.719 4.556 0.000 0.000 0.331 164 H C -1.764 173.570 175.328 0.011 0.000 1.093 164 H CA -1.541 54.526 56.048 0.031 0.000 1.367 164 H CB 1.876 31.646 29.762 0.012 0.000 1.455 164 H HN -0.108 nan 8.280 nan 0.000 0.519 165 P HA -0.134 nan 4.420 nan 0.000 0.222 165 P C 1.394 178.722 177.300 0.047 0.000 1.147 165 P CA 1.073 64.105 63.100 -0.114 0.000 0.790 165 P CB 0.115 31.707 31.700 -0.180 0.000 0.780 166 S N -1.719 114.148 115.700 0.280 0.000 2.469 166 S HA 0.196 4.666 4.470 0.000 0.000 0.238 166 S C 1.231 175.904 174.600 0.122 0.000 0.998 166 S CA 0.762 59.098 58.200 0.227 0.000 0.957 166 S CB -0.995 62.363 63.200 0.264 0.000 0.764 166 S HN 0.398 nan 8.310 nan 0.000 0.514 167 G N -0.548 108.322 108.800 0.117 0.000 2.297 167 G HA2 0.377 4.337 3.960 0.000 0.000 0.209 167 G HA3 0.377 4.337 3.960 0.000 0.000 0.209 167 G C -0.060 174.868 174.900 0.047 0.000 1.267 167 G CA -0.328 44.803 45.100 0.053 0.000 1.127 167 G HN 1.063 nan 8.290 nan 0.000 0.498 168 G N -0.724 108.090 108.800 0.024 0.000 3.302 168 G HA2 0.835 4.795 3.960 0.000 0.000 0.170 168 G HA3 0.835 4.795 3.960 0.000 0.000 0.170 168 G C 0.423 175.334 174.900 0.017 0.000 1.119 168 G CA 0.791 45.903 45.100 0.021 0.000 0.826 168 G HN 2.116 nan 8.290 nan 0.000 0.646 169 A N -0.031 122.797 122.820 0.015 0.000 2.440 169 A HA 0.577 4.897 4.320 0.000 0.000 0.251 169 A C 0.591 178.178 177.584 0.006 0.000 1.089 169 A CA 0.635 52.680 52.037 0.012 0.000 0.779 169 A CB 0.003 19.010 19.000 0.012 0.000 1.022 169 A HN 1.674 nan 8.150 nan 0.000 0.492 170 S N 1.437 117.140 115.700 0.004 0.000 2.566 170 S HA 0.475 4.945 4.470 0.000 0.000 0.298 170 S C 0.706 175.305 174.600 -0.002 0.000 1.083 170 S CA -0.266 57.934 58.200 0.001 0.000 0.978 170 S CB 1.336 64.537 63.200 0.002 0.000 1.073 170 S HN 0.637 nan 8.310 nan 0.000 0.491 171 V N 2.097 122.007 119.914 -0.005 0.000 2.332 171 V HA -0.174 3.946 4.120 0.000 0.000 0.248 171 V C 2.893 178.984 176.094 -0.006 0.000 1.055 171 V CA 2.454 64.749 62.300 -0.008 0.000 1.038 171 V CB -1.049 30.768 31.823 -0.010 0.000 0.651 171 V HN 1.001 nan 8.190 nan 0.000 0.450 172 R N 0.248 120.746 120.500 -0.003 0.000 2.081 172 R HA -0.148 4.192 4.340 0.000 0.000 0.235 172 R C 2.261 178.562 176.300 0.000 0.000 1.131 172 R CA 1.686 57.786 56.100 -0.001 0.000 0.960 172 R CB -0.452 29.849 30.300 0.001 0.000 0.856 172 R HN 0.469 nan 8.270 nan 0.000 0.436 173 A N 0.369 123.189 122.820 0.001 0.000 1.877 173 A HA -0.093 4.227 4.320 0.000 0.000 0.216 173 A C 2.280 179.866 177.584 0.002 0.000 1.186 173 A CA 1.609 53.647 52.037 0.002 0.000 0.620 173 A CB -0.633 18.369 19.000 0.003 0.000 0.822 173 A HN 0.224 nan 8.150 nan 0.000 0.443 174 V N -0.074 119.840 119.914 0.001 0.000 