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 3gr1_1_A DATA FIRST_RESID 168 DATA SEQUENCE HMAAELDSLL GQEKERFQVL PGRDKMLYVA AQNERDTLWA RQVLARGDYD DATA SEQUENCE KNARVINENE ENKRISIWLD TYYPQLAYYR IHFDEPRKPV FWLSRQRNTM DATA SEQUENCE SKKELEVLSQ KLRALMPYAD SVNITLMDDV TAAGQAEAGL KQQALPYSRR DATA SEQUENCE NHKGGVTFVI QGALDDVEIL RARQFVDSYY RTWGGRYVQF AIELK 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 168 H HA 0.000 nan 4.556 nan 0.000 0.296 168 H C 0.000 175.330 175.328 0.003 0.000 0.993 168 H CA 0.000 56.049 56.048 0.002 0.000 1.023 168 H CB 0.000 29.763 29.762 0.002 0.000 1.292 169 M N 1.388 120.990 119.600 0.003 0.000 2.598 169 M HA 0.808 5.286 4.480 -0.003 0.000 0.317 169 M C 0.603 176.905 176.300 0.004 0.000 1.179 169 M CA 0.546 55.848 55.300 0.004 0.000 0.936 169 M CB 1.866 34.469 32.600 0.005 0.000 1.713 169 M HN 1.769 nan 8.290 nan 0.000 0.460 170 A N 2.335 125.157 122.820 0.003 0.000 3.139 170 A HA -0.068 4.251 4.320 -0.003 0.000 0.200 170 A C 1.416 179.001 177.584 0.000 0.000 0.659 170 A CA 0.869 52.907 52.037 0.002 0.000 2.093 170 A CB -2.254 16.747 19.000 0.003 0.000 0.786 170 A HN 1.522 nan 8.150 nan 0.000 0.610 171 A N -0.280 122.540 122.820 0.000 0.000 1.968 171 A HA 0.105 4.423 4.320 -0.003 0.000 0.217 171 A C 1.686 179.269 177.584 -0.002 0.000 1.169 171 A CA 2.134 54.171 52.037 -0.001 0.000 0.638 171 A CB -0.439 18.561 19.000 -0.001 0.000 0.812 171 A HN 0.750 nan 8.150 nan 0.000 0.446 172 E N -0.614 119.586 120.200 -0.000 0.000 2.017 172 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 172 E C 1.837 178.436 176.600 -0.002 0.000 0.997 172 E CA 1.108 57.507 56.400 -0.000 0.000 0.804 172 E CB -0.200 29.501 29.700 0.002 0.000 0.757 172 E HN 0.370 nan 8.360 nan 0.000 0.448 173 L N 1.671 122.894 121.223 -0.001 0.000 1.997 173 L HA -0.292 4.046 4.340 -0.003 0.000 0.216 173 L C 1.929 178.796 176.870 -0.006 0.000 1.074 173 L CA 1.924 56.763 54.840 -0.002 0.000 0.763 173 L CB -0.753 41.307 42.059 0.001 0.000 0.890 173 L HN 0.219 nan 8.230 nan 0.000 0.434 174 D N -0.974 119.423 120.400 -0.005 0.000 2.157 174 D HA -0.199 4.439 4.640 -0.003 0.000 0.191 174 D C 2.247 178.541 176.300 -0.010 0.000 1.004 174 D CA 1.958 55.954 54.000 -0.007 0.000 0.854 174 D CB -0.068 40.728 40.800 -0.005 0.000 0.936 174 D HN 0.527 nan 8.370 nan 0.000 0.446 175 S N -0.242 115.452 115.700 -0.009 0.000 2.436 175 S HA -0.009 4.459 4.470 -0.003 0.000 0.228 175 S C 2.288 176.879 174.600 -0.014 0.000 1.014 175 S CA 0.174 58.367 58.200 -0.011 0.000 0.950 175 S CB -0.420 62.775 63.200 -0.008 0.000 0.784 175 S HN 0.215 nan 8.310 nan 0.000 0.504 176 L N 0.226 121.441 121.223 -0.014 0.000 2.217 176 L HA 0.162 4.500 4.340 -0.003 0.000 0.211 176 L C 1.684 178.540 176.870 -0.024 0.000 1.107 176 L CA 0.895 55.723 54.840 -0.019 0.000 0.783 176 L CB -0.285 41.763 42.059 -0.018 0.000 0.919 176 L HN 0.321 nan 8.230 nan 0.000 0.442 177 L N -0.812 120.399 121.223 -0.020 0.000 2.628 177 L HA 0.223 4.561 4.340 -0.003 0.000 0.229 177 L C 1.271 178.126 176.870 -0.024 0.000 1.137 177 L CA -0.473 54.354 54.840 -0.023 0.000 0.909 177 L CB -0.353 41.695 42.059 -0.017 0.000 1.137 177 L HN 0.059 nan 8.230 nan 0.000 0.470 178 G N -0.334 108.452 108.800 -0.023 0.000 2.432 178 G HA2 0.102 4.060 3.960 -0.003 0.000 0.239 178 G HA3 0.102 4.060 3.960 -0.003 0.000 0.239 178 G C 0.298 175.179 174.900 -0.032 0.000 1.291 178 G CA -0.149 44.936 45.100 -0.024 0.000 0.863 178 G HN 0.187 nan 8.290 nan 0.000 0.560 179 Q N -0.155 119.625 119.800 -0.033 0.000 2.198 179 Q HA 0.139 4.477 4.340 -0.003 0.000 0.209 179 Q C 1.676 177.651 176.000 -0.043 0.000 0.848 179 Q CA -0.024 55.754 55.803 -0.042 0.000 0.974 179 Q CB 0.870 29.582 28.738 -0.043 0.000 1.115 179 Q HN 0.780 nan 8.270 nan 0.000 0.494 180 E N 0.113 120.292 120.200 -0.035 0.000 2.489 180 E HA 0.031 4.380 4.350 -0.003 0.000 0.193 180 E C -0.419 176.161 176.600 -0.034 0.000 1.057 180 E CA 0.184 56.565 56.400 -0.032 0.000 0.866 180 E CB 0.303 29.989 29.700 -0.023 0.000 0.916 180 E HN 0.025 nan 8.360 nan 0.000 0.500 181 K N 1.375 121.751 120.400 -0.039 0.000 2.412 181 K HA 0.013 4.331 4.320 -0.003 0.000 0.281 181 K C -0.080 176.488 176.600 -0.053 0.000 1.027 181 K CA -0.086 56.178 56.287 -0.040 0.000 0.989 181 K CB 0.734 33.210 32.500 -0.040 0.000 0.935 181 K HN 0.044 nan 8.250 nan 0.000 0.475 182 E N 2.368 122.544 120.200 -0.039 0.000 2.392 182 E HA -0.070 4.278 4.350 -0.003 0.000 0.264 182 E C 1.022 177.570 176.600 -0.087 0.000 1.024 182 E CA 0.244 56.620 56.400 -0.041 0.000 0.903 182 E CB 0.613 30.313 29.700 0.000 0.000 0.963 182 E HN 0.364 nan 8.360 nan 0.000 0.432 183 R N 2.822 123.231 120.500 -0.152 0.000 2.094 183 R HA -0.106 4.232 4.340 -0.003 0.000 0.239 183 R C 0.065 176.092 176.300 -0.455 0.000 1.137 183 R CA 1.369 57.249 56.100 -0.367 0.000 0.943 183 R CB -0.085 29.902 30.300 -0.521 0.000 0.850 183 R HN 0.504 nan 8.270 nan 0.000 0.433 184 F N -1.271 118.678 119.950 -0.001 0.000 2.557 184 F HA 0.367 4.892 4.527 -0.003 0.000 0.336 184 F C -0.014 175.781 175.800 -0.007 0.000 1.058 184 F CA -0.834 57.169 58.000 0.005 0.000 0.988 184 F CB 1.543 40.563 39.000 0.034 0.000 1.275 184 F HN -0.135 nan 8.300 nan 0.000 0.488 185 Q N 1.577 121.505 119.800 0.214 0.000 2.275 185 Q HA 0.477 4.815 4.340 -0.003 0.000 0.258 185 Q C -1.711 174.329 176.000 0.067 0.000 0.960 185 Q CA -0.753 55.110 55.803 0.100 0.000 0.801 185 Q CB 2.194 30.967 28.738 0.058 0.000 1.302 185 Q HN 0.617 nan 8.270 nan 0.000 0.433 186 V N 3.838 123.778 119.914 0.043 0.000 2.432 186 V HA 0.670 4.788 4.120 -0.003 0.000 0.275 186 V C -1.032 175.086 176.094 0.039 0.000 1.043 186 V CA -0.247 62.064 62.300 0.017 0.000 0.925 186 V CB 0.593 32.405 31.823 -0.019 0.000 0.985 186 V HN 0.697 nan 8.190 nan 0.000 0.466 187 L N 6.657 127.920 121.223 0.067 0.000 2.362 187 L HA 0.689 5.027 4.340 -0.003 0.000 0.271 187 L C -2.607 174.370 176.870 0.179 0.000 1.002 187 L CA -1.954 52.956 54.840 0.115 0.000 0.818 187 L CB 2.609 44.742 42.059 0.123 0.000 1.298 187 L HN 0.430 nan 8.230 nan 0.000 0.420 188 P HA 0.360 nan 4.420 nan 0.000 0.292 188 P C -0.564 176.876 177.300 0.233 0.000 1.283 188 P CA -0.292 62.903 63.100 0.158 0.000 0.835 188 P CB 1.788 33.543 31.700 0.092 0.000 1.017 189 G N 1.607 110.574 108.800 0.279 0.000 2.448 189 G HA2 0.278 4.237 3.960 -0.003 0.000 0.324 189 G HA3 0.278 4.237 3.960 -0.003 0.000 0.324 189 G C 0.674 175.665 174.900 0.151 0.000 1.203 189 G CA -0.809 44.462 45.100 0.285 0.000 0.954 189 G HN 0.293 nan 8.290 nan 0.000 0.480 190 R N 0.095 120.642 120.500 0.078 0.000 2.267 190 R HA -0.197 4.142 4.340 -0.003 0.000 0.259 190 R C 1.302 177.632 176.300 0.049 0.000 1.192 190 R CA 1.919 58.042 56.100 0.039 0.000 1.013 190 R CB 0.136 30.433 30.300 -0.005 0.000 0.877 190 R HN 0.685 nan 8.270 nan 0.000 0.474 191 D N -0.292 120.162 120.400 0.089 0.000 2.325 191 D HA -0.028 4.610 4.640 -0.003 0.000 0.225 191 D C -0.137 176.198 176.300 