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 2r5a_1_A DATA FIRST_RESID 174 DATA SEQUENCE AFDWDAYLEE TGSEAAPAKC FKQAQNPPNN DFKIGMKLEA LDPRNVTSTC DATA SEQUENCE IATVVGVLGS RLRLRLDGSD SQNDFWRLVD STEIHAIGHC EKNGGMLQPP DATA SEQUENCE LGFCMNASSW PGYLCKILNN AMVAPEEIFQ PEPPEPEENL FKVGQKLEAV DATA SEQUENCE DKKNPQLICC ATVDAIKDDQ IHVTFDGWRG AFDYWCNYRS RDIFPAGWCA DATA SEQUENCE RSCHPMQPPG HK 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 174 A HA 0.000 nan 4.320 nan 0.000 0.244 174 A C 0.000 177.631 177.584 0.078 0.000 1.274 174 A CA 0.000 52.080 52.037 0.072 0.000 0.836 174 A CB 0.000 19.031 19.000 0.052 0.000 0.831 175 F N 2.813 122.726 119.950 -0.061 0.000 2.495 175 F HA 0.365 4.887 4.527 -0.008 0.000 0.365 175 F C 0.497 176.216 175.800 -0.135 0.000 1.090 175 F CA 0.306 58.200 58.000 -0.176 0.000 1.235 175 F CB 0.699 39.489 39.000 -0.350 0.000 1.119 175 F HN 0.593 nan 8.300 nan 0.000 0.562 176 D N 6.543 126.454 120.400 -0.815 0.000 2.508 176 D HA -0.025 4.612 4.640 -0.006 0.000 0.224 176 D C 0.576 176.477 176.300 -0.665 0.000 1.171 176 D CA 0.130 53.809 54.000 -0.535 0.000 1.006 176 D CB -0.100 40.480 40.800 -0.366 0.000 1.073 176 D HN 0.702 nan 8.370 nan 0.000 0.513 177 W N 1.670 122.805 121.300 -0.275 0.000 2.358 177 W HA -0.149 4.506 4.660 -0.009 0.000 0.303 177 W C 1.912 178.459 176.519 0.046 0.000 1.208 177 W CA 0.261 57.624 57.345 0.030 0.000 1.274 177 W CB 0.239 29.817 29.460 0.198 0.000 1.138 177 W HN 0.308 nan 8.180 nan 0.000 0.515 178 D N -0.221 120.322 120.400 0.238 0.000 2.123 178 D HA -0.183 4.454 4.640 -0.006 0.000 0.196 178 D C 2.174 178.530 176.300 0.093 0.000 0.992 178 D CA 1.898 55.987 54.000 0.149 0.000 0.833 178 D CB -0.829 40.024 40.800 0.089 0.000 0.954 178 D HN 0.139 nan 8.370 nan 0.000 0.455 179 A N -0.228 122.610 122.820 0.030 0.000 1.930 179 A HA -0.184 4.132 4.320 -0.006 0.000 0.217 179 A C 2.151 179.764 177.584 0.048 0.000 1.175 179 A CA 0.980 53.020 52.037 0.004 0.000 0.627 179 A CB -0.830 18.138 19.000 -0.054 0.000 0.815 179 A HN 0.304 nan 8.150 nan 0.000 0.443 180 Y N 0.421 120.669 120.300 -0.087 0.000 2.263 180 Y HA -0.019 4.528 4.550 -0.006 0.000 0.292 180 Y C 1.835 177.804 175.900 0.115 0.000 1.130 180 Y CA 1.425 59.516 58.100 -0.016 0.000 1.179 180 Y CB -0.214 38.204 38.460 -0.070 0.000 0.998 180 Y HN 0.201 nan 8.280 nan 0.000 0.532 181 L N -0.130 121.196 121.223 0.171 0.000 2.201 181 L HA -0.149 4.187 4.340 -0.006 0.000 0.212 181 L C 2.453 179.325 176.870 0.004 0.000 1.105 181 L CA 1.464 56.359 54.840 0.093 0.000 0.775 181 L CB -0.415 41.764 42.059 0.200 0.000 0.913 181 L HN 0.258 nan 8.230 nan 0.000 0.440 182 E N 0.464 120.672 120.200 0.013 0.000 2.072 182 E HA -0.229 4.117 4.350 -0.006 0.000 0.190 182 E C 2.027 178.604 176.600 -0.038 0.000 0.982 182 E CA 1.168 57.565 56.400 -0.006 0.000 0.803 182 E CB 0.171 29.876 29.700 0.008 0.000 0.755 182 E HN 0.588 nan 8.360 nan 0.000 0.453 183 E N -0.058 120.105 120.200 -0.061 0.000 2.285 183 E HA -0.103 4.243 4.350 -0.006 0.000 0.194 183 E C 1.567 178.097 176.600 -0.117 0.000 0.997 183 E CA 1.488 57.846 56.400 -0.070 0.000 0.845 183 E CB -0.083 29.593 29.700 -0.041 0.000 0.782 183 E HN 0.155 nan 8.360 nan 0.000 0.491 184 T N -2.783 111.648 114.554 -0.205 0.000 3.107 184 T HA 0.298 4.644 4.350 -0.006 0.000 0.249 184 T C 1.373 176.006 174.700 -0.112 0.000 1.096 184 T CA 0.191 62.165 62.100 -0.210 0.000 1.012 184 T CB 0.234 68.861 68.868 -0.401 0.000 0.977 184 T HN 0.332 nan 8.240 nan 0.000 0.527 185 G N 0.969 109.723 108.800 -0.077 0.000 2.366 185 G HA2 -0.200 3.757 3.960 -0.006 0.000 0.299 185 G HA3 -0.200 3.757 3.960 -0.006 0.000 0.299 185 G C -0.018 174.866 174.900 -0.027 0.000 1.020 185 G CA 0.319 45.396 45.100 -0.039 0.000 1.026 185 G HN 0.702 nan 8.290 nan 0.000 0.512 186 S N -0.869 114.816 115.700 -0.024 0.000 2.638 186 S HA 0.657 5.123 4.470 -0.006 0.000 0.302 186 S C -0.130 174.492 174.600 0.036 0.000 1.096 186 S CA -0.811 57.392 58.200 0.005 0.000 0.953 186 S CB 2.167 65.370 63.200 0.005 0.000 1.107 186 S HN 0.425 nan 8.310 nan 0.000 0.503 187 E N 0.725 120.951 120.200 0.043 0.000 2.191 187 E HA 0.611 4.957 4.350 -0.006 0.000 0.274 187 E C -0.744 175.888 176.600 0.052 0.000 0.948 187 E CA -0.750 55.676 56.400 0.044 0.000 0.802 187 E CB 1.713 31.431 29.700 0.030 0.000 1.137 187 E HN 0.662 nan 8.360 nan 0.000 0.397 188 A N 1.893 124.729 122.820 0.027 0.000 2.363 188 A HA 0.530 4.846 4.320 -0.006 0.000 0.270 188 A C 0.035 177.639 177.584 0.033 0.000 1.121 188 A CA -0.290 51.733 52.037 -0.023 0.000 0.800 188 A CB 0.536 19.454 19.000 -0.138 0.000 1.052 188 A HN 0.663 nan 8.150 nan 0.000 0.493 189 A N 4.370 127.256 122.820 0.111 0.000 2.524 189 A HA 0.510 4.826 4.320 -0.006 0.000 0.250 189 A C -2.193 175.497 177.584 0.178 0.000 1.078 189 A CA -0.925 51.211 52.037 0.165 0.000 0.761 189 A CB -0.703 18.494 19.000 0.329 0.000 1.012 189 A HN 0.629 nan 8.150 nan 0.000 0.500 190 P HA 0.156 nan 4.420 nan 0.000 0.267 190 P C 0.976 178.367 177.300 0.153 0.000 1.200 190 P CA 0.570 63.704 63.100 0.056 0.000 0.772 190 P CB 0.691 32.383 31.700 -0.013 0.000 0.855 191 A N 4.210 127.107 122.820 0.128 0.000 1.948 191 A HA -0.254 4.062 4.320 -0.006 0.000 0.220 191 A C 1.814 179.527 177.584 0.215 0.000 1.177 191 A CA 1.983 54.123 52.037 0.173 0.000 0.636 191 A CB -1.141 17.913 19.000 0.091 0.000 0.815 191 A HN 0.709 nan 8.150 nan 0.000 0.449 192 K N -0.596 119.852 120.400 0.079 0.000 2.442 192 K HA -0.131 4.185 4.320 -0.006 0.000 0.198 192 K C 1.553 178.097 176.600 -0.092 0.000 1.044 192 K CA 1.526 57.819 56.287 0.010 0.000 0.948 192 K CB -0.839 31.645 32.500 -0.026 0.000 0.762 192 K HN 0.447 nan 8.250 nan 0.000 0.472 193 C N 0.528 119.683 119.300 -0.242 0.000 2.448 193 C HA 0.157 4.613 4.460 -0.006 0.000 0.280 193 C C 0.677 175.294 174.990 -0.622 0.000 1.398 193 C CA -0.326 58.218 59.018 -0.790 0.000 1.774 193 C CB -1.105 25.576 27.740 -1.766 0.000 1.888 193 C HN 0.302 nan 8.230 nan 0.000 0.519 194 F N 0.584 120.451 119.950 -0.139 0.000 2.422 194 F HA 0.294 4.818 4.527 -0.004 0.000 0.333 194 F C 0.579 176.372 175.800 -0.013 0.000 1.095 194 F CA -0.696 57.296 58.000 -0.013 0.000 1.038 194 F CB 0.684 39.645 39.000 -0.065 0.000 1.156 194 F HN -0.205 nan 8.300 nan 0.000 0.483 195 K N 3.590 124.078 120.400 0.146 0.000 2.155 195 K HA 0.164 4.480 4.320 -0.006 0.000 0.240 195 K C -0.839 175.782 176.600 0.034 0.000 1.193 195 K CA -0.101 56.229 56.287 0.072 0.000 1.104 195 K CB -0.158 32.349 32.500 0.013 0.000 1.558 195 K HN 0.540 nan 8.250 nan 0.000 0.313 196 Q N 0.729 120.571 119.800 0.071 0.000 2.456 196 Q HA 0.377 4.714 4.340 -0.006 0.000 0.284 196 Q C -0.992 175.118 176.000 0.184 0.000 1.061 196 Q CA -0.801 55.034 55.803 0.053 0.000 0.799 196 Q CB 1.919 30.549 28.738 -0.179 0.000 1.445 196 Q HN 0.528 nan 8.270 nan 0.000 0.411 197 A N 1.139 124.132 122.820 0.288 0.000 2.425 197 A HA 0.081 4.397 4.320 -0.006 0.000 0.242 197 A C 1.068 178.845 177.584 0.322 0.000 1.077 197 A CA 0.215 52.416 52.037 0.274 0.000 0.781 197 A CB 0.251 19.409 19.000 0.263 0.000 1.020 197 A HN 0.749 nan 8.150 nan 0.000 0.494 198 Q N 0.519 120.441 119.800 0.204 0.000 2.096 198 Q HA -0.144 4.193 4.340 -0.006 0.000 0.204 198 Q C -0.154 175.931 176.000 0.143 0.000 0.982 198 Q CA 1.158 57.061 55.803 0.167 0.000 0.850 198 Q CB -0.190 28.607 28.738 0.099 0.000 0.901 198 Q HN 0.739 nan 8.270 nan 0.000 0.422 199 N N 1.080 