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 3dpi_1_B DATA FIRST_RESID 5 DATA SEQUENCE DQAARRRAIA AELHVSPTFD ARDEAERRIG FVADYLRTAG LRACVLGISG DATA SEQUENCE GIDSSTAGRL AQLAVERLRA SGYDARFVAM RLPYGAQXXE ADARRALAFV DATA SEQUENCE RADETLTVDV KPAADAMLAA LAAGGLAYLD HAQQDFVLGN IKARERMIAQ DATA SEQUENCE YAVAGARNGV VIGTDHAAES VMGXXXXXXX XXADVLPLAG LTKRRVRALA DATA SEQUENCE RMLGADEPXX XXXXXXXXXX XXXXXXXXXA YGITYEQIDD FLEGKPMDDA DATA SEQUENCE VAETVLRFYD AT 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.303 176.300 0.005 0.000 2.045 5 D CA 0.000 54.002 54.000 0.003 0.000 0.868 5 D CB 0.000 40.802 40.800 0.004 0.000 0.688 6 Q N -0.418 119.389 119.800 0.012 0.000 2.245 6 Q HA 0.566 4.930 4.340 0.040 0.000 0.201 6 Q C 2.625 178.629 176.000 0.006 0.000 0.955 6 Q CA 1.959 57.774 55.803 0.021 0.000 0.870 6 Q CB -0.759 28.003 28.738 0.040 0.000 0.945 6 Q HN 1.654 nan 8.270 nan 0.000 0.461 7 A N 0.837 123.649 122.820 -0.013 0.000 2.255 7 A HA 0.095 4.439 4.320 0.040 0.000 0.218 7 A C 2.520 180.069 177.584 -0.059 0.000 1.175 7 A CA 1.865 53.871 52.037 -0.050 0.000 0.682 7 A CB -0.809 18.159 19.000 -0.052 0.000 0.784 7 A HN 1.108 nan 8.150 nan 0.000 0.482 8 A N -0.463 122.339 122.820 -0.030 0.000 1.873 8 A HA 0.045 4.389 4.320 0.040 0.000 0.215 8 A C 2.470 180.036 177.584 -0.031 0.000 1.186 8 A CA 2.505 54.526 52.037 -0.027 0.000 0.616 8 A CB -0.848 18.147 19.000 -0.009 0.000 0.823 8 A HN 0.762 nan 8.150 nan 0.000 0.442 9 R N -0.353 120.139 120.500 -0.014 0.000 2.070 9 R HA -0.075 4.289 4.340 0.040 0.000 0.232 9 R C 2.312 178.584 176.300 -0.047 0.000 1.138 9 R CA 1.738 57.835 56.100 -0.005 0.000 0.936 9 R CB -1.279 29.044 30.300 0.039 0.000 0.839 9 R HN 0.587 nan 8.270 nan 0.000 0.429 10 R N 0.579 121.025 120.500 -0.091 0.000 2.191 10 R HA -0.234 4.130 4.340 0.040 0.000 0.248 10 R C 2.488 178.606 176.300 -0.303 0.000 1.127 10 R CA 2.683 58.550 56.100 -0.387 0.000 0.943 10 R CB -0.383 29.506 30.300 -0.686 0.000 0.891 10 R HN 0.636 nan 8.270 nan 0.000 0.439 11 R N -0.571 119.806 120.500 -0.206 0.000 2.120 11 R HA -0.051 4.313 4.340 0.040 0.000 0.234 11 R C 2.213 178.466 176.300 -0.077 0.000 1.123 11 R CA 1.191 57.210 56.100 -0.135 0.000 0.975 11 R CB -0.382 29.858 30.300 -0.099 0.000 0.866 11 R HN 0.260 nan 8.270 nan 0.000 0.446 12 A N 1.589 124.373 122.820 -0.061 0.000 1.968 12 A HA -0.041 4.303 4.320 0.040 0.000 0.217 12 A C 2.173 179.747 177.584 -0.017 0.000 1.169 12 A CA 0.880 52.902 52.037 -0.025 0.000 0.638 12 A CB -0.282 18.711 19.000 -0.013 0.000 0.812 12 A HN 0.165 nan 8.150 nan 0.000 0.446 13 I N -0.459 120.084 120.570 -0.045 0.000 2.333 13 I HA -0.156 4.038 4.170 0.040 0.000 0.246 13 I C 2.916 179.034 176.117 0.001 0.000 1.106 13 I CA 0.855 62.123 61.300 -0.052 0.000 1.411 13 I CB -0.300 37.603 38.000 -0.161 0.000 1.082 13 I HN 0.303 nan 8.210 nan 0.000 0.420 14 A N 0.949 123.763 122.820 -0.011 0.000 1.908 14 A HA -0.189 4.155 4.320 0.040 0.000 0.218 14 A C 2.533 180.148 177.584 0.051 0.000 1.181 14 A CA 2.035 54.081 52.037 0.016 0.000 0.627 14 A CB -0.865 18.116 19.000 -0.033 0.000 0.818 14 A HN 0.422 nan 8.150 nan 0.000 0.445 15 A N -0.405 122.437 122.820 0.036 0.000 1.873 15 A HA -0.167 4.177 4.320 0.040 0.000 0.215 15 A C 2.054 179.728 177.584 0.150 0.000 1.186 15 A CA 1.750 53.824 52.037 0.061 0.000 0.616 15 A CB -0.579 18.435 19.000 0.024 0.000 0.823 15 A HN 0.677 nan 8.150 nan 0.000 0.442 16 E N -0.204 120.067 120.200 0.118 0.000 2.153 16 E HA -0.131 4.243 4.350 0.040 0.000 0.194 16 E C 1.556 178.232 176.600 0.127 0.000 0.988 16 E CA 0.977 57.459 56.400 0.138 0.000 0.811 16 E CB -0.151 29.597 29.700 0.081 0.000 0.746 16 E HN 0.618 nan 8.360 nan 0.000 0.466 17 L N -0.727 120.557 121.223 0.102 0.000 2.567 17 L HA 0.119 4.483 4.340 0.040 0.000 0.225 17 L C 0.192 177.127 176.870 0.108 0.000 1.119 17 L CA 0.403 55.258 54.840 0.026 0.000 0.871 17 L CB -0.201 41.896 42.059 0.063 0.000 1.036 17 L HN 0.340 nan 8.230 nan 0.000 0.459 18 H N -2.187 116.897 119.070 0.023 0.000 3.025 18 H HA -0.098 4.482 4.556 0.040 0.000 0.255 18 H C -0.062 175.277 175.328 0.018 0.000 1.246 18 H CA -0.424 55.632 56.048 0.014 0.000 1.107 18 H CB -1.554 28.212 29.762 0.007 0.000 1.259 18 H HN 0.046 nan 8.280 nan 0.000 0.351 19 V N 2.143 122.134 119.914 0.128 0.000 2.389 19 V HA 0.106 4.250 4.120 0.040 0.000 0.264 19 V C 0.857 176.980 176.094 0.049 0.000 1.049 19 V CA 0.507 62.854 62.300 0.078 0.000 0.932 19 V CB 1.448 33.307 31.823 0.060 0.000 1.011 19 V HN 0.402 nan 8.190 nan 0.000 0.475 20 S N 6.755 122.487 115.700 0.053 0.000 2.564 20 S HA 0.294 4.788 4.470 0.040 0.000 0.278 20 S C -1.247 173.380 174.600 0.045 0.000 1.333 20 S CA -0.963 57.262 58.200 0.042 0.000 1.048 20 S CB 1.238 64.469 63.200 0.053 0.000 0.900 20 S HN 0.602 nan 8.310 nan 0.000 0.505 21 P HA 0.099 nan 4.420 nan 0.000 0.229 21 P C 0.330 177.656 177.300 0.043 0.000 1.160 21 P CA 0.602 63.715 63.100 0.020 0.000 0.777 21 P CB -0.015 31.686 31.700 0.002 0.000 0.814 22 T N -3.484 111.107 114.554 0.061 0.000 2.940 22 T HA 0.654 5.028 4.350 0.040 0.000 0.288 22 T C -1.204 173.602 174.700 0.177 0.000 1.045 22 T CA -0.898 61.257 62.100 0.091 0.000 1.018 22 T CB 1.641 70.538 68.868 0.048 0.000 1.151 22 T HN -0.118 nan 8.240 nan 0.000 0.529 23 F N 0.827 120.771 119.950 -0.010 0.000 2.623 23 F HA 0.478 5.029 4.527 0.040 0.000 0.323 23 F C -1.967 173.827 175.800 -0.009 0.000 1.158 23 F CA -0.755 57.239 58.000 -0.010 0.000 1.030 23 F CB 1.686 40.679 39.000 -0.011 0.000 1.280 23 F HN 0.806 nan 8.300 nan 0.000 0.474 24 D N 4.807 124.766 120.400 -0.735 0.000 2.593 24 D HA 0.487 5.151 4.640 0.040 0.000 0.251 24 D C 0.368 176.092 176.300 -0.960 0.000 1.140 24 D CA 0.132 53.723 54.000 -0.682 0.000 0.855 24 D CB 2.461 43.079 40.800 -0.303 0.000 1.267 24 D HN 0.770 nan 8.370 nan 0.000 0.532 25 A N 4.851 127.161 122.820 -0.849 0.000 1.858 25 A HA -0.187 4.157 4.320 0.040 0.000 0.216 25 A C 2.083 179.522 177.584 -0.241 0.000 1.190 25 A CA 1.229 52.969 52.037 -0.494 0.000 0.617 25 A CB -0.250 18.702 19.000 -0.080 0.000 0.827 25 A HN 0.712 nan 8.150 nan 0.000 0.443 26 R N -0.562 119.836 120.500 -0.170 0.000 2.113 26 R HA -0.230 4.134 4.340 0.040 0.000 0.244 26 R C 2.087 178.324 176.300 -0.105 0.000 1.142 26 R CA 1.959 58.000 56.100 -0.099 0.000 0.953 26 R CB -0.429 29.825 30.300 -0.077 0.000 0.860 26 R HN 0.728 nan 8.270 nan 0.000 0.438 27 D N 0.093 120.401 120.400 -0.155 0.000 2.117 27 D HA -0.184 4.480 4.640 0.040 0.000 0.197 27 D C 1.706 177.946 176.300 -0.101 0.000 0.987 27 D CA 1.420 55.346 54.000 -0.123 0.000 0.829 27 D CB 0.015 40.728 40.800 -0.144 0.000 0.961 27 D HN 0.096 nan 8.370 nan 0.000 0.460 28 E N -0.205 119.906 120.200 -0.149 0.000 2.047 28 E HA 0.010 4.384 4.350 0.040 0.000 0.191 28 E C 2.031 178.633 176.600 0.002 0.000 0.987 28 E CA 1.314 57.681 56.400 -0.054 0.000 0.799 28 E CB -0.561 29.132 29.700 -0.012 0.000 0.752 28 E HN 0.336 nan 8.360 nan 0.000 0.449 29 A N 0.753 123.569 122.820 -0.006 0.000 1.892 29 A HA -0.301 4.043 4.320 0.040 0.000 0.218 29 A C 2.186 179.779 177.584 0.014 0.000 1.188 29 A CA 2.194 54.242 52.037 0.018 0.000 0.631 29 A CB -0.809 18.200 19.000 0.014 0.000 0.822 29 A HN 0.329 nan 8.150 nan 0.000 0.447 30 E N -0.105 120.094 120.200 -0.002 0.000 2.051 30 E HA -0.205 4.168 4.350 0.040 0.000 0.192 30 E C 2.168 178.780 176.600 0.020 0.000 0.991 30 E CA 1.737 58.139 56.400 0.003 0.000 0.799 30 E CB -0.307 29.387 29.700 -0.011 0.000 0.748 30 E HN 0.555 nan 8.360 nan 0.000 0.449 31 R N -0.343 120.169 120.500 0.020 0.000 2.081 31 R HA -0.053 4.311 4.340 0.040 0.000 0.235 31 R C 2.429 178.782 176.300 0.088 0.000 1.131 31 R CA 1.842 57.967 56.100 0.041 0.000 0.960 31 R CB -0.052 30.261 30.300 0.022 0.000 0.856 31 R HN 0.125 nan 8.270 nan 0.000 0.436 32 R N -0.342 120.211 120.500 0.089 0.000 2.119 32 R HA 0.028 4.392 4.340 0.040 0.000 0.222 32 R C 