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 3htm_1_D DATA FIRST_RESID 177 DATA SEQUENCE NXVKVPECRL ADELGGLWEN SRFTDCCLCV AGQEFQAHKA ILAARSPVFS DATA SEQUENCE AXFEHEXEES KKNRVEINDV EPEVFKEXXC FIYTGKAPNL DKXADDLLAA DATA SEQUENCE ADKYALERLK VXCEDALCSN LSVENAAEIL ILADLHSADQ LKTQAVDFIN DATA SEQUENCE YHA 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 177 N HA 0.000 nan 4.740 nan 0.000 0.220 177 N C 0.000 175.510 175.510 -0.001 0.000 1.280 177 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 177 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 180 K N 2.984 123.383 120.400 -0.001 0.000 2.263 180 K HA 0.593 4.913 4.320 -0.000 0.000 0.282 180 K C -0.599 176.000 176.600 -0.001 0.000 1.089 180 K CA -0.382 55.904 56.287 -0.001 0.000 0.907 180 K CB 1.683 34.183 32.500 -0.000 0.000 1.148 180 K HN 0.466 nan 8.250 nan 0.000 0.470 181 V N 5.633 125.546 119.914 -0.001 0.000 2.432 181 V HA 0.158 4.278 4.120 -0.000 0.000 0.275 181 V C -1.681 174.412 176.094 -0.001 0.000 1.043 181 V CA -1.670 60.629 62.300 -0.002 0.000 0.925 181 V CB 0.638 32.459 31.823 -0.002 0.000 0.985 181 V HN 0.684 nan 8.190 nan 0.000 0.466 182 P HA 0.191 nan 4.420 nan 0.000 0.270 182 P C -0.107 177.192 177.300 -0.002 0.000 1.223 182 P CA -0.398 62.702 63.100 -0.001 0.000 0.785 182 P CB 0.462 32.161 31.700 -0.001 0.000 0.923 183 E N -0.348 119.851 120.200 -0.001 0.000 2.390 183 E HA 0.116 4.466 4.350 -0.000 0.000 0.261 183 E C -0.103 176.496 176.600 -0.003 0.000 1.076 183 E CA -0.650 55.749 56.400 -0.002 0.000 0.905 183 E CB 0.454 30.154 29.700 -0.000 0.000 0.984 183 E HN 0.428 nan 8.360 nan 0.000 0.427 184 C N 2.240 121.537 119.300 -0.005 0.000 2.611 184 C HA 0.055 4.515 4.460 -0.000 0.000 0.416 184 C C 1.149 176.135 174.990 -0.006 0.000 1.366 184 C CA -0.152 58.862 59.018 -0.007 0.000 1.761 184 C CB -0.794 26.940 27.740 -0.010 0.000 2.619 184 C HN 0.853 nan 8.230 nan 0.000 0.606 185 R N 4.302 124.798 120.500 -0.006 0.000 2.690 185 R HA 0.206 4.546 4.340 -0.000 0.000 0.419 185 R C 0.792 177.089 176.300 -0.004 0.000 1.090 185 R CA -0.449 55.649 56.100 -0.003 0.000 1.064 185 R CB -0.314 29.987 30.300 0.001 0.000 1.391 185 R HN 0.655 nan 8.270 nan 0.000 0.586 186 L N 1.235 122.451 121.223 -0.012 0.000 2.017 186 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 186 L C 2.309 179.171 176.870 -0.013 0.000 1.073 186 L CA 2.352 57.182 54.840 -0.017 0.000 0.745 186 L CB -0.373 41.669 42.059 -0.028 0.000 0.894 186 L HN 0.368 nan 8.230 nan 0.000 0.432 187 A N -0.546 122.263 122.820 -0.017 0.000 1.858 187 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 187 A C 2.001 179.592 177.584 0.011 0.000 1.190 187 A CA 1.949 53.977 52.037 -0.016 0.000 0.617 187 A CB -0.976 18.009 19.000 -0.026 0.000 0.827 187 A HN 0.574 nan 8.150 nan 0.000 0.443 188 D N -0.167 120.240 120.400 0.012 0.000 2.149 188 D HA -0.147 4.492 4.640 -0.000 0.000 0.198 188 D C 1.858 178.179 176.300 0.034 0.000 0.990 188 D CA 1.500 55.514 54.000 0.024 0.000 0.839 188 D CB -0.426 40.385 40.800 0.017 0.000 0.948 188 D HN 0.671 nan 8.370 nan 0.000 0.460 