119.834 118.700 0.089 0.000 2.362 199 N HA 0.315 5.051 4.740 -0.006 0.000 0.298 199 N C -2.711 172.758 175.510 -0.069 0.000 1.048 199 N CA -1.709 51.318 53.050 -0.038 0.000 0.858 199 N CB 1.292 39.754 38.487 -0.041 0.000 1.218 199 N HN -0.135 nan 8.380 nan 0.000 0.488 200 P HA 0.094 nan 4.420 nan 0.000 0.264 200 P C -2.272 174.958 177.300 -0.116 0.000 1.193 200 P CA -0.475 62.340 63.100 -0.475 0.000 0.763 200 P CB -0.152 30.944 31.700 -1.008 0.000 0.810 201 P HA 0.061 nan 4.420 nan 0.000 0.271 201 P C -0.421 176.910 177.300 0.051 0.000 1.216 201 P CA -0.009 63.142 63.100 0.086 0.000 0.776 201 P CB 0.622 32.417 31.700 0.159 0.000 0.881 202 N N 2.060 120.785 118.700 0.042 0.000 2.458 202 N HA -0.005 4.732 4.740 -0.006 0.000 0.258 202 N C 0.330 175.886 175.510 0.076 0.000 1.219 202 N CA -0.025 53.046 53.050 0.035 0.000 0.902 202 N CB 0.133 38.633 38.487 0.020 0.000 1.076 202 N HN 0.386 nan 8.380 nan 0.000 0.455 203 N N 2.010 120.757 118.700 0.078 0.000 2.546 203 N HA 0.104 4.840 4.740 -0.006 0.000 0.238 203 N C -0.922 174.656 175.510 0.114 0.000 0.984 203 N CA -0.299 52.835 53.050 0.139 0.000 0.935 203 N CB 0.577 39.134 38.487 0.115 0.000 1.122 203 N HN 0.493 nan 8.380 nan 0.000 0.510 204 D N 2.380 122.835 120.400 0.091 0.000 2.368 204 D HA 0.057 4.694 4.640 -0.006 0.000 0.218 204 D C -0.158 176.083 176.300 -0.098 0.000 1.112 204 D CA 0.038 54.019 54.000 -0.032 0.000 0.834 204 D CB 0.258 40.992 40.800 -0.111 0.000 0.953 204 D HN 0.375 nan 8.370 nan 0.000 0.505 205 F N 1.629 121.517 119.950 -0.103 0.000 2.418 205 F HA 0.171 4.693 4.527 -0.008 0.000 0.341 205 F C 1.212 176.964 175.800 -0.079 0.000 1.120 205 F CA -0.057 57.872 58.000 -0.120 0.000 1.232 205 F CB 0.783 39.686 39.000 -0.161 0.000 1.175 205 F HN -0.476 nan 8.300 nan 0.000 0.569 206 K N 3.005 123.458 120.400 0.089 0.000 2.259 206 K HA 0.465 4.782 4.320 -0.006 0.000 0.249 206 K C -0.540 176.085 176.600 0.042 0.000 0.942 206 K CA -0.809 55.504 56.287 0.043 0.000 0.816 206 K CB 2.126 34.629 32.500 0.004 0.000 1.155 206 K HN 0.498 nan 8.250 nan 0.000 0.428 207 I N 1.332 121.911 120.570 0.015 0.000 2.741 207 I HA -0.043 4.123 4.170 -0.006 0.000 0.288 207 I C 1.395 177.513 176.117 0.002 0.000 1.192 207 I CA 1.546 62.843 61.300 -0.005 0.000 1.426 207 I CB 0.041 38.031 38.000 -0.017 0.000 1.367 207 I HN 0.989 nan 8.210 nan 0.000 0.563 208 G N 4.940 113.741 108.800 0.001 0.000 2.259 208 G HA2 -0.239 3.718 3.960 -0.006 0.000 0.217 208 G HA3 -0.239 3.718 3.960 -0.006 0.000 0.217 208 G C 0.386 175.303 174.900 0.028 0.000 1.001 208 G CA -0.547 44.559 45.100 0.010 0.000 0.627 208 G HN 0.469 nan 8.290 nan 0.000 0.501 209 M N 1.707 121.334 119.600 0.045 0.000 2.248 209 M HA 0.280 4.756 4.480 -0.006 0.000 0.345 209 M C 0.552 176.912 176.300 0.099 0.000 1.243 209 M CA 0.715 56.060 55.300 0.075 0.000 1.090 209 M CB 0.517 33.180 32.600 0.104 0.000 1.683 209 M HN 0.080 nan 8.290 nan 0.000 0.450 210 K N 4.567 125.033 120.400 0.110 0.000 2.123 210 K HA 0.707 5.023 4.320 -0.006 0.000 0.259 210 K C -0.834 175.887 176.600 0.202 0.000 0.960 210 K CA -0.776 55.589 56.287 0.130 0.000 0.872 210 K CB 1.500 34.062 32.500 0.103 0.000 1.079 210 K HN 0.454 nan 8.250 nan 0.000 0.440 211 L N -1.536 119.820 121.223 0.221 0.000 2.654 211 L HA 0.552 4.889 4.340 -0.006 0.000 0.257 211 L C -0.954 176.057 176.870 0.234 0.000 1.093 211 L CA -0.964 54.058 54.840 0.304 0.000 0.903 211 L CB 0.613 42.973 42.059 0.501 0.000 1.520 211 L HN 0.589 nan 8.230 nan 0.000 0.402 212 E N 0.425 120.764 120.200 0.231 0.000 2.166 212 E HA 0.783 5.129 4.350 -0.006 0.000 0.275 212 E C -0.819 175.913 176.600 0.220 0.000 0.941 212 E CA -0.634 55.890 56.400 0.206 0.000 0.784 212 E CB 2.185 32.000 29.700 0.191 0.000 1.115 212 E HN 0.830 nan 8.360 nan 0.000 0.399 213 A N 3.380 126.328 122.820 0.213 0.000 2.498 213 A HA 0.500 4.816 4.320 -0.006 0.000 0.298 213 A C -0.836 176.837 177.584 0.147 0.000 1.075 213 A CA -0.758 51.411 52.037 0.221 0.000 0.714 213 A CB 0.929 20.136 19.000 0.345 0.000 1.299 213 A HN 0.584 nan 8.150 nan 0.000 0.407 214 L N 1.750 123.030 121.223 0.095 0.000 2.455 214 L HA 0.109 4.445 4.340 -0.006 0.000 0.272 214 L C 0.062 176.862 176.870 -0.116 0.000 1.174 214 L CA -0.350 54.491 54.840 0.001 0.000 0.869 214 L CB 0.434 42.487 42.059 -0.009 0.000 1.130 214 L HN 0.733 nan 8.230 nan 0.000 0.474 215 D N 5.837 126.159 120.400 -0.130 0.000 2.382 215 D HA 0.058 4.694 4.640 -0.006 0.000 0.259 215 D C -1.603 174.527 176.300 -0.284 0.000 1.224 215 D CA -1.765 52.103 54.000 -0.219 0.000 0.894 215 D CB 1.432 42.147 40.800 -0.141 0.000 1.127 215 D HN 0.210 nan 8.370 nan 0.000 0.487 216 P HA -0.081 nan 4.420 nan 0.000 0.219 216 P C 0.750 177.929 177.300 -0.201 0.000 1.146 216 P CA 1.050 63.939 63.100 -0.352 0.000 0.808 216 P CB 0.248 31.669 31.700 -0.466 0.000 0.779 217 R N -2.180 118.215 120.500 -0.175 0.000 2.300 217 R HA 0.151 4.487 4.340 -0.006 0.000 0.199 217 R C 0.335 176.577 176.300 -0.096 0.000 0.920 217 R CA 0.238 56.272 56.100 -0.110 0.000 1.046 217 R CB -0.166 30.084 30.300 -0.083 0.000 0.984 217 R HN 0.055 nan 8.270 nan 0.000 0.493 218 N N -0.214 118.420 118.700 -0.110 0.000 2.747 218 N HA -0.015 4.721 4.740 -0.006 0.000 0.262 218 N C 0.192 175.646 175.510 -0.092 0.000 1.261 218 N CA -0.223 52.772 53.050 -0.092 0.000 0.809 218 N CB 1.591 40.026 38.487 -0.088 0.000 1.450 218 N HN -0.092 nan 8.380 nan 0.000 0.560 219 V N 0.620 120.485 119.914 -0.082 0.000 3.444 219 V HA -0.002 4.114 4.120 -0.006 0.000 0.271 219 V C 1.833 177.898 176.094 -0.048 0.000 1.188 219 V CA 1.662 63.919 62.300 -0.072 0.000 1.168 219 V CB -1.289 30.496 31.823 -0.064 0.000 0.810 219 V HN 0.690 nan 8.190 nan 0.000 0.500 220 T N -2.696 111.828 114.554 -0.050 0.000 3.023 220 T HA 0.061 4.407 4.350 -0.006 0.000 0.266 220 T C 1.053 175.729 174.700 -0.041 0.000 1.093 220 T CA 0.870 62.947 62.100 -0.039 0.000 1.129 220 T CB -0.332 68.511 68.868 -0.041 0.000 0.899 220 T HN 0.460 nan 8.240 nan 0.000 0.491 221 S N 1.868 117.533 115.700 -0.059 0.000 2.513 221 S HA 0.455 4.922 4.470 -0.006 0.000 0.276 221 S C -0.117 174.462 174.600 -0.035 0.000 1.254 221 S CA -0.611 57.550 58.200 -0.066 0.000 1.053 221 S CB 1.171 64.303 63.200 -0.113 0.000 0.958 221 S HN 0.430 nan 8.310 nan 0.000 0.491 222 T N 3.447 117.998 114.554 -0.006 0.000 2.744 222 T HA 0.436 4.782 4.350 -0.006 0.000 0.291 222 T C -0.176 174.552 174.700 0.047 0.000 0.957 222 T CA -0.375 61.751 62.100 0.044 0.000 1.002 222 T CB -0.057 68.858 68.868 0.078 0.000 0.919 222 T HN 0.617 nan 8.240 nan 0.000 0.468 223 C N 3.337 122.681 119.300 0.073 0.000 2.848 223 C HA 0.571 5.027 4.460 -0.006 0.000 0.317 223 C C 0.087 175.181 174.990 0.174 0.000 1.260 223 C CA -1.203 57.871 59.018 0.094 0.000 1.656 223 C CB 1.050 28.808 27.740 0.031 0.000 2.174 223 C HN 0.671 nan 8.230 nan 0.000 0.479 224 I N 2.559 123.267 120.570 0.229 0.000 2.471 224 I HA 0.415 4.582 4.170 -0.006 0.000 0.286 224 I C 0.639 176.881 176.117 0.208 0.000 1.079 224 I CA 0.582 62.017 61.300 0.225 0.000 1.398 224 I CB -0.039 38.111 38.000 0.250 0.000 1.403 224 I HN 0.845 nan 8.210 nan 0.000 0.530 225 A N 5.648 128.576 122.820 0.180 0.000 2.380 225 A HA 0.828 5.144 4.320 -0.006 0.000 0.315 225 A C -0.219 177.414 177.584 0.082 0.000 1.101 225 A CA -0.454 51.663 52.037 0.134 0.000 0.771 225 A CB 1.354 20.433 19.000 0.132 0.000 1.287 225 A HN 0.643 nan 8.150 nan 0.000 