0.057 0.000 1.096 191 D CA -0.084 53.961 54.000 0.076 0.000 0.844 191 D CB 0.211 41.073 40.800 0.104 0.000 0.925 191 D HN -0.162 nan 8.370 nan 0.000 0.513 192 K N -0.171 120.263 120.400 0.056 0.000 3.035 192 K HA -0.168 4.150 4.320 -0.003 0.000 0.262 192 K C -0.252 176.348 176.600 0.001 0.000 1.024 192 K CA 0.626 56.931 56.287 0.029 0.000 0.748 192 K CB -1.811 30.699 32.500 0.017 0.000 1.247 192 K HN 0.419 nan 8.250 nan 0.000 0.482 193 M N 0.144 119.737 119.600 -0.011 0.000 2.578 193 M HA 0.442 4.921 4.480 -0.003 0.000 0.321 193 M C 0.341 176.518 176.300 -0.205 0.000 1.182 193 M CA -0.869 54.339 55.300 -0.153 0.000 0.965 193 M CB 1.567 33.993 32.600 -0.290 0.000 1.694 193 M HN 0.038 nan 8.290 nan 0.000 0.461 194 L N 2.152 123.213 121.223 -0.271 0.000 2.282 194 L HA 0.371 4.710 4.340 -0.003 0.000 0.288 194 L C -1.296 175.335 176.870 -0.397 0.000 1.033 194 L CA -0.563 54.153 54.840 -0.205 0.000 0.807 194 L CB 0.790 42.788 42.059 -0.103 0.000 1.209 194 L HN 0.504 nan 8.230 nan 0.000 0.423 195 Y N 2.727 123.024 120.300 -0.004 0.000 2.353 195 Y HA 0.318 4.866 4.550 -0.003 0.000 0.340 195 Y C 0.213 176.052 175.900 -0.101 0.000 0.972 195 Y CA -0.639 57.426 58.100 -0.058 0.000 1.157 195 Y CB 1.726 40.133 38.460 -0.089 0.000 1.157 195 Y HN 0.270 nan 8.280 nan 0.000 0.495 196 V N 4.023 123.919 119.914 -0.030 0.000 2.368 196 V HA 0.731 4.850 4.120 -0.003 0.000 0.266 196 V C 0.055 176.149 176.094 0.001 0.000 1.045 196 V CA -0.653 61.624 62.300 -0.038 0.000 0.899 196 V CB 0.112 31.852 31.823 -0.139 0.000 1.006 196 V HN 0.845 nan 8.190 nan 0.000 0.470 197 A N 6.725 129.554 122.820 0.014 0.000 2.410 197 A HA 0.766 5.084 4.320 -0.003 0.000 0.292 197 A C 0.712 178.389 177.584 0.155 0.000 1.232 197 A CA 0.300 52.338 52.037 0.002 0.000 0.893 197 A CB -0.164 18.801 19.000 -0.057 0.000 1.131 197 A HN 1.811 nan 8.150 nan 0.000 0.530 198 A N 2.169 125.100 122.820 0.185 0.000 2.257 198 A HA 0.540 4.859 4.320 -0.003 0.000 0.289 198 A C 0.719 178.328 177.584 0.041 0.000 1.095 198 A CA -0.367 51.820 52.037 0.249 0.000 0.836 198 A CB 0.525 19.741 19.000 0.360 0.000 1.111 198 A HN 0.835 nan 8.150 nan 0.000 0.497 199 Q N -0.705 119.075 119.800 -0.033 0.000 2.319 199 Q HA 0.120 4.458 4.340 -0.003 0.000 0.209 199 Q C -0.721 175.252 176.000 -0.046 0.000 0.884 199 Q CA 0.486 56.252 55.803 -0.061 0.000 0.938 199 Q CB 0.215 28.887 28.738 -0.111 0.000 1.098 199 Q HN 0.895 nan 8.270 nan 0.000 0.517 200 N N -2.845 115.842 118.700 -0.021 0.000 3.227 200 N HA 0.024 4.762 4.740 -0.003 0.000 0.241 200 N C -0.193 175.332 175.510 0.025 0.000 1.480 200 N CA -0.517 52.528 53.050 -0.009 0.000 0.886 200 N CB 0.394 38.866 38.487 -0.024 0.000 1.406 200 N HN -0.344 nan 8.380 nan 0.000 0.514 201 E N 0.097 120.312 120.200 0.025 0.000 2.118 201 E HA -0.201 4.148 4.350 -0.003 0.000 0.195 201 E C 1.336 177.977 176.600 0.069 0.000 0.992 201 E CA 1.154 57.578 56.400 0.041 0.000 0.804 201 E CB -0.135 29.584 29.700 0.032 0.000 0.741 201 E HN 0.631 nan 8.360 nan 0.000 0.458 202 R N 0.729 121.268 120.500 0.065 0.000 2.057 202 R HA -0.123 4.215 4.340 -0.003 0.000 0.229 202 R C 1.732 178.136 176.300 0.173 0.000 1.136 202 R CA 1.532 57.686 56.100 0.090 0.000 0.952 202 R CB -0.004 30.322 30.300 0.042 0.000 0.848 202 R HN -0.014 nan 8.270 nan 0.000 0.430 203 D N -0.170 120.326 120.400 0.160 0.000 2.116 203 D HA -0.161 4.478 4.640 -0.003 0.000 0.193 203 D C 1.775 178.375 176.300 0.500 0.000 0.998 203 D CA 2.012 56.213 54.000 0.335 0.000 0.836 203 D CB -0.583 40.274 40.800 0.094 0.000 0.951 203 D HN 0.249 nan 8.370 nan 0.000 0.449 204 T N 0.682 115.414 114.554 0.296 0.000 2.653 204 T HA -0.197 4.151 4.350 -0.003 0.000 0.268 204 T C 1.784 176.571 174.700 0.144 0.000 1.035 204 T CA 0.823 63.038 62.100 0.191 0.000 1.154 204 T CB -0.358 68.569 68.868 0.099 0.000 0.862 204 T HN 0.029 nan 8.240 nan 0.000 0.441 205 L N -0.794 120.523 121.223 0.156 0.000 2.313 205 L HA 0.180 4.518 4.340 -0.003 0.000 0.214 205 L C 1.801 178.749 176.870 0.129 0.000 1.119 205 L CA 0.948 55.853 54.840 0.108 0.000 0.809 205 L CB -0.593 41.529 42.059 0.105 0.000 0.933 205 L HN 0.417 nan 8.230 nan 0.000 0.449 206 W N -0.135 121.198 121.300 0.055 0.000 2.452 206 W HA -0.071 4.587 4.660 -0.003 0.000 0.313 206 W C 2.458 178.961 176.519 -0.027 0.000 1.176 206 W CA 2.021 59.398 57.345 0.054 0.000 1.350 206 W CB -0.492 29.053 29.460 0.142 0.000 1.148 206 W HN 0.122 nan 8.180 nan 0.000 0.498 207 A N 0.640 123.449 122.820 -0.019 0.000 1.917 207 A HA -0.259 4.059 4.320 -0.003 0.000 0.219 207 A C 1.956 179.333 177.584 -0.345 0.000 1.182 207 A CA 2.283 54.063 52.037 -0.429 0.000 0.633 207 A CB -0.909 17.737 19.000 -0.590 0.000 0.819 207 A HN 0.331 nan 8.150 nan 0.000 0.448 208 R N -0.945 119.446 120.500 -0.182 0.000 2.127 208 R HA -0.137 4.202 4.340 -0.003 0.000 0.238 208 R C 2.466 178.661 176.300 -0.175 0.000 1.134 208 R CA 1.675 57.691 56.100 -0.140 0.000 0.975 208 R CB -0.253 30.008 30.300 -0.065 0.000 0.865 208 R HN 0.641 nan 8.270 nan 0.000 0.447 209 Q N -0.287 119.374 119.800 -0.231 0.000 2.096 209 Q HA -0.056 4.283 4.340 -0.003 0.000 0.197 209 Q C 2.004 177.811 176.000 -0.321 0.000 0.964 209 Q CA 1.389 57.046 55.803 -0.243 0.000 0.838 209 Q CB 0.120 28.712 28.738 -0.243 0.000 0.906 209 Q HN 0.238 nan 8.270 nan 0.000 0.444 210 V N 1.606 121.204 119.914 -0.526 0.000 2.287 210 V HA -0.293 3.825 4.120 -0.003 0.000 0.248 210 V C 2.557 178.490 176.094 -0.269 0.000 1.053 210 V CA 1.483 63.483 62.300 -0.500 0.000 1.027 210 V CB -0.683 30.686 31.823 -0.756 0.000 0.646 210 V HN 0.309 nan 8.190 nan 0.000 0.447 211 L N 0.120 121.195 121.223 -0.246 0.000 2.012 211 L HA -0.209 4.129 4.340 -0.003 0.000 0.210 211 L C 2.830 179.698 176.870 -0.002 0.000 1.073 211 L CA 1.787 56.580 54.840 -0.079 0.000 0.748 211 L CB -1.104 40.894 42.059 -0.102 0.000 0.891 211 L HN 0.378 nan 8.230 nan 0.000 0.431 212 A N 0.249 123.027 122.820 -0.069 0.000 1.903 212 A HA -0.272 4.046 4.320 -0.003 0.000 0.219 212 A C 2.417 179.975 177.584 -0.043 0.000 1.191 212 A CA 2.122 54.127 52.037 -0.053 0.000 0.638 212 A CB -0.595 18.364 19.000 -0.068 0.000 0.823 212 A HN 0.348 nan 8.150 nan 0.000 0.451 213 R N -1.400 119.066 120.500 -0.057 0.000 2.090 213 R HA -0.035 4.304 4.340 -0.003 0.000 0.228 213 R C 1.783 178.068 176.300 -0.025 0.000 1.110 213 R CA 0.930 57.001 56.100 -0.049 0.000 0.973 213 R CB -0.305 29.953 30.300 -0.069 0.000 0.869 213 R HN 0.493 nan 8.270 nan 0.000 0.440 214 G N 0.154 108.972 108.800 0.031 0.000 3.591 214 G HA2 -0.021 3.937 3.960 -0.003 0.000 0.282 214 G HA3 -0.021 3.937 3.960 -0.003 0.000 0.282 214 G C -0.621 174.196 174.900 -0.138 0.000 1.238 214 G CA -0.309 44.820 45.100 0.048 0.000 0.993 214 G HN 0.259 nan 8.290 nan 0.000 0.542 215 D N -1.149 119.182 120.400 -0.116 0.000 2.704 215 D HA -0.243 4.396 4.640 -0.003 0.000 0.232 215 D C 0.314 176.427 176.300 -0.312 0.000 1.183 215 D CA 0.826 54.713 54.000 -0.189 0.000 