2.214 178.596 176.300 0.137 0.000 1.088 32 R CA 0.954 57.141 56.100 0.146 0.000 0.984 32 R CB -0.145 30.227 30.300 0.119 0.000 0.884 32 R HN 0.236 nan 8.270 nan 0.000 0.447 33 I N 0.190 120.800 120.570 0.068 0.000 2.286 33 I HA -0.189 4.004 4.170 0.040 0.000 0.248 33 I C 2.433 178.572 176.117 0.036 0.000 1.115 33 I CA 1.549 62.865 61.300 0.028 0.000 1.392 33 I CB -0.445 37.557 38.000 0.004 0.000 1.065 33 I HN 0.310 nan 8.210 nan 0.000 0.418 34 G N 0.394 109.232 108.800 0.064 0.000 2.394 34 G HA2 -0.281 3.703 3.960 0.040 0.000 0.215 34 G HA3 -0.281 3.703 3.960 0.040 0.000 0.215 34 G C 1.543 176.510 174.900 0.112 0.000 1.165 34 G CA 0.332 45.471 45.100 0.065 0.000 0.784 34 G HN 0.318 nan 8.290 nan 0.000 0.535 35 F N 1.887 121.852 119.950 0.025 0.000 2.043 35 F HA -0.188 4.363 4.527 0.039 0.000 0.297 35 F C 2.657 178.500 175.800 0.071 0.000 1.121 35 F CA 1.851 59.882 58.000 0.052 0.000 1.199 35 F CB -0.771 38.260 39.000 0.052 0.000 0.968 35 F HN 0.009 nan 8.300 nan 0.000 0.478 36 V N 0.964 120.722 119.914 -0.260 0.000 2.282 36 V HA -0.363 3.781 4.120 0.040 0.000 0.249 36 V C 2.810 178.801 176.094 -0.173 0.000 1.057 36 V CA 2.096 64.193 62.300 -0.338 0.000 1.032 36 V CB -1.835 29.880 31.823 -0.180 0.000 0.645 36 V HN 0.592 nan 8.190 nan 0.000 0.447 37 A N -0.036 122.733 122.820 -0.085 0.000 1.851 37 A HA -0.277 4.067 4.320 0.040 0.000 0.216 37 A C 2.032 179.568 177.584 -0.080 0.000 1.195 37 A CA 2.115 54.119 52.037 -0.055 0.000 0.622 37 A CB -0.814 18.166 19.000 -0.032 0.000 0.831 37 A HN 0.544 nan 8.150 nan 0.000 0.444 38 D N -1.563 118.799 120.400 -0.063 0.000 2.116 38 D HA -0.213 4.451 4.640 0.040 0.000 0.193 38 D C 1.703 177.954 176.300 -0.081 0.000 0.998 38 D CA 1.801 55.759 54.000 -0.069 0.000 0.836 38 D CB -0.595 40.203 40.800 -0.003 0.000 0.951 38 D HN 0.644 nan 8.370 nan 0.000 0.449 39 Y N 1.202 121.367 120.300 -0.225 0.000 2.081 39 Y HA -0.234 4.341 4.550 0.041 0.000 0.280 39 Y C 2.396 178.209 175.900 -0.145 0.000 1.163 39 Y CA 1.459 59.425 58.100 -0.223 0.000 1.135 39 Y CB -0.239 37.968 38.460 -0.421 0.000 0.970 39 Y HN -0.070 nan 8.280 nan 0.000 0.498 40 L N -0.462 120.860 121.223 0.165 0.000 2.141 40 L HA -0.199 4.165 4.340 0.040 0.000 0.209 40 L C 2.697 179.577 176.870 0.016 0.000 1.094 40 L CA 1.187 56.121 54.840 0.157 0.000 0.763 40 L CB -0.552 41.600 42.059 0.155 0.000 0.908 40 L HN 0.164 nan 8.230 nan 0.000 0.437 41 R N -0.254 120.117 120.500 -0.214 0.000 2.062 41 R HA -0.101 4.262 4.340 0.040 0.000 0.229 41 R C 2.271 178.407 176.300 -0.273 0.000 1.128 41 R CA 1.782 57.557 56.100 -0.542 0.000 0.960 41 R CB -0.300 29.649 30.300 -0.584 0.000 0.855 41 R HN 0.222 nan 8.270 nan 0.000 0.432 42 T N 0.240 114.671 114.554 -0.205 0.000 2.881 42 T HA -0.089 4.285 4.350 0.040 0.000 0.270 42 T C 1.293 175.910 174.700 -0.138 0.000 1.068 42 T CA 1.357 63.357 62.100 -0.165 0.000 1.131 42 T CB -0.002 68.753 68.868 -0.189 0.000 0.871 42 T HN 0.346 nan 8.240 nan 0.000 0.479 43 A N -0.036 122.705 122.820 -0.132 0.000 2.348 43 A HA 0.578 4.922 4.320 0.040 0.000 0.224 43 A C 1.636 179.230 177.584 0.016 0.000 1.227 43 A CA 0.518 52.503 52.037 -0.086 0.000 0.885 43 A CB -0.331 18.589 19.000 -0.133 0.000 0.933 43 A HN 0.581 nan 8.150 nan 0.000 0.506 44 G N -0.164 108.673 108.800 0.062 0.000 2.249 44 G HA2 -0.228 3.756 3.960 0.040 0.000 0.273 44 G HA3 -0.228 3.756 3.960 0.040 0.000 0.273 44 G C 0.030 175.036 174.900 0.176 0.000 1.036 44 G CA 0.586 45.778 45.100 0.154 0.000 0.824 44 G HN 0.466 nan 8.290 nan 0.000 0.504 45 L N -1.804 119.543 121.223 0.207 0.000 2.421 45 L HA 0.683 5.047 4.340 0.040 0.000 0.263 45 L C 1.566 178.541 176.870 0.175 0.000 1.122 45 L CA -0.966 53.977 54.840 0.170 0.000 0.804 45 L CB 1.233 43.396 42.059 0.172 0.000 1.150 45 L HN 0.041 nan 8.230 nan 0.000 0.457 46 R N 0.566 121.115 120.500 0.082 0.000 2.446 46 R HA 0.481 4.845 4.340 0.040 0.000 0.254 46 R C -0.643 175.676 176.300 0.032 0.000 0.918 46 R CA 0.092 56.199 56.100 0.012 0.000 1.069 46 R CB 1.029 31.308 30.300 -0.034 0.000 1.194 46 R HN 0.707 nan 8.270 nan 0.000 0.534 47 A N -0.858 121.998 122.820 0.061 0.000 2.610 47 A HA 0.627 4.971 4.320 0.040 0.000 0.291 47 A C -1.126 176.502 177.584 0.073 0.000 1.086 47 A CA -0.690 51.382 52.037 0.058 0.000 0.677 47 A CB 0.616 19.628 19.000 0.020 0.000 1.278 47 A HN 0.245 nan 8.150 nan 0.000 0.414 48 C N -0.495 118.866 119.300 0.102 0.000 2.971 48 C HA 0.975 5.459 4.460 0.040 0.000 0.310 48 C C -0.755 174.311 174.990 0.127 0.000 1.285 48 C CA -0.869 58.213 59.018 0.107 0.000 1.593 48 C CB 0.800 28.604 27.740 0.106 0.000 2.076 48 C HN 1.000 nan 8.230 nan 0.000 0.472 49 V N 1.453 121.413 119.914 0.077 0.000 2.733 49 V HA 0.792 4.936 4.120 0.040 0.000 0.306 49 V C -1.037 175.079 176.094 0.037 0.000 1.084 49 V CA -0.224 62.065 62.300 -0.018 0.000 0.905 49 V CB 1.469 33.233 31.823 -0.098 0.000 1.010 49 V HN 0.957 nan 8.190 nan 0.000 0.424 50 L N 3.426 124.683 121.223 0.056 0.000 2.493 50 L HA 0.878 5.242 4.340 0.040 0.000 0.265 50 L C 0.290 177.176 176.870 0.027 0.000 0.954 50 L CA 0.091 54.987 54.840 0.093 0.000 0.844 50 L CB 2.039 44.258 42.059 0.266 0.000 1.302 50 L HN 0.787 nan 8.230 nan 0.000 0.405 51 G N 5.536 114.338 108.800 0.004 0.000 2.343 51 G HA2 0.433 4.417 3.960 0.040 0.000 0.254 51 G HA3 0.433 4.417 3.960 0.040 0.000 0.254 51 G C -0.362 174.563 174.900 0.042 0.000 1.277 51 G CA -0.326 44.778 45.100 0.006 0.000 0.909 51 G HN 0.457 nan 8.290 nan 0.000 0.502 52 I N 3.426 124.022 120.570 0.043 0.000 2.306 52 I HA 0.113 4.307 4.170 0.040 0.000 0.288 52 I C 1.260 177.408 176.117 0.052 0.000 1.036 52 I CA -0.399 60.941 61.300 0.067 0.000 1.221 52 I CB 1.000 39.046 38.000 0.078 0.000 1.385 52 I HN 0.592 nan 8.210 nan 0.000 0.472 53 S N 3.100 118.832 115.700 0.053 0.000 2.535 53 S HA 0.209 4.703 4.470 0.040 0.000 0.214 53 S C 1.409 176.036 174.600 0.046 0.000 0.980 53 S CA 0.368 58.594 58.200 0.044 0.000 0.907 53 S CB 0.590 63.814 63.200 0.040 0.000 0.790 53 S HN 0.946 nan 8.310 nan 0.000 0.510 54 G N 0.591 109.425 108.800 0.057 0.000 2.213 54 G HA2 -0.113 3.871 3.960 0.040 0.000 0.236 54 G HA3 -0.113 3.871 3.960 0.040 0.000 0.236 54 G C 0.439 175.367 174.900 0.046 0.000 0.991 54 G CA -0.233 44.898 45.100 0.052 0.000 0.629 54 G HN 1.086 nan 8.290 nan 0.000 0.517 55 G N -0.325 108.503 108.800 0.046 0.000 2.503 55 G HA2 0.529 4.513 3.960 0.040 0.000 0.257 55 G HA3 0.529 4.513 3.960 0.040 0.000 0.257 55 G C 1.056 175.981 174.900 0.041 0.000 1.214 55 G CA 0.165 45.287 45.100 0.037 0.000 0.839 55 G HN 0.663 nan 8.290 nan 0.000 0.559 56 I N 0.453 121.033 120.570 0.017 0.000 2.361 56 I HA -0.101 4.093 4.170 0.040 0.000 0.251 56 I C 1.877 178.015 176.117 0.035 0.000 1.133 56 I CA 1.337 62.643 61.300 0.009 0.000 1.413 56 I CB -0.093 37.883 38.000 -0.039 0.000 1.073 56 I HN 0.467 nan 8.210 nan 0.000 0.424 57 D N -0.140 120.285 120.400 0.043 0.000 2.097 57 D HA -0.155 4.509 4.640 0.040 0.000 0.197 57 D C 2.483 178.834 176.300 0.084 0.000 0.984 57 D CA 1.848 55.895 54.000 0.077 0.000 0.826 57 D CB -0.474 40.400 40.800 0.124 0.000 0.973 57 D HN 0.504 nan 8.370 nan 0.000 0.460 58 S N -0.345 115.403 115.700 0.079 0.000 2.428 58 S HA -0.040 4.454 4.470 0.040 0.000 0.230 58 S C 2.089 176.752 174.600 0.106 0.000 1.014 58 S CA 0.884 59.135 58.200 0.084 0.000 0.957 58 S CB -0.162 63.084 63.200 0.077 0.000 0.784 58 S HN -0.008 nan 8.310 nan 0.000 0.499 59 S N 1.845 117.624 115.700 0.131 0.000 2.359 59 S HA -0.091 4.403 4.470 0.040 0.000 0.224 59 S C 2.062 176.801 174.600 0.233 0.000 1.035 59 S CA 1.862 60.192 58.200 0.217 0.000 1.018 59 S CB -0.914 62.444 63.200 0.262 0.000 0.876 59 S HN 0.749 nan 8.310 nan 0.000 0.448 60 T N 2.312 116.974 114.554 0.180 0.000 2.701 60 T HA -0.000 4.374 4.350 0.040 0.000 0.263 60 T C 2.181 176.919 174.700 0.062 0.000 1.040 60 T CA 1.210 63.401 62.100 0.153 0.000 1.147 60 T CB -0.604 68.323 68.868 0.098 0.000 0.865 60 T HN 0.442 nan 8.240 nan 0.000 0.426 61 A N 1.434 124.281 122.820 0.045 0.000 1.908 61 A HA 0.033 4.377 4.320 0.040 0.000 0.218 61 A C 2.597 180.120 177.584 -0.102 0.000 1.181 61 A CA 2.016 54.052 52.037 -0.000 0.000 0.627 61 A CB -1.380 17.637 19.000 0.029 0.000 0.818 61 A HN 0.527 nan 8.150 nan 0.000 0.445 62 G N -0.885 107.857 108.800 -0.096 0.000 2.403 62 G HA2 -0.181 3.803 3.960 0.040 0.000 0.216 62 G HA3 -0.181 3.803 3.960 0.040 0.000 0.216 62 G C 1.688 176.296 174.900 -0.486 0.000 1.154 62 G CA 1.120 46.051 45.100 -0.282 0.000 0.784 62 G HN 0.514 nan 8.290 nan 0.000 0.538 63 R N 0.464 120.786 120.500 -0.296 0.000 2.075 63 R HA 0.143 4.507 4.340 0.040 0.000 0.232 63 R C 2.516 178.647 176.300 -0.282 0.000 1.126 63 R CA 0.970 56.849 56.100 -0.369 0.000 0.963 63 R CB -0.835 29.181 30.300 -0.473 0.000 0.858 63 R HN 0.384 nan 8.270 nan 0.000 0.435 64 L N -0.154 120.956 121.223 -0.189 0.000 2.042 64 L HA -0.174 4.190 4.340 0.040 0.000 0.210 64 L C 2.480 179.220 176.870 -0.217 0.000 1.076 64 L CA 1.628 56.386 54.840 -0.138 0.000 0.749 64 L CB -0.690 41.333 42.059 -0.060 0.000 0.893 64 L HN 0.333 nan 8.230 nan 0.000 0.432 65 A N -0.685 121.914 122.820 -0.368 0.000 1.898 65 A HA -0.257 4.087 4.320 0.040 0.000 0.216 65 A C 2.199 179.491 177.584 -0.486 0.000 1.181 65 A CA 1.666 53.423 52.037 -0.466 0.000 0.620 65 A CB -0.484 18.114 19.000 -0.669 0.000 0.819 65 A HN 0.396 nan 8.150 nan 0.000 0.442 66 Q N 0.157 119.578 119.800 -0.632 0.000 2.061 66 Q HA -0.109 4.255 4.340 0.040 0.000 0.204 66 Q C 1.830 177.743 176.000 -0.146 0.000 0.984 66 Q CA 1.928 57.558 55.803 -0.288 0.000 0.846 66 Q CB -0.592 28.022 28.738 -0.207 0.000 0.902 66 Q HN 0.632 nan 8.270 nan 0.000 0.421 67 L N -0.261 120.867 121.223 -0.160 0.000 2.083 67 L HA -0.158 4.206 4.340 0.040 0.000 0.209 67 L C 2.377 179.210 176.870 -0.062 0.000 1.083 67 L CA 1.011 55.797 54.840 -0.091 0.000 0.752 67 L CB -0.719 41.291 42.059 -0.082 0.000 0.899 67 L HN 0.325 nan 8.230 nan 0.000 0.433 68 A N 0.082 122.853 122.820 -0.081 0.000 1.883 68 A HA -0.192 4.152 4.320 0.040 0.000 0.217 68 A C 2.299 179.875 177.584 -0.013 0.000 1.186 68 A CA 2.119 54.126 52.037 -0.050 0.000 0.624 68 A CB -0.972 17.984 19.000 -0.073 0.000 0.822 68 A HN 0.335 nan 8.150 nan 0.000 0.444 69 V N -2.418 117.492 119.914 -0.007 0.000 2.667 69 V HA -0.137 4.007 4.120 0.040 0.000 0.252 69 V C 1.792 177.912 176.094 0.042 0.000 1.065 69 V CA 2.115 64.442 62.300 0.046 0.000 1.083 69 V CB -0.854 31.016 31.823 0.078 0.000 0.692 69 V HN 0.587 nan 8.190 nan 0.000 0.468 70 E N 0.623 120.833 120.200 0.016 0.000 2.107 70 E HA -0.142 4.232 4.350 0.040 0.000 0.191 70 E C 2.390 179.001 176.600 0.019 0.000 0.982 70 E CA 1.097 57.505 56.400 0.015 0.000 0.809 70 E CB -0.177 29.522 29.700 -0.002 0.000 0.756 70 E HN 0.591 nan 8.360 nan 0.000 0.459 71 R N 0.792 121.300 120.500 0.013 0.000 2.115 71 R HA -0.088 4.276 4.340 0.040 0.000 0.230 71 R C 2.194 178.515 176.300 0.034 0.000 1.111 71 R CA 0.702 56.812 56.100 0.015 0.000 0.976 71 R CB -0.009 30.294 30.300 0.004 0.000 0.870 71 R HN 0.152 nan 8.270 nan 0.000 0.445 72 L N 0.010 121.267 121.223 0.058 0.000 2.044 72 L HA -0.087 4.277 4.340 0.040 0.000 0.205 72 L C 2.573 179.518 176.870 0.125 0.000 1.075 72 L CA 1.218 56.126 54.840 0.113 0.000 0.747 72 L CB -0.288 41.894 42.059 0.206 0.000 0.903 72 L HN 0.148 nan 8.230 nan 0.000 0.435 73 R N -0.102 120.450 120.500 0.087 0.000 2.152 73 R HA -0.109 4.255 4.340 0.040 0.000 0.232 73 R C 2.254 178.581 176.300 0.046 0.000 1.117 73 R CA 1.151 57.286 56.100 0.058 0.000 0.981 73 R CB -0.411 29.909 30.300 0.033 0.000 0.870 73 R HN 0.336 nan 8.270 nan 0.000 0.451 74 A N 0.527 123.372 122.820 0.041 0.000 2.015 74 A HA -0.068 4.276 4.320 0.040 0.000 0.219 74 A C 2.066 179.672 177.584 0.036 0.000 1.163 74 A CA 1.203 53.258 52.037 0.030 0.000 0.646 74 A CB -0.096 18.916 19.000 0.021 0.000 0.806 74 A HN 0.166 nan 8.150 nan 0.000 0.448 75 S N -1.721 114.011 115.700 0.053 0.000 2.461 75 S HA 0.282 4.776 4.470 0.040 0.000 0.228 75 S C 1.571 176.214 174.600 0.073 0.000 1.005 75 S CA 1.040 59.275 58.200 0.058 0.000 0.942 75 S CB 0.013 63.253 63.200 0.067 0.000 0.776 75 S HN 1.577 nan 8.310 nan 0.000 0.514 76 G N 0.111 108.959 108.800 0.079 0.000 2.179 76 G HA2 -0.270 3.714 3.960 0.040 0.000 0.220 76 G HA3 -0.270 3.714 3.960 0.040 0.000 0.220 76 G C -0.102 174.858 174.900 0.101 0.000 0.990 76 G CA -0.113 45.029 45.100 0.069 0.000 0.646 76 G HN 0.514 nan 8.290 nan 0.000 0.517 77 Y N 2.057 122.358 120.300 0.002 0.000 2.327 77 Y HA 0.574 5.148 4.550 0.039 0.000 0.336 77 Y C 0.129 176.032 175.900 0.005 0.000 1.035 77 Y CA -0.920 57.182 58.100 0.003 0.000 1.165 77 Y CB 1.192 39.653 38.460 0.003 0.000 1.181 77 Y HN 0.163 nan 8.280 nan 0.000 0.494 78 D N 4.269 124.392 120.400 -0.462 0.000 2.256 78 D HA 0.651 5.315 4.640 0.040 0.000 0.250 78 D C -1.369 174.737 176.300 -0.322 0.000 1.093 78 D CA 0.066 53.893 54.000 -0.289 0.000 0.882 78 D CB 0.914 41.585 40.800 -0.215 0.000 1.185 78 D HN 0.782 nan 8.370 nan 0.000 0.437 79 A N 3.182 125.947 122.820 -0.093 0.000 2.594 79 A HA 0.687 5.031 4.320 0.040 0.000 0.296 79 A C -1.234 176.369 177.584 0.031 0.000 1.056 79 A CA -0.941 51.095 52.037 -0.001 0.000 0.693 79 A CB 1.471 20.547 19.000 0.126 0.000 1.278 79 A HN 0.437 nan 8.150 nan 0.000 0.408 80 R N 0.196 120.724 120.500 0.045 0.000 2.795 80 R HA 0.623 4.987 4.340 0.040 0.000 0.275 80 R C -1.831 174.544 176.300 0.125 0.000 0.981 80 R CA -0.544 55.591 56.100 0.059 0.000 0.917 80 R CB 1.884 32.190 30.300 0.010 0.000 1.202 80 R HN 0.756 nan 8.270 nan 0.000 0.469 81 F N 1.596 121.531 119.950 -0.025 0.000 2.444 81 F HA 0.429 4.979 4.527 0.039 0.000 0.342 81 F C -0.819 174.960 175.800 -0.035 0.000 1.121 81 F CA -0.941 57.039 58.000 -0.033 0.000 0.997 81 F CB 1.306 40.282 39.000 -0.039 0.000 1.130 81 F HN 0.093 nan 8.300 nan 0.000 0.454 82 V N 6.868 126.366 119.914 -0.693 0.000 2.311 82 V HA 0.639 4.783 4.120 0.040 0.000 0.275 82 V C 0.287 175.817 176.094 -0.942 0.000 1.022 82 V CA -0.675 61.236 62.300 -0.649 0.000 0.830 82 V CB 0.512 32.155 31.823 -0.299 0.000 1.012 82 V HN 1.013 nan 8.190 nan 0.000 0.452 83 A N 7.035 129.313 122.820 -0.902 0.000 2.327 83 A HA 0.844 5.188 4.320 0.040 0.000 0.283 83 A C -0.179 177.251 177.584 -0.257 0.000 1.127 83 A CA -0.339 51.370 52.037 -0.547 0.000 0.810 83 A CB 0.466 19.288 19.000 -0.297 0.000 1.066 83 A HN 0.806 nan 8.150 nan 0.000 0.492 84 M N 2.504 122.015 119.600 -0.148 0.000 2.253 84 M HA 0.355 4.859 4.480 0.040 0.000 0.314 84 M C -0.207 176.069 176.300 -0.041 0.000 1.019 84 M CA -0.150 55.096 55.300 -0.090 0.000 0.932 84 M CB 2.105 34.655 32.600 -0.084 0.000 1.606 84 M HN 0.710 nan 8.290 nan 0.000 0.430 85 R N 2.973 123.454 120.500 -0.031 0.000 2.308 85 R HA 0.566 4.930 4.340 0.040 0.000 0.305 85 R C -0.733 175.563 176.300 -0.006 0.000 1.053 85 R CA -0.216 55.879 56.100 -0.009 0.000 0.957 85 R CB 0.909 31.206 30.300 -0.006 0.000 1.022 85 R HN 0.682 nan 8.270 nan 0.000 0.461 86 L N 5.377 126.604 121.223 0.008 0.000 2.678 86 L HA 0.305 4.669 4.340 0.040 0.000 0.250 86 L C -2.140 174.751 176.870 0.036 0.000 1.455 86 L CA -1.767 53.082 54.840 0.016 0.000 0.823 86 L CB 1.146 43.214 42.059 0.015 0.000 1.107 86 L HN 0.364 nan 8.230 nan 0.000 0.514 87 P HA -0.091 nan 4.420 nan 0.000 0.270 87 P C -1.034 176.315 177.300 0.082 0.000 1.223 87 P CA 0.021 63.152 63.100 0.051 0.000 0.785 87 P CB 0.747 32.460 31.700 0.021 0.000 0.923 88 Y N 1.929 122.227 120.300 -0.005 0.000 2.751 88 Y HA 0.444 4.992 4.550 -0.003 0.000 0.333 88 Y C 0.972 176.869 175.900 -0.005 0.000 1.122 88 Y CA 0.929 59.026 58.100 -0.006 0.000 1.367 88 Y CB -0.471 37.985 38.460 -0.007 0.000 1.242 88 Y HN 0.902 nan 8.280 nan 0.000 0.505 89 G N 2.950 111.590 108.800 -0.266 0.000 2.645 89 G HA2 -0.103 3.881 3.960 