0.436 226 T N 0.989 115.558 114.554 0.024 0.000 2.856 226 T HA 0.463 4.809 4.350 -0.006 0.000 0.283 226 T C -0.275 174.375 174.700 -0.083 0.000 1.008 226 T CA -0.365 61.736 62.100 0.002 0.000 0.997 226 T CB 1.398 70.277 68.868 0.018 0.000 0.992 226 T HN 0.483 nan 8.240 nan 0.000 0.454 227 V N 4.234 124.108 119.914 -0.066 0.000 2.446 227 V HA 0.065 4.181 4.120 -0.006 0.000 0.276 227 V C 1.406 177.426 176.094 -0.125 0.000 1.030 227 V CA 0.168 62.390 62.300 -0.129 0.000 1.033 227 V CB 0.425 32.215 31.823 -0.055 0.000 0.993 227 V HN 0.871 nan 8.190 nan 0.000 0.477 228 V N 1.971 121.767 119.914 -0.197 0.000 3.578 228 V HA 0.741 4.858 4.120 -0.006 0.000 0.290 228 V C 0.688 176.682 176.094 -0.166 0.000 1.376 228 V CA 0.622 62.829 62.300 -0.156 0.000 1.083 228 V CB 0.056 31.789 31.823 -0.149 0.000 0.911 228 V HN 0.913 nan 8.190 nan 0.000 0.433 229 G N -0.792 107.878 108.800 -0.218 0.000 2.579 229 G HA2 0.568 4.524 3.960 -0.006 0.000 0.292 229 G HA3 0.568 4.524 3.960 -0.006 0.000 0.292 229 G C -1.923 172.881 174.900 -0.161 0.000 1.484 229 G CA -0.271 44.726 45.100 -0.172 0.000 0.813 229 G HN 0.308 nan 8.290 nan 0.000 0.515 230 V N 0.683 120.582 119.914 -0.026 0.000 2.709 230 V HA 0.813 4.929 4.120 -0.006 0.000 0.308 230 V C -1.073 175.101 176.094 0.134 0.000 1.062 230 V CA -0.756 61.567 62.300 0.039 0.000 0.901 230 V CB 1.827 33.670 31.823 0.033 0.000 1.003 230 V HN 0.861 nan 8.190 nan 0.000 0.425 231 L N 4.092 125.450 121.223 0.225 0.000 2.580 231 L HA 0.811 5.148 4.340 -0.006 0.000 0.266 231 L C 0.480 177.463 176.870 0.187 0.000 0.955 231 L CA 1.281 56.208 54.840 0.145 0.000 0.886 231 L CB 1.439 43.558 42.059 0.099 0.000 1.263 231 L HN 0.995 nan 8.230 nan 0.000 0.406 232 G N 3.373 112.233 108.800 0.101 0.000 2.672 232 G HA2 -0.358 3.598 3.960 -0.006 0.000 0.324 232 G HA3 -0.358 3.598 3.960 -0.006 0.000 0.324 232 G C 0.650 175.628 174.900 0.130 0.000 1.286 232 G CA 0.484 45.659 45.100 0.126 0.000 1.004 232 G HN 0.763 nan 8.290 nan 0.000 0.548 233 S N 1.810 117.606 115.700 0.159 0.000 2.660 233 S HA 0.278 4.744 4.470 -0.006 0.000 0.227 233 S C 0.930 175.640 174.600 0.183 0.000 0.948 233 S CA 0.333 58.631 58.200 0.163 0.000 0.948 233 S CB -0.057 63.274 63.200 0.219 0.000 0.779 233 S HN 0.546 nan 8.310 nan 0.000 0.487 234 R N 0.716 121.348 120.500 0.220 0.000 2.732 234 R HA 0.636 4.972 4.340 -0.006 0.000 0.278 234 R C -1.004 175.389 176.300 0.154 0.000 0.976 234 R CA -0.678 55.572 56.100 0.250 0.000 0.963 234 R CB 1.213 31.781 30.300 0.446 0.000 1.150 234 R HN 0.136 nan 8.270 nan 0.000 0.478 235 L N 1.596 122.820 121.223 0.001 0.000 2.341 235 L HA 0.535 4.871 4.340 -0.006 0.000 0.278 235 L C 0.140 176.717 176.870 -0.488 0.000 1.005 235 L CA -0.823 53.868 54.840 -0.249 0.000 0.818 235 L CB 1.896 43.695 42.059 -0.432 0.000 1.259 235 L HN 0.387 nan 8.230 nan 0.000 0.418 236 R N 3.472 123.448 120.500 -0.874 0.000 2.234 236 R HA 0.629 4.965 4.340 -0.006 0.000 0.324 236 R C -1.338 174.467 176.300 -0.825 0.000 1.054 236 R CA -0.349 54.935 56.100 -1.359 0.000 0.912 236 R CB 0.591 29.943 30.300 -1.580 0.000 1.030 236 R HN 0.591 nan 8.270 nan 0.000 0.455 237 L N 4.134 124.796 121.223 -0.936 0.000 2.342 237 L HA 0.612 4.948 4.340 -0.006 0.000 0.271 237 L C -0.162 176.295 176.870 -0.687 0.000 1.008 237 L CA -0.941 53.389 54.840 -0.851 0.000 0.818 237 L CB 2.085 43.424 42.059 -1.200 0.000 1.296 237 L HN 0.579 nan 8.230 nan 0.000 0.427 238 R N 2.338 122.647 120.500 -0.320 0.000 2.575 238 R HA 0.583 4.920 4.340 -0.006 0.000 0.293 238 R C -1.551 174.785 176.300 0.060 0.000 0.983 238 R CA -0.682 55.372 56.100 -0.077 0.000 0.887 238 R CB 1.538 31.805 30.300 -0.056 0.000 1.184 238 R HN 0.569 nan 8.270 nan 0.000 0.445 239 L N 3.804 125.137 121.223 0.182 0.000 2.319 239 L HA 0.236 4.572 4.340 -0.006 0.000 0.280 239 L C -0.260 176.726 176.870 0.194 0.000 1.099 239 L CA -0.457 54.503 54.840 0.200 0.000 0.828 239 L CB 0.946 43.125 42.059 0.200 0.000 1.150 239 L HN 0.598 nan 8.230 nan 0.000 0.442 240 D N 2.593 123.130 120.400 0.228 0.000 2.525 240 D HA 0.261 4.897 4.640 -0.006 0.000 0.235 240 D C 1.114 177.661 176.300 0.412 0.000 1.137 240 D CA 1.600 55.786 54.000 0.309 0.000 0.868 240 D CB 0.691 41.694 40.800 0.338 0.000 1.180 240 D HN 0.812 nan 8.370 nan 0.000 0.465 241 G N 1.118 110.180 108.800 0.437 0.000 2.179 241 G HA2 -0.310 3.646 3.960 -0.006 0.000 0.260 241 G HA3 -0.310 3.646 3.960 -0.006 0.000 0.260 241 G C 0.845 175.901 174.900 0.261 0.000 0.977 241 G CA 0.836 46.168 45.100 0.386 0.000 0.641 241 G HN 0.669 nan 8.290 nan 0.000 0.533 242 S N -0.051 115.769 115.700 0.200 0.000 3.798 242 S HA 0.708 5.174 4.470 -0.006 0.000 0.185 242 S C 0.207 174.854 174.600 0.078 0.000 0.882 242 S CA 0.957 59.233 58.200 0.126 0.000 1.488 242 S CB 0.798 64.070 63.200 0.119 0.000 0.639 242 S HN 1.193 nan 8.310 nan 0.000 0.687 243 D N -0.875 119.568 120.400 0.072 0.000 2.626 243 D HA 0.499 5.136 4.640 -0.006 0.000 0.278 243 D C -0.290 176.041 176.300 0.053 0.000 1.211 243 D CA -0.196 53.835 54.000 0.051 0.000 0.903 243 D CB 1.181 42.002 40.800 0.035 0.000 1.408 243 D HN 0.419 nan 8.370 nan 0.000 0.454 244 S N -1.188 114.536 115.700 0.040 0.000 2.572 244 S HA 0.055 4.522 4.470 -0.006 0.000 0.228 244 S C 0.467 175.088 174.600 0.036 0.000 0.963 244 S CA -0.316 57.904 58.200 0.034 0.000 0.939 244 S CB -0.075 63.140 63.200 0.025 0.000 0.804 244 S HN 0.384 nan 8.310 nan 0.000 0.480 245 Q N 1.321 121.147 119.800 0.044 0.000 2.247 245 Q HA 0.349 4.685 4.340 -0.006 0.000 0.211 245 Q C -0.031 176.006 176.000 0.062 0.000 0.861 245 Q CA 0.145 55.975 55.803 0.047 0.000 0.949 245 Q CB 0.131 28.891 28.738 0.036 0.000 1.115 245 Q HN 0.550 nan 8.270 nan 0.000 0.507 246 N N 1.237 119.984 118.700 0.078 0.000 2.451 246 N HA 0.070 4.806 4.740 -0.006 0.000 0.271 246 N C -0.892 174.725 175.510 0.178 0.000 1.410 246 N CA -0.057 53.056 53.050 0.106 0.000 0.884 246 N CB 1.083 39.620 38.487 0.083 0.000 1.332 246 N HN 0.051 nan 8.380 nan 0.000 0.498 247 D N 1.263 121.740 120.400 0.128 0.000 2.400 247 D HA 0.129 4.765 4.640 -0.006 0.000 0.238 247 D C 0.213 176.620 176.300 0.178 0.000 1.157 247 D CA 0.722 54.760 54.000 0.064 0.000 0.889 247 D CB 0.512 41.257 40.800 -0.093 0.000 1.199 247 D HN 0.189 nan 8.370 nan 0.000 0.436 248 F N -1.654 118.222 119.950 -0.123 0.000 2.626 248 F HA 0.704 5.228 4.527 -0.005 0.000 0.311 248 F C -1.633 174.061 175.800 -0.178 0.000 1.088 248 F CA -1.544 56.441 58.000 -0.026 0.000 0.949 248 F CB 0.866 39.877 39.000 0.018 0.000 1.322 248 F HN 0.130 nan 8.300 nan 0.000 0.461 249 W N 2.276 123.638 121.300 0.103 0.000 2.475 249 W HA 0.769 5.424 4.660 -0.009 0.000 0.317 249 W C -0.493 176.073 176.519 0.078 0.000 1.046 249 W CA -0.525 56.831 57.345 0.018 0.000 1.215 249 W CB 1.648 31.141 29.460 0.056 0.000 1.335 249 W HN 0.265 nan 8.180 nan 0.000 0.471 250 R N 3.084 123.691 120.500 0.178 0.000 2.628 250 R HA 0.501 4.837 4.340 -0.006 0.000 0.288 250 R C -0.696 175.663 176.300 0.098 0.000 0.980 250 R CA -1.341 54.844 56.100 0.143 0.000 0.891 250 R CB 1.784 32.137 30.300 0.088 0.000 1.188 250 R HN 0.540 nan 8.270 nan 0.000 0.450 251 L N 1.758 123.061 121.223 0.133 0.000 2.467 251 L HA 0.028 4.364 4.340 -0.006 0.000 0.270 251 L C 2.026 178.916 176.870 0.032 0.000 1.205 251 L CA -0.180 54.739 54.840 0.132 0.000 0.828 251 L CB 0.650 42.831 42.059 0.203 0.000 1.101 251 L HN 0.518 nan 8.230 nan 0.000 0.479 