2.287 174 V HA -0.270 3.851 4.120 0.000 0.000 0.248 174 V C 3.057 179.148 176.094 -0.005 0.000 1.053 174 V CA 2.057 64.357 62.300 -0.001 0.000 1.027 174 V CB -1.253 30.566 31.823 -0.007 0.000 0.646 174 V HN 0.625 nan 8.190 nan 0.000 0.447 175 A N -0.322 122.494 122.820 -0.007 0.000 1.898 175 A HA -0.137 4.183 4.320 0.000 0.000 0.216 175 A C 2.207 179.789 177.584 -0.004 0.000 1.181 175 A CA 1.714 53.746 52.037 -0.008 0.000 0.620 175 A CB -0.542 18.454 19.000 -0.008 0.000 0.819 175 A HN 0.499 nan 8.150 nan 0.000 0.442 176 L N -1.215 120.008 121.223 -0.000 0.000 2.042 176 L HA -0.240 4.100 4.340 0.000 0.000 0.210 176 L C 2.848 179.719 176.870 0.000 0.000 1.076 176 L CA 1.765 56.607 54.840 0.003 0.000 0.749 176 L CB -0.486 41.577 42.059 0.007 0.000 0.893 176 L HN 0.419 nan 8.230 nan 0.000 0.432 177 M N -1.026 118.573 119.600 -0.001 0.000 2.200 177 M HA -0.111 4.369 4.480 0.000 0.000 0.265 177 M C 2.484 178.780 176.300 -0.008 0.000 1.066 177 M CA 1.614 56.913 55.300 -0.001 0.000 1.127 177 M CB -0.439 32.165 32.600 0.007 0.000 1.379 177 M HN 0.285 nan 8.290 nan 0.000 0.420 178 A N -0.063 122.751 122.820 -0.011 0.000 1.930 178 A HA -0.159 4.161 4.320 0.000 0.000 0.217 178 A C 2.158 179.730 177.584 -0.019 0.000 1.175 178 A CA 1.507 53.532 52.037 -0.020 0.000 0.627 178 A CB -0.603 18.384 19.000 -0.022 0.000 0.815 178 A HN 0.440 nan 8.150 nan 0.000 0.443 179 E N 0.474 120.667 120.200 -0.012 0.000 2.110 179 E HA -0.137 4.213 4.350 0.000 0.000 0.193 179 E C 2.107 178.703 176.600 -0.008 0.000 0.988 179 E CA 1.200 57.595 56.400 -0.008 0.000 0.804 179 E CB -0.274 29.425 29.700 -0.002 0.000 0.745 179 E HN 0.470 nan 8.360 nan 0.000 0.458 180 A N 0.692 123.507 122.820 -0.007 0.000 2.015 180 A HA -0.111 4.209 4.320 0.000 0.000 0.219 180 A C 2.221 179.797 177.584 -0.014 0.000 1.163 180 A CA 1.656 53.689 52.037 -0.007 0.000 0.646 180 A CB -0.303 18.692 19.000 -0.009 0.000 0.806 180 A HN 0.252 nan 8.150 nan 0.000 0.448 181 V N -4.503 115.398 119.914 -0.022 0.000 3.643 181 V HA 0.515 4.635 4.120 0.000 0.000 0.280 181 V C 1.328 177.400 176.094 -0.037 0.000 1.351 181 V CA 0.574 62.854 62.300 -0.033 0.000 1.073 181 V CB -0.886 30.909 31.823 -0.047 0.000 0.863 181 V HN 1.332 nan 8.190 nan 0.000 0.436 182 G N 0.857 109.639 108.800 -0.030 0.000 2.341 182 G HA2 -0.004 3.956 3.960 0.000 0.000 0.292 182 G HA3 -0.004 3.956 3.960 0.000 0.000 0.292 182 G C 1.315 176.193 174.900 -0.036 0.000 1.021 182 G CA 0.646 45.730 45.100 -0.027 0.000 0.905 182 G HN 2.132 nan 8.290 nan 0.000 0.508 183 G N -1.298 107.472 108.800 -0.050 0.000 2.166 183 G HA2 -0.377 3.583 3.960 0.000 0.000 0.260 183 G HA3 -0.377 3.583 3.960 0.000 0.000 0.260 183 G C 1.171 176.027 174.900 -0.074 