0.040 0.000 0.239 89 G HA3 -0.103 3.881 3.960 0.040 0.000 0.239 89 G C -0.593 174.260 174.900 -0.079 0.000 1.331 89 G CA -0.481 44.490 45.100 -0.215 0.000 0.890 89 G HN 1.330 nan 8.290 nan 0.000 0.572 90 A N 0.296 123.080 122.820 -0.060 0.000 2.316 90 A HA 0.636 4.980 4.320 0.040 0.000 0.311 90 A C 0.689 178.272 177.584 -0.001 0.000 1.339 90 A CA 0.444 52.467 52.037 -0.023 0.000 0.960 90 A CB 0.046 19.032 19.000 -0.024 0.000 1.152 90 A HN 0.721 nan 8.150 nan 0.000 0.547 95 A N 0.696 123.527 122.820 0.019 0.000 2.178 95 A HA 0.052 4.396 4.320 0.040 0.000 0.211 95 A C 1.572 179.171 177.584 0.024 0.000 1.157 95 A CA 0.956 53.005 52.037 0.020 0.000 0.780 95 A CB -0.053 18.957 19.000 0.016 0.000 0.828 95 A HN 0.141 nan 8.150 nan 0.000 0.476 96 D N 0.180 120.595 120.400 0.025 0.000 2.194 96 D HA 0.037 4.701 4.640 0.040 0.000 0.204 96 D C 2.058 178.381 176.300 0.039 0.000 0.964 96 D CA 1.289 55.306 54.000 0.028 0.000 0.846 96 D CB 0.019 40.834 40.800 0.025 0.000 0.962 96 D HN 0.421 nan 8.370 nan 0.000 0.490 97 A N 0.411 123.254 122.820 0.038 0.000 2.021 97 A HA -0.010 4.334 4.320 0.040 0.000 0.216 97 A C 2.110 179.724 177.584 0.049 0.000 1.163 97 A CA 0.385 52.449 52.037 0.046 0.000 0.676 97 A CB -0.080 18.943 19.000 0.038 0.000 0.818 97 A HN 0.034 nan 8.150 nan 0.000 0.453 98 R N -0.887 119.637 120.500 0.040 0.000 2.148 98 R HA -0.008 4.355 4.340 0.040 0.000 0.223 98 R C 2.324 178.655 176.300 0.053 0.000 1.088 98 R CA 1.239 57.363 56.100 0.040 0.000 0.985 98 R CB -0.144 30.174 30.300 0.029 0.000 0.880 98 R HN 0.464 nan 8.270 nan 0.000 0.451 99 R N 0.361 120.893 120.500 0.054 0.000 2.090 99 R HA -0.016 4.348 4.340 0.040 0.000 0.228 99 R C 2.105 178.468 176.300 0.105 0.000 1.110 99 R CA 1.277 57.415 56.100 0.063 0.000 0.973 99 R CB -0.088 30.236 30.300 0.041 0.000 0.869 99 R HN 0.168 nan 8.270 nan 0.000 0.440 100 A N 0.427 123.312 122.820 0.109 0.000 1.898 100 A HA -0.119 4.225 4.320 0.040 0.000 0.216 100 A C 1.885 179.579 177.584 0.184 0.000 1.181 100 A CA 0.979 53.119 52.037 0.171 0.000 0.620 100 A CB -0.427 18.655 19.000 0.138 0.000 0.819 100 A HN 0.222 nan 8.150 nan 0.000 0.442 101 L N -0.239 121.054 121.223 0.116 0.000 2.042 101 L HA -0.151 4.213 4.340 0.040 0.000 0.210 101 L C 2.941 179.862 176.870 0.085 0.000 1.076 101 L CA 1.971 56.862 54.840 0.086 0.000 0.749 101 L CB -0.905 41.186 42.059 0.054 0.000 0.893 101 L HN 0.395 nan 8.230 nan 0.000 0.432 102 A N -1.711 121.168 122.820 0.099 0.000 2.070 102 A HA -0.237 4.107 4.320 0.040 0.000 0.220 102 A C 2.181 179.854 177.584 0.148 0.000 1.159 102 A CA 1.502 53.597 52.037 0.097 0.000 0.656 102 A CB -0.811 18.240 19.000 0.086 0.000 0.800 102 A HN 0.442 nan 8.150 nan 0.000 0.453 103 F N -0.147 119.820 119.950 0.028 0.000 2.262 103 F HA 0.035 4.585 4.527 0.038 0.000 0.292 103 F C 2.015 177.835 175.800 0.032 0.000 1.081 103 F CA 1.257 59.272 58.000 0.025 0.000 1.355 103 F CB -0.301 38.711 39.000 0.020 0.000 1.069 103 F HN -0.018 nan 8.300 nan 0.000 0.506 104 V N 0.812 120.575 119.914 -0.251 0.000 2.427 104 V HA -0.158 3.986 4.120 0.040 0.000 0.248 104 V C 1.041 177.025 176.094 -0.183 0.000 1.051 104 V CA 1.566 63.661 62.300 -0.342 0.000 1.048 104 V CB -0.774 31.026 31.823 -0.039 0.000 0.666 104 V HN 0.391 nan 8.190 nan 0.000 0.456 105 R N -0.541 119.922 120.500 -0.062 0.000 3.264 105 R HA -0.171 4.193 4.340 0.040 0.000 0.251 105 R C 0.298 176.619 176.300 0.035 0.000 0.971 105 R CA 0.236 56.327 56.100 -0.016 0.000 0.658 105 R CB -1.687 28.589 30.300 -0.040 0.000 1.095 105 R HN 0.557 nan 8.270 nan 0.000 0.443 106 A N 0.395 123.271 122.820 0.094 0.000 2.386 106 A HA 0.131 4.475 4.320 0.040 0.000 0.248 106 A C 1.210 178.834 177.584 0.067 0.000 1.082 106 A CA -0.186 51.960 52.037 0.183 0.000 0.789 106 A CB 0.374 19.432 19.000 0.097 0.000 1.025 106 A HN 0.336 nan 8.150 nan 0.000 0.490 107 D N 0.457 120.907 120.400 0.083 0.000 2.133 107 D HA -0.096 4.568 4.640 0.040 0.000 0.195 107 D C 0.336 176.615 176.300 -0.035 0.000 0.997 107 D CA 1.737 55.749 54.000 0.020 0.000 0.840 107 D CB 0.217 41.035 40.800 0.030 0.000 0.947 107 D HN 0.761 nan 8.370 nan 0.000 0.452 108 E N -1.477 118.664 120.200 -0.099 0.000 2.383 108 E HA 0.450 4.823 4.350 0.040 0.000 0.275 108 E C -1.114 175.385 176.600 -0.169 0.000 0.918 108 E CA -0.516 55.812 56.400 -0.120 0.000 0.764 108 E CB 2.537 32.161 29.700 -0.126 0.000 1.252 108 E HN -0.239 nan 8.360 nan 0.000 0.449 109 T N 2.040 116.523 114.554 -0.119 0.000 2.937 109 T HA 0.447 4.820 4.350 0.040 0.000 0.297 109 T C -0.724 173.923 174.700 -0.088 0.000 0.991 109 T CA -0.603 61.428 62.100 -0.114 0.000 0.990 109 T CB 0.439 69.265 68.868 -0.069 0.000 0.991 109 T HN 0.210 nan 8.240 nan 0.000 0.440 110 L N 2.287 123.453 121.223 -0.096 0.000 2.334 110 L HA 0.710 5.074 4.340 0.040 0.000 0.273 110 L C 0.195 177.033 176.870 -0.054 0.000 1.013 110 L CA -0.914 53.884 54.840 -0.069 0.000 0.816 110 L CB 1.875 43.891 42.059 -0.072 0.000 1.278 110 L HN 0.497 nan 8.230 nan 0.000 0.431 111 T N 1.765 116.296 114.554 -0.039 0.000 2.779 111 T HA 0.593 4.967 4.350 0.040 0.000 0.280 111 T C -0.508 174.177 174.700 -0.025 0.000 0.987 111 T CA -0.426 61.657 62.100 -0.028 0.000 0.966 111 T CB 1.784 70.639 68.868 -0.022 0.000 0.933 111 T HN 0.233 nan 8.240 nan 0.000 0.442 112 V N 3.192 123.093 119.914 -0.021 0.000 2.482 112 V HA 0.329 4.473 4.120 0.040 0.000 0.295 112 V C -0.568 175.520 176.094 -0.011 0.000 1.026 112 V CA -1.002 61.288 62.300 -0.017 0.000 0.856 112 V CB 1.913 33.727 31.823 -0.016 0.000 1.001 112 V HN 0.817 nan 8.190 nan 0.000 0.424 113 D N 3.428 123.817 120.400 -0.019 0.000 2.317 113 D HA 0.229 4.893 4.640 0.040 0.000 0.252 113 D C 0.832 177.119 176.300 -0.021 0.000 1.174 113 D CA -0.085 53.898 54.000 -0.029 0.000 0.866 113 D CB 1.999 42.767 40.800 -0.052 0.000 1.127 113 D HN 0.425 nan 8.370 nan 0.000 0.467 114 V N 2.184 122.101 119.914 0.004 0.000 3.647 114 V HA 0.134 4.278 4.120 0.040 0.000 0.279 114 V C 1.949 178.076 176.094 0.054 0.000 1.314 114 V CA 0.394 62.719 62.300 0.043 0.000 1.125 114 V CB -0.330 31.544 31.823 0.085 0.000 0.907 114 V HN 0.462 nan 8.190 nan 0.000 0.434 115 K N 1.654 122.005 120.400 -0.081 0.000 2.057 115 K HA -0.026 4.318 4.320 0.040 0.000 0.206 115 K C -0.309 176.237 176.600 -0.091 0.000 1.050 115 K CA 1.807 57.936 56.287 -0.264 0.000 0.935 115 K CB -1.053 30.953 32.500 -0.823 0.000 0.715 115 K HN 0.452 nan 8.250 nan 0.000 0.439 116 P HA -0.112 nan 4.420 nan 0.000 0.215 116 P C 1.000 178.300 177.300 0.001 0.000 1.157 116 P CA 1.907 64.983 63.100 -0.039 0.000 0.863 116 P CB -0.088 31.589 31.700 -0.038 0.000 0.787 117 A N 0.086 122.914 122.820 0.013 0.000 1.877 117 A HA -0.117 4.227 4.320 0.040 0.000 0.216 117 A C 2.354 179.966 177.584 0.047 0.000 1.186 117 A CA 2.246 54.300 52.037 0.028 0.000 0.620 117 A CB -1.631 17.386 19.000 0.028 0.000 0.822 117 A HN 0.188 nan 8.150 nan 0.000 0.443 118 A N -0.058 122.809 122.820 0.079 0.000 1.902 118 A HA -0.178 4.166 4.320 0.040 0.000 0.217 118 A C 1.763 179.409 177.584 0.103 0.000 1.181 118 A CA 1.992 54.093 52.037 0.106 0.000 0.623 118 A CB -0.595 18.521 19.000 0.193 0.000 0.818 118 A HN 0.450 nan 8.150 nan 0.000 0.443 119 D N -0.120 120.345 120.400 0.109 0.000 2.149 119 D HA 0.041 4.705 4.640 0.040 0.000 0.201 119 D C 2.180 178.513 176.300 0.056 0.000 0.972 119 D CA 1.356 55.408 54.000 0.087 0.000 0.835 119 D CB -0.379 40.460 40.800 0.065 0.000 0.966 119 D HN 0.411 nan 8.370 nan 0.000 0.476 120 A N 0.506 123.351 122.820 0.041 0.000 1.972 120 A HA -0.155 4.189 4.320 0.040 0.000 0.219 120 A C 2.088 179.693 177.584 0.036 0.000 1.169 120 A CA 1.531 53.587 52.037 0.032 0.000 0.635 120 A CB -0.439 18.574 19.000 0.022 0.000 0.810 120 A HN 0.186 nan 8.150 nan 0.000 0.446 121 M N -0.788 118.836 119.600 0.040 0.000 2.099 121 M HA -0.000 4.504 4.480 0.040 0.000 0.262 121 M C 1.838 178.169 176.300 