0.647 215 D CB -1.100 39.577 40.800 -0.205 0.000 1.013 215 D HN 0.585 nan 8.370 nan 0.000 0.415 216 Y N -1.050 119.195 120.300 -0.092 0.000 2.444 216 Y HA 0.122 4.670 4.550 -0.003 0.000 0.249 216 Y C 1.746 177.586 175.900 -0.100 0.000 1.134 216 Y CA 0.119 58.161 58.100 -0.096 0.000 1.261 216 Y CB 0.204 38.596 38.460 -0.113 0.000 1.143 216 Y HN 0.107 nan 8.280 nan 0.000 0.523 217 D N 0.442 120.863 120.400 0.035 0.000 2.239 217 D HA -0.223 4.416 4.640 -0.003 0.000 0.202 217 D C 1.361 177.644 176.300 -0.028 0.000 0.993 217 D CA 1.327 55.320 54.000 -0.012 0.000 0.874 217 D CB -0.232 40.551 40.800 -0.027 0.000 0.922 217 D HN 0.224 nan 8.370 nan 0.000 0.464 218 K N -0.220 120.161 120.400 -0.032 0.000 2.262 218 K HA 0.075 4.393 4.320 -0.003 0.000 0.200 218 K C 0.563 177.138 176.600 -0.043 0.000 1.049 218 K CA 0.566 56.830 56.287 -0.039 0.000 0.979 218 K CB -0.018 32.455 32.500 -0.045 0.000 0.773 218 K HN 0.262 nan 8.250 nan 0.000 0.474 219 N N -0.016 118.665 118.700 -0.033 0.000 2.159 219 N HA 0.148 4.886 4.740 -0.003 0.000 0.217 219 N C -0.372 175.092 175.510 -0.078 0.000 1.223 219 N CA -0.056 52.968 53.050 -0.044 0.000 0.896 219 N CB 1.275 39.753 38.487 -0.015 0.000 1.064 219 N HN 0.071 nan 8.380 nan 0.000 0.518 220 A N 0.448 123.223 122.820 -0.076 0.000 2.454 220 A HA 0.846 5.165 4.320 -0.003 0.000 0.302 220 A C -0.780 176.705 177.584 -0.166 0.000 1.079 220 A CA -0.612 51.341 52.037 -0.139 0.000 0.731 220 A CB 1.753 20.698 19.000 -0.092 0.000 1.299 220 A HN 0.080 nan 8.150 nan 0.000 0.413 221 R N 0.170 120.534 120.500 -0.227 0.000 2.626 221 R HA 0.571 4.910 4.340 -0.003 0.000 0.274 221 R C -1.690 174.551 176.300 -0.098 0.000 1.031 221 R CA -0.651 55.354 56.100 -0.158 0.000 0.898 221 R CB 2.537 32.727 30.300 -0.184 0.000 1.222 221 R HN 0.519 nan 8.270 nan 0.000 0.455 222 V N 4.525 124.407 119.914 -0.054 0.000 2.472 222 V HA 0.555 4.673 4.120 -0.003 0.000 0.290 222 V C 0.147 176.242 176.094 0.001 0.000 1.037 222 V CA -0.631 61.648 62.300 -0.036 0.000 0.908 222 V CB 1.427 33.219 31.823 -0.052 0.000 0.985 222 V HN 0.624 nan 8.190 nan 0.000 0.454 223 I N 2.109 122.667 120.570 -0.021 0.000 2.785 223 I HA 0.874 5.042 4.170 -0.003 0.000 0.302 223 I C -0.827 175.212 176.117 -0.131 0.000 1.069 223 I CA -0.756 60.493 61.300 -0.084 0.000 1.045 223 I CB 2.534 40.438 38.000 -0.160 0.000 1.236 223 I HN 0.724 nan 8.210 nan 0.000 0.429 224 N N 1.086 119.678 118.700 -0.181 0.000 2.416 224 N HA 0.242 4.980 4.740 -0.003 0.000 0.276 224 N C 0.050 175.370 175.510 -0.317 0.000 1.261 224 N CA -0.946 51.992 53.050 -0.186 0.000 0.790 224 N CB 1.552 39.993 38.487 -0.077 0.000 1.554 224 N HN 0.810 nan 8.380 nan 0.000 0.481 225 E N 0.282 120.290 120.200 -0.320 0.000 2.097 225 E HA -0.320 4.028 4.350 -0.003 0.000 0.196 225 E C 0.515 177.014 176.600 -0.168 0.000 1.000 225 E CA 1.700 57.896 56.400 -0.340 0.000 0.804 225 E CB -0.068 29.611 29.700 -0.036 0.000 0.740 225 E HN 0.562 nan 8.360 nan 0.000 0.454 226 N N 0.704 119.353 118.700 -0.085 0.000 2.043 226 N HA -0.172 4.566 4.740 -0.003 0.000 0.193 226 N C 1.608 177.093 175.510 -0.042 0.000 1.037 226 N CA 1.425 54.457 53.050 -0.030 0.000 0.851 226 N CB -0.296 38.187 38.487 -0.005 0.000 1.027 226 N HN 0.290 nan 8.380 nan 0.000 0.422 227 E N 0.330 120.488 120.200 -0.070 0.000 2.110 227 E HA -0.121 4.228 4.350 -0.003 0.000 0.193 227 E C 1.543 178.096 176.600 -0.078 0.000 0.988 227 E CA 0.722 57.089 56.400 -0.055 0.000 0.804 227 E CB 0.072 29.743 29.700 -0.049 0.000 0.745 227 E HN 0.319 nan 8.360 nan 0.000 0.458 228 E N 0.581 120.668 120.200 -0.188 0.000 2.152 228 E HA -0.101 4.247 4.350 -0.003 0.000 0.192 228 E C 1.708 178.274 176.600 -0.057 0.000 0.983 228 E CA 0.397 56.684 56.400 -0.188 0.000 0.818 228 E CB -0.201 29.206 29.700 -0.488 0.000 0.758 228 E HN 0.275 nan 8.360 nan 0.000 0.467 229 N N 0.972 119.660 118.700 -0.021 0.000 2.223 229 N HA -0.138 4.601 4.740 -0.003 0.000 0.185 229 N C 1.620 177.176 175.510 0.077 0.000 1.016 229 N CA 0.935 54.027 53.050 0.071 0.000 0.863 229 N CB 0.042 38.597 38.487 0.114 0.000 0.983 229 N HN 0.196 nan 8.380 nan 0.000 0.429 230 K N 0.718 121.150 120.400 0.053 0.000 2.062 230 K HA -0.031 4.287 4.320 -0.003 0.000 0.205 230 K C 2.153 178.801 176.600 0.080 0.000 1.051 230 K CA 0.573 56.902 56.287 0.071 0.000 0.941 230 K CB -0.035 32.497 32.500 0.053 0.000 0.719 230 K HN 0.056 nan 8.250 nan 0.000 0.440 231 R N 0.933 121.467 120.500 0.057 0.000 2.081 231 R HA -0.095 4.244 4.340 -0.003 0.000 0.235 231 R C 2.000 178.361 176.300 0.101 0.000 1.131 231 R CA 1.238 57.381 56.100 0.072 0.000 0.960 231 R CB -0.016 30.307 30.300 0.038 0.000 0.856 231 R HN 0.086 nan 8.270 nan 0.000 0.436 232 I N 0.299 120.899 120.570 0.050 0.000 2.353 232 I HA -0.143 4.025 4.170 -0.003 0.000 0.248 232 I C 2.184 178.388 176.117 0.144 0.000 1.119 232 I CA 1.065 62.385 61.300 0.032 0.000 1.417 232 I CB -1.184 36.727 38.000 -0.148 0.000 1.078 232 I HN 0.140 nan 8.210 nan 0.000 0.421 233 S N 1.093 116.876 115.700 0.137 0.000 2.370 233 S HA -0.098 4.370 4.470 -0.003 0.000 0.226 233 S C 2.058 176.785 174.600 0.212 0.000 1.033 233 S CA 0.990 59.319 58.200 0.216 0.000 1.011 233 S CB -0.082 63.268 63.200 0.250 0.000 0.852 233 S HN 0.258 nan 8.310 nan 0.000 0.457 234 I N -0.238 120.443 120.570 0.184 0.000 2.163 234 I HA -0.197 3.971 4.170 -0.003 0.000 0.243 234 I C 2.106 178.344 176.117 0.201 0.000 1.085 234 I CA 1.202 62.596 61.300 0.158 0.000 1.347 234 I CB -1.259 36.826 38.000 0.141 0.000 1.044 234 I HN 0.503 nan 8.210 nan 0.000 0.408 235 W N 1.947 123.296 121.300 0.081 0.000 2.355 235 W HA -0.194 4.466 4.660 -0.000 0.000 0.309 235 W C 2.414 179.046 176.519 0.188 0.000 1.206 235 W CA 1.420 58.854 57.345 0.149 0.000 1.284 235 W CB -0.415 29.122 29.460 0.128 0.000 1.145 235 W HN -0.015 nan 8.180 nan 0.000 0.502 236 L N 0.421 121.846 121.223 0.337 0.000 2.275 236 L HA -0.201 4.137 4.340 -0.003 0.000 0.215 236 L C 2.050 178.960 176.870 0.066 0.000 1.119 236 L CA 1.224 56.182 54.840 0.196 0.000 0.790 236 L CB -0.837 41.344 42.059 0.204 0.000 0.919 236 L HN -0.087 nan 8.230 nan 0.000 0.443 237 D N -0.467 119.963 120.400 0.051 0.000 2.149 237 D HA -0.146 4.492 4.640 -0.003 0.000 0.198 237 D C 2.114 178.330 176.300 -0.139 0.000 0.990 237 D CA 1.585 55.586 54.000 0.002 0.000 0.839 237 D CB 0.102 40.911 40.800 0.015 0.000 0.948 237 D HN 0.271 nan 8.370 nan 0.000 0.460 238 T N -1.056 113.305 114.554 -0.321 0.000 2.983 238 T HA -0.023 4.326 4.350 -0.003 0.000 0.250 238 T C 1.457 175.692 174.700 -0.775 0.000 1.037 238 T CA 0.464 62.201 62.100 -0.605 0.000 1.142 238 T CB -0.101 68.241 68.868 -0.878 0.000 0.876 238 T HN 0.196 nan 8.240 nan 0.000 0.455 239 Y N -0.911 119.089 120.300 -0.499 0.000 2.462 239 Y HA 0.320 4.868 4.550 -0.003 0.000 0.261 239 Y C -0.012 175.510 175.900 -0.631 0.000 1.146 239 Y CA -0.170 57.565 58.100 -0.608 0.000 1.283 239 Y CB 0.437 38.331 38.460 -0.943 0.000 1.090 239 Y HN 0.174 