252 V N -1.677 118.244 119.914 0.011 0.000 3.026 252 V HA -0.147 3.969 4.120 -0.006 0.000 0.265 252 V C 1.047 177.195 176.094 0.090 0.000 1.121 252 V CA 1.533 63.801 62.300 -0.054 0.000 1.142 252 V CB -0.865 30.984 31.823 0.044 0.000 0.730 252 V HN 1.001 nan 8.190 nan 0.000 0.503 253 D N -0.084 120.390 120.400 0.123 0.000 2.424 253 D HA 0.159 4.795 4.640 -0.006 0.000 0.220 253 D C 0.824 177.182 176.300 0.096 0.000 1.150 253 D CA 0.207 54.288 54.000 0.135 0.000 0.831 253 D CB 0.011 40.904 40.800 0.155 0.000 0.981 253 D HN 0.413 nan 8.370 nan 0.000 0.500 254 S N 0.130 115.873 115.700 0.072 0.000 2.549 254 S HA 0.143 4.610 4.470 -0.006 0.000 0.283 254 S C 1.461 176.053 174.600 -0.015 0.000 1.320 254 S CA 0.116 58.340 58.200 0.039 0.000 1.058 254 S CB 0.680 63.906 63.200 0.044 0.000 0.882 254 S HN 0.347 nan 8.310 nan 0.000 0.498 255 T N 1.596 116.140 114.554 -0.018 0.000 3.148 255 T HA 0.169 4.516 4.350 -0.006 0.000 0.253 255 T C 0.784 175.435 174.700 -0.081 0.000 1.134 255 T CA 0.388 62.457 62.100 -0.051 0.000 1.051 255 T CB -0.206 68.686 68.868 0.039 0.000 0.959 255 T HN 0.771 nan 8.240 nan 0.000 0.525 256 E N 1.098 121.267 120.200 -0.052 0.000 2.474 256 E HA 0.278 4.624 4.350 -0.006 0.000 0.195 256 E C 0.536 177.130 176.600 -0.009 0.000 1.039 256 E CA -0.123 56.286 56.400 0.016 0.000 0.881 256 E CB 0.201 29.933 29.700 0.052 0.000 0.970 256 E HN 0.770 nan 8.360 nan 0.000 0.486 257 I N -2.078 118.379 120.570 -0.188 0.000 2.569 257 I HA 0.570 4.737 4.170 -0.006 0.000 0.296 257 I C -0.852 174.965 176.117 -0.500 0.000 1.028 257 I CA -1.013 60.238 61.300 -0.082 0.000 1.082 257 I CB 1.504 39.588 38.000 0.140 0.000 1.264 257 I HN -0.200 nan 8.210 nan 0.000 0.429 258 H N 2.871 121.874 119.070 -0.112 0.000 3.008 258 H HA 0.738 5.290 4.556 -0.006 0.000 0.354 258 H C -0.453 174.460 175.328 -0.692 0.000 1.252 258 H CA -0.534 55.122 56.048 -0.652 0.000 1.117 258 H CB 1.798 31.152 29.762 -0.681 0.000 1.857 258 H HN 0.956 nan 8.280 nan 0.000 0.547 259 A N 1.318 123.612 122.820 -0.876 0.000 2.483 259 A HA 0.250 4.567 4.320 -0.006 0.000 0.238 259 A C 0.125 177.708 177.584 -0.001 0.000 1.070 259 A CA -0.259 51.602 52.037 -0.294 0.000 0.770 259 A CB -0.378 18.503 19.000 -0.197 0.000 1.008 259 A HN 0.601 nan 8.150 nan 0.000 0.497 260 I N 1.380 122.007 120.570 0.095 0.000 2.775 260 I HA 0.201 4.367 4.170 -0.006 0.000 0.290 260 I C 1.546 177.705 176.117 0.070 0.000 1.203 260 I CA 2.062 63.420 61.300 0.097 0.000 1.433 260 I CB 0.288 38.349 38.000 0.100 0.000 1.354 260 I HN 1.055 nan 8.210 nan 0.000 0.579 261 G N 3.776 112.616 108.800 0.067 0.000 2.232 261 G HA2 -0.288 3.668 3.960 -0.006 0.000 0.226 261 G HA3 -0.288 3.668 3.960 -0.006 0.000 0.226 261 G C 1.165 176.081 174.900 0.027 0.000 0.996 261 G CA 0.299 45.422 45.100 0.038 0.000 0.626 261 G HN 0.773 nan 8.290 nan 0.000 0.509 262 H N 0.433 119.472 119.070 -0.052 0.000 2.321 262 H HA -0.126 4.426 4.556 -0.006 0.000 0.300 262 H C 2.754 178.012 175.328 -0.117 0.000 1.087 262 H CA 2.393 58.375 56.048 -0.109 0.000 1.319 262 H CB -0.447 29.212 29.762 -0.171 0.000 1.379 262 H HN 0.582 nan 8.280 nan 0.000 0.501 263 C N 1.325 120.604 119.300 -0.035 0.000 2.393 263 C HA -0.172 4.285 4.460 -0.006 0.000 0.276 263 C C 2.869 177.791 174.990 -0.112 0.000 1.215 263 C CA 1.993 60.969 59.018 -0.070 0.000 1.743 263 C CB -1.095 26.664 27.740 0.033 0.000 2.044 263 C HN 0.781 nan 8.230 nan 0.000 0.464 264 E N 0.353 120.515 120.200 -0.064 0.000 2.031 264 E HA -0.297 4.049 4.350 -0.006 0.000 0.193 264 E C 2.285 178.833 176.600 -0.088 0.000 0.994 264 E CA 1.638 58.006 56.400 -0.054 0.000 0.800 264 E CB -0.453 29.234 29.700 -0.023 0.000 0.752 264 E HN 0.694 nan 8.360 nan 0.000 0.447 265 K N 0.296 120.629 120.400 -0.113 0.000 2.173 265 K HA -0.216 4.101 4.320 -0.006 0.000 0.207 265 K C 1.053 177.554 176.600 -0.165 0.000 1.046 265 K CA 2.034 58.244 56.287 -0.129 0.000 0.929 265 K CB -0.175 32.240 32.500 -0.142 0.000 0.720 265 K HN 0.150 nan 8.250 nan 0.000 0.453 266 N N -1.266 117.293 118.700 -0.235 0.000 2.322 266 N HA 0.102 4.838 4.740 -0.006 0.000 0.194 266 N C 0.283 175.716 175.510 -0.129 0.000 1.126 266 N CA 0.441 53.360 53.050 -0.218 0.000 0.845 266 N CB 1.148 39.427 38.487 -0.347 0.000 0.976 266 N HN 0.420 nan 8.380 nan 0.000 0.475 267 G N -0.727 108.015 108.800 -0.097 0.000 2.159 267 G HA2 -0.185 3.771 3.960 -0.006 0.000 0.227 267 G HA3 -0.185 3.771 3.960 -0.006 0.000 0.227 267 G C 0.332 175.204 174.900 -0.047 0.000 0.986 267 G CA -0.228 44.835 45.100 -0.060 0.000 0.651 267 G HN 0.507 nan 8.290 nan 0.000 0.523 268 G N -1.041 107.727 108.800 -0.054 0.000 2.552 268 G HA2 0.760 4.716 3.960 -0.006 0.000 0.318 268 G HA3 0.760 4.716 3.960 -0.006 0.000 0.318 268 G C -0.508 174.388 174.900 -0.008 0.000 1.240 268 G CA -0.544 44.538 45.100 -0.031 0.000 1.002 268 G HN 0.578 nan 8.290 nan 0.000 0.493 269 M N 0.017 119.625 119.600 0.013 0.000 2.395 269 M HA 0.482 4.958 4.480 -0.006 0.000 0.307 269 M C -0.599 175.743 176.300 0.070 0.000 1.091 269 M CA -0.497 54.830 55.300 0.045 0.000 0.919 269 M CB 2.001 34.631 32.600 0.049 0.000 1.662 269 M HN 0.325 nan 8.290 nan 0.000 0.440 270 L N 4.444 125.743 121.223 0.126 0.000 2.456 270 L HA 0.182 4.518 4.340 -0.006 0.000 0.272 270 L C 0.081 177.071 176.870 0.200 0.000 1.189 270 L CA -0.109 54.842 54.840 0.183 0.000 0.846 270 L CB 0.285 42.507 42.059 0.272 0.000 1.111 270 L HN 0.560 nan 8.230 nan 0.000 0.475 271 Q N 3.577 123.368 119.800 -0.015 0.000 2.297 271 Q HA 0.495 4.831 4.340 -0.006 0.000 0.268 271 Q C -2.359 173.016 176.000 -1.041 0.000 1.045 271 Q CA -2.054 53.512 55.803 -0.395 0.000 0.861 271 Q CB 1.708 30.270 28.738 -0.293 0.000 1.344 271 Q HN 0.308 nan 8.270 nan 0.000 0.452 272 P HA 0.122 nan 4.420 nan 0.000 0.269 272 P C -2.413 174.382 177.300 -0.841 0.000 1.209 272 P CA -1.015 60.891 63.100 -1.989 0.000 0.776 272 P CB -0.284 30.367 31.700 -1.748 0.000 0.876 273 P HA 0.055 nan 4.420 nan 0.000 0.272 273 P C 1.015 178.228 177.300 -0.146 0.000 1.230 273 P CA -0.334 62.636 63.100 -0.216 0.000 0.788 273 P CB 0.772 32.443 31.700 -0.049 0.000 0.949 274 L N 2.247 123.411 121.223 -0.099 0.000 2.079 274 L HA -0.029 4.307 4.340 -0.006 0.000 0.210 274 L C 2.096 178.960 176.870 -0.009 0.000 1.081 274 L CA 2.406 57.208 54.840 -0.063 0.000 0.752 274 L CB -1.199 40.823 42.059 -0.063 0.000 0.896 274 L HN 0.579 nan 8.230 nan 0.000 0.433 275 G N -1.422 107.387 108.800 0.014 0.000 3.327 275 G HA2 -0.078 3.879 3.960 -0.006 0.000 0.240 275 G HA3 -0.078 3.879 3.960 -0.006 0.000 0.240 275 G C 0.202 175.148 174.900 0.076 0.000 1.222 275 G CA -0.508 44.613 45.100 0.035 0.000 0.871 275 G HN 0.184 nan 8.290 nan 0.000 0.525 276 F N 1.690 121.581 119.950 -0.098 0.000 2.623 276 F HA 0.040 4.563 4.527 -0.007 0.000 0.383 276 F C 1.799 177.544 175.800 -0.091 0.000 1.077 276 F CA -1.088 56.839 58.000 -0.121 0.000 1.268 276 F CB 0.637 39.530 39.000 -0.178 0.000 1.053 276 F HN 0.191 nan 8.300 nan 0.000 0.571 277 C N 5.154 124.116 119.300 -0.564 0.000 2.576 277 C HA 0.310 4.767 4.460 -0.006 0.000 0.267 277 C C 0.644 175.289 174.990 -0.575 0.000 1.364 277 C CA -0.450 58.304 59.018 -0.440 0.000 1.723 277 C CB -1.915 25.679 27.740 -0.244 0.000 1.778 277 C HN 0.685 nan 8.230 nan 0.000 0.572 278 M N 1.596 120.528 119.600 -1.113 0.000 2.755 278 M HA 0.325 4.801 4.480 -0.006 0.000 0.298 278 M C -0.465 175.581 176.300 -0.424 0.000 1.251 278 