0.052 0.000 1.067 121 M CA 1.622 56.945 55.300 0.040 0.000 1.124 121 M CB -0.717 31.904 32.600 0.035 0.000 1.353 121 M HN 0.265 nan 8.290 nan 0.000 0.410 122 L N 0.570 121.829 121.223 0.060 0.000 2.042 122 L HA -0.093 4.271 4.340 0.040 0.000 0.210 122 L C 2.359 179.281 176.870 0.086 0.000 1.076 122 L CA 2.313 57.201 54.840 0.080 0.000 0.749 122 L CB -1.174 40.926 42.059 0.069 0.000 0.893 122 L HN 0.413 nan 8.230 nan 0.000 0.432 123 A N -1.064 121.795 122.820 0.066 0.000 1.969 123 A HA -0.043 4.301 4.320 0.040 0.000 0.218 123 A C 2.374 179.988 177.584 0.049 0.000 1.169 123 A CA 1.554 53.626 52.037 0.058 0.000 0.635 123 A CB -0.930 18.096 19.000 0.043 0.000 0.810 123 A HN 0.529 nan 8.150 nan 0.000 0.445 124 A N -0.562 122.284 122.820 0.043 0.000 1.970 124 A HA 0.164 4.508 4.320 0.040 0.000 0.216 124 A C 2.098 179.701 177.584 0.032 0.000 1.170 124 A CA 1.027 53.083 52.037 0.032 0.000 0.645 124 A CB -0.433 18.582 19.000 0.026 0.000 0.816 124 A HN 0.439 nan 8.150 nan 0.000 0.447 125 L N -0.631 120.620 121.223 0.046 0.000 1.994 125 L HA -0.193 4.171 4.340 0.040 0.000 0.208 125 L C 3.138 180.024 176.870 0.027 0.000 1.071 125 L CA 1.161 56.027 54.840 0.042 0.000 0.745 125 L CB -0.572 41.536 42.059 0.082 0.000 0.892 125 L HN 0.423 nan 8.230 nan 0.000 0.431 126 A N 0.099 122.954 122.820 0.058 0.000 1.851 126 A HA -0.258 4.086 4.320 0.040 0.000 0.216 126 A C 2.481 180.078 177.584 0.021 0.000 1.195 126 A CA 2.056 54.122 52.037 0.048 0.000 0.622 126 A CB -1.010 18.045 19.000 0.092 0.000 0.831 126 A HN 0.421 nan 8.150 nan 0.000 0.444 127 A N -0.893 121.942 122.820 0.026 0.000 2.076 127 A HA 0.116 4.460 4.320 0.040 0.000 0.220 127 A C 2.185 179.772 177.584 0.006 0.000 1.160 127 A CA 1.823 53.870 52.037 0.016 0.000 0.653 127 A CB -1.089 17.922 19.000 0.018 0.000 0.801 127 A HN 0.856 nan 8.150 nan 0.000 0.455 128 G N -2.139 106.663 108.800 0.002 0.000 2.813 128 G HA2 0.358 4.342 3.960 0.040 0.000 0.209 128 G HA3 0.358 4.342 3.960 0.040 0.000 0.209 128 G C 1.094 175.982 174.900 -0.021 0.000 1.150 128 G CA 0.520 45.616 45.100 -0.007 0.000 0.785 128 G HN 1.643 nan 8.290 nan 0.000 0.535 129 G N -0.924 107.858 108.800 -0.030 0.000 2.134 129 G HA2 -0.180 3.804 3.960 0.040 0.000 0.209 129 G HA3 -0.180 3.804 3.960 0.040 0.000 0.209 129 G C 0.154 175.000 174.900 -0.090 0.000 0.993 129 G CA 0.046 45.117 45.100 -0.048 0.000 0.669 129 G HN 0.697 nan 8.290 nan 0.000 0.519 130 L N 1.443 122.596 121.223 -0.116 0.000 2.361 130 L HA 0.749 5.113 4.340 0.040 0.000 0.278 130 L C 0.464 177.083 176.870 -0.418 0.000 1.113 130 L CA 0.237 54.941 54.840 -0.228 0.000 0.849 130 L CB 0.564 42.506 42.059 -0.196 0.000 1.155 130 L HN 0.883 nan 8.230 nan 0.000 0.452 131 A N 4.851 127.397 122.820 -0.456 0.000 2.365 131 A HA 0.724 5.068 4.320 0.040 0.000 0.318 131 A C -1.647 175.612 177.584 -0.541 0.000 1.091 131 A CA -0.477 51.292 52.037 -0.447 0.000 0.763 131 A CB 0.754 19.647 19.000 -0.178 0.000 1.248 131 A HN 0.615 nan 8.150 nan 0.000 0.442 132 Y N 1.542 121.846 120.300 0.007 0.000 2.377 132 Y HA 0.429 5.008 4.550 0.049 0.000 0.339 132 Y C 0.931 176.805 175.900 -0.043 0.000 1.011 132 Y CA -0.829 57.270 58.100 -0.002 0.000 1.093 132 Y CB 1.211 39.683 38.460 0.020 0.000 1.201 132 Y HN 0.511 nan 8.280 nan 0.000 0.455 133 L N 1.347 122.621 121.223 0.085 0.000 2.083 133 L HA -0.118 4.246 4.340 0.040 0.000 0.209 133 L C 0.215 177.060 176.870 -0.041 0.000 1.083 133 L CA 1.663 56.509 54.840 0.010 0.000 0.752 133 L CB -0.440 41.622 42.059 0.005 0.000 0.899 133 L HN 0.633 nan 8.230 nan 0.000 0.433 134 D N -3.450 116.937 120.400 -0.022 0.000 2.490 134 D HA 0.222 4.886 4.640 0.040 0.000 0.232 134 D C 0.814 177.056 176.300 -0.096 0.000 1.053 134 D CA -0.565 53.371 54.000 -0.107 0.000 0.914 134 D CB 1.003 41.777 40.800 -0.043 0.000 1.431 134 D HN -0.032 nan 8.370 nan 0.000 0.483 135 H N 0.752 119.840 119.070 0.031 0.000 2.389 135 H HA -0.041 4.540 4.556 0.043 0.000 0.299 135 H C 1.800 177.102 175.328 -0.044 0.000 1.081 135 H CA 1.346 57.390 56.048 -0.006 0.000 1.345 135 H CB -0.041 29.722 29.762 0.002 0.000 1.393 135 H HN 0.514 nan 8.280 nan 0.000 0.520 136 A N 1.012 123.881 122.820 0.082 0.000 1.940 136 A HA -0.245 4.099 4.320 0.040 0.000 0.219 136 A C 2.404 180.001 177.584 0.021 0.000 1.176 136 A CA 1.841 53.901 52.037 0.037 0.000 0.631 136 A CB -0.612 18.401 19.000 0.022 0.000 0.814 136 A HN 0.450 nan 8.150 nan 0.000 0.446 137 Q N -0.990 118.813 119.800 0.006 0.000 2.119 137 Q HA -0.238 4.126 4.340 0.040 0.000 0.201 137 Q C 2.305 178.228 176.000 -0.129 0.000 0.972 137 Q CA 1.632 57.451 55.803 0.027 0.000 0.847 137 Q CB -0.133 28.652 28.738 0.079 0.000 0.903 137 Q HN 0.854 nan 8.270 nan 0.000 0.433 138 Q N 0.045 119.606 119.800 -0.398 0.000 2.124 138 Q HA -0.198 4.166 4.340 0.040 0.000 0.202 138 Q C 1.085 176.898 176.000 -0.311 0.000 0.977 138 Q CA 1.625 56.981 55.803 -0.745 0.000 0.850 138 Q CB 0.126 28.480 28.738 -0.640 0.000 0.901 138 Q HN 0.413 nan 8.270 nan 0.000 0.429 139 D N -0.056 120.266 120.400 -0.129 0.000 2.144 139 D HA -0.158 4.506 4.640 0.040 0.000 0.199 139 D C 1.585 177.867 176.300 -0.030 0.000 0.984 139 D CA 0.930 54.888 54.000 -0.069 0.000 0.834 139 D CB -0.350 40.438 40.800 -0.019 0.000 0.955 139 D HN 0.330 nan 8.370 nan 0.000 0.465 140 F N 1.590 121.467 119.950 -0.121 0.000 2.113 140 F HA -0.210 4.338 4.527 0.036 0.000 0.297 140 F C 2.180 177.930 175.800 -0.083 0.000 1.103 140 F CA 1.030 58.979 58.000 -0.085 0.000 1.248 140 F CB -0.185 38.780 39.000 -0.058 0.000 0.999 140 F HN -0.246 nan 8.300 nan 0.000 0.475 141 V N 0.920 120.703 119.914 -0.217 0.000 2.287 141 V HA -0.302 3.842 4.120 0.040 0.000 0.248 141 V C 2.366 178.319 176.094 -0.236 0.000 1.053 141 V CA 1.931 64.072 62.300 -0.265 0.000 1.027 141 V CB -0.860 30.918 31.823 -0.075 0.000 0.646 141 V HN 0.507 nan 8.190 nan 0.000 0.447 142 L N 1.348 122.455 121.223 -0.194 0.000 2.046 142 L HA -0.004 4.360 4.340 0.040 0.000 0.208 142 L C 2.358 179.110 176.870 -0.198 0.000 1.077 142 L CA 2.384 57.127 54.840 -0.161 0.000 0.747 142 L CB -1.312 40.662 42.059 -0.141 0.000 0.896 142 L HN 0.267 nan 8.230 nan 0.000 0.432 143 G N -0.766 107.902 108.800 -0.219 0.000 2.469 143 G HA2 -0.348 3.636 3.960 0.040 0.000 0.220 143 G HA3 -0.348 3.636 3.960 0.040 0.000 0.220 143 G C 1.392 176.167 174.900 -0.209 0.000 1.136 143 G CA 1.245 46.220 45.100 -0.208 0.000 0.759 143 G HN 0.599 nan 8.290 nan 0.000 0.562 144 N N -0.224 118.306 118.700 -0.282 0.000 2.290 144 N HA 0.098 4.862 4.740 0.040 0.000 0.179 144 N C 2.128 177.551 175.510 -0.145 0.000 1.016 144 N CA 0.257 53.163 53.050 -0.241 0.000 0.871 144 N CB -0.032 38.240 38.487 -0.358 0.000 0.987 144 N HN 0.277 nan 8.380 nan 0.000 0.431 145 I N 1.610 122.100 120.570 -0.133 0.000 2.163 145 I HA -0.297 3.897 4.170 0.040 0.000 0.243 145 I C 2.027 178.118 176.117 -0.043 0.000 1.085 145 I CA 1.301 62.562 61.300 -0.066 0.000 1.347 145 I CB -0.150 37.825 38.000 -0.042 0.000 1.044 145 I HN 0.113 nan 8.210 nan 0.000 0.408 146 K N 0.788 121.146 120.400 -0.070 0.000 2.032 146 K HA -0.190 4.154 4.320 0.040 0.000 0.209 146 K C 2.256 178.843 176.600 -0.022 0.000 1.048 146 K CA 1.667 57.929 56.287 -0.042 0.000 0.927 146 K CB -0.340 32.082 32.500 -0.131 0.000 0.712 146 K HN 0.341 nan 8.250 nan 0.000 0.441 147 A N 1.528 124.320 122.820 -0.046 0.000 1.902 147 A HA -0.157 4.187 4.320 0.040 0.000 0.217 147 A C 2.066 179.649 177.584 -0.001 0.000 1.181 147 A CA 1.284 53.306 52.037 -0.025 0.000 0.623 147 A CB -0.342 18.633 19.000 -0.041 0.000 0.818 147 A HN 0.207 nan 8.150 nan 0.000 0.443 148 R N -0.536 119.961 120.500 -0.006 0.000 2.090 148 R HA -0.057 4.307 4.340 0.040 0.000 0.228 148 R C 1.956 178.279 176.300 0.038 0.000 1.110 148 R CA 1.138 57.248 56.100 0.017 0.000 0.973 148 R CB -0.166 30.135 30.300 0.001 0.000 0.869 148 R HN 0.480 nan 8.270 nan 0.000 0.440 149 E N 0.660 120.878 