nan 8.280 nan 0.000 0.526 240 Y N -0.478 119.739 120.300 -0.137 0.000 2.813 240 Y HA 0.224 4.774 4.550 -0.001 0.000 0.269 240 Y C -2.237 173.673 175.900 0.015 0.000 0.963 240 Y CA -1.970 56.119 58.100 -0.018 0.000 1.147 240 Y CB 0.751 39.240 38.460 0.048 0.000 1.174 240 Y HN -0.083 nan 8.280 nan 0.000 0.606 241 P HA -0.027 nan 4.420 nan 0.000 0.245 241 P C 0.242 177.596 177.300 0.090 0.000 1.212 241 P CA 0.962 64.093 63.100 0.053 0.000 0.774 241 P CB 0.611 32.292 31.700 -0.031 0.000 0.999 242 Q N -0.622 119.245 119.800 0.112 0.000 2.135 242 Q HA 0.197 4.536 4.340 -0.003 0.000 0.222 242 Q C 0.171 176.256 176.000 0.140 0.000 0.808 242 Q CA -0.608 55.255 55.803 0.101 0.000 1.049 242 Q CB 0.446 29.221 28.738 0.062 0.000 1.168 242 Q HN 0.212 nan 8.270 nan 0.000 0.483 243 L N 2.005 123.363 121.223 0.226 0.000 2.418 243 L HA 0.284 4.623 4.340 -0.003 0.000 0.274 243 L C -0.174 176.841 176.870 0.241 0.000 1.135 243 L CA -0.030 54.960 54.840 0.250 0.000 0.870 243 L CB 0.707 42.953 42.059 0.312 0.000 1.154 243 L HN 0.114 nan 8.230 nan 0.000 0.462 244 A N 6.785 129.662 122.820 0.094 0.000 2.437 244 A HA 0.448 4.766 4.320 -0.003 0.000 0.303 244 A C -0.757 176.778 177.584 -0.081 0.000 1.324 244 A CA -0.264 51.747 52.037 -0.042 0.000 0.983 244 A CB -0.878 18.057 19.000 -0.108 0.000 1.142 244 A HN 0.784 nan 8.150 nan 0.000 0.541 245 Y N 0.174 120.349 120.300 -0.208 0.000 2.698 245 Y HA 0.768 5.316 4.550 -0.003 0.000 0.332 245 Y C -0.098 175.626 175.900 -0.292 0.000 1.119 245 Y CA -1.159 56.781 58.100 -0.265 0.000 1.109 245 Y CB 0.731 39.156 38.460 -0.059 0.000 1.308 245 Y HN 0.319 nan 8.280 nan 0.000 0.499 246 Y N -0.107 120.408 120.300 0.358 0.000 2.687 246 Y HA 0.538 5.087 4.550 -0.002 0.000 0.246 246 Y C 0.683 176.811 175.900 0.380 0.000 1.061 246 Y CA -0.038 58.260 58.100 0.329 0.000 1.400 246 Y CB 0.434 39.161 38.460 0.445 0.000 1.325 246 Y HN 0.583 nan 8.280 nan 0.000 0.498 247 R N -0.454 120.379 120.500 0.555 0.000 2.712 247 R HA 0.485 4.823 4.340 -0.003 0.000 0.272 247 R C -2.184 174.177 176.300 0.103 0.000 1.032 247 R CA -0.591 55.694 56.100 0.308 0.000 0.874 247 R CB 1.233 31.609 30.300 0.126 0.000 1.256 247 R HN 0.102 nan 8.270 nan 0.000 0.468 248 I N 2.455 123.020 120.570 -0.009 0.000 2.392 248 I HA 0.381 4.549 4.170 -0.003 0.000 0.295 248 I C -0.367 175.602 176.117 -0.248 0.000 0.985 248 I CA -0.910 60.257 61.300 -0.221 0.000 1.221 248 I CB 1.357 39.241 38.000 -0.193 0.000 1.366 248 I HN 0.396 nan 8.210 nan 0.000 0.467 249 H N 5.607 124.475 119.070 -0.336 0.000 2.457 249 H HA 0.350 4.904 4.556 -0.003 0.000 0.335 249 H C -0.636 174.477 175.328 -0.359 0.000 1.115 249 H CA -0.978 54.909 56.048 -0.268 0.000 1.219 249 H CB 1.466 31.006 29.762 -0.370 0.000 1.471 249 H HN 0.468 nan 8.280 nan 0.000 0.491 250 F N 0.682 120.642 119.950 0.016 0.000 2.791 250 F HA 0.128 4.653 4.527 -0.003 0.000 0.308 250 F C 1.349 177.131 175.800 -0.031 0.000 1.138 250 F CA -0.540 57.452 58.000 -0.013 0.000 1.294 250 F CB 0.374 39.355 39.000 -0.031 0.000 0.975 250 F HN 0.456 nan 8.300 nan 0.000 0.512 251 D N 0.218 120.656 120.400 0.063 0.000 2.158 251 D HA -0.165 4.474 4.640 -0.003 0.000 0.197 251 D C 0.728 177.040 176.300 0.019 0.000 0.995 251 D CA 1.176 55.184 54.000 0.012 0.000 0.846 251 D CB 0.258 41.036 40.800 -0.037 0.000 0.941 251 D HN 0.281 nan 8.370 nan 0.000 0.456 252 E N 0.331 120.539 120.200 0.014 0.000 2.149 252 E HA 0.152 4.501 4.350 -0.003 0.000 0.255 252 E C -1.931 174.694 176.600 0.043 0.000 0.888 252 E CA -2.050 54.362 56.400 0.020 0.000 0.742 252 E CB 2.245 31.947 29.700 0.004 0.000 1.164 252 E HN -0.087 nan 8.360 nan 0.000 0.422 253 P HA -0.055 nan 4.420 nan 0.000 0.222 253 P C 0.964 178.377 177.300 0.189 0.000 1.147 253 P CA 0.823 64.026 63.100 0.172 0.000 0.790 253 P CB 0.284 32.009 31.700 0.042 0.000 0.780 254 R N -0.431 120.137 120.500 0.113 0.000 2.236 254 R HA 0.061 4.399 4.340 -0.003 0.000 0.208 254 R C 0.575 176.906 176.300 0.052 0.000 1.036 254 R CA 0.823 56.989 56.100 0.110 0.000 1.001 254 R CB -0.091 30.250 30.300 0.068 0.000 0.896 254 R HN 0.162 nan 8.270 nan 0.000 0.464 255 K N 0.192 120.598 120.400 0.009 0.000 2.992 255 K HA 0.250 4.569 4.320 -0.003 0.000 0.178 255 K C -2.742 173.783 176.600 -0.125 0.000 1.122 255 K CA -1.532 54.728 56.287 -0.046 0.000 0.926 255 K CB 2.018 34.502 32.500 -0.028 0.000 1.121 255 K HN -0.148 nan 8.250 nan 0.000 0.610 256 P HA -0.040 nan 4.420 nan 0.000 0.266 256 P C -0.702 176.412 177.300 -0.310 0.000 1.195 256 P CA -0.196 62.601 63.100 -0.504 0.000 0.768 256 P CB 0.801 32.066 31.700 -0.726 0.000 0.838 257 V N 4.269 124.012 119.914 -0.285 0.000 2.513 257 V HA 0.464 4.582 4.120 -0.003 0.000 0.299 257 V C -0.459 175.562 176.094 -0.122 0.000 1.035 257 V CA -0.420 61.815 62.300 -0.109 0.000 0.889 257 V CB 1.316 33.139 31.823 0.001 0.000 0.988 257 V HN 0.362 nan 8.190 nan 0.000 0.440 258 F N 4.361 124.223 119.950 -0.147 0.000 2.460 258 F HA 0.627 5.152 4.527 -0.004 0.000 0.341 258 F C -1.285 174.601 175.800 0.143 0.000 1.130 258 F CA -2.200 55.725 58.000 -0.125 0.000 0.962 258 F CB 1.371 40.297 39.000 -0.124 0.000 1.171 258 F HN 0.474 nan 8.300 nan 0.000 0.436 259 W N 8.043 129.299 121.300 -0.073 0.000 2.342 259 W HA 0.469 5.127 4.660 -0.003 0.000 0.310 259 W C -1.066 175.365 176.519 -0.147 0.000 1.128 259 W CA -1.066 56.212 57.345 -0.111 0.000 1.322 259 W CB 0.662 30.093 29.460 -0.050 0.000 1.251 259 W HN 0.172 nan 8.180 nan 0.000 0.439 260 L N 2.417 123.580 121.223 -0.100 0.000 2.344 260 L HA 0.381 4.720 4.340 -0.003 0.000 0.272 260 L C 0.752 177.632 176.870 0.016 0.000 1.035 260 L CA -0.869 53.868 54.840 -0.172 0.000 0.807 260 L CB 1.358 43.233 42.059 -0.307 0.000 1.237 260 L HN 0.310 nan 8.230 nan 0.000 0.442 261 S N 1.955 117.610 115.700 -0.076 0.000 2.549 261 S HA 0.193 4.662 4.470 -0.003 0.000 0.279 261 S C 1.271 175.851 174.600 -0.034 0.000 1.321 261 S CA -0.158 58.031 58.200 -0.019 0.000 1.054 261 S CB 0.486 63.567 63.200 -0.200 0.000 0.899 261 S HN 0.692 nan 8.310 nan 0.000 0.497 262 R N 2.909 123.402 120.500 -0.011 0.000 2.057 262 R HA -0.073 4.265 4.340 -0.003 0.000 0.229 262 R C 1.870 178.154 176.300 -0.026 0.000 1.136 262 R CA 1.778 57.862 56.100 -0.026 0.000 0.952 262 R CB -0.533 29.753 30.300 -0.024 0.000 0.848 262 R HN 0.771 nan 8.270 nan 0.000 0.430 263 Q N -0.158 119.629 119.800 -0.023 0.000 2.364 263 Q HA -0.070 4.268 4.340 -0.003 0.000 0.209 263 Q C 1.515 177.501 176.000 -0.023 0.000 0.977 263 Q CA 1.409 57.202 55.803 -0.017 0.000 0.885 263 Q CB 0.185 28.919 28.738 -0.006 0.000 0.941 263 Q HN 0.296 nan 8.270 nan 0.000 0.464 264 R N -0.643 119.831 120.500 -0.043 0.000 2.404 264 R HA 0.137 4.475 4.340 -0.003 0.000 0.237 264 R C -0.176 176.108 176.300 -0.027 0.000 0.907 264 R CA -0.202 55.875 56.100 -0.039 0.000 1.063 264 R CB 0.296 30.557 30.300 -0.065 0.000 1.134 264 R HN 0.105 nan 8.270 nan 0.000 0.529 265 N N 1.028 119.710 118.700 -0.030 0.000 