189 E N 0.237 120.453 120.200 0.027 0.000 2.107 189 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 189 E C 2.389 179.021 176.600 0.054 0.000 0.982 189 E CA 0.218 56.637 56.400 0.032 0.000 0.809 189 E CB 0.028 29.739 29.700 0.018 0.000 0.756 189 E HN 0.281 nan 8.360 nan 0.000 0.459 190 L N 0.359 121.618 121.223 0.059 0.000 2.156 190 L HA -0.046 4.293 4.340 -0.000 0.000 0.208 190 L C 2.510 179.501 176.870 0.203 0.000 1.095 190 L CA 0.915 55.824 54.840 0.115 0.000 0.770 190 L CB -0.529 41.573 42.059 0.072 0.000 0.914 190 L HN 0.214 nan 8.230 nan 0.000 0.439 191 G N -0.096 108.788 108.800 0.140 0.000 2.402 191 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 191 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 191 G C 1.588 176.570 174.900 0.137 0.000 1.162 191 G CA 0.703 45.896 45.100 0.155 0.000 0.777 191 G HN 0.465 nan 8.290 nan 0.000 0.539 192 G N 0.844 109.697 108.800 0.088 0.000 2.418 192 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 192 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 192 G C 1.729 176.664 174.900 0.058 0.000 1.158 192 G CA 0.988 46.119 45.100 0.053 0.000 0.771 192 G HN 0.379 nan 8.290 nan 0.000 0.545 193 L N 0.156 121.439 121.223 0.100 0.000 2.043 193 L HA -0.065 4.275 4.340 -0.000 0.000 0.212 193 L C 2.376 179.329 176.870 0.139 0.000 1.075 193 L CA 1.954 56.867 54.840 0.120 0.000 0.752 193 L CB -0.653 41.478 42.059 0.119 0.000 0.891 193 L HN 0.569 nan 8.230 nan 0.000 0.432 194 W N 0.132 121.332 121.300 -0.167 0.000 2.409 194 W HA -0.123 4.536 4.660 -0.000 0.000 0.299 194 W C 1.956 178.361 176.519 -0.190 0.000 1.203 194 W CA 1.047 58.129 57.345 -0.439 0.000 1.298 194 W CB 0.047 28.906 29.460 -1.002 0.000 1.127 194 W HN 0.175 nan 8.180 nan 0.000 0.528 195 E N 0.883 120.893 120.200 -0.317 0.000 2.110 195 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 195 E C 1.346 177.771 176.600 -0.293 0.000 0.988 195 E CA 1.375 57.546 56.400 -0.382 0.000 0.804 195 E CB -0.738 28.880 29.700 -0.136 0.000 0.745 195 E HN 0.565 nan 8.360 nan 0.000 0.458 196 N N 0.014 118.617 118.700 -0.163 0.000 2.336 196 N HA 0.019 4.759 4.740 -0.000 0.000 0.189 196 N C -0.519 174.928 175.510 -0.105 0.000 1.113 196 N CA 0.007 52.989 53.050 -0.113 0.000 0.858 196 N CB 0.453 38.912 38.487 -0.047 0.000 0.970 196 N HN -0.192 nan 8.380 nan 0.000 0.471 197 S N 1.397 117.031 115.700 -0.110 0.000 3.292 197 S HA -0.204 4.265 4.470 -0.000 0.000 0.360 197 S C -0.308 174.282 174.600 -0.016 0.000 0.930 197 S CA 0.681 58.849 58.200 -0.053 0.000 1.317 197 S CB -0.860 62.239 63.200 -0.168 0.000 0.920 197 S HN 0.358 nan 8.310 nan 0.000 0.540 198 R N 0.224 120.794 120.500 0.117 0.000 2.664 198 R HA 0.546 4.886 4.340 -0.000 0.000 0.286 198 R C 0.265 176.685 176.300 0.199 0.000 0.967 198 R CA -1.123 54.954 56.100 -0.038 0.000 0.933 198 R CB 0.497 30.759 30.300 -0.064 0.000 1.146 198 R HN 0.327 nan 8.270 nan 0.000 0.468 199 F N -0.604 119.401 119.950 0.093 0.000 3.067 199 F HA -0.271 4.256 4.527 -0.000 0.000 0.279 199 F C 0.867 176.712 175.800 0.075 0.000 0.945 199 F CA 0.877 58.931 