120.200 0.031 0.000 2.110 149 E HA -0.163 4.211 4.350 0.040 0.000 0.193 149 E C 1.947 178.574 176.600 0.046 0.000 0.988 149 E CA 1.040 57.465 56.400 0.042 0.000 0.804 149 E CB -0.069 29.660 29.700 0.048 0.000 0.745 149 E HN 0.325 nan 8.360 nan 0.000 0.458 150 R N -0.190 120.333 120.500 0.039 0.000 2.120 150 R HA -0.023 4.341 4.340 0.040 0.000 0.234 150 R C 2.222 178.540 176.300 0.030 0.000 1.123 150 R CA 0.920 57.039 56.100 0.030 0.000 0.975 150 R CB -0.109 30.205 30.300 0.023 0.000 0.866 150 R HN 0.144 nan 8.270 nan 0.000 0.446 151 M N 0.236 119.872 119.600 0.060 0.000 2.200 151 M HA -0.041 4.463 4.480 0.040 0.000 0.265 151 M C 2.239 178.657 176.300 0.198 0.000 1.066 151 M CA 1.263 56.628 55.300 0.108 0.000 1.127 151 M CB -0.560 32.152 32.600 0.187 0.000 1.379 151 M HN 0.101 nan 8.290 nan 0.000 0.420 152 I N 0.162 120.832 120.570 0.166 0.000 2.208 152 I HA -0.287 3.907 4.170 0.040 0.000 0.245 152 I C 2.521 178.708 176.117 0.117 0.000 1.097 152 I CA 1.305 62.703 61.300 0.164 0.000 1.363 152 I CB -0.685 37.369 38.000 0.090 0.000 1.051 152 I HN 0.204 nan 8.210 nan 0.000 0.413 153 A N 0.325 123.180 122.820 0.059 0.000 1.908 153 A HA -0.275 4.069 4.320 0.040 0.000 0.218 153 A C 2.250 179.831 177.584 -0.005 0.000 1.181 153 A CA 1.745 53.795 52.037 0.023 0.000 0.627 153 A CB -0.638 18.366 19.000 0.007 0.000 0.818 153 A HN 0.492 nan 8.150 nan 0.000 0.445 154 Q N -1.772 118.000 119.800 -0.047 0.000 2.046 154 Q HA -0.180 4.183 4.340 0.040 0.000 0.200 154 Q C 1.973 177.863 176.000 -0.183 0.000 0.975 154 Q CA 1.801 57.514 55.803 -0.149 0.000 0.836 154 Q CB -0.347 28.247 28.738 -0.241 0.000 0.896 154 Q HN 0.808 nan 8.270 nan 0.000 0.428 155 Y N 0.389 120.692 120.300 0.004 0.000 2.224 155 Y HA -0.219 4.355 4.550 0.039 0.000 0.289 155 Y C 2.394 178.296 175.900 0.003 0.000 1.146 155 Y CA 1.006 59.110 58.100 0.006 0.000 1.182 155 Y CB -0.660 37.805 38.460 0.008 0.000 0.983 155 Y HN 0.152 nan 8.280 nan 0.000 0.524 156 A N -0.305 122.596 122.820 0.134 0.000 1.865 156 A HA -0.184 4.160 4.320 0.040 0.000 0.217 156 A C 2.429 180.037 177.584 0.040 0.000 1.191 156 A CA 2.271 54.353 52.037 0.075 0.000 0.623 156 A CB -1.263 17.766 19.000 0.049 0.000 0.826 156 A HN 0.237 nan 8.150 nan 0.000 0.444 157 V N -0.206 119.713 119.914 0.010 0.000 2.343 157 V HA -0.224 3.920 4.120 0.040 0.000 0.247 157 V C 3.054 179.144 176.094 -0.007 0.000 1.051 157 V CA 1.897 64.188 62.300 -0.014 0.000 1.036 157 V CB -1.280 30.514 31.823 -0.047 0.000 0.654 157 V HN 0.633 nan 8.190 nan 0.000 0.451 158 A N 0.571 123.387 122.820 -0.006 0.000 1.908 158 A HA -0.115 4.229 4.320 0.040 0.000 0.218 158 A C 2.408 180.022 177.584 0.049 0.000 1.181 158 A CA 2.067 54.112 52.037 0.013 0.000 0.627 158 A CB -1.194 17.809 19.000 0.005 0.000 0.818 158 A HN 0.529 nan 8.150 nan 0.000 0.445 159 G N -0.783 108.061 108.800 0.074 0.000 2.402 159 G HA2 0.080 4.064 3.960 0.040 0.000 0.216 159 G HA3 0.080 4.064 3.960 0.040 0.000 0.216 159 G C 1.689 176.613 174.900 0.041 0.000 1.162 159 G CA 1.201 46.343 45.100 0.069 0.000 0.777 159 G HN 0.813 nan 8.290 nan 0.000 0.539 160 A N 0.084 122.921 122.820 0.029 0.000 2.067 160 A HA 0.089 4.433 4.320 0.040 0.000 0.219 160 A C 2.247 179.837 177.584 0.010 0.000 1.158 160 A CA 0.882 52.929 52.037 0.016 0.000 0.661 160 A CB -0.108 18.898 19.000 0.008 0.000 0.801 160 A HN 0.245 nan 8.150 nan 0.000 0.452 161 R N -1.186 119.320 120.500 0.011 0.000 2.432 161 R HA 0.062 4.426 4.340 0.040 0.000 0.260 161 R C -0.058 176.250 176.300 0.013 0.000 0.935 161 R CA 0.291 56.393 56.100 0.004 0.000 1.080 161 R CB -0.300 29.995 30.300 -0.008 0.000 1.155 161 R HN 0.557 nan 8.270 nan 0.000 0.531 162 N N 0.680 119.395 118.700 0.026 0.000 2.714 162 N HA -0.167 4.597 4.740 0.040 0.000 0.253 162 N C -0.611 174.930 175.510 0.051 0.000 1.024 162 N CA 1.054 54.127 53.050 0.039 0.000 0.726 162 N CB -0.816 37.689 38.487 0.030 0.000 0.908 162 N HN 0.480 nan 8.380 nan 0.000 0.542 163 G N -1.603 107.229 108.800 0.054 0.000 3.176 163 G HA2 0.810 4.794 3.960 0.040 0.000 0.272 163 G HA3 0.810 4.794 3.960 0.040 0.000 0.272 163 G C -1.105 173.837 174.900 0.069 0.000 1.349 163 G CA -0.063 45.072 45.100 0.059 0.000 0.953 163 G HN 0.343 nan 8.290 nan 0.000 0.559 164 V N -1.197 118.747 119.914 0.050 0.000 3.130 164 V HA 0.561 4.705 4.120 0.040 0.000 0.310 164 V C -0.613 175.459 176.094 -0.037 0.000 1.158 164 V CA -0.639 61.683 62.300 0.038 0.000 1.029 164 V CB 2.407 34.259 31.823 0.048 0.000 1.057 164 V HN 0.560 nan 8.190 nan 0.000 0.436 165 V N 4.399 124.258 119.914 -0.091 0.000 2.439 165 V HA 0.423 4.567 4.120 0.040 0.000 0.282 165 V C -0.045 175.981 176.094 -0.113 0.000 1.039 165 V CA -0.543 61.641 62.300 -0.192 0.000 0.913 165 V CB 1.426 32.925 31.823 -0.540 0.000 0.983 165 V HN 0.493 nan 8.190 nan 0.000 0.460 166 I N 4.068 124.597 120.570 -0.070 0.000 2.474 166 I HA 0.423 4.617 4.170 0.040 0.000 0.287 166 I C 0.911 177.012 176.117 -0.026 0.000 1.048 166 I CA 0.487 61.762 61.300 -0.041 0.000 1.383 166 I CB 1.028 39.031 38.000 0.005 0.000 1.412 166 I HN 0.709 nan 8.210 nan 0.000 0.531 167 G N 2.807 111.603 108.800 -0.006 0.000 2.471 167 G HA2 0.483 4.467 3.960 0.040 0.000 0.332 167 G HA3 0.483 4.467 3.960 0.040 0.000 0.332 167 G C 0.404 175.322 174.900 0.029 0.000 1.176 167 G CA -0.236 44.871 45.100 0.012 0.000 0.949 167 G HN 0.662 nan 8.290 nan 0.000 0.488 168 T N -1.988 112.582 114.554 0.027 0.000 3.085 168 T HA 0.175 4.549 4.350 0.040 0.000 0.264 168 T C 0.086 174.803 174.700 0.028 0.000 1.019 168 T CA -0.250 61.879 62.100 0.049 0.000 0.910 168 T CB -0.150 68.750 68.868 0.054 0.000 1.059 168 T HN 0.334 nan 8.240 nan 0.000 0.542 169 D N 3.104 123.496 120.400 -0.014 0.000 2.571 169 D HA 0.312 4.976 4.640 0.040 0.000 0.231 169 D C 0.369 176.660 176.300 -0.014 0.000 1.133 169 D CA 1.093 55.049 54.000 -0.074 0.000 0.862 169 D CB 0.278 41.061 40.800 -0.028 0.000 1.179 169 D HN 0.831 nan 8.370 nan 0.000 0.474 170 H N -0.956 118.127 119.070 0.022 0.000 2.942 170 H HA 0.683 5.262 4.556 0.039 0.000 0.316 170 H C 0.308 175.655 175.328 0.032 0.000 1.323 170 H CA -0.700 55.359 56.048 0.019 0.000 1.144 170 H CB 0.668 30.437 29.762 0.010 0.000 1.866 170 H HN 0.176 nan 8.280 nan 0.000 0.545 171 A N 0.543 123.516 122.820 0.254 0.000 1.873 171 A HA 0.081 4.425 4.320 0.040 0.000 0.215 171 A C 2.371 180.093 177.584 0.230 0.000 1.186 171 A CA 2.051 54.193 52.037 0.176 0.000 0.616 171 A CB -1.488 17.594 19.000 0.137 0.000 0.823 171 A HN 0.893 nan 8.150 nan 0.000 0.442 172 A N -0.238 122.806 122.820 0.374 0.000 1.883 172 A HA -0.209 4.135 4.320 0.040 0.000 0.217 172 A C 1.969 179.773 177.584 0.367 0.000 1.186 172 A CA 2.297 54.573 52.037 0.397 0.000 0.624 172 A CB -0.570 18.697 19.000 0.444 0.000 0.822 172 A HN 0.509 nan 8.150 nan 0.000 0.444 173 E N 0.400 120.722 120.200 0.203 0.000 2.038 173 E HA -0.137 4.237 4.350 0.040 0.000 0.195 173 E C 2.291 178.872 176.600 -0.031 0.000 1.000 173 E CA 1.730 58.094 56.400 -0.060 0.000 0.803 173 E CB -0.445 28.899 29.700 -0.593 0.000 0.750 173 E HN 0.523 nan 8.360 nan 0.000 0.448 174 S N -0.587 115.089 115.700 -0.039 0.000 2.368 174 S HA -0.209 4.285 4.470 0.040 0.000 0.226 174 S C 2.091 176.674 174.600 -0.028 0.000 1.044 174 S CA 1.418 59.602 58.200 -0.026 0.000 1.062 174 S CB -0.608 62.596 63.200 0.006 0.000 0.931 174 S HN 0.162 nan 8.310 nan 0.000 0.440 175 V N 1.347 121.277 119.914 0.027 0.000 2.295 175 V HA -0.204 3.940 4.120 0.040 0.000 0.246 175 V C 2.222 178.220 176.094 -0.160 0.000 1.049 175 V CA 2.308 64.599 62.300 -0.015 0.000 1.024 175 V CB -0.467 31.392 31.823 0.060 0.000 0.648 175 V HN 0.559 nan 8.190 nan 0.000 0.447 176 M N -0.056 119.515 119.600 -0.049 0.000 2.398 176 M HA 0.345 4.849 4.480 0.040 0.000 0.261 176 M C 1.426 177.726 176.300 -0.001 0.000 1.125 176 M CA 1.513 56.797 55.300 -0.026 0.000 1.183 176 M CB -0.725 31.800 32.600 -0.124 0.000 1.322 176 M HN 0.214 nan 8.290 nan 0.000 0.467 188 D N -0.779 119.678 120.400 0.095 0.000 2.290 188 D HA 0.210 4.874 4.640 0.040 0.000 0.224 188 D C 0.373 176.660 176.300 -0.023 0.000 0.967 188 D CA 1.425 55.472 54.000 0.078 0.000 0.893 188 D CB 0.117 40.977 40.800 0.099 0.000 1.037 188 D HN 0.263 nan 8.370 nan 0.000 0.477 189 V N 2.283 122.117 119.914 -0.133 0.000 2.384 189 V HA 0.310 4.454 4.120 0.040 0.000 0.287 189 V C -0.095 175.994 176.094 -0.009 0.000 1.020 189 V CA -0.483 61.686 62.300 -0.218 0.000 0.850 189 V CB 1.989 33.501 31.823 -0.519 0.000 0.987 189 V HN 0.048 nan 8.190 nan 0.000 0.436 190 L N 7.599 128.920 121.223 0.163 0.000 2.445 190 L HA 0.376 4.740 4.340 0.040 0.000 0.252 190 L C -1.630 175.371 176.870 0.218 0.000 1.105 190 L CA -1.222 53.709 54.840 0.152 0.000 0.943 190 L CB 1.826 43.941 42.059 0.093 0.000 1.277 190 L HN 0.468 nan 8.230 nan 0.000 0.465 191 P HA -0.010 nan 4.420 nan 0.000 0.245 191 P C 0.942 178.319 177.300 0.128 0.000 1.212 191 P CA 0.265 63.514 63.100 0.248 0.000 0.774 191 P CB 0.629 32.439 31.700 0.184 0.000 0.999 192 L N -0.701 120.587 121.223 0.109 0.000 2.640 192 L HA 0.355 4.719 4.340 0.040 0.000 0.230 192 L C 1.039 177.977 176.870 0.114 0.000 1.123 192 L CA -0.688 54.218 54.840 0.110 0.000 0.900 192 L CB -1.008 41.144 42.059 0.155 0.000 1.146 192 L HN -0.172 nan 8.230 nan 0.000 0.484 193 A N -0.304 122.560 122.820 0.073 0.000 2.566 193 A HA 0.386 4.729 4.320 0.040 0.000 0.245 193 A C 1.571 179.197 177.584 0.069 0.000 1.056 193 A CA 0.960 53.026 52.037 0.049 0.000 0.757 193 A CB -0.558 18.435 19.000 -0.012 0.000 0.979 193 A HN 0.769 nan 8.150 nan 0.000 0.508 194 G N 1.275 110.129 108.800 0.090 0.000 2.213 194 G HA2 -0.187 3.797 3.960 0.040 0.000 0.236 194 G HA3 -0.187 3.797 3.960 0.040 0.000 0.236 194 G C 0.159 175.111 174.900 0.087 0.000 0.991 194 G CA 0.187 45.357 45.100 0.116 0.000 0.629 194 G HN 0.795 nan 8.290 nan 0.000 0.517 195 L N 1.881 123.143 121.223 0.066 0.000 2.399 195 L HA 0.608 4.972 4.340 0.040 0.000 0.266 195 L C 1.499 178.324 176.870 -0.074 0.000 1.114 195 L CA -0.038 54.783 54.840 -0.031 0.000 0.804 195 L CB 1.277 43.283 42.059 -0.088 0.000 1.146 195 L HN 0.414 nan 8.230 nan 0.000 0.451 196 T N -2.023 112.434 114.554 -0.161 0.000 2.897 196 T HA 0.230 4.604 4.350 0.040 0.000 0.278 196 T C 0.763 175.271 174.700 -0.320 0.000 0.981 196 T CA -0.740 61.276 62.100 -0.141 0.000 0.973 196 T CB 1.737 70.551 68.868 -0.090 0.000 1.092 196 T HN 0.466 nan 8.240 nan 0.000 0.543 197 K N 0.494 120.744 120.400 -0.249 0.000 2.026 197 K HA -0.073 4.271 4.320 0.040 0.000 0.208 197 K C 2.534 178.952 176.600 -0.303 0.000 1.048 197 K CA 1.631 57.694 56.287 -0.374 0.000 0.929 197 K CB -0.321 31.917 32.500 -0.437 0.000 0.713 197 K HN 0.717 nan 8.250 nan 0.000 0.439 198 R N -0.202 120.168 120.500 -0.216 0.000 2.189 198 R HA -0.032 4.332 4.340 0.040 0.000 0.223 198 R C 1.908 178.037 176.300 -0.285 0.000 1.092 198 R CA 1.179 57.160 56.100 -0.198 0.000 0.989 198 R CB -0.330 29.892 30.300 -0.132 0.000 0.876 198 R HN 0.080 nan 8.270 nan 0.000 0.457 199 R N 0.789 121.041 120.500 -0.414 0.000 2.153 199 R HA 0.058 4.422 4.340 0.040 0.000 0.218 199 R C 2.193 178.263 176.300 -0.383 0.000 1.072 199 R CA 0.740 56.442 56.100 -0.662 0.000 0.990 199 R CB -0.023 29.669 30.300 -1.013 0.000 0.889 199 R HN 0.028 nan 8.270 nan 0.000 0.452 200 V N 1.048 120.773 119.914 -0.314 0.000 2.307 200 V HA -0.231 3.913 4.120 0.040 0.000 0.245 200 V C 2.287 178.305 176.094 -0.127 0.000 1.045 200 V CA 1.661 63.834 62.300 -0.210 0.000 1.024 200 V CB -0.426 31.210 31.823 -0.311 0.000 0.651 200 V HN 0.282 nan 8.190 nan 0.000 0.449 201 R N 0.192 120.599 120.500 -0.155 0.000 2.091 201 R HA -0.148 4.216 4.340 0.040 0.000 0.238 201 R C 2.357 178.623 176.300 -0.056 0.000 1.136 201 R CA 1.574 57.612 56.100 -0.104 0.000 0.959 201 R CB -0.595 29.638 30.300 -0.111 0.000 0.856 201 R HN 0.543 nan 8.270 nan 0.000 0.437 202 A N 0.964 123.757 122.820 -0.045 0.000 2.014 202 A HA -0.101 4.243 4.320 0.040 0.000 0.218 202 A C 2.022 179.689 177.584 0.138 0.000 1.163 202 A CA 0.705 52.775 52.037 0.054 0.000 0.652 202 A CB -0.229 18.835 19.000 0.107 0.000 0.808 202 A HN 0.179 nan 8.150 nan 0.000 0.449 203 L N -0.294 121.021 121.223 0.154 0.000 2.072 203 L HA 0.053 4.417 4.340 0.040 0.000 0.205 203 L C 2.606 179.543 176.870 0.111 0.000 1.079 203 L CA 1.969 56.917 54.840 0.180 0.000 0.752 203 L CB -0.957 41.211 42.059 0.183 0.000 0.906 203 L HN 0.321 nan 8.230 nan 0.000 0.436 204 A N -0.435 122.426 122.820 0.068 0.000 1.902 204 A HA -0.206 4.138 4.320 0.040 0.000 0.217 204 A C 2.426 179.997 177.584 -0.022 0.000 1.181 204 A CA 1.623 53.689 52.037 0.047 0.000 0.623 204 A CB -0.517 18.464 19.000 -0.032 0.000 0.818 204 A HN 0.461 nan 8.150 nan 0.000 0.443 205 R N -0.890 119.592 120.500 -0.030 0.000 2.091 205 R HA -0.205 4.159 4.340 0.040 0.000 0.238 205 R C 2.262 178.562 176.300 0.001 0.000 1.136 205 R CA 2.025 58.100 56.100 -0.041 0.000 0.959 205 R CB -0.480 29.808 30.300 -0.020 0.000 0.856 205 R HN 0.801 nan 8.270 nan 0.000 0.437 206 M N -0.625 118.999 119.600 0.040 0.000 2.349 206 M HA 0.021 4.525 4.480 0.040 0.000 0.266 206 M C 1.515 177.856 176.300 0.069 0.000 1.076 206 M CA 1.661 56.989 55.300 0.047 0.000 1.126 206 M CB -0.205 32.422 32.600 0.045 0.000 1.392 206 M HN -0.042 nan 8.290 nan 0.000 0.440 207 L N 0.827 122.118 121.223 0.113 0.000 2.456 207 L HA 0.187 4.551 4.340 0.040 0.000 0.224 207 L C 1.241 178.263 176.870 0.253 0.000 1.148 207 L CA 0.818 55.768 54.840 0.184 0.000 0.825 207 L CB -0.755 41.471 42.059 0.278 0.000 0.937 207 L HN 0.836 nan 8.230 nan 0.000 0.450 208 G N -0.528 108.356 108.800 0.140 0.000 2.141 208 G HA2 -0.128 3.856 3.960 0.040 0.000 0.164 208 G HA3 -0.128 3.856 3.960 0.040 0.000 0.164 208 G C 0.188 175.045 174.900 -0.073 0.000 1.009 208 G CA -0.233 44.922 45.100 0.092 0.000 0.677 208 G HN 0.432 nan 8.290 nan 0.000 0.508 209 A N -0.106 122.482 122.820 -0.385 0.000 2.371 209 A HA 0.620 4.964 4.320 0.040 0.000 0.257 209 A C 1.213 178.590 177.584 -0.345 0.000 1.089 209 A CA 0.637 52.216 52.037 -0.763 0.000 0.794 209 A CB 0.477 18.808 19.000 -1.115 0.000 1.029 209 A HN 0.117 nan 8.150 nan 0.000 0.488 210 D N 0.174 120.404 120.400 -0.284 0.000 2.077 210 D HA -0.023 4.641 4.640 0.040 0.000 0.196 210 D C 0.201 176.434 176.300 -0.112 0.000 0.986 210 D CA 1.669 55.584 54.000 -0.143 0.000 0.829 210 D CB 0.245 40.987 40.800 -0.097 0.000 0.983 210 D HN 0.611 nan 8.370 nan 0.000 0.453 211 E N -0.571 119.558 120.200 -0.118 0.000 3.955 211 E HA 0.005 4.379 4.350 0.040 0.000 0.328 211 E C -2.263 174.297 176.600 -0.067 0.000 0.732 211 E CA -0.132 56.218 56.400 -0.083 0.000 1.474 211 E CB -0.508 29.158 29.700 -0.057 0.000 1.692 211 E HN 0.363 nan 8.360 nan 0.000 0.327 235 Y N -0.328 119.792 120.300 -0.301 0.000 3.589 235 Y HA -0.109 4.466 4.550 0.041 0.000 0.218 235 Y C 1.726 177.472 175.900 -0.257 0.000 1.234 235 Y CA 1.422 59.350 58.100 -0.287 0.000 1.576 235 Y CB -2.181 36.047 38.460 -0.385 0.000 1.487 235 Y HN 1.977 nan 8.280 nan 0.000 0.616 236 G N -1.512 107.240 108.800 -0.080 0.000 2.179 236 G HA2 -0.310 3.674 3.960 0.040 0.000 0.260 236 G HA3 -0.310 3.674 3.960 0.040 0.000 0.260 236 G C 0.199 175.040 174.900 -0.099 0.000 0.977 236 G CA -0.024 45.032 45.100 -0.073 0.000 0.641 236 G HN 0.428 nan 8.290 nan 0.000 0.533 237 I N 2.544 123.008 120.570 -0.178 0.000 2.496 237 I HA 0.339 4.533 4.170 0.040 0.000 0.285 237 I C 1.294 177.335 176.117 -0.127 0.000 1.080 237 I CA 0.775 61.988 61.300 -0.145 0.000 1.404 237 I CB 0.604 38.487 38.000 -0.195 0.000 1.403 237 I HN 0.362 nan 8.210 nan 0.000 0.539 238 T N 2.218 116.731 114.554 -0.068 0.000 2.949 238 T HA 0.387 4.761 4.350 0.040 0.000 0.287 238 T C 0.946 175.618 174.700 -0.047 0.000 1.034 238 T CA -0.476 61.588 62.100 -0.059 0.000 1.018 238 T CB 1.256 