0.000 0.986 183 G CA 1.380 46.443 45.100 -0.062 0.000 0.683 183 G HN 0.946 nan 8.290 nan 0.000 0.527 184 R N -1.452 119.006 120.500 -0.071 0.000 2.210 184 R HA 0.349 4.689 4.340 0.000 0.000 0.203 184 R C 0.511 176.747 176.300 -0.107 0.000 1.010 184 R CA 0.521 56.578 56.100 -0.071 0.000 1.008 184 R CB 0.165 30.437 30.300 -0.048 0.000 0.923 184 R HN 0.372 nan 8.270 nan 0.000 0.469 185 L N -0.904 120.232 121.223 -0.144 0.000 2.323 185 L HA 0.434 4.774 4.340 0.000 0.000 0.265 185 L C 0.581 177.215 176.870 -0.393 0.000 1.012 185 L CA -0.606 54.090 54.840 -0.240 0.000 0.820 185 L CB 1.485 43.448 42.059 -0.160 0.000 1.334 185 L HN -0.040 nan 8.230 nan 0.000 0.427 186 G N 0.288 108.575 108.800 -0.856 0.000 2.606 186 G HA2 0.491 4.451 3.960 0.000 0.000 0.252 186 G HA3 0.491 4.451 3.960 0.000 0.000 0.252 186 G C -1.048 173.576 174.900 -0.459 0.000 1.206 186 G CA -0.263 44.201 45.100 -1.060 0.000 0.861 186 G HN 0.356 nan 8.290 nan 0.000 0.561 187 V N 0.782 120.651 119.914 -0.075 0.000 2.443 187 V HA 0.374 4.494 4.120 0.000 0.000 0.293 187 V C 0.038 176.285 176.094 0.255 0.000 1.021 187 V CA -0.846 61.528 62.300 0.123 0.000 0.848 187 V CB 1.485 33.328 31.823 0.034 0.000 0.998 187 V HN 0.786 nan 8.190 nan 0.000 0.424 188 K N 3.873 124.454 120.400 0.301 0.000 2.240 188 K HA 0.779 5.099 4.320 0.000 0.000 0.271 188 K C -0.197 176.459 176.600 0.093 0.000 1.018 188 K CA -0.335 56.056 56.287 0.174 0.000 0.874 188 K CB 1.383 33.927 32.500 0.072 0.000 1.098 188 K HN 0.820 nan 8.250 nan 0.000 0.458 189 A N 2.922 125.777 122.820 0.058 0.000 2.301 189 A HA 0.588 4.908 4.320 0.000 0.000 0.312 189 A C -0.783 176.822 177.584 0.034 0.000 1.182 189 A CA -0.431 51.627 52.037 0.036 0.000 0.826 189 A CB 0.752 19.759 19.000 0.012 0.000 1.134 189 A HN 0.822 nan 8.150 nan 0.000 0.501 190 S N 0.530 116.253 115.700 0.038 0.000 2.547 190 S HA 0.800 5.270 4.470 0.000 0.000 0.270 190 S C -0.302 174.321 174.600 0.038 0.000 1.150 190 S CA -0.067 58.158 58.200 0.042 0.000 0.850 190 S CB 1.010 64.249 63.200 0.063 0.000 1.118 190 S HN 2.671 nan 8.310 nan 0.000 0.461 191 G N -0.094 108.721 108.800 0.025 0.000 3.391 191 G HA2 0.435 4.395 3.960 0.000 0.000 0.683 191 G HA3 0.435 4.395 3.960 0.000 0.000 0.683 191 G C 1.027 175.921 174.900 -0.010 0.000 1.071 191 G CA 0.356 45.458 45.100 0.003 0.000 0.904 191 G HN 2.617 nan 8.290 nan 0.000 0.452 192 G N 0.429 109.212 108.800 -0.028 0.000 2.143 192 G HA2 -0.188 3.772 3.960 0.000 0.000 0.248 192 G HA3 -0.188 3.772 3.960 0.000 0.000 0.248 192 G C 0.489 175.382 174.900 -0.012 0.000 0.991 192 G CA 0.538 45.623 45.100 -0.024 0.000 0.689 192 G HN 1.691 nan 8.290 nan 0.000 0.522 193 I N 0.394 120.961 120.570 -0.005 0.000 2.281 193 I