2.434 265 N HA -0.078 4.660 4.740 -0.003 0.000 0.268 265 N C 0.909 176.420 175.510 0.001 0.000 1.256 265 N CA 0.450 53.489 53.050 -0.017 0.000 0.914 265 N CB 0.965 39.435 38.487 -0.028 0.000 1.088 265 N HN 0.088 nan 8.380 nan 0.000 0.478 266 T N 0.908 115.474 114.554 0.019 0.000 3.060 266 T HA 0.166 4.514 4.350 -0.003 0.000 0.249 266 T C 0.945 175.665 174.700 0.033 0.000 1.079 266 T CA -0.003 62.112 62.100 0.025 0.000 1.013 266 T CB -0.095 68.792 68.868 0.032 0.000 0.975 266 T HN 0.369 nan 8.240 nan 0.000 0.518 267 M N 2.489 122.113 119.600 0.039 0.000 2.163 267 M HA 0.421 4.900 4.480 -0.003 0.000 0.305 267 M C 0.739 177.057 176.300 0.029 0.000 1.166 267 M CA -0.613 54.716 55.300 0.049 0.000 1.132 267 M CB 0.979 33.619 32.600 0.068 0.000 1.413 267 M HN 0.314 nan 8.290 nan 0.000 0.478 268 S N -0.311 115.409 115.700 0.032 0.000 2.718 268 S HA 0.346 4.815 4.470 -0.003 0.000 0.300 268 S C 0.606 175.217 174.600 0.017 0.000 1.117 268 S CA -0.888 57.324 58.200 0.021 0.000 1.002 268 S CB 1.736 64.950 63.200 0.022 0.000 1.092 268 S HN 0.795 nan 8.310 nan 0.000 0.542 269 K N 1.286 121.692 120.400 0.010 0.000 2.015 269 K HA -0.251 4.068 4.320 -0.003 0.000 0.216 269 K C 2.123 178.730 176.600 0.012 0.000 1.052 269 K CA 2.183 58.474 56.287 0.007 0.000 0.937 269 K CB -0.489 32.013 32.500 0.003 0.000 0.719 269 K HN 0.712 nan 8.250 nan 0.000 0.446 270 K N 0.540 120.950 120.400 0.016 0.000 2.057 270 K HA -0.168 4.150 4.320 -0.003 0.000 0.206 270 K C 1.880 178.500 176.600 0.034 0.000 1.050 270 K CA 1.862 58.162 56.287 0.021 0.000 0.935 270 K CB -0.041 32.471 32.500 0.019 0.000 0.715 270 K HN 0.296 nan 8.250 nan 0.000 0.439 271 E N 0.594 120.820 120.200 0.043 0.000 2.070 271 E HA -0.222 4.126 4.350 -0.003 0.000 0.197 271 E C 1.952 178.595 176.600 0.071 0.000 1.004 271 E CA 1.801 58.243 56.400 0.070 0.000 0.805 271 E CB -0.183 29.564 29.700 0.079 0.000 0.744 271 E HN 0.327 nan 8.360 nan 0.000 0.451 272 L N 0.856 122.102 121.223 0.039 0.000 2.265 272 L HA -0.187 4.152 4.340 -0.003 0.000 0.215 272 L C 2.046 178.922 176.870 0.011 0.000 1.117 272 L CA 1.091 55.940 54.840 0.014 0.000 0.782 272 L CB -0.432 41.624 42.059 -0.005 0.000 0.914 272 L HN 0.197 nan 8.230 nan 0.000 0.441 273 E N -0.807 119.404 120.200 0.018 0.000 2.371 273 E HA -0.061 4.287 4.350 -0.003 0.000 0.194 273 E C 2.062 178.675 176.600 0.021 0.000 1.012 273 E CA 0.490 56.897 56.400 0.011 0.000 0.860 273 E CB -0.044 29.660 29.700 0.006 0.000 0.811 273 E HN 0.277 nan 8.360 nan 0.000 0.502 274 V N 1.658 121.600 119.914 0.046 0.000 2.244 274 V HA -0.248 3.870 4.120 -0.003 0.000 0.244 274 V C 2.296 178.436 176.094 0.077 0.000 1.042 274 V CA 1.402 63.745 62.300 0.072 0.000 1.006 274 V CB -0.566 31.328 31.823 0.118 0.000 0.641 274 V HN 0.202 nan 8.190 nan 0.000 0.446 275 L N 0.670 121.938 121.223 0.075 0.000 2.010 275 L HA -0.247 4.091 4.340 -0.003 0.000 0.219 275 L C 2.657 179.516 176.870 -0.019 0.000 1.077 275 L CA 2.524 57.365 54.840 0.002 0.000 0.773 275 L CB -1.154 40.837 42.059 -0.114 0.000 0.892 275 L HN 0.378 nan 8.230 nan 0.000 0.436 276 S N -1.741 113.950 115.700 -0.015 0.000 2.407 276 S HA -0.300 4.168 4.470 -0.003 0.000 0.235 276 S C 1.982 176.541 174.600 -0.068 0.000 1.036 276 S CA 1.765 59.944 58.200 -0.036 0.000 1.013 276 S CB -0.211 62.976 63.200 -0.022 0.000 0.820 276 S HN 0.648 nan 8.310 nan 0.000 0.476 277 Q N 0.589 120.363 119.800 -0.043 0.000 2.123 277 Q HA 0.168 4.506 4.340 -0.003 0.000 0.196 277 Q C 2.075 178.022 176.000 -0.087 0.000 0.958 277 Q CA 1.390 57.160 55.803 -0.055 0.000 0.841 277 Q CB -0.102 28.623 28.738 -0.021 0.000 0.915 277 Q HN 0.505 nan 8.270 nan 0.000 0.455 278 K N -0.206 120.164 120.400 -0.051 0.000 2.057 278 K HA -0.111 4.207 4.320 -0.003 0.000 0.207 278 K C 1.967 178.363 176.600 -0.341 0.000 1.049 278 K CA 1.270 57.504 56.287 -0.089 0.000 0.931 278 K CB -0.183 32.410 32.500 0.155 0.000 0.714 278 K HN 0.180 nan 8.250 nan 0.000 0.440 279 L N 0.478 121.484 121.223 -0.361 0.000 2.056 279 L HA -0.113 4.225 4.340 -0.003 0.000 0.207 279 L C 2.693 179.326 176.870 -0.394 0.000 1.078 279 L CA 1.011 55.557 54.840 -0.491 0.000 0.749 279 L CB -0.447 41.372 42.059 -0.400 0.000 0.901 279 L HN 0.168 nan 8.230 nan 0.000 0.433 280 R N 0.705 121.039 120.500 -0.277 0.000 2.117 280 R HA -0.227 4.111 4.340 -0.003 0.000 0.243 280 R C 2.238 178.376 176.300 -0.271 0.000 1.143 280 R CA 1.674 57.625 56.100 -0.249 0.000 0.968 280 R CB -0.226 29.975 30.300 -0.165 0.000 0.863 280 R HN 0.376 nan 8.270 nan 0.000 0.444 281 A N 0.774 123.444 122.820 -0.250 0.000 1.929 281 A HA -0.072 4.247 4.320 -0.003 0.000 0.216 281 A C 2.122 179.536 177.584 -0.284 0.000 1.176 281 A CA 0.750 52.655 52.037 -0.221 0.000 0.628 281 A CB -0.364 18.539 19.000 -0.163 0.000 0.816 281 A HN 0.403 nan 8.150 nan 0.000 0.444 282 L N -1.355 119.624 121.223 -0.407 0.000 2.395 282 L HA 0.154 4.492 4.340 -0.003 0.000 0.218 282 L C 0.523 177.134 176.870 -0.433 0.000 1.130 282 L CA 0.607 55.167 54.840 -0.467 0.000 0.826 282 L CB -0.062 41.533 42.059 -0.773 0.000 0.941 282 L HN 0.382 nan 8.230 nan 0.000 0.451 283 M N 0.090 119.387 119.600 -0.506 0.000 2.325 283 M HA 0.213 4.691 4.480 -0.003 0.000 0.305 283 M C -1.687 174.101 176.300 -0.853 0.000 1.047 283 M CA -1.641 53.188 55.300 -0.786 0.000 0.981 283 M CB 1.227 33.333 32.600 -0.824 0.000 1.307 283 M HN -0.225 nan 8.290 nan 0.000 0.418 284 P HA -0.213 nan 4.420 nan 0.000 0.217 284 P C 0.545 177.654 177.300 -0.318 0.000 1.148 284 P CA 1.702 64.596 63.100 -0.342 0.000 0.834 284 P CB -0.252 31.387 31.700 -0.101 0.000 0.783 285 Y N -2.919 117.217 120.300 -0.273 0.000 2.471 285 Y HA 0.592 5.141 4.550 -0.003 0.000 0.286 285 Y C 0.701 176.549 175.900 -0.086 0.000 1.188 285 Y CA -0.844 57.172 58.100 -0.141 0.000 1.286 285 Y CB -0.712 37.628 38.460 -0.200 0.000 1.072 285 Y HN -0.192 nan 8.280 nan 0.000 0.517 286 A N 0.812 123.482 122.820 -0.251 0.000 2.306 286 A HA 0.295 4.614 4.320 -0.003 0.000 0.314 286 A C 0.375 177.920 177.584 -0.066 0.000 1.164 286 A CA -0.499 51.488 52.037 -0.083 0.000 0.822 286 A CB 0.523 19.392 19.000 -0.220 0.000 1.130 286 A HN 0.351 nan 8.150 nan 0.000 0.496 287 D N 0.391 120.780 120.400 -0.018 0.000 2.162 287 D HA 0.026 4.664 4.640 -0.003 0.000 0.203 287 D C 0.866 177.135 176.300 -0.051 0.000 0.967 287 D CA 2.001 55.986 54.000 -0.025 0.000 0.840 287 D CB 0.181 40.978 40.800 -0.005 0.000 0.972 287 D HN 0.678 nan 8.370 nan 0.000 0.482 288 S N -1.506 114.157 115.700 -0.062 0.000 2.643 288 S HA 0.532 5.000 4.470 -0.003 0.000 0.270 288 S C -1.167 173.376 174.600 -0.094 0.000 1.166 288 S CA -0.913 57.244 58.200 -0.072 0.000 0.815 288 S CB 2.394 65.565 63.200 -0.047 0.000 1.139 288 S HN -0.185 nan 8.310 nan 0.000 0.472 289 V N 2.300 122.159 119.914 -0.092 0.000 2.445 289 V HA 0.436 4.554 4.120 -0.003 0.000 0.283 289 V C -0.361 175.704 176.094 -0.048 0.000 1.014 289 V CA -0.746 61.493 62.300 -0.103 0.000 0.852 289 V CB 1.210 