M CA -0.456 54.421 55.300 -0.705 0.000 0.817 278 M CB 1.399 33.595 32.600 -0.673 0.000 1.760 278 M HN 0.302 nan 8.290 nan 0.000 0.473 279 N N 0.020 118.656 118.700 -0.107 0.000 2.503 279 N HA 0.374 5.110 4.740 -0.006 0.000 0.267 279 N C 0.645 176.299 175.510 0.239 0.000 1.214 279 N CA 0.007 53.089 53.050 0.053 0.000 0.959 279 N CB 1.160 39.672 38.487 0.041 0.000 1.142 279 N HN 0.719 nan 8.380 nan 0.000 0.455 280 A N 1.452 124.406 122.820 0.223 0.000 1.940 280 A HA -0.215 4.101 4.320 -0.006 0.000 0.219 280 A C 2.155 179.892 177.584 0.255 0.000 1.176 280 A CA 1.871 54.054 52.037 0.243 0.000 0.631 280 A CB -1.324 17.743 19.000 0.112 0.000 0.814 280 A HN 0.873 nan 8.150 nan 0.000 0.446 281 S N -0.902 114.911 115.700 0.188 0.000 2.555 281 S HA 0.002 4.469 4.470 -0.006 0.000 0.230 281 S C 1.515 176.232 174.600 0.194 0.000 0.978 281 S CA 1.119 59.417 58.200 0.164 0.000 0.934 281 S CB -0.303 62.960 63.200 0.106 0.000 0.766 281 S HN 0.371 nan 8.310 nan 0.000 0.533 282 S N 0.363 116.224 115.700 0.267 0.000 2.558 282 S HA 0.122 4.588 4.470 -0.006 0.000 0.217 282 S C 1.050 175.886 174.600 0.393 0.000 0.975 282 S CA -0.193 58.184 58.200 0.296 0.000 0.912 282 S CB -0.399 62.970 63.200 0.283 0.000 0.776 282 S HN 0.774 nan 8.310 nan 0.000 0.526 283 W N 3.350 124.760 121.300 0.183 0.000 2.332 283 W HA -0.111 4.545 4.660 -0.007 0.000 0.321 283 W C -1.777 174.783 176.519 0.068 0.000 1.219 283 W CA 1.385 58.740 57.345 0.016 0.000 1.277 283 W CB -1.417 27.933 29.460 -0.183 0.000 1.161 283 W HN 0.238 nan 8.180 nan 0.000 0.476 284 P HA -0.158 nan 4.420 nan 0.000 0.215 284 P C 1.754 178.899 177.300 -0.258 0.000 1.157 284 P CA 3.108 66.043 63.100 -0.277 0.000 0.874 284 P CB -0.849 30.820 31.700 -0.052 0.000 0.790 285 G N -1.809 106.931 108.800 -0.100 0.000 2.422 285 G HA2 -0.291 3.665 3.960 -0.006 0.000 0.218 285 G HA3 -0.291 3.665 3.960 -0.006 0.000 0.218 285 G C 1.577 176.430 174.900 -0.078 0.000 1.140 285 G CA 0.435 45.497 45.100 -0.064 0.000 0.775 285 G HN 0.229 nan 8.290 nan 0.000 0.545 286 Y N 0.646 120.843 120.300 -0.172 0.000 2.181 286 Y HA -0.016 4.530 4.550 -0.006 0.000 0.288 286 Y C 2.519 178.219 175.900 -0.333 0.000 1.146 286 Y CA 1.280 59.296 58.100 -0.141 0.000 1.164 286 Y CB -0.141 38.367 38.460 0.080 0.000 0.982 286 Y HN 0.107 nan 8.280 nan 0.000 0.515 287 L N -0.911 119.978 121.223 -0.556 0.000 2.012 287 L HA -0.321 4.015 4.340 -0.006 0.000 0.210 287 L C 2.386 179.063 176.870 -0.322 0.000 1.073 287 L CA 1.998 56.482 54.840 -0.594 0.000 0.748 287 L CB -0.793 40.770 42.059 -0.825 0.000 0.891 287 L HN 0.461 nan 8.230 nan 0.000 0.431 288 C N -0.213 118.926 119.300 -0.269 0.000 2.413 288 C HA -0.177 4.279 4.460 -0.006 0.000 0.276 288 C C 2.758 177.649 174.990 -0.166 0.000 1.248 288 C CA 0.642 59.556 59.018 -0.174 0.000 1.742 288 C CB -0.821 26.839 27.740 -0.134 0.000 2.017 288 C HN 0.440 nan 8.230 nan 0.000 0.481 289 K N 0.938 121.212 120.400 -0.210 0.000 2.057 289 K HA -0.113 4.203 4.320 -0.006 0.000 0.207 289 K C 1.836 178.305 176.600 -0.220 0.000 1.049 289 K CA 1.721 57.883 56.287 -0.209 0.000 0.931 289 K CB -0.409 31.939 32.500 -0.254 0.000 0.714 289 K HN 0.727 nan 8.250 nan 0.000 0.440 290 I N -1.646 118.748 120.570 -0.294 0.000 2.546 290 I HA -0.141 4.025 4.170 -0.006 0.000 0.255 290 I C 1.740 177.797 176.117 -0.100 0.000 1.163 290 I CA 1.151 62.330 61.300 -0.201 0.000 1.457 290 I CB -0.247 37.636 38.000 -0.195 0.000 1.092 290 I HN -0.033 nan 8.210 nan 0.000 0.434 291 L N 1.056 122.219 121.223 -0.099 0.000 2.492 291 L HA 0.099 4.435 4.340 -0.006 0.000 0.223 291 L C 0.691 177.534 176.870 -0.046 0.000 1.132 291 L CA 0.062 54.871 54.840 -0.052 0.000 0.850 291 L CB -0.709 41.322 42.059 -0.047 0.000 0.966 291 L HN 0.300 nan 8.230 nan 0.000 0.454 292 N N 1.982 120.643 118.700 -0.064 0.000 2.427 292 N HA -0.100 4.636 4.740 -0.006 0.000 0.269 292 N C 0.459 175.947 175.510 -0.036 0.000 1.235 292 N CA 0.625 53.645 53.050 -0.050 0.000 0.934 292 N CB -0.301 38.149 38.487 -0.061 0.000 1.121 292 N HN 0.186 nan 8.380 nan 0.000 0.480 293 N N 1.031 119.716 118.700 -0.024 0.000 2.708 293 N HA -0.258 4.478 4.740 -0.006 0.000 0.249 293 N C -0.838 174.666 175.510 -0.011 0.000 1.097 293 N CA 0.396 53.437 53.050 -0.016 0.000 0.710 293 N CB -0.533 37.944 38.487 -0.017 0.000 1.032 293 N HN 0.597 nan 8.380 nan 0.000 0.551 294 A N 0.826 123.641 122.820 -0.008 0.000 2.425 294 A HA 0.301 4.617 4.320 -0.006 0.000 0.249 294 A C 0.773 178.365 177.584 0.012 0.000 1.084 294 A CA -0.167 51.872 52.037 0.002 0.000 0.781 294 A CB 0.516 19.520 19.000 0.008 0.000 1.019 294 A HN 0.471 nan 8.150 nan 0.000 0.490 295 M N 3.657 123.266 119.600 0.016 0.000 2.307 295 M HA 0.338 4.815 4.480 -0.006 0.000 0.346 295 M C -0.362 175.961 176.300 0.039 0.000 1.552 295 M CA -0.025 55.287 55.300 0.020 0.000 1.116 295 M CB -0.128 32.481 32.600 0.015 0.000 1.889 295 M HN 0.675 nan 8.290 nan 0.000 0.460 296 V N 3.724 123.664 119.914 0.043 0.000 2.555 296 V HA 0.849 4.965 4.120 -0.006 0.000 0.302 296 V C -0.009 176.127 176.094 0.070 0.000 1.038 296 V CA -0.934 61.412 62.300 0.076 0.000 0.887 296 V CB 1.216 33.087 31.823 0.081 0.000 0.991 296 V HN 0.935 nan 8.190 nan 0.000 0.434 297 A N 6.898 129.789 122.820 0.119 0.000 2.491 297 A HA 0.620 4.936 4.320 -0.006 0.000 0.261 297 A C -1.873 175.804 177.584 0.156 0.000 1.101 297 A CA -0.952 51.112 52.037 0.044 0.000 0.772 297 A CB -0.536 18.499 19.000 0.059 0.000 1.043 297 A HN 0.878 nan 8.150 nan 0.000 0.501 298 P HA 0.095 nan 4.420 nan 0.000 0.274 298 P C 0.557 177.993 177.300 0.228 0.000 1.231 298 P CA -0.272 62.883 63.100 0.092 0.000 0.790 298 P CB 0.711 32.416 31.700 0.008 0.000 0.951 299 E N 2.103 122.426 120.200 0.206 0.000 2.204 299 E HA -0.232 4.114 4.350 -0.006 0.000 0.195 299 E C 1.109 177.878 176.600 0.282 0.000 0.990 299 E CA 1.046 57.588 56.400 0.238 0.000 0.821 299 E CB -0.327 29.416 29.700 0.072 0.000 0.750 299 E HN 0.514 nan 8.360 nan 0.000 0.477 300 E N 2.066 122.355 120.200 0.148 0.000 2.338 300 E HA -0.165 4.181 4.350 -0.006 0.000 0.197 300 E C 2.228 178.863 176.600 0.060 0.000 1.007 300 E CA 1.186 57.641 56.400 0.092 0.000 0.849 300 E CB -0.542 29.182 29.700 0.041 0.000 0.774 300 E HN 0.742 nan 8.360 nan 0.000 0.506 301 I N -2.930 117.629 120.570 -0.019 0.000 3.728 301 I HA 0.221 4.388 4.170 -0.006 0.000 0.307 301 I C 0.058 176.103 176.117 -0.121 0.000 1.276 301 I CA -0.497 60.680 61.300 -0.205 0.000 1.285 301 I CB -0.227 37.436 38.000 -0.562 0.000 1.038 301 I HN -0.298 nan 8.210 nan 0.000 0.445 302 F N 3.378 123.371 119.950 0.072 0.000 2.467 302 F HA 0.311 4.836 4.527 -0.004 0.000 0.362 302 F C 0.850 176.732 175.800 0.137 0.000 1.090 302 F CA 0.003 58.130 58.000 0.212 0.000 1.202 302 F CB 0.384 39.477 39.000 0.156 0.000 1.113 302 F HN 0.102 nan 8.300 nan 0.000 0.541 303 Q N 5.060 125.027 119.800 0.278 0.000 2.227 303 Q HA 0.336 4.672 4.340 -0.006 0.000 0.245 303 Q C -2.202 173.899 176.000 0.169 0.000 0.926 303 Q CA -1.990 53.927 55.803 0.190 0.000 0.895 303 Q CB 0.907 29.744 28.738 0.165 0.000 1.230 303 Q HN 0.314 nan 8.270 nan 0.000 0.450 304 P HA 0.021 nan 4.420 nan 0.000 0.272 304 P C -0.413 176.953 177.300 0.109 0.000 1.223 304 P CA -0.162 63.007 63.100 0.115 0.000 0.784 304 P CB 0.731 32.489 31.700 0.098 0.000 0.923 305 E N 3.454 123.711 120.200 0.093 0.000 2.351 305 E HA 0.104 4.450 4.350 -0.006 0.000 0.266 305 E C -1.708 174.942 176.600 