HA 0.342 4.512 4.170 0.000 0.000 0.293 193 I C 1.474 177.594 176.117 0.005 0.000 1.085 193 I CA -0.348 60.952 61.300 0.001 0.000 1.257 193 I CB 0.807 38.811 38.000 0.007 0.000 1.430 193 I HN 0.095 nan 8.210 nan 0.000 0.489 194 R N 2.584 123.086 120.500 0.003 0.000 2.394 194 R HA 0.145 4.485 4.340 0.000 0.000 0.220 194 R C 0.286 176.592 176.300 0.010 0.000 0.887 194 R CA 0.251 56.354 56.100 0.006 0.000 1.034 194 R CB 0.764 31.064 30.300 -0.001 0.000 1.179 194 R HN 0.675 nan 8.270 nan 0.000 0.561 195 T N -3.996 110.563 114.554 0.008 0.000 2.906 195 T HA 0.567 4.917 4.350 0.000 0.000 0.295 195 T C 0.995 175.701 174.700 0.010 0.000 1.075 195 T CA -0.419 61.686 62.100 0.009 0.000 1.005 195 T CB 2.138 71.009 68.868 0.005 0.000 1.136 195 T HN -0.053 nan 8.240 nan 0.000 0.498 196 A N 1.232 124.059 122.820 0.011 0.000 1.892 196 A HA 0.127 4.447 4.320 0.000 0.000 0.218 196 A C 2.572 180.157 177.584 0.002 0.000 1.188 196 A CA 2.313 54.357 52.037 0.011 0.000 0.631 196 A CB -1.559 17.449 19.000 0.014 0.000 0.822 196 A HN 1.413 nan 8.150 nan 0.000 0.447 197 A N -0.210 122.610 122.820 0.000 0.000 1.940 197 A HA -0.201 4.119 4.320 0.000 0.000 0.219 197 A C 1.788 179.366 177.584 -0.010 0.000 1.176 197 A CA 1.906 53.940 52.037 -0.005 0.000 0.631 197 A CB -0.576 18.422 19.000 -0.003 0.000 0.814 197 A HN 0.516 nan 8.150 nan 0.000 0.446 198 D N 0.194 120.590 120.400 -0.007 0.000 2.084 198 D HA -0.087 4.553 4.640 0.000 0.000 0.194 198 D C 2.345 178.635 176.300 -0.018 0.000 0.990 198 D CA 1.653 55.647 54.000 -0.010 0.000 0.826 198 D CB -0.631 40.166 40.800 -0.005 0.000 0.971 198 D HN 0.401 nan 8.370 nan 0.000 0.453 199 A N 1.213 124.024 122.820 -0.015 0.000 1.873 199 A HA -0.183 4.137 4.320 0.000 0.000 0.218 199 A C 2.486 180.036 177.584 -0.057 0.000 1.193 199 A CA 1.364 53.385 52.037 -0.027 0.000 0.629 199 A CB -1.003 17.993 19.000 -0.007 0.000 0.826 199 A HN 0.232 nan 8.150 nan 0.000 0.447 200 L N -0.969 120.228 121.223 -0.044 0.000 2.083 200 L HA -0.180 4.160 4.340 0.000 0.000 0.209 200 L C 3.067 179.903 176.870 -0.057 0.000 1.083 200 L CA 0.961 55.767 54.840 -0.057 0.000 0.752 200 L CB -0.723 41.318 42.059 -0.030 0.000 0.899 200 L HN 0.461 nan 8.230 nan 0.000 0.433 201 A N 0.007 122.803 122.820 -0.040 0.000 1.940 201 A HA -0.207 4.113 4.320 0.000 0.000 0.219 201 A C 2.328 179.884 177.584 -0.046 0.000 1.176 201 A CA 1.606 53.622 52.037 -0.035 0.000 0.631 201 A CB -0.303 18.683 19.000 -0.023 0.000 0.814 201 A HN 0.280 nan 8.150 nan 0.000 0.446 202 M N -0.567 119.001 119.600 -0.054 0.000 2.156 202 M HA 0.051 4.531 4.480 0.000 0.000 0.264 202 M C 2.139 178.382 176.300 -0.095 0.000 1.067 202 M CA 1.073 56.337 55.300 -0.060 0.000 1.131 202 M CB -1.431 