32.945 31.823 -0.146 0.000 1.021 289 V HN 0.930 nan 8.190 nan 0.000 0.435 290 N N 4.056 122.734 118.700 -0.036 0.000 2.438 290 N HA 0.160 4.898 4.740 -0.003 0.000 0.267 290 N C -0.736 174.801 175.510 0.045 0.000 1.222 290 N CA -0.068 52.982 53.050 0.001 0.000 0.930 290 N CB 0.758 39.249 38.487 0.006 0.000 1.083 290 N HN 0.462 nan 8.380 nan 0.000 0.476 291 I N 2.613 123.205 120.570 0.038 0.000 2.353 291 I HA 0.157 4.325 4.170 -0.003 0.000 0.293 291 I C 0.277 176.399 176.117 0.009 0.000 0.992 291 I CA 0.006 61.325 61.300 0.031 0.000 1.268 291 I CB 1.637 39.629 38.000 -0.015 0.000 1.387 291 I HN 0.303 nan 8.210 nan 0.000 0.478 292 T N 6.821 121.385 114.554 0.017 0.000 2.848 292 T HA 0.535 4.883 4.350 -0.003 0.000 0.285 292 T C -0.221 174.404 174.700 -0.125 0.000 0.995 292 T CA -0.656 61.414 62.100 -0.051 0.000 0.970 292 T CB 0.996 69.827 68.868 -0.061 0.000 0.976 292 T HN 0.207 nan 8.240 nan 0.000 0.441 293 L N 3.894 125.041 121.223 -0.127 0.000 2.371 293 L HA 0.520 4.858 4.340 -0.003 0.000 0.272 293 L C 0.065 176.833 176.870 -0.169 0.000 1.124 293 L CA -0.472 54.299 54.840 -0.116 0.000 0.816 293 L CB 0.436 42.449 42.059 -0.077 0.000 1.129 293 L HN 0.378 nan 8.230 nan 0.000 0.448 294 M N 1.815 121.355 119.600 -0.100 0.000 2.644 294 M HA 0.337 4.815 4.480 -0.003 0.000 0.304 294 M C -0.832 175.483 176.300 0.026 0.000 1.215 294 M CA -0.668 54.552 55.300 -0.133 0.000 0.871 294 M CB 2.109 34.564 32.600 -0.241 0.000 1.740 294 M HN 0.381 nan 8.290 nan 0.000 0.464 295 D N 1.568 121.975 120.400 0.011 0.000 2.347 295 D HA 0.149 4.787 4.640 -0.003 0.000 0.235 295 D C 0.170 176.508 176.300 0.063 0.000 1.149 295 D CA 0.021 54.040 54.000 0.031 0.000 0.850 295 D CB 1.100 41.907 40.800 0.012 0.000 1.061 295 D HN 0.390 nan 8.370 nan 0.000 0.487 296 D N 2.510 122.948 120.400 0.064 0.000 2.149 296 D HA -0.173 4.465 4.640 -0.003 0.000 0.194 296 D C 2.141 178.524 176.300 0.139 0.000 1.001 296 D CA 0.905 54.947 54.000 0.070 0.000 0.849 296 D CB 0.076 40.886 40.800 0.016 0.000 0.939 296 D HN 0.251 nan 8.370 nan 0.000 0.449 297 V N 0.870 120.842 119.914 0.096 0.000 2.324 297 V HA -0.294 3.824 4.120 -0.003 0.000 0.250 297 V C 2.480 178.597 176.094 0.039 0.000 1.060 297 V CA 2.179 64.525 62.300 0.078 0.000 1.042 297 V CB -0.945 30.913 31.823 0.058 0.000 0.650 297 V HN 0.269 nan 8.190 nan 0.000 0.450 298 T N 0.354 114.919 114.554 0.017 0.000 2.684 298 T HA -0.227 4.122 4.350 -0.003 0.000 0.267 298 T C 2.079 176.666 174.700 -0.189 0.000 1.036 298 T CA 1.758 63.856 62.100 -0.003 0.000 1.148 298 T CB -0.530 68.383 68.868 0.075 0.000 0.863 298 T HN 0.606 nan 8.240 nan 0.000 0.436 299 A N 1.477 124.034 122.820 -0.437 0.000 1.892 299 A HA 0.028 4.346 4.320 -0.003 0.000 0.218 299 A C 2.628 179.994 177.584 -0.364 0.000 1.188 299 A CA 2.147 53.576 52.037 -1.013 0.000 0.631 299 A CB -1.146 17.514 19.000 -0.567 0.000 0.822 299 A HN 0.543 nan 8.150 nan 0.000 0.447 300 A N -0.882 121.919 122.820 -0.031 0.000 1.930 300 A HA 0.254 4.572 4.320 -0.003 0.000 0.215 300 A C 2.410 180.009 177.584 0.024 0.000 1.176 300 A CA 1.614 53.699 52.037 0.080 0.000 0.632 300 A CB -1.311 17.793 19.000 0.174 0.000 0.819 300 A HN 0.755 nan 8.150 nan 0.000 0.445 301 G N -0.670 108.138 108.800 0.014 0.000 2.440 301 G HA2 -0.268 3.691 3.960 -0.003 0.000 0.218 301 G HA3 -0.268 3.691 3.960 -0.003 0.000 0.218 301 G C 1.603 176.505 174.900 0.003 0.000 1.154 301 G CA 1.059 46.173 45.100 0.024 0.000 0.767 301 G HN 0.608 nan 8.290 nan 0.000 0.552 302 Q N -0.137 119.660 119.800 -0.005 0.000 2.245 302 Q HA 0.139 4.478 4.340 -0.003 0.000 0.201 302 Q C 3.015 179.081 176.000 0.110 0.000 0.955 302 Q CA 0.710 56.575 55.803 0.104 0.000 0.870 302 Q CB -0.124 28.740 28.738 0.209 0.000 0.945 302 Q HN 0.489 nan 8.270 nan 0.000 0.461 303 A N 1.676 124.437 122.820 -0.099 0.000 1.858 303 A HA -0.247 4.072 4.320 -0.003 0.000 0.216 303 A C 1.851 179.137 177.584 -0.496 0.000 1.190 303 A CA 1.540 53.309 52.037 -0.447 0.000 0.617 303 A CB -0.473 17.899 19.000 -1.047 0.000 0.827 303 A HN 0.323 nan 8.150 nan 0.000 0.443 304 E N -0.222 119.660 120.200 -0.531 0.000 2.038 304 E HA -0.201 4.148 4.350 -0.003 0.000 0.195 304 E C 2.366 178.852 176.600 -0.189 0.000 1.000 304 E CA 1.145 57.306 56.400 -0.398 0.000 0.803 304 E CB -0.400 29.273 29.700 -0.046 0.000 0.750 304 E HN 0.600 nan 8.360 nan 0.000 0.448 305 A N 1.250 124.030 122.820 -0.067 0.000 1.908 305 A HA -0.140 4.178 4.320 -0.003 0.000 0.218 305 A C 2.436 179.985 177.584 -0.057 0.000 1.181 305 A CA 1.922 53.950 52.037 -0.014 0.000 0.627 305 A CB -1.033 17.990 19.000 0.038 0.000 0.818 305 A HN 0.371 nan 8.150 nan 0.000 0.445 306 G N -1.281 107.487 108.800 -0.053 0.000 2.551 306 G HA2 0.102 4.060 3.960 -0.003 0.000 0.216 306 G HA3 0.102 4.060 3.960 -0.003 0.000 0.216 306 G C 1.325 175.765 174.900 -0.766 0.000 1.137 306 G CA 0.766 45.779 45.100 -0.146 0.000 0.798 306 G HN 0.336 nan 8.290 nan 0.000 0.536 307 L N 0.511 121.338 121.223 -0.659 0.000 2.072 307 L HA 0.176 4.515 4.340 -0.003 0.000 0.205 307 L C 2.708 179.381 176.870 -0.329 0.000 1.079 307 L CA 1.553 55.991 54.840 -0.670 0.000 0.752 307 L CB -0.574 41.104 42.059 -0.635 0.000 0.906 307 L HN 0.115 nan 8.230 nan 0.000 0.436 308 K N -0.987 119.320 120.400 -0.155 0.000 1.985 308 K HA -0.198 4.121 4.320 -0.003 0.000 0.210 308 K C 2.002 178.547 176.600 -0.092 0.000 1.047 308 K CA 1.581 57.843 56.287 -0.040 0.000 0.932 308 K CB -0.248 32.269 32.500 0.029 0.000 0.716 308 K HN 0.341 nan 8.250 nan 0.000 0.439 309 Q N 0.357 120.090 119.800 -0.113 0.000 2.268 309 Q HA -0.249 4.089 4.340 -0.003 0.000 0.210 309 Q C 1.706 177.629 176.000 -0.129 0.000 0.988 309 Q CA 1.410 57.157 55.803 -0.094 0.000 0.883 309 Q CB -0.025 28.669 28.738 -0.073 0.000 0.911 309 Q HN 0.182 nan 8.270 nan 0.000 0.430 310 Q N -1.163 118.499 119.800 -0.230 0.000 2.319 310 Q HA 0.278 4.617 4.340 -0.003 0.000 0.202 310 Q C -0.271 175.640 176.000 -0.148 0.000 0.896 310 Q CA 0.500 56.165 55.803 -0.230 0.000 0.942 310 Q CB 0.644 29.121 28.738 -0.435 0.000 1.083 310 Q HN 0.361 nan 8.270 nan 0.000 0.510 311 A N 0.077 122.833 122.820 -0.108 0.000 2.667 311 A HA -0.188 4.130 4.320 -0.003 0.000 0.298 311 A C -0.749 176.811 177.584 -0.040 0.000 1.483 311 A CA 0.572 52.577 52.037 -0.053 0.000 0.738 311 A CB -2.184 16.792 19.000 -0.041 0.000 1.067 311 A HN 0.288 nan 8.150 nan 0.000 0.451 312 L N 0.891 122.095 121.223 -0.032 0.000 2.333 312 L HA 0.614 4.952 4.340 -0.003 0.000 0.280 312 L C -1.891 175.055 176.870 0.127 0.000 1.004 312 L CA -2.216 52.635 54.840 0.018 0.000 0.820 312 L CB 1.960 44.005 42.059 -0.023 0.000 1.247 312 L HN 0.292 nan 8.230 nan 0.000 0.416 313 P HA 0.255 nan 4.420 nan 0.000 0.279 313 P C -1.635 175.763 177.300 0.164 0.000 1.239 313 P CA -0.089 63.049 63.100 0.064 0.000 0.789 313 P CB 0.838 32.542 31.700 0.007 0.000 0.933 314 Y N -2.006 118.320 120.300 0.043 0.000 2.624 314 Y HA 0.656 5.204 4.550 -0.003 0.000 0.334 314 