58.000 0.089 0.000 0.948 199 F CB -2.190 36.877 39.000 0.112 0.000 0.898 199 F HN 0.581 nan 8.300 nan 0.000 0.746 200 T N -2.234 112.318 114.554 -0.004 0.000 2.899 200 T HA 0.462 4.812 4.350 -0.000 0.000 0.295 200 T C 0.714 175.345 174.700 -0.115 0.000 1.033 200 T CA 0.037 61.975 62.100 -0.271 0.000 1.084 200 T CB 1.891 70.570 68.868 -0.314 0.000 0.979 200 T HN 0.307 nan 8.240 nan 0.000 0.532 201 D N -0.988 119.330 120.400 -0.138 0.000 2.539 201 D HA 0.177 4.817 4.640 -0.000 0.000 0.232 201 D C 0.527 176.762 176.300 -0.109 0.000 1.256 201 D CA -0.385 53.563 54.000 -0.087 0.000 0.810 201 D CB -0.831 39.928 40.800 -0.068 0.000 1.090 201 D HN 0.847 nan 8.370 nan 0.000 0.519 202 C N -1.281 117.954 119.300 -0.110 0.000 3.173 202 C HA 0.845 5.305 4.460 -0.000 0.000 0.310 202 C C -0.670 174.332 174.990 0.021 0.000 1.306 202 C CA -1.282 57.703 59.018 -0.054 0.000 1.426 202 C CB 1.277 28.939 27.740 -0.129 0.000 1.800 202 C HN 0.362 nan 8.230 nan 0.000 0.470 203 C N 3.110 122.458 119.300 0.080 0.000 2.396 203 C HA 0.761 5.220 4.460 -0.000 0.000 0.321 203 C C -0.610 174.479 174.990 0.165 0.000 1.233 203 C CA -0.379 58.704 59.018 0.108 0.000 1.440 203 C CB -0.373 27.406 27.740 0.064 0.000 2.110 203 C HN 0.935 nan 8.230 nan 0.000 0.473 204 L N 6.007 127.362 121.223 0.221 0.000 2.272 204 L HA 0.445 4.785 4.340 -0.000 0.000 0.289 204 L C -0.296 176.657 176.870 0.139 0.000 1.032 204 L CA -0.299 54.662 54.840 0.201 0.000 0.810 204 L CB 1.022 43.252 42.059 0.283 0.000 1.205 204 L HN 0.650 nan 8.230 nan 0.000 0.422 205 C N 3.966 123.308 119.300 0.071 0.000 2.239 205 C HA 0.503 4.963 4.460 -0.000 0.000 0.325 205 C C 0.452 175.424 174.990 -0.031 0.000 1.231 205 C CA -0.793 58.253 59.018 0.047 0.000 1.652 205 C CB 0.404 28.170 27.740 0.044 0.000 2.284 205 C HN 0.484 nan 8.230 nan 0.000 0.499 206 V N 3.628 123.518 119.914 -0.042 0.000 2.350 206 V HA 0.587 4.707 4.120 -0.000 0.000 0.285 206 V C 0.704 176.804 176.094 0.009 0.000 1.014 206 V CA 0.034 62.256 62.300 -0.130 0.000 0.831 206 V CB 0.984 32.535 31.823 -0.453 0.000 1.000 206 V HN 1.180 nan 8.190 nan 0.000 0.433 207 A N 4.110 126.933 122.820 0.006 0.000 2.596 207 A HA 0.021 4.341 4.320 -0.000 0.000 0.300 207 A C 1.825 179.429 177.584 0.033 0.000 1.495 207 A CA 1.434 53.487 52.037 0.026 0.000 0.769 207 A CB -1.462 17.559 19.000 0.035 0.000 1.047 207 A HN 2.600 nan 8.150 nan 0.000 0.436 208 G N -2.273 106.542 108.800 0.024 0.000 2.234 208 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 208 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 208 G C 0.066 174.966 174.900 -0.001 0.000 0.987 208 G CA 0.847 45.954 45.100 0.012 0.000 0.625 208 G HN 1.355 nan 8.290 nan 0.000 0.532 209 Q N 0.688 120.507 119.800 0.031 0.000 2.257 209 Q HA 0.512 4.852 4.340 -0.000 0.000 0.255 209 Q C -0.445 175.506 176.000 -0.082 0.000 0.920 209 Q CA -0.302 55.473 55.803 -0.046 0.000 0.927 209 Q CB 1.353 30.118 28.738 0.046 0.000 1.229 209 Q HN 0.526 nan 8.270 nan 0.000 0.433 210 E N 2.279 122.319 120.200 -0.266 0.000 2.174 210 E HA 0.343 4.693 4.350 -0.000 0.000 0.282 210 