0.083 0.000 1.031 305 E CA -1.778 54.672 56.400 0.083 0.000 0.911 305 E CB 0.070 29.812 29.700 0.069 0.000 0.986 305 E HN 0.285 nan 8.360 nan 0.000 0.446 306 P HA 0.139 nan 4.420 nan 0.000 0.269 306 P C -2.566 174.780 177.300 0.076 0.000 1.209 306 P CA -1.165 61.991 63.100 0.094 0.000 0.776 306 P CB -0.180 31.585 31.700 0.109 0.000 0.876 307 P HA 0.055 nan 4.420 nan 0.000 0.267 307 P C -0.111 177.229 177.300 0.067 0.000 1.200 307 P CA 0.241 63.380 63.100 0.065 0.000 0.772 307 P CB 0.312 32.051 31.700 0.064 0.000 0.855 308 E N 2.924 123.161 120.200 0.061 0.000 2.214 308 E HA 0.507 4.853 4.350 -0.006 0.000 0.274 308 E C -2.445 174.213 176.600 0.098 0.000 0.977 308 E CA -2.548 53.895 56.400 0.072 0.000 0.827 308 E CB 0.034 29.761 29.700 0.045 0.000 1.130 308 E HN 0.223 nan 8.360 nan 0.000 0.394 309 P HA -0.023 nan 4.420 nan 0.000 0.266 309 P C -0.176 177.236 177.300 0.186 0.000 1.195 309 P CA 0.117 63.298 63.100 0.135 0.000 0.768 309 P CB 0.573 32.359 31.700 0.144 0.000 0.838 310 E N 0.948 121.196 120.200 0.081 0.000 2.285 310 E HA -0.087 4.259 4.350 -0.006 0.000 0.194 310 E C 0.543 177.170 176.600 0.046 0.000 0.997 310 E CA 0.744 57.187 56.400 0.072 0.000 0.845 310 E CB 0.312 30.027 29.700 0.025 0.000 0.782 310 E HN 0.661 nan 8.360 nan 0.000 0.491 311 E N -0.319 119.822 120.200 -0.098 0.000 2.458 311 E HA 0.235 4.581 4.350 -0.006 0.000 0.278 311 E C -0.783 175.286 176.600 -0.886 0.000 1.004 311 E CA -0.992 55.206 56.400 -0.337 0.000 0.823 311 E CB 0.388 29.968 29.700 -0.200 0.000 1.396 311 E HN -0.242 nan 8.360 nan 0.000 0.463 312 N N 1.066 119.169 118.700 -0.995 0.000 2.399 312 N HA 0.058 4.795 4.740 -0.006 0.000 0.259 312 N C -0.356 174.926 175.510 -0.379 0.000 1.160 312 N CA -0.107 52.446 53.050 -0.829 0.000 0.946 312 N CB 0.512 38.755 38.487 -0.406 0.000 1.156 312 N HN 0.483 nan 8.380 nan 0.000 0.489 313 L N 3.861 124.852 121.223 -0.387 0.000 2.616 313 L HA 0.361 4.697 4.340 -0.006 0.000 0.229 313 L C -0.024 176.668 176.870 -0.297 0.000 1.110 313 L CA -0.054 54.596 54.840 -0.318 0.000 0.884 313 L CB -0.965 40.881 42.059 -0.355 0.000 1.115 313 L HN 0.366 nan 8.230 nan 0.000 0.481 314 F N 0.865 120.701 119.950 -0.189 0.000 2.553 314 F HA 0.206 4.729 4.527 -0.007 0.000 0.356 314 F C 1.027 176.768 175.800 -0.099 0.000 1.142 314 F CA 0.485 58.393 58.000 -0.154 0.000 1.322 314 F CB 0.285 39.185 39.000 -0.168 0.000 1.126 314 F HN -0.182 nan 8.300 nan 0.000 0.599 315 K N 1.432 121.906 120.400 0.123 0.000 2.375 315 K HA 0.441 4.757 4.320 -0.006 0.000 0.249 315 K C -0.994 175.641 176.600 0.059 0.000 0.942 315 K CA -0.954 55.370 56.287 0.062 0.000 0.806 315 K CB 2.040 34.554 32.500 0.024 0.000 1.227 315 K HN 0.267 nan 8.250 nan 0.000 0.430 316 V N 1.507 121.442 119.914 0.035 0.000 2.720 316 V HA 0.125 4.241 4.120 -0.006 0.000 0.307 316 V C 1.541 177.644 176.094 0.015 0.000 1.071 316 V CA 2.005 64.315 62.300 0.016 0.000 1.199 316 V CB 0.160 31.991 31.823 0.014 0.000 0.900 316 V HN 1.078 nan 8.190 nan 0.000 0.494 317 G N 3.253 112.057 108.800 0.006 0.000 2.234 317 G HA2 -0.206 3.750 3.960 -0.006 0.000 0.235 317 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.235 317 G C 0.183 175.100 174.900 0.029 0.000 0.997 317 G CA 0.094 45.201 45.100 0.012 0.000 0.623 317 G HN 0.652 nan 8.290 nan 0.000 0.514 318 Q N 0.951 120.776 119.800 0.042 0.000 2.352 318 Q HA 0.491 4.827 4.340 -0.006 0.000 0.260 318 Q C 0.210 176.259 176.000 0.081 0.000 0.976 318 Q CA 0.306 56.152 55.803 0.073 0.000 0.881 318 Q CB 0.757 29.563 28.738 0.113 0.000 1.235 318 Q HN 0.394 nan 8.270 nan 0.000 0.419 319 K N 2.062 122.523 120.400 0.102 0.000 2.095 319 K HA 0.622 4.938 4.320 -0.006 0.000 0.252 319 K C -0.730 175.898 176.600 0.047 0.000 0.977 319 K CA -0.556 55.810 56.287 0.132 0.000 0.900 319 K CB 0.909 33.599 32.500 0.316 0.000 1.060 319 K HN 0.367 nan 8.250 nan 0.000 0.449 320 L N -2.221 119.046 121.223 0.074 0.000 2.801 320 L HA 0.507 4.843 4.340 -0.006 0.000 0.264 320 L C -1.285 175.682 176.870 0.163 0.000 1.086 320 L CA -1.007 53.869 54.840 0.060 0.000 0.920 320 L CB 1.064 43.303 42.059 0.300 0.000 1.529 320 L HN 0.445 nan 8.230 nan 0.000 0.399 321 E N 0.221 120.524 120.200 0.171 0.000 2.156 321 E HA 0.780 5.126 4.350 -0.006 0.000 0.279 321 E C -1.019 175.751 176.600 0.284 0.000 0.965 321 E CA -0.768 55.798 56.400 0.276 0.000 0.789 321 E CB 1.907 31.776 29.700 0.282 0.000 1.098 321 E HN 0.859 nan 8.360 nan 0.000 0.397 322 A N 2.643 125.617 122.820 0.257 0.000 2.414 322 A HA 0.462 4.779 4.320 -0.006 0.000 0.306 322 A C -0.510 177.314 177.584 0.401 0.000 1.054 322 A CA -0.721 51.489 52.037 0.288 0.000 0.724 322 A CB 1.210 20.247 19.000 0.063 0.000 1.267 322 A HN 0.425 nan 8.150 nan 0.000 0.418 323 V N 2.351 122.479 119.914 0.358 0.000 2.599 323 V HA 0.044 4.161 4.120 -0.006 0.000 0.300 323 V C 0.383 176.650 176.094 0.289 0.000 1.034 323 V CA 0.184 62.620 62.300 0.227 0.000 1.115 323 V CB 0.870 32.778 31.823 0.141 0.000 0.934 323 V HN 0.901 nan 8.190 nan 0.000 0.485 324 D N 4.537 124.935 120.400 -0.003 0.000 2.336 324 D HA 0.113 4.749 4.640 -0.006 0.000 0.249 324 D C 1.036 177.287 176.300 -0.082 0.000 1.213 324 D CA -0.081 53.779 54.000 -0.235 0.000 0.870 324 D CB 0.915 41.354 40.800 -0.602 0.000 1.076 324 D HN 0.500 nan 8.370 nan 0.000 0.483 325 K N 2.569 122.970 120.400 0.001 0.000 2.362 325 K HA -0.078 4.238 4.320 -0.006 0.000 0.200 325 K C 1.317 177.901 176.600 -0.028 0.000 1.046 325 K CA 0.745 56.985 56.287 -0.079 0.000 0.952 325 K CB 0.381 32.720 32.500 -0.268 0.000 0.753 325 K HN 0.392 nan 8.250 nan 0.000 0.466 326 K N 0.332 120.737 120.400 0.008 0.000 2.365 326 K HA 0.043 4.359 4.320 -0.006 0.000 0.197 326 K C 0.235 176.841 176.600 0.010 0.000 1.042 326 K CA 0.483 56.793 56.287 0.037 0.000 0.987 326 K CB 0.286 32.861 32.500 0.125 0.000 0.779 326 K HN 0.088 nan 8.250 nan 0.000 0.484 327 N N 0.870 119.533 118.700 -0.062 0.000 2.711 327 N HA 0.085 4.821 4.740 -0.006 0.000 0.263 327 N C -2.507 172.922 175.510 -0.136 0.000 1.667 327 N CA -0.776 52.217 53.050 -0.095 0.000 0.785 327 N CB 1.462 39.837 38.487 -0.185 0.000 1.231 327 N HN -0.046 nan 8.380 nan 0.000 0.503 328 P HA -0.138 nan 4.420 nan 0.000 0.234 328 P C 1.137 178.111 177.300 -0.543 0.000 1.167 328 P CA 0.839 63.845 63.100 -0.156 0.000 0.763 328 P CB 0.611 32.346 31.700 0.059 0.000 0.835 329 Q N -0.172 119.298 119.800 -0.550 0.000 2.291 329 Q HA -0.029 4.307 4.340 -0.006 0.000 0.205 329 Q C 0.521 176.228 176.000 -0.489 0.000 0.970 329 Q CA 0.594 55.898 55.803 -0.833 0.000 0.876 329 Q CB -0.256 28.290 28.738 -0.320 0.000 0.935 329 Q HN 0.286 nan 8.270 nan 0.000 0.455 330 L N 1.552 122.591 121.223 -0.306 0.000 2.289 330 L HA 0.431 4.768 4.340 -0.006 0.000 0.285 330 L C -0.468 176.325 176.870 -0.128 0.000 1.049 330 L CA -0.551 54.174 54.840 -0.191 0.000 0.804 330 L CB 1.405 43.315 42.059 -0.248 0.000 1.195 330 L HN 0.070 nan 8.230 nan 0.000 0.428 331 I N 2.418 122.964 120.570 -0.040 0.000 2.433 331 I HA 0.451 4.617 4.170 -0.006 0.000 0.292 331 I C -0.611 175.526 176.117 0.033 0.000 1.001 331 I CA -0.362 60.933 61.300 -0.008 0.000 1.119 331 I CB 1.810 39.712 38.000 -0.164 0.000 1.289 331 I HN 0.631 nan 8.210 nan 0.000 0.438 332 C N 3.750 123.131 119.300 0.134 0.000 2.802 332 C HA 0.336 4.792 4.460 -0.006 0.000 0.307 332 C C 0.299 175.387 174.990 0.163 0.000 1.222 332 C CA -1.153 57.938 59.018 0.121 0.000 1.580 332 C CB 