Y C -1.357 174.585 175.900 0.070 0.000 1.155 314 Y CA -1.205 56.944 58.100 0.082 0.000 1.046 314 Y CB 0.697 39.248 38.460 0.152 0.000 1.316 314 Y HN 0.303 nan 8.280 nan 0.000 0.457 315 S N 2.343 118.175 115.700 0.219 0.000 2.519 315 S HA 0.487 4.955 4.470 -0.003 0.000 0.309 315 S C -0.903 173.771 174.600 0.123 0.000 1.100 315 S CA -0.881 57.377 58.200 0.095 0.000 1.059 315 S CB 0.822 64.029 63.200 0.012 0.000 1.008 315 S HN 0.832 nan 8.310 nan 0.000 0.478 316 R N 3.418 123.946 120.500 0.046 0.000 2.490 316 R HA 0.360 4.698 4.340 -0.003 0.000 0.280 316 R C -0.739 175.417 176.300 -0.241 0.000 1.077 316 R CA -0.271 55.665 56.100 -0.273 0.000 1.065 316 R CB 0.402 30.551 30.300 -0.252 0.000 1.003 316 R HN 0.557 nan 8.270 nan 0.000 0.470 317 R N 3.672 123.973 120.500 -0.331 0.000 2.468 317 R HA 0.256 4.594 4.340 -0.003 0.000 0.302 317 R C -0.961 175.240 176.300 -0.164 0.000 1.041 317 R CA -0.999 54.987 56.100 -0.191 0.000 0.899 317 R CB 1.402 31.616 30.300 -0.144 0.000 1.167 317 R HN 0.670 nan 8.270 nan 0.000 0.483 318 N N 2.564 121.192 118.700 -0.121 0.000 2.444 318 N HA 0.186 4.924 4.740 -0.003 0.000 0.255 318 N C 0.342 175.870 175.510 0.030 0.000 1.255 318 N CA 0.102 53.101 53.050 -0.085 0.000 0.933 318 N CB 0.675 39.104 38.487 -0.096 0.000 1.143 318 N HN 0.701 nan 8.380 nan 0.000 0.453 319 H N -2.206 116.795 119.070 -0.115 0.000 3.150 319 H HA 0.398 4.952 4.556 -0.003 0.000 0.270 319 H C 0.257 175.554 175.328 -0.053 0.000 1.573 319 H CA -0.761 55.240 56.048 -0.078 0.000 1.195 319 H CB 0.546 30.259 29.762 -0.082 0.000 1.874 319 H HN -0.016 nan 8.280 nan 0.000 0.691 320 K N 0.185 120.537 120.400 -0.079 0.000 1.965 320 K HA 0.080 4.398 4.320 -0.003 0.000 0.214 320 K C 1.763 178.214 176.600 -0.247 0.000 1.042 320 K CA 1.501 57.734 56.287 -0.091 0.000 0.950 320 K CB -0.921 31.611 32.500 0.055 0.000 0.733 320 K HN 0.795 nan 8.250 nan 0.000 0.441 321 G N 0.160 108.807 108.800 -0.255 0.000 3.414 321 G HA2 0.365 4.323 3.960 -0.003 0.000 0.258 321 G HA3 0.365 4.323 3.960 -0.003 0.000 0.258 321 G C 0.507 175.210 174.900 -0.329 0.000 1.348 321 G CA 0.668 45.681 45.100 -0.147 0.000 1.319 321 G HN 0.585 nan 8.290 nan 0.000 0.555 322 G N -1.383 107.005 108.800 -0.688 0.000 2.541 322 G HA2 0.030 3.988 3.960 -0.003 0.000 0.208 322 G HA3 0.030 3.988 3.960 -0.003 0.000 0.208 322 G C -0.905 173.523 174.900 -0.787 0.000 1.191 322 G CA -0.151 44.473 45.100 -0.793 0.000 1.217 322 G HN 0.878 nan 8.290 nan 0.000 0.566 323 V N 0.534 120.124 119.914 -0.541 0.000 2.841 323 V HA 0.764 4.882 4.120 -0.003 0.000 0.310 323 V C -0.126 175.851 176.094 -0.196 0.000 1.090 323 V CA -0.139 61.978 62.300 -0.303 0.000 0.930 323 V CB 1.881 33.438 31.823 -0.444 0.000 1.014 323 V HN 1.057 nan 8.190 nan 0.000 0.425 324 T N 3.563 117.955 114.554 -0.270 0.000 2.885 324 T HA 0.720 5.069 4.350 -0.003 0.000 0.285 324 T C -1.089 173.306 174.700 -0.508 0.000 1.019 324 T CA -0.179 61.756 62.100 -0.275 0.000 1.010 324 T CB 1.199 69.949 68.868 -0.196 0.000 1.022 324 T HN 0.335 nan 8.240 nan 0.000 0.466 325 F N 1.618 121.402 119.950 -0.275 0.000 2.434 325 F HA 0.426 4.951 4.527 -0.003 0.000 0.355 325 F C -0.081 175.713 175.800 -0.010 0.000 1.115 325 F CA -0.970 56.924 58.000 -0.178 0.000 1.010 325 F CB 1.202 39.965 39.000 -0.395 0.000 1.234 325 F HN 0.189 nan 8.300 nan 0.000 0.439 326 V N 5.320 125.323 119.914 0.148 0.000 2.427 326 V HA 0.193 4.312 4.120 -0.003 0.000 0.268 326 V C 0.489 176.709 176.094 0.210 0.000 1.046 326 V CA -0.457 61.926 62.300 0.139 0.000 0.970 326 V CB 0.693 32.555 31.823 0.066 0.000 1.001 326 V HN 0.518 nan 8.190 nan 0.000 0.476 327 I N 6.012 126.703 120.570 0.203 0.000 2.337 327 I HA 0.242 4.410 4.170 -0.003 0.000 0.291 327 I C 0.677 176.870 176.117 0.126 0.000 1.046 327 I CA 0.135 61.550 61.300 0.192 0.000 1.324 327 I CB 0.618 38.720 38.000 0.169 0.000 1.409 327 I HN 0.745 nan 8.210 nan 0.000 0.494 328 Q N 4.496 124.364 119.800 0.114 0.000 2.738 328 Q HA 0.754 5.092 4.340 -0.003 0.000 0.197 328 Q C 0.134 176.163 176.000 0.048 0.000 1.012 328 Q CA -0.979 54.864 55.803 0.066 0.000 0.968 328 Q CB 1.146 29.912 28.738 0.047 0.000 1.590 328 Q HN 0.765 nan 8.270 nan 0.000 0.490 329 G N -0.230 108.587 108.800 0.028 0.000 2.716 329 G HA2 0.039 3.997 3.960 -0.003 0.000 0.686 329 G HA3 0.039 3.997 3.960 -0.003 0.000 0.686 329 G C -0.564 174.347 174.900 0.018 0.000 1.337 329 G CA -0.554 44.557 45.100 0.019 0.000 0.829 329 G HN 0.782 nan 8.290 nan 0.000 0.599 330 A N 0.909 123.736 122.820 0.012 0.000 2.488 330 A HA 0.590 4.908 4.320 -0.003 0.000 0.249 330 A C 0.532 178.123 177.584 0.012 0.000 1.083 330 A CA 0.417 52.461 52.037 0.011 0.000 0.768 330 A CB 0.129 19.133 19.000 0.007 0.000 1.017 330 A HN 1.416 nan 8.150 nan 0.000 0.496 331 L N 3.063 124.294 121.223 0.014 0.000 2.342 331 L HA 0.266 4.604 4.340 -0.003 0.000 0.276 331 L C 0.059 176.935 176.870 0.011 0.000 0.997 331 L CA -0.815 54.033 54.840 0.014 0.000 0.838 331 L CB 1.447 43.518 42.059 0.020 0.000 1.224 331 L HN 0.795 nan 8.230 nan 0.000 0.416 332 D N 1.372 121.776 120.400 0.007 0.000 2.383 332 D HA -0.152 4.486 4.640 -0.003 0.000 0.233 332 D C 0.907 177.211 176.300 0.007 0.000 1.233 332 D CA 0.399 54.403 54.000 0.006 0.000 0.881 332 D CB 0.895 41.696 40.800 0.003 0.000 1.212 332 D HN 0.524 nan 8.370 nan 0.000 0.467 333 D N 0.901 121.305 120.400 0.006 0.000 2.084 333 D HA -0.154 4.484 4.640 -0.003 0.000 0.194 333 D C 1.852 178.156 176.300 0.006 0.000 0.990 333 D CA 0.864 54.868 54.000 0.007 0.000 0.826 333 D CB -0.253 40.551 40.800 0.007 0.000 0.971 333 D HN 0.195 nan 8.370 nan 0.000 0.453 334 V N 0.702 120.618 119.914 0.004 0.000 2.515 334 V HA -0.177 3.941 4.120 -0.003 0.000 0.250 334 V C 1.858 177.952 176.094 -0.000 0.000 1.058 334 V CA 1.794 64.095 62.300 0.002 0.000 1.064 334 V CB -0.242 31.581 31.823 -0.000 0.000 0.675 334 V HN 0.204 nan 8.190 nan 0.000 0.461 335 E N -0.502 119.698 120.200 -0.000 0.000 2.204 335 E HA -0.160 4.189 4.350 -0.003 0.000 0.194 335 E C 2.110 178.711 176.600 0.000 0.000 0.989 335 E CA 1.137 57.536 56.400 -0.003 0.000 0.824 335 E CB -0.006 29.693 29.700 -0.002 0.000 0.756 335 E HN 0.480 nan 8.360 nan 0.000 0.477 336 I N 0.730 121.304 120.570 0.006 0.000 2.235 336 I HA -0.185 3.983 4.170 -0.003 0.000 0.241 336 I C 2.344 178.466 176.117 0.009 0.000 1.085 336 I CA 0.695 62.002 61.300 0.011 0.000 1.378 336 I CB -0.798 37.212 38.000 0.016 0.000 1.076 336 I HN 0.196 nan 8.210 nan 0.000 0.415 337 L N 1.565 122.792 121.223 0.008 0.000 2.079 337 L HA -0.208 4.131 4.340 -0.003 0.000 0.210 337 L C 2.756 179.630 176.870 0.007 0.000 1.081 337 L CA 1.817 56.661 54.840 0.008 0.000 0.752 337 L CB -0.946 41.118 42.059 0.007 0.000 0.896 337 L HN 0.245 nan 8.230 nan 0.000 0.433 338 R N -0.414 120.088 120.500 0.003 0.000 2.083 338 R HA -0.168 4.170 4.340 -0.003 0.000 0.237 338 R C 2.076 178.383 176.300 0.011 0.000 1.137 338 R CA 1.674 57.776 56.100 0.003 0.000 0.951 