70.132 68.868 0.013 0.000 1.135 238 T HN 0.429 nan 8.240 nan 0.000 0.532 239 Y N 0.133 120.461 120.300 0.047 0.000 2.314 239 Y HA -0.016 4.556 4.550 0.037 0.000 0.293 239 Y C 2.841 178.768 175.900 0.045 0.000 1.129 239 Y CA 0.811 58.943 58.100 0.053 0.000 1.201 239 Y CB 0.063 38.549 38.460 0.044 0.000 0.999 239 Y HN 0.652 nan 8.280 nan 0.000 0.541 240 E N 0.422 120.730 120.200 0.181 0.000 2.085 240 E HA -0.262 4.112 4.350 0.040 0.000 0.194 240 E C 1.928 178.593 176.600 0.107 0.000 0.994 240 E CA 1.467 57.935 56.400 0.113 0.000 0.801 240 E CB -0.287 29.459 29.700 0.078 0.000 0.743 240 E HN 0.654 nan 8.360 nan 0.000 0.453 241 Q N 0.027 119.886 119.800 0.098 0.000 2.079 241 Q HA -0.039 4.325 4.340 0.040 0.000 0.200 241 Q C 2.414 178.498 176.000 0.141 0.000 0.974 241 Q CA 0.857 56.721 55.803 0.102 0.000 0.840 241 Q CB -0.050 28.730 28.738 0.070 0.000 0.898 241 Q HN 0.294 nan 8.270 nan 0.000 0.430 242 I N 1.021 121.669 120.570 0.130 0.000 2.252 242 I HA -0.258 3.936 4.170 0.040 0.000 0.245 242 I C 1.440 177.682 176.117 0.207 0.000 1.102 242 I CA 0.924 62.317 61.300 0.155 0.000 1.385 242 I CB -0.246 37.834 38.000 0.134 0.000 1.064 242 I HN 0.152 nan 8.210 nan 0.000 0.414 243 D N 0.890 121.396 120.400 0.175 0.000 2.117 243 D HA -0.164 4.499 4.640 0.040 0.000 0.198 243 D C 1.771 178.133 176.300 0.103 0.000 0.982 243 D CA 1.181 55.254 54.000 0.121 0.000 0.828 243 D CB -0.357 40.487 40.800 0.073 0.000 0.967 243 D HN 0.262 nan 8.370 nan 0.000 0.464 244 D N 0.008 120.476 120.400 0.113 0.000 2.087 244 D HA -0.156 4.507 4.640 0.040 0.000 0.192 244 D C 1.868 178.232 176.300 0.107 0.000 0.993 244 D CA 0.481 54.536 54.000 0.091 0.000 0.828 244 D CB -0.666 40.190 40.800 0.094 0.000 0.968 244 D HN 0.141 nan 8.370 nan 0.000 0.448 245 F N 1.181 121.142 119.950 0.018 0.000 2.063 245 F HA -0.230 4.321 4.527 0.041 0.000 0.298 245 F C 2.211 178.006 175.800 -0.008 0.000 1.109 245 F CA 1.518 59.522 58.000 0.005 0.000 1.212 245 F CB -0.282 38.725 39.000 0.010 0.000 0.973 245 F HN -0.075 nan 8.300 nan 0.000 0.480 246 L N -0.578 120.774 121.223 0.215 0.000 2.313 246 L HA -0.103 4.261 4.340 0.040 0.000 0.214 246 L C 1.916 178.786 176.870 0.001 0.000 1.119 246 L CA 1.023 55.927 54.840 0.106 0.000 0.809 246 L CB -0.475 41.682 42.059 0.163 0.000 0.933 246 L HN 0.192 nan 8.230 nan 0.000 0.449 247 E N -0.507 119.694 120.200 0.000 0.000 2.479 247 E HA 0.041 4.415 4.350 0.040 0.000 0.193 247 E C 1.514 178.091 176.600 -0.038 0.000 1.049 247 E CA 0.449 56.841 56.400 -0.014 0.000 0.870 247 E CB 0.344 30.041 29.700 -0.005 0.000 0.944 247 E HN 0.468 nan 8.360 nan 0.000 0.492 248 G N 1.932 110.684 108.800 -0.081 0.000 2.212 248 G HA2 -0.291 3.693 3.960 0.040 0.000 0.266 248 G HA3 -0.291 3.693 3.960 0.040 0.000 0.266 248 G C 0.209 175.076 174.900 -0.055 0.000 0.978 248 G CA 0.179 45.226 45.100 -0.088 0.000 0.632 248 G HN 0.058 nan 8.290 nan 0.000 0.537 249 K N 1.848 122.230 120.400 -0.031 0.000 2.473 249 K HA 0.149 4.492 4.320 0.040 0.000 0.277 249 K C -2.044 174.547 176.600 -0.016 0.000 1.052 249 K CA -0.750 55.529 56.287 -0.013 0.000 1.114 249 K CB 0.254 32.756 32.500 0.003 0.000 0.869 249 K HN 0.342 nan 8.250 nan 0.000 0.481 250 P HA -0.026 nan 4.420 nan 0.000 0.262 250 P C -0.235 177.067 177.300 0.003 0.000 1.199 250 P CA 0.380 63.473 63.100 -0.011 0.000 0.763 250 P CB 0.354 32.049 31.700 -0.008 0.000 0.790 251 M N 0.251 119.856 119.600 0.009 0.000 2.704 251 M HA 0.541 5.045 4.480 0.040 0.000 0.284 251 M C -0.550 175.767 176.300 0.029 0.000 1.275 251 M CA -1.209 54.107 55.300 0.026 0.000 0.811 251 M CB 1.285 33.913 32.600 0.047 0.000 1.741 251 M HN -0.054 nan 8.290 nan 0.000 0.458 252 D N 1.141 121.562 120.400 0.035 0.000 2.478 252 D HA 0.009 4.673 4.640 0.040 0.000 0.234 252 D C 0.102 176.428 176.300 0.042 0.000 1.154 252 D CA 0.705 54.725 54.000 0.034 0.000 0.874 252 D CB 0.845 41.664 40.800 0.033 0.000 1.198 252 D HN 0.636 nan 8.370 nan 0.000 0.455 253 D N 2.404 122.825 120.400 0.035 0.000 2.075 253 D HA -0.088 4.576 4.640 0.040 0.000 0.196 253 D C 1.901 178.232 176.300 0.051 0.000 0.985 253 D CA 1.750 55.773 54.000 0.039 0.000 0.834 253 D CB -0.873 39.944 40.800 0.028 0.000 0.987 253 D HN 0.448 nan 8.370 nan 0.000 0.452 254 A N 1.057 123.901 122.820 0.041 0.000 1.859 254 A HA -0.239 4.105 4.320 0.040 0.000 0.218 254 A C 2.432 180.049 177.584 0.054 0.000 1.209 254 A CA 2.554 54.616 52.037 0.041 0.000 0.639 254 A CB -1.337 17.680 19.000 0.029 0.000 0.835 254 A HN 0.176 nan 8.150 nan 0.000 0.450 255 V N -0.083 119.863 119.914 0.054 0.000 2.233 255 V HA -0.344 3.799 4.120 0.040 0.000 0.252 255 V C 2.771 178.926 176.094 0.102 0.000 1.063 255 V CA 3.209 65.549 62.300 0.066 0.000 1.032 255 V CB -1.240 30.621 31.823 0.065 0.000 0.645 255 V HN 0.785 nan 8.190 nan 0.000 0.446 256 A N -0.984 121.918 122.820 0.136 0.000 1.892 256 A HA -0.347 3.997 4.320 0.040 0.000 0.218 256 A C 2.033 179.745 177.584 0.213 0.000 1.188 256 A CA 2.435 54.613 52.037 0.236 0.000 0.631 256 A CB -0.903 18.210 19.000 0.189 0.000 0.822 256 A HN 0.748 nan 8.150 nan 0.000 0.447 257 E N -1.253 119.027 120.200 0.134 0.000 2.130 257 E HA -0.148 4.226 4.350 0.040 0.000 0.196 257 E C 2.124 178.773 176.600 0.083 0.000 0.998 257 E CA 1.715 58.178 56.400 0.105 0.000 0.806 257 E CB -0.250 29.492 29.700 0.070 0.000 0.738 257 E HN 0.631 nan 8.360 nan 0.000 0.459 258 T N -0.099 114.497 114.554 0.070 0.000 2.708 258 T HA -0.131 4.243 4.350 0.040 0.000 0.266 258 T C 1.917 176.649 174.700 0.054 0.000 1.037 258 T CA 1.179 63.312 62.100 0.055 0.000 1.146 258 T CB -0.140 68.754 68.868 0.043 0.000 0.865 258 T HN -0.007 nan 8.240 nan 0.000 0.435 259 V N 1.327 121.243 119.914 0.003 0.000 2.515 259 V HA -0.061 4.083 4.120 0.040 0.000 0.250 259 V C 2.334 178.260 176.094 -0.280 0.000 1.058 259 V CA 1.072 63.288 62.300 -0.140 0.000 1.064 259 V CB -0.517 31.110 31.823 -0.327 0.000 0.675 259 V HN 0.326 nan 8.190 nan 0.000 0.461 260 L N 0.583 121.690 121.223 -0.194 0.000 2.141 260 L HA -0.101 4.263 4.340 0.040 0.000 0.209 260 L C 2.552 179.448 176.870 0.043 0.000 1.094 260 L CA 2.015 56.800 54.840 -0.091 0.000 0.763 260 L CB -0.718 41.415 42.059 0.123 0.000 0.908 260 L HN 0.313 nan 8.230 nan 0.000 0.437 261 R N -1.180 119.364 120.500 0.073 0.000 2.070 261 R HA -0.248 4.116 4.340 0.040 0.000 0.233 261 R C 2.322 178.723 176.300 0.169 0.000 1.137 261 R CA 2.011 58.175 56.100 0.106 0.000 0.945 261 R CB -0.866 29.487 30.300 0.088 0.000 0.845 261 R HN 0.340 nan 8.270 nan 0.000 0.430 262 F N 0.954 120.912 119.950 0.013 0.000 2.202 262 F HA -0.203 4.347 4.527 0.039 0.000 0.301 262 F C 1.859 177.676 175.800 0.029 0.000 1.082 262 F CA 1.243 59.262 58.000 0.032 0.000 1.313 262 F CB -0.817 38.194 39.000 0.019 0.000 1.024 262 F HN 0.185 nan 8.300 nan 0.000 0.495 263 Y N 0.694 120.815 120.300 -0.298 0.000 2.184 263 Y HA -0.114 4.460 4.550 0.040 0.000 0.290 263 Y C 2.194 177.975 175.900 -0.197 0.000 1.129 263 Y CA 1.877 59.738 58.100 -0.399 0.000 1.144 263 Y CB -0.547 37.705 38.460 -0.348 0.000 0.995 263 Y HN -0.047 nan 8.280 nan 0.000 0.513 264 D N 0.675 121.167 120.400 0.153 0.000 2.144 264 D HA -0.103 4.561 4.640 0.040 0.000 0.200 264 D C 1.724 178.006 176.300 -0.030 0.000 0.978 264 D CA 1.331 55.383 54.000 0.087 0.000 0.833 264 D CB -0.495 40.386 40.800 0.135 0.000 0.961 264 D HN 0.414 nan 8.370 nan 0.000 0.470 265 A N -0.033 122.792 122.820 0.009 0.000 2.215 265 A HA 0.180 4.524 4.320 0.040 0.000 0.208 265 A C 0.414 177.988 177.584 -0.016 0.000 1.296 265 A CA 0.535 52.593 52.037 0.035 0.000 0.918 265 A CB -0.323 18.753 19.000 0.127 0.000 0.806 265 A HN 0.117 nan 8.150 nan 0.000 0.490 266 T N 0.000 114.461 114.554 -0.155 0.000 3.816 266 T HA 0.000 4.374 4.350 0.040 0.000 0.228 266 T CA 0.000 61.968 62.100 -0.220 0.000 1.349 266 T CB 0.000 68.676 68.868 -0.319 0.000 0.612 266 T HN 0.000 nan 8.240 nan 0.000 0.658