1.404 29.243 27.740 0.165 0.000 2.119 332 C HN 0.902 nan 8.230 nan 0.000 0.479 333 C N 2.911 122.197 119.300 -0.024 0.000 2.517 333 C HA 0.473 4.929 4.460 -0.006 0.000 0.403 333 C C 0.659 175.699 174.990 0.084 0.000 1.467 333 C CA 1.068 60.060 59.018 -0.043 0.000 1.542 333 C CB -2.007 25.413 27.740 -0.533 0.000 2.482 333 C HN 1.099 nan 8.230 nan 0.000 0.610 334 A N 5.157 128.040 122.820 0.106 0.000 2.594 334 A HA 0.872 5.188 4.320 -0.006 0.000 0.291 334 A C -0.476 177.080 177.584 -0.048 0.000 1.105 334 A CA -0.379 51.551 52.037 -0.178 0.000 0.694 334 A CB 1.665 20.287 19.000 -0.630 0.000 1.291 334 A HN 0.747 nan 8.150 nan 0.000 0.410 335 T N 0.506 114.957 114.554 -0.172 0.000 2.886 335 T HA 0.488 4.834 4.350 -0.006 0.000 0.292 335 T C -0.734 173.841 174.700 -0.209 0.000 1.012 335 T CA -0.401 61.642 62.100 -0.096 0.000 0.982 335 T CB 1.539 70.393 68.868 -0.023 0.000 1.018 335 T HN 0.632 nan 8.240 nan 0.000 0.451 336 V N 3.211 123.027 119.914 -0.163 0.000 2.446 336 V HA 0.083 4.199 4.120 -0.006 0.000 0.276 336 V C 0.911 176.926 176.094 -0.131 0.000 1.030 336 V CA 0.319 62.498 62.300 -0.201 0.000 1.033 336 V CB 0.753 32.478 31.823 -0.164 0.000 0.993 336 V HN 0.911 nan 8.190 nan 0.000 0.477 337 D N 3.221 123.525 120.400 -0.160 0.000 2.277 337 D HA 0.376 5.012 4.640 -0.006 0.000 0.209 337 D C 0.563 176.828 176.300 -0.058 0.000 0.970 337 D CA 1.224 55.175 54.000 -0.080 0.000 0.874 337 D CB 0.531 41.322 40.800 -0.015 0.000 0.982 337 D HN 0.759 nan 8.370 nan 0.000 0.504 338 A N -0.640 122.125 122.820 -0.092 0.000 2.597 338 A HA 0.620 4.936 4.320 -0.006 0.000 0.292 338 A C -1.703 175.912 177.584 0.052 0.000 1.057 338 A CA -0.613 51.413 52.037 -0.018 0.000 0.674 338 A CB 0.850 19.835 19.000 -0.025 0.000 1.278 338 A HN 0.039 nan 8.150 nan 0.000 0.416 339 I N 1.168 121.848 120.570 0.184 0.000 2.569 339 I HA 0.405 4.571 4.170 -0.006 0.000 0.290 339 I C -0.895 175.380 176.117 0.263 0.000 1.088 339 I CA -0.704 60.743 61.300 0.246 0.000 1.047 339 I CB 2.427 40.504 38.000 0.128 0.000 1.237 339 I HN 0.439 nan 8.210 nan 0.000 0.421 340 K N 6.263 126.829 120.400 0.278 0.000 2.572 340 K HA 0.353 4.669 4.320 -0.006 0.000 0.244 340 K C -0.436 176.196 176.600 0.053 0.000 0.965 340 K CA -0.463 55.870 56.287 0.077 0.000 0.943 340 K CB 1.407 33.832 32.500 -0.125 0.000 1.154 340 K HN 0.686 nan 8.250 nan 0.000 0.447 341 D N 1.303 121.731 120.400 0.048 0.000 4.259 341 D HA -0.255 4.381 4.640 -0.006 0.000 0.150 341 D C 0.205 176.559 176.300 0.089 0.000 0.731 341 D CA 1.773 55.799 54.000 0.044 0.000 1.138 341 D CB -0.289 40.524 40.800 0.022 0.000 0.540 341 D HN 0.523 nan 8.370 nan 0.000 0.507 342 D N 1.428 121.911 120.400 0.139 0.000 2.349 342 D HA 0.056 4.693 4.640 -0.006 0.000 0.214 342 D C 0.318 176.807 176.300 0.315 0.000 1.063 342 D CA 0.564 54.745 54.000 0.302 0.000 0.847 342 D CB 0.229 41.231 40.800 0.336 0.000 0.933 342 D HN 0.184 nan 8.370 nan 0.000 0.513 343 Q N 0.841 120.771 119.800 0.218 0.000 2.241 343 Q HA 0.441 4.777 4.340 -0.006 0.000 0.254 343 Q C 0.368 176.602 176.000 0.390 0.000 0.917 343 Q CA -0.477 55.497 55.803 0.285 0.000 0.919 343 Q CB 2.657 31.527 28.738 0.220 0.000 1.237 343 Q HN 0.280 nan 8.270 nan 0.000 0.434 344 I N -1.658 119.084 120.570 0.286 0.000 2.562 344 I HA 0.415 4.581 4.170 -0.006 0.000 0.301 344 I C -0.261 175.808 176.117 -0.081 0.000 1.003 344 I CA -0.891 60.450 61.300 0.068 0.000 1.127 344 I CB 2.081 39.905 38.000 -0.293 0.000 1.304 344 I HN 0.469 nan 8.210 nan 0.000 0.446 345 H N 5.557 124.267 119.070 -0.600 0.000 2.597 345 H HA 0.459 5.012 4.556 -0.006 0.000 0.303 345 H C -1.360 173.563 175.328 -0.674 0.000 1.057 345 H CA -0.576 54.853 56.048 -1.031 0.000 1.261 345 H CB 1.702 30.463 29.762 -1.667 0.000 1.397 345 H HN 0.547 nan 8.280 nan 0.000 0.461 346 V N 5.385 124.688 119.914 -1.017 0.000 2.432 346 V HA 0.115 4.231 4.120 -0.006 0.000 0.275 346 V C 0.658 176.136 176.094 -1.027 0.000 1.043 346 V CA -0.148 61.565 62.300 -0.978 0.000 0.925 346 V CB 1.488 32.628 31.823 -1.139 0.000 0.985 346 V HN 0.761 nan 8.190 nan 0.000 0.466 347 T N 5.371 119.476 114.554 -0.749 0.000 2.863 347 T HA 0.656 5.002 4.350 -0.006 0.000 0.285 347 T C -0.969 173.447 174.700 -0.473 0.000 1.009 347 T CA -0.337 61.485 62.100 -0.464 0.000 0.989 347 T CB 0.622 69.356 68.868 -0.223 0.000 1.004 347 T HN 0.281 nan 8.240 nan 0.000 0.455 348 F N 3.154 123.095 119.950 -0.014 0.000 2.391 348 F HA 0.330 4.853 4.527 -0.007 0.000 0.359 348 F C 0.636 176.553 175.800 0.195 0.000 1.122 348 F CA -0.913 57.137 58.000 0.084 0.000 1.120 348 F CB 0.776 39.808 39.000 0.053 0.000 1.142 348 F HN 0.481 nan 8.300 nan 0.000 0.483 349 D N 2.249 122.797 120.400 0.247 0.000 2.487 349 D HA 0.317 4.953 4.640 -0.006 0.000 0.243 349 D C 1.166 177.557 176.300 0.153 0.000 1.154 349 D CA 1.425 55.536 54.000 0.186 0.000 0.876 349 D CB 0.760 41.667 40.800 0.178 0.000 1.161 349 D HN 0.845 nan 8.370 nan 0.000 0.478 350 G N 1.123 109.946 108.800 0.039 0.000 2.179 350 G HA2 -0.270 3.686 3.960 -0.006 0.000 0.260 350 G HA3 -0.270 3.686 3.960 -0.006 0.000 0.260 350 G C -0.253 174.444 174.900 -0.337 0.000 0.977 350 G CA -0.200 44.788 45.100 -0.186 0.000 0.641 350 G HN 0.448 nan 8.290 nan 0.000 0.533 351 W N 1.797 123.153 121.300 0.093 0.000 2.627 351 W HA 0.712 5.367 4.660 -0.007 0.000 0.339 351 W C 1.081 177.714 176.519 0.191 0.000 1.058 351 W CA -1.251 56.184 57.345 0.150 0.000 1.223 351 W CB 0.716 30.268 29.460 0.154 0.000 1.389 351 W HN 0.332 nan 8.180 nan 0.000 0.541 352 R N 0.628 121.404 120.500 0.460 0.000 2.756 352 R HA 0.199 4.536 4.340 -0.006 0.000 0.264 352 R C 1.097 177.574 176.300 0.296 0.000 1.026 352 R CA 0.352 56.629 56.100 0.294 0.000 1.121 352 R CB -0.049 30.387 30.300 0.227 0.000 0.999 352 R HN 0.821 nan 8.270 nan 0.000 0.449 353 G N 1.007 109.919 108.800 0.186 0.000 2.687 353 G HA2 -0.201 3.755 3.960 -0.006 0.000 0.209 353 G HA3 -0.201 3.755 3.960 -0.006 0.000 0.209 353 G C 1.172 176.139 174.900 0.112 0.000 1.146 353 G CA 0.470 45.664 45.100 0.158 0.000 0.787 353 G HN 0.793 nan 8.290 nan 0.000 0.532 354 A N -0.076 122.768 122.820 0.041 0.000 2.066 354 A HA 0.291 4.607 4.320 -0.006 0.000 0.218 354 A C 1.617 179.000 177.584 -0.336 0.000 1.157 354 A CA 0.549 52.472 52.037 -0.190 0.000 0.670 354 A CB -0.207 18.575 19.000 -0.363 0.000 0.804 354 A HN 0.334 nan 8.150 nan 0.000 0.453 355 F N 0.396 120.388 119.950 0.070 0.000 2.695 355 F HA 0.173 4.697 4.527 -0.005 0.000 0.303 355 F C -0.033 175.891 175.800 0.205 0.000 1.091 355 F CA -1.002 56.999 58.000 0.003 0.000 1.300 355 F CB 0.081 38.900 39.000 -0.301 0.000 1.071 355 F HN 0.009 nan 8.300 nan 0.000 0.578 356 D N 0.405 120.965 120.400 0.267 0.000 2.382 356 D HA 0.186 4.823 4.640 -0.006 0.000 0.240 356 D C -0.393 175.954 176.300 0.078 0.000 1.146 356 D CA 0.723 54.736 54.000 0.021 0.000 0.897 356 D CB 0.488 41.239 40.800 -0.082 0.000 1.197 356 D HN 0.235 nan 8.370 nan 0.000 0.432 357 Y N -2.615 117.575 120.300 -0.184 0.000 2.624 357 Y HA 0.541 5.087 4.550 -0.007 0.000 0.334 357 Y C -1.697 174.113 175.900 -0.149 0.000 1.155 357 Y CA -1.690 56.383 58.100 -0.044 0.000 1.046 357 Y CB 0.376 38.877 38.460 0.068 0.000 1.316 357 Y HN 0.271 nan 8.280 nan 0.000 0.457 358 W N 1.991 123.496 121.300 0.341 0.000 2.365 358 W HA 0.631 5.287 4.660 -0.006 0.000 0.316 358 W C -0.291 176.382 176.519 0.257 0.000 1.164 358 W CA -0.086 57.409 57.345 0.250 0.000 1.204 