338 R CB -0.498 29.795 30.300 -0.012 0.000 0.851 338 R HN 0.411 nan 8.270 nan 0.000 0.434 339 A N 1.375 124.195 122.820 -0.001 0.000 1.898 339 A HA -0.089 4.230 4.320 -0.003 0.000 0.216 339 A C 2.198 179.780 177.584 -0.004 0.000 1.181 339 A CA 1.006 53.043 52.037 0.001 0.000 0.620 339 A CB -0.430 18.568 19.000 -0.004 0.000 0.819 339 A HN 0.248 nan 8.150 nan 0.000 0.442 340 R N -0.195 120.301 120.500 -0.008 0.000 2.083 340 R HA -0.158 4.180 4.340 -0.003 0.000 0.237 340 R C 2.293 178.569 176.300 -0.040 0.000 1.137 340 R CA 1.907 57.994 56.100 -0.022 0.000 0.951 340 R CB -0.881 29.420 30.300 0.002 0.000 0.851 340 R HN 0.764 nan 8.270 nan 0.000 0.434 341 Q N -0.900 118.895 119.800 -0.008 0.000 2.050 341 Q HA -0.143 4.196 4.340 -0.003 0.000 0.202 341 Q C 1.931 177.917 176.000 -0.022 0.000 0.980 341 Q CA 1.622 57.421 55.803 -0.007 0.000 0.840 341 Q CB -0.251 28.498 28.738 0.018 0.000 0.898 341 Q HN 0.301 nan 8.270 nan 0.000 0.424 342 F N 0.154 120.016 119.950 -0.147 0.000 2.216 342 F HA -0.176 4.349 4.527 -0.003 0.000 0.300 342 F C 1.717 177.344 175.800 -0.289 0.000 1.085 342 F CA 0.853 58.744 58.000 -0.182 0.000 1.326 342 F CB 0.083 38.960 39.000 -0.204 0.000 1.027 342 F HN -0.179 nan 8.300 nan 0.000 0.497 343 V N 0.481 120.062 119.914 -0.556 0.000 2.407 343 V HA -0.205 3.914 4.120 -0.003 0.000 0.245 343 V C 2.042 177.731 176.094 -0.676 0.000 1.041 343 V CA 1.843 63.571 62.300 -0.953 0.000 1.040 343 V CB -0.669 30.625 31.823 -0.880 0.000 0.671 343 V HN 0.248 nan 8.190 nan 0.000 0.455 344 D N 0.100 120.319 120.400 -0.302 0.000 2.106 344 D HA -0.200 4.438 4.640 -0.003 0.000 0.191 344 D C 2.408 178.647 176.300 -0.102 0.000 0.997 344 D CA 1.979 55.927 54.000 -0.086 0.000 0.834 344 D CB -0.392 40.396 40.800 -0.021 0.000 0.956 344 D HN 0.359 nan 8.370 nan 0.000 0.448 345 S N -0.812 114.774 115.700 -0.190 0.000 2.365 345 S HA -0.247 4.222 4.470 -0.003 0.000 0.225 345 S C 1.977 176.460 174.600 -0.196 0.000 1.039 345 S CA 1.202 59.295 58.200 -0.178 0.000 1.033 345 S CB -0.452 62.634 63.200 -0.190 0.000 0.887 345 S HN 0.373 nan 8.310 nan 0.000 0.447 346 Y N 0.354 120.321 120.300 -0.554 0.000 2.200 346 Y HA -0.096 4.453 4.550 -0.003 0.000 0.290 346 Y C 1.899 177.846 175.900 0.078 0.000 1.137 346 Y CA 1.691 59.582 58.100 -0.349 0.000 1.163 346 Y CB -0.531 37.518 38.460 -0.686 0.000 0.988 346 Y HN 0.423 nan 8.280 nan 0.000 0.518 347 Y N -0.381 119.994 120.300 0.125 0.000 2.274 347 Y HA -0.231 4.318 4.550 -0.002 0.000 0.290 347 Y C 2.613 178.545 175.900 0.054 0.000 1.145 347 Y CA 0.730 58.925 58.100 0.159 0.000 1.203 347 Y CB -0.155 38.403 38.460 0.164 0.000 0.984 347 Y HN 0.010 nan 8.280 nan 0.000 0.533 348 R N -0.586 119.994 120.500 0.134 0.000 2.120 348 R HA -0.118 4.221 4.340 -0.003 0.000 0.234 348 R C 2.032 178.311 176.300 -0.034 0.000 1.123 348 R CA 1.784 57.911 56.100 0.045 0.000 0.975 348 R CB -0.245 30.044 30.300 -0.018 0.000 0.866 348 R HN 0.229 nan 8.270 nan 0.000 0.446 349 T N -1.588 112.893 114.554 -0.121 0.000 2.901 349 T HA -0.052 4.296 4.350 -0.003 0.000 0.252 349 T C 0.804 175.303 174.700 -0.335 0.000 1.035 349 T CA 0.858 62.741 62.100 -0.361 0.000 1.142 349 T CB -0.020 68.597 68.868 -0.418 0.000 0.869 349 T HN 0.379 nan 8.240 nan 0.000 0.442 350 W N 1.111 122.319 121.300 -0.153 0.000 2.998 350 W HA 0.506 5.164 4.660 -0.003 0.000 0.336 350 W C 1.278 177.943 176.519 0.243 0.000 1.112 350 W CA 0.035 57.364 57.345 -0.026 0.000 1.682 350 W CB 0.125 29.378 29.460 -0.345 0.000 1.065 350 W HN 0.483 nan 8.180 nan 0.000 0.570 351 G N 0.688 109.736 108.800 0.414 0.000 2.894 351 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.247 351 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.247 351 G C 0.720 175.829 174.900 0.348 0.000 1.442 351 G CA -0.335 44.963 45.100 0.329 0.000 0.897 351 G HN 0.451 nan 8.290 nan 0.000 0.550 352 G N -0.944 107.865 108.800 0.015 0.000 3.088 352 G HA2 0.262 4.220 3.960 -0.003 0.000 0.217 352 G HA3 0.262 4.220 3.960 -0.003 0.000 0.217 352 G C 1.336 176.297 174.900 0.102 0.000 1.159 352 G CA 0.771 45.814 45.100 -0.095 0.000 0.760 352 G HN 0.741 nan 8.290 nan 0.000 0.550 353 R N -1.176 119.403 120.500 0.132 0.000 2.307 353 R HA 0.113 4.451 4.340 -0.003 0.000 0.199 353 R C 1.223 177.637 176.300 0.189 0.000 1.000 353 R CA 0.602 56.742 56.100 0.068 0.000 1.023 353 R CB 0.013 30.230 30.300 -0.139 0.000 0.908 353 R HN 0.498 nan 8.270 nan 0.000 0.473 354 Y N -0.712 119.677 120.300 0.148 0.000 3.116 354 Y HA 0.233 4.781 4.550 -0.003 0.000 0.220 354 Y C 0.184 176.205 175.900 0.203 0.000 0.965 354 Y CA -0.262 57.928 58.100 0.150 0.000 1.476 354 Y CB 0.701 39.286 38.460 0.209 0.000 1.493 354 Y HN -0.344 nan 8.280 nan 0.000 0.423 355 V N 5.011 125.094 119.914 0.281 0.000 2.498 355 V HA 0.293 4.411 4.120 -0.003 0.000 0.279 355 V C -0.650 175.553 176.094 0.181 0.000 1.048 355 V CA -0.433 61.938 62.300 0.118 0.000 0.967 355 V CB 1.073 32.991 31.823 0.157 0.000 0.988 355 V HN 0.253 nan 8.190 nan 0.000 0.473 356 Q N 3.909 123.720 119.800 0.019 0.000 2.416 356 Q HA 0.642 4.980 4.340 -0.003 0.000 0.279 356 Q C -1.432 174.487 176.000 -0.136 0.000 1.101 356 Q CA -0.566 55.312 55.803 0.126 0.000 0.830 356 Q CB 2.639 31.440 28.738 0.105 0.000 1.402 356 Q HN 0.545 nan 8.270 nan 0.000 0.445 357 F N -0.060 120.026 119.950 0.226 0.000 2.540 357 F HA 0.727 5.252 4.527 -0.003 0.000 0.317 357 F C -0.268 175.607 175.800 0.124 0.000 1.104 357 F CA -0.832 57.254 58.000 0.143 0.000 0.913 357 F CB 2.259 41.278 39.000 0.032 0.000 1.170 357 F HN 0.617 nan 8.300 nan 0.000 0.450 358 A N 3.301 126.276 122.820 0.257 0.000 2.435 358 A HA 0.837 5.155 4.320 -0.003 0.000 0.304 358 A C -1.299 176.377 177.584 0.154 0.000 1.064 358 A CA -0.686 51.453 52.037 0.170 0.000 0.727 358 A CB 1.157 20.217 19.000 0.100 0.000 1.284 358 A HN 0.561 nan 8.150 nan 0.000 0.415 359 I N 1.777 122.418 120.570 0.117 0.000 2.325 359 I HA 0.221 4.389 4.170 -0.003 0.000 0.291 359 I C 0.748 176.907 176.117 0.070 0.000 1.019 359 I CA -0.005 61.350 61.300 0.092 0.000 1.302 359 I CB 0.732 38.776 38.000 0.073 0.000 1.401 359 I HN 0.871 nan 8.210 nan 0.000 0.485 360 E N 6.173 126.412 120.200 0.065 0.000 2.384 360 E HA 0.188 4.536 4.350 -0.003 0.000 0.266 360 E C -1.022 175.600 176.600 0.036 0.000 1.012 360 E CA -0.385 56.042 56.400 0.046 0.000 0.901 360 E CB 0.826 30.552 29.700 0.043 0.000 0.967 360 E HN 0.447 nan 8.360 nan 0.000 0.435 361 L N 5.051 126.291 121.223 0.028 0.000 2.292 361 L HA 0.294 4.632 4.340 -0.003 0.000 0.284 361 L C 0.346 177.226 176.870 0.018 0.000 1.065 361 L CA -0.612 54.241 54.840 0.023 0.000 0.806 361 L CB 0.923 42.994 42.059 0.020 0.000 1.175 361 L HN 0.436 nan 8.230 nan 0.000 0.431 362 K N 0.000 120.410 120.400 0.016 0.000 2.780 362 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 362 K CA 0.000 56.294 56.287 0.012 0.000 0.838 362 K CB 0.000 32.507 32.500 0.011 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543