E C -1.245 175.117 176.600 -0.397 0.000 0.992 210 E CA -0.264 56.030 56.400 -0.177 0.000 0.803 210 E CB 0.861 30.492 29.700 -0.115 0.000 1.090 210 E HN 0.317 nan 8.360 nan 0.000 0.396 211 F N 1.893 121.868 119.950 0.042 0.000 2.518 211 F HA 0.219 4.746 4.527 -0.000 0.000 0.323 211 F C 0.309 176.184 175.800 0.125 0.000 1.129 211 F CA -1.079 56.990 58.000 0.115 0.000 0.920 211 F CB 1.444 40.671 39.000 0.378 0.000 1.160 211 F HN 0.139 nan 8.300 nan 0.000 0.440 212 Q N 2.364 122.258 119.800 0.157 0.000 2.288 212 Q HA 0.774 5.113 4.340 -0.000 0.000 0.254 212 Q C -0.209 175.897 176.000 0.176 0.000 0.932 212 Q CA -0.263 55.587 55.803 0.079 0.000 0.902 212 Q CB 2.046 30.748 28.738 -0.059 0.000 1.203 212 Q HN 0.865 nan 8.270 nan 0.000 0.415 213 A N 2.156 125.037 122.820 0.103 0.000 2.535 213 A HA 0.711 5.031 4.320 -0.000 0.000 0.296 213 A C -1.576 175.882 177.584 -0.210 0.000 1.248 213 A CA -0.735 51.419 52.037 0.196 0.000 0.686 213 A CB 1.015 20.261 19.000 0.411 0.000 1.315 213 A HN 0.785 nan 8.150 nan 0.000 0.460 214 H N 0.486 119.688 119.070 0.220 0.000 2.646 214 H HA 0.440 4.995 4.556 -0.000 0.000 0.328 214 H C 0.547 175.804 175.328 -0.119 0.000 0.998 214 H CA -0.648 55.428 56.048 0.047 0.000 1.225 214 H CB 1.515 31.338 29.762 0.102 0.000 1.457 214 H HN 0.664 nan 8.280 nan 0.000 0.505 215 K N 2.032 122.304 120.400 -0.213 0.000 2.034 215 K HA -0.243 4.076 4.320 -0.000 0.000 0.214 215 K C 2.067 178.567 176.600 -0.166 0.000 1.051 215 K CA 1.712 57.707 56.287 -0.487 0.000 0.931 215 K CB -0.099 31.971 32.500 -0.717 0.000 0.715 215 K HN 0.657 nan 8.250 nan 0.000 0.446 216 A N 1.433 124.199 122.820 -0.090 0.000 1.892 216 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 216 A C 2.163 179.717 177.584 -0.050 0.000 1.188 216 A CA 1.661 53.672 52.037 -0.043 0.000 0.631 216 A CB -0.683 18.295 19.000 -0.036 0.000 0.822 216 A HN 0.227 nan 8.150 nan 0.000 0.447 217 I N -0.538 119.973 120.570 -0.099 0.000 2.202 217 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 217 I C 2.401 178.413 176.117 -0.174 0.000 1.091 217 I CA 0.996 62.169 61.300 -0.213 0.000 1.368 217 I CB -0.378 37.348 38.000 -0.457 0.000 1.058 217 I HN 0.281 nan 8.210 nan 0.000 0.410 218 L N 0.653 121.799 121.223 -0.129 0.000 2.079 218 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 218 L C 2.838 179.818 176.870 0.184 0.000 1.081 218 L CA 1.476 56.294 54.840 -0.037 0.000 0.752 218 L CB -0.729 41.214 42.059 -0.193 0.000 0.896 218 L HN 0.284 nan 8.230 nan 0.000 0.433 219 A N -0.173 122.772 122.820 0.208 0.000 1.930 219 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 219 A C 2.446 180.106 177.584 0.127 0.000 1.175 219 A CA 1.466 53.646 52.037 0.239 0.000 0.627 219 A CB -0.541 18.596 19.000 0.228 0.000 0.815 219 A HN 0.394 nan 8.150 nan 0.000 0.443 220 A N -1.190 121.662 122.820 0.054 0.000 2.119 220 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 220 A C 2.103 179.698 177.584 0.018 0.000 1.153 220 A CA 1.553 53.601 52.037 0.018 0.000 0.692 220 A CB -0.266 18.717 19.000 -0.027 0.000 0.799 220 A HN 0.451 nan 8.150 nan 