358 W CB 1.657 31.236 29.460 0.198 0.000 1.213 358 W HN 0.966 nan 8.180 nan 0.000 0.539 359 C N 1.860 121.403 119.300 0.404 0.000 3.171 359 C HA 0.524 4.980 4.460 -0.006 0.000 0.308 359 C C -0.195 174.889 174.990 0.158 0.000 1.334 359 C CA -1.319 57.848 59.018 0.249 0.000 1.473 359 C CB 1.265 29.148 27.740 0.238 0.000 1.866 359 C HN 0.723 nan 8.230 nan 0.000 0.465 360 N N 0.438 119.180 118.700 0.069 0.000 2.508 360 N HA 0.072 4.808 4.740 -0.006 0.000 0.264 360 N C 0.840 176.339 175.510 -0.020 0.000 1.216 360 N CA 0.193 53.249 53.050 0.011 0.000 0.943 360 N CB 0.713 39.144 38.487 -0.093 0.000 1.113 360 N HN 0.975 nan 8.380 nan 0.000 0.447 361 Y N 2.816 123.137 120.300 0.035 0.000 2.465 361 Y HA -0.038 4.508 4.550 -0.007 0.000 0.289 361 Y C 1.555 177.504 175.900 0.081 0.000 1.150 361 Y CA 0.933 59.084 58.100 0.085 0.000 1.293 361 Y CB -0.180 38.407 38.460 0.213 0.000 0.977 361 Y HN 0.468 nan 8.280 nan 0.000 0.556 362 R N 0.791 120.983 120.500 -0.513 0.000 2.313 362 R HA 0.058 4.394 4.340 -0.006 0.000 0.199 362 R C 1.001 177.205 176.300 -0.160 0.000 0.958 362 R CA 0.440 56.330 56.100 -0.351 0.000 1.047 362 R CB -0.102 29.933 30.300 -0.443 0.000 0.955 362 R HN 0.219 nan 8.270 nan 0.000 0.481 363 S N 0.987 116.614 115.700 -0.122 0.000 2.573 363 S HA -0.052 4.414 4.470 -0.006 0.000 0.297 363 S C 1.129 175.645 174.600 -0.139 0.000 1.280 363 S CA -0.279 57.861 58.200 -0.100 0.000 1.061 363 S CB 0.515 63.677 63.200 -0.062 0.000 0.812 363 S HN 0.181 nan 8.310 nan 0.000 0.500 364 R N 2.778 123.194 120.500 -0.141 0.000 2.299 364 R HA 0.089 4.425 4.340 -0.006 0.000 0.197 364 R C 0.414 176.497 176.300 -0.363 0.000 0.971 364 R CA 0.403 56.381 56.100 -0.203 0.000 1.030 364 R CB -0.613 29.642 30.300 -0.076 0.000 0.932 364 R HN 0.589 nan 8.270 nan 0.000 0.477 365 D N 0.689 120.933 120.400 -0.259 0.000 2.328 365 D HA 0.100 4.736 4.640 -0.006 0.000 0.221 365 D C 0.555 176.678 176.300 -0.295 0.000 1.072 365 D CA 0.235 54.125 54.000 -0.184 0.000 0.850 365 D CB 0.231 41.023 40.800 -0.013 0.000 0.922 365 D HN 0.315 nan 8.370 nan 0.000 0.516 366 I N -2.943 117.282 120.570 -0.575 0.000 2.608 366 I HA 0.617 4.784 4.170 -0.006 0.000 0.295 366 I C -1.093 174.600 176.117 -0.708 0.000 1.049 366 I CA -1.009 60.085 61.300 -0.343 0.000 1.063 366 I CB 1.865 39.870 38.000 0.008 0.000 1.248 366 I HN -0.386 nan 8.210 nan 0.000 0.424 367 F N 3.379 123.249 119.950 -0.135 0.000 2.613 367 F HA 0.640 5.164 4.527 -0.004 0.000 0.310 367 F C -2.527 172.598 175.800 -1.125 0.000 1.085 367 F CA -2.358 55.168 58.000 -0.790 0.000 0.945 367 F CB 1.934 40.512 39.000 -0.703 0.000 1.298 367 F HN 0.282 nan 8.300 nan 0.000 0.455 368 P HA 0.157 nan 4.420 nan 0.000 0.272 368 P C -0.700 176.388 177.300 -0.353 0.000 1.223 368 P CA -0.218 62.352 63.100 -0.884 0.000 0.784 368 P CB 0.671 32.024 31.700 -0.578 0.000 0.923 369 A N 1.960 124.502 122.820 -0.464 0.000 2.567 369 A HA 0.377 4.693 4.320 -0.006 0.000 0.240 369 A C 1.514 178.871 177.584 -0.377 0.000 1.053 369 A CA 0.959 52.492 52.037 -0.839 0.000 0.755 369 A CB -1.573 16.471 19.000 -1.593 0.000 0.978 369 A HN 0.896 nan 8.150 nan 0.000 0.507 370 G N 1.143 109.901 108.800 -0.070 0.000 2.194 370 G HA2 -0.309 3.647 3.960 -0.006 0.000 0.236 370 G HA3 -0.309 3.647 3.960 -0.006 0.000 0.236 370 G C 0.802 175.795 174.900 0.155 0.000 0.987 370 G CA 0.785 45.978 45.100 0.154 0.000 0.635 370 G HN 0.942 nan 8.290 nan 0.000 0.520 371 W N 0.660 121.934 121.300 -0.044 0.000 2.355 371 W HA -0.026 4.636 4.660 0.003 0.000 0.309 371 W C 2.736 179.205 176.519 -0.084 0.000 1.206 371 W CA 2.497 59.797 57.345 -0.074 0.000 1.284 371 W CB -0.600 28.797 29.460 -0.104 0.000 1.145 371 W HN 0.354 nan 8.180 nan 0.000 0.502 372 C N -0.122 119.301 119.300 0.205 0.000 2.413 372 C HA -0.201 4.255 4.460 -0.006 0.000 0.276 372 C C 2.973 177.996 174.990 0.055 0.000 1.248 372 C CA 1.650 60.727 59.018 0.098 0.000 1.742 372 C CB -1.685 26.129 27.740 0.123 0.000 2.017 372 C HN 0.464 nan 8.230 nan 0.000 0.481 373 A N 0.024 122.898 122.820 0.091 0.000 1.940 373 A HA -0.238 4.078 4.320 -0.006 0.000 0.219 373 A C 2.176 179.743 177.584 -0.027 0.000 1.176 373 A CA 1.917 53.988 52.037 0.056 0.000 0.631 373 A CB -0.536 18.528 19.000 0.106 0.000 0.814 373 A HN 0.642 nan 8.150 nan 0.000 0.446 374 R N -0.072 120.369 120.500 -0.098 0.000 2.148 374 R HA -0.054 4.283 4.340 -0.006 0.000 0.223 374 R C 2.067 178.207 176.300 -0.267 0.000 1.088 374 R CA 1.387 57.370 56.100 -0.195 0.000 0.985 374 R CB -0.085 30.042 30.300 -0.288 0.000 0.880 374 R HN 0.666 nan 8.270 nan 0.000 0.451 375 S N -1.851 113.666 115.700 -0.304 0.000 2.540 375 S HA 0.058 4.525 4.470 -0.006 0.000 0.218 375 S C 0.693 175.234 174.600 -0.099 0.000 0.977 375 S CA 0.027 58.057 58.200 -0.283 0.000 0.918 375 S CB -0.092 62.848 63.200 -0.434 0.000 0.806 375 S HN 0.373 nan 8.310 nan 0.000 0.496 376 C N 2.487 121.753 119.300 -0.056 0.000 4.432 376 C HA -0.154 4.302 4.460 -0.006 0.000 0.294 376 C C 0.153 175.151 174.990 0.013 0.000 1.398 376 C CA 0.367 59.375 59.018 -0.017 0.000 1.988 376 C CB -3.286 24.437 27.740 -0.027 0.000 1.251 376 C HN 0.834 nan 8.230 nan 0.000 0.791 377 H N 0.955 119.992 119.070 -0.056 0.000 2.458 377 H HA 0.410 4.961 4.556 -0.007 0.000 0.330 377 H C -2.281 173.020 175.328 -0.046 0.000 1.111 377 H CA -1.321 54.694 56.048 -0.055 0.000 1.245 377 H CB 1.687 31.403 29.762 -0.076 0.000 1.456 377 H HN 0.137 nan 8.280 nan 0.000 0.488 378 P HA 0.032 nan 4.420 nan 0.000 0.269 378 P C -0.307 177.069 177.300 0.127 0.000 1.209 378 P CA -0.121 62.978 63.100 -0.003 0.000 0.776 378 P CB 0.544 32.177 31.700 -0.111 0.000 0.876 379 M N 2.535 122.169 119.600 0.057 0.000 2.151 379 M HA 0.185 4.661 4.480 -0.006 0.000 0.290 379 M C -1.026 175.215 176.300 -0.098 0.000 0.965 379 M CA -0.764 54.547 55.300 0.019 0.000 0.930 379 M CB 1.715 34.353 32.600 0.064 0.000 1.560 379 M HN 0.284 nan 8.290 nan 0.000 0.438 380 Q N 5.817 125.546 119.800 -0.119 0.000 2.296 380 Q HA 0.380 4.716 4.340 -0.006 0.000 0.262 380 Q C -2.185 173.607 176.000 -0.345 0.000 0.981 380 Q CA -1.466 54.246 55.803 -0.151 0.000 0.905 380 Q CB 0.204 28.892 28.738 -0.084 0.000 1.186 380 Q HN 0.405 nan 8.270 nan 0.000 0.399 381 P HA 0.182 nan 4.420 nan 0.000 0.273 381 P C -2.418 174.673 177.300 -0.348 0.000 1.250 381 P CA -1.365 61.389 63.100 -0.575 0.000 0.793 381 P CB -0.529 31.046 31.700 -0.208 0.000 1.011 382 P HA 0.005 nan 4.420 nan 0.000 0.267 382 P C 0.663 177.795 177.300 -0.279 0.000 1.195 382 P CA 0.602 63.568 63.100 -0.223 0.000 0.773 382 P CB -0.100 31.472 31.700 -0.212 0.000 0.837 383 G N 0.297 108.809 108.800 -0.480 0.000 2.636 383 G HA2 -0.005 3.951 3.960 -0.006 0.000 0.246 383 G HA3 -0.005 3.951 3.960 -0.006 0.000 0.246 383 G C -0.181 174.308 174.900 -0.685 0.000 1.216 383 G CA -0.211 44.249 45.100 -1.067 0.000 0.854 383 G HN 0.570 nan 8.290 nan 0.000 0.572 384 H N -0.017 118.711 119.070 -0.569 0.000 2.660 384 H HA 0.238 4.790 4.556 -0.007 0.000 0.310 384 H C 0.798 175.969 175.328 -0.263 0.000 1.080 384 H CA 0.101 55.963 56.048 -0.310 0.000 1.145 384 H CB 0.187 29.816 29.762 -0.222 0.000 1.432 384 H HN 0.034 nan 8.280 nan 0.000 0.542 385 K N 0.000 120.255 120.400 -0.242 0.000 2.780 385 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 385 K CA 0.000 56.205 56.287 -0.137 0.000 0.838 385 K CB 0.000 32.420 32.500 -0.133 0.000 1.064 385 K HN 0.000 nan 8.250 nan 0.000 0.543