31.139 32.600 -0.050 0.000 1.368 202 M HN 0.372 nan 8.290 nan 0.000 0.416 203 L N 0.032 121.165 121.223 -0.149 0.000 2.046 203 L HA -0.226 4.114 4.340 0.000 0.000 0.208 203 L C 2.035 178.820 176.870 -0.141 0.000 1.077 203 L CA 1.013 55.718 54.840 -0.226 0.000 0.747 203 L CB -0.808 41.029 42.059 -0.370 0.000 0.896 203 L HN 0.238 nan 8.230 nan 0.000 0.432 204 D N 0.343 120.684 120.400 -0.098 0.000 2.178 204 D HA -0.131 4.509 4.640 0.000 0.000 0.201 204 D C 2.166 178.437 176.300 -0.048 0.000 0.980 204 D CA 1.399 55.362 54.000 -0.061 0.000 0.842 204 D CB -0.004 40.770 40.800 -0.044 0.000 0.948 204 D HN 0.301 nan 8.370 nan 0.000 0.472 205 A N -0.454 122.338 122.820 -0.048 0.000 2.168 205 A HA 0.323 4.643 4.320 0.000 0.000 0.215 205 A C 1.785 179.348 177.584 -0.035 0.000 1.152 205 A CA 1.509 53.526 52.037 -0.034 0.000 0.716 205 A CB -0.050 18.933 19.000 -0.028 0.000 0.794 205 A HN 0.307 nan 8.150 nan 0.000 0.465 206 G N -2.798 105.972 108.800 -0.049 0.000 2.198 206 G HA2 0.239 4.199 3.960 0.000 0.000 0.156 206 G HA3 0.239 4.199 3.960 0.000 0.000 0.156 206 G C 0.308 175.180 174.900 -0.047 0.000 1.012 206 G CA 0.005 45.078 45.100 -0.045 0.000 0.692 206 G HN 1.385 nan 8.290 nan 0.000 0.492 207 A N 0.650 123.434 122.820 -0.060 0.000 2.462 207 A HA 0.638 4.958 4.320 0.000 0.000 0.243 207 A C 1.462 179.005 177.584 -0.069 0.000 1.076 207 A CA 1.580 53.590 52.037 -0.044 0.000 0.773 207 A CB 0.343 19.311 19.000 -0.053 0.000 1.010 207 A HN 1.492 nan 8.150 nan 0.000 0.493 208 T N -1.149 113.429 114.554 0.040 0.000 3.040 208 T HA 0.447 4.797 4.350 0.000 0.000 0.266 208 T C 0.360 175.245 174.700 0.308 0.000 1.005 208 T CA -0.106 62.076 62.100 0.137 0.000 0.906 208 T CB -0.080 68.860 68.868 0.120 0.000 1.082 208 T HN 0.717 nan 8.240 nan 0.000 0.531 209 R N 0.146 120.787 120.500 0.235 0.000 2.680 209 R HA 0.737 5.077 4.340 0.000 0.000 0.269 209 R C -2.237 174.120 176.300 0.095 0.000 1.026 209 R CA -0.775 55.440 56.100 0.191 0.000 0.889 209 R CB 1.305 31.655 30.300 0.083 0.000 1.241 209 R HN 0.250 nan 8.270 nan 0.000 0.463 210 L N 1.731 123.009 121.223 0.092 0.000 2.365 210 L HA 0.699 5.039 4.340 0.000 0.000 0.273 210 L C 0.191 177.094 176.870 0.056 0.000 1.000 210 L CA -1.144 53.731 54.840 0.059 0.000 0.819 210 L CB 2.470 44.564 42.059 0.059 0.000 1.284 210 L HN 0.827 nan 8.230 nan 0.000 0.418 211 G N 3.948 112.771 108.800 0.039 0.000 2.377 211 G HA2 0.674 4.634 3.960 0.000 0.000 0.316 211 G HA3 0.674 4.634 3.960 0.000 0.000 0.316 211 G C -0.833 174.090 174.900 0.038 0.000 1.115 211 G CA -0.270 44.851 45.100 0.035 0.000 0.952 211 G HN 0.354 nan 8.290 nan 0.000 0.441 212 L N 2.138 123.390 121.223 0.049 0.000 2.386 212 L HA 0.378 4.718 4.340 0.000 0.000 0.271 212 L C 1.204 178.084 176.870 0.016 0.000 0.993 212 L CA -0.902 53.968 54.840 0.050 0.000 0.819 212 L CB 2.435 44.549 42.059 0.093 0.000 1.294 212 L HN 0.633 nan 8.230 nan 0.000 0.414 213 S N -0.057 115.634 115.700 -0.014 0.000 2.475 213 S HA 0.058 4.528 4.470 0.000 0.000 0.224 213 S C 1.048 175.641 174.600 -0.012 0.000 1.042 213 S CA 0.419 58.575 58.200 -0.074 0.000 0.935 213 S CB 0.217 63.378 63.200 -0.066 0.000 0.801 213 S HN 0.774 nan 8.310 nan 0.000 0.509 214 G N 1.252 110.077 108.800 0.042 0.000 4.464 214 G HA2 0.417 4.377 3.960 0.000 0.000 0.297 214 G HA3 0.417 4.377 3.960 0.000 0.000 0.297 214 G C 0.442 175.404 174.900 0.102 0.000 1.342 214 G CA -0.187 44.956 45.100 0.072 0.000 1.335 214 G HN 0.343 nan 8.290 nan 0.000 0.609 215 T N 0.055 114.718 114.554 0.181 0.000 2.746 215 T HA -0.156 4.194 4.350 0.000 0.000 0.267 215 T C 2.391 177.129 174.700 0.062 0.000 1.039 215 T CA 0.966 63.147 62.100 0.136 0.000 1.142 215 T CB 0.002 68.975 68.868 0.176 0.000 0.866 215 T HN 0.446 nan 8.240 nan 0.000 0.444 216 R N 0.995 121.525 120.500 0.050 0.000 2.094 216 R HA -0.132 4.208 4.340 0.000 0.000 0.239 216 R C 2.627 178.943 176.300 0.026 0.000 1.137 216 R CA 1.682 57.794 56.100 0.021 0.000 0.943 216 R CB -0.528 29.784 30.300 0.020 0.000 0.850 216 R HN 0.396 nan 8.270 nan 0.000 0.433 217 A N -0.134 122.706 122.820 0.034 0.000 1.972 217 A HA -0.093 4.227 4.320 0.000 0.000 0.219 217 A C 2.226 179.825 177.584 0.025 0.000 1.169 217 A CA 1.515 53.568 52.037 0.026 0.000 0.635 217 A CB -0.320 18.695 19.000 0.025 0.000 0.810 217 A HN 0.250 nan 8.150 nan 0.000 0.446 218 V N -0.007 119.927 119.914 0.033 0.000 2.379 218 V HA -0.200 3.920 4.120 0.000 0.000 0.245 218 V C 2.528 178.640 176.094 0.030 0.000 1.044 218 V CA 1.680 63.999 62.300 0.032 0.000 1.036 218 V CB -0.666 31.181 31.823 0.040 0.000 0.664 218 V HN 0.558 nan 8.190 nan 0.000 0.453 219 L N -0.270 120.971 121.223 0.030 0.000 2.005 219 L HA -0.168 4.173 4.340 0.000 0.000 0.207 219 L C 2.456 179.338 176.870 0.020 0.000 1.072 219 L CA 1.648 56.505 54.840 0.027 0.000 0.744 219 L CB -0.935 41.136 42.059 0.019 0.000 0.895 219 L HN 0.317 nan 8.230 nan 0.000 0.433 220 D N 0.598 121.007 120.400 0.016 0.000 2.191 220 D HA -0.135 4.505 4.640 0.000 0.000 0.195 220 D C 1.359 177.667 176.300 0.014 0.000 1.003 220 D CA 1.116 55.123 54.000 0.013 0.000 0.867 220 D CB -0.702 40.105 40.800 0.011 0.000 0.926 220 D HN 0.364 nan 8.370 nan 0.000 0.450 221 G N 0.000 108.809 108.800 0.016 0.000 5.446 221 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 221 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 221 G CA 0.000 45.109 45.100 0.015 0.000 0.502 221 G HN 0.000 nan 8.290 nan 0.000 0.925