0.000 0.458 221 R N -1.335 119.185 120.500 0.032 0.000 2.335 221 R HA 0.180 4.520 4.340 -0.000 0.000 0.210 221 R C 0.057 176.430 176.300 0.122 0.000 0.892 221 R CA 0.836 56.961 56.100 0.041 0.000 1.048 221 R CB 0.437 30.718 30.300 -0.032 0.000 1.067 221 R HN 0.317 nan 8.270 nan 0.000 0.524 222 S N -0.253 115.552 115.700 0.175 0.000 2.733 222 S HA 0.381 4.851 4.470 -0.000 0.000 0.294 222 S C -2.430 172.256 174.600 0.143 0.000 1.149 222 S CA -1.645 56.669 58.200 0.191 0.000 1.034 222 S CB 1.697 65.093 63.200 0.327 0.000 1.015 222 S HN -0.116 nan 8.310 nan 0.000 0.486 223 P HA -0.080 nan 4.420 nan 0.000 0.219 223 P C 1.343 178.655 177.300 0.020 0.000 1.146 223 P CA 0.660 63.789 63.100 0.049 0.000 0.808 223 P CB 0.193 31.907 31.700 0.025 0.000 0.779 224 V N -1.658 118.234 119.914 -0.036 0.000 2.302 224 V HA -0.178 3.942 4.120 -0.000 0.000 0.243 224 V C 2.076 178.101 176.094 -0.115 0.000 1.036 224 V CA 1.603 63.820 62.300 -0.139 0.000 1.020 224 V CB -1.256 30.378 31.823 -0.315 0.000 0.657 224 V HN 0.041 nan 8.190 nan 0.000 0.453 225 F N 0.257 120.212 119.950 0.007 0.000 2.171 225 F HA -0.209 4.318 4.527 -0.000 0.000 0.300 225 F C 2.843 178.576 175.800 -0.112 0.000 1.090 225 F CA 1.492 59.410 58.000 -0.136 0.000 1.293 225 F CB -0.300 38.730 39.000 0.050 0.000 1.013 225 F HN 0.136 nan 8.300 nan 0.000 0.486 226 S N 0.280 116.112 115.700 0.221 0.000 2.351 226 S HA -0.111 4.359 4.470 -0.000 0.000 0.220 226 S C 1.447 176.092 174.600 0.075 0.000 1.035 226 S CA 0.703 59.006 58.200 0.172 0.000 1.031 226 S CB -0.639 62.635 63.200 0.122 0.000 0.928 226 S HN 0.234 nan 8.310 nan 0.000 0.433 230 E N 0.633 120.842 120.200 0.015 0.000 2.072 230 E HA -0.025 4.325 4.350 -0.000 0.000 0.190 230 E C 0.461 176.812 176.600 -0.414 0.000 0.982 230 E CA 1.360 57.591 56.400 -0.283 0.000 0.803 230 E CB 0.068 29.436 29.700 -0.554 0.000 0.755 230 E HN 0.315 nan 8.360 nan 0.000 0.453 231 H N 0.124 119.244 119.070 0.083 0.000 2.317 231 H HA 0.452 5.008 4.556 -0.000 0.000 0.231 231 H C -0.412 174.948 175.328 0.055 0.000 1.442 231 H CA -0.211 55.872 56.048 0.058 0.000 1.336 231 H CB 0.171 29.955 29.762 0.037 0.000 1.533 231 H HN 0.157 nan 8.280 nan 0.000 0.522 235 E N 1.381 121.611 120.200 0.050 0.000 2.268 235 E HA -0.112 4.237 4.350 -0.000 0.000 0.195 235 E C 1.016 177.644 176.600 0.046 0.000 0.995 235 E CA 1.343 57.773 56.400 0.049 0.000 0.836 235 E CB 0.306 30.029 29.700 0.039 0.000 0.763 235 E HN 0.339 nan 8.360 nan 0.000 0.491 236 S N 0.323 116.048 115.700 0.041 0.000 2.528 236 S HA -0.077 4.393 4.470 -0.000 0.000 0.244 236 S C 1.588 176.214 174.600 0.043 0.000 0.982 236 S CA 0.548 58.770 58.200 0.037 0.000 0.953 236 S CB -0.070 63.150 63.200 0.032 0.000 0.754 236 S HN 0.100 nan 8.310 nan 0.000 0.529 237 K N 1.199 121.633 120.400 0.056 0.000 2.186 237 K HA 0.128 4.448 4.320 -0.000 0.000 0.202 237 K C 0.443 177.083 176.600 0.067 0.000 1.052 237 K CA 0.415 56.742 56.287 0.068 0.000 0.965 237 K CB -0.248 32.306 32.500 0.090 0.000 0.746 237 K HN 0.470 nan 8.250 nan 0.000 0.457 238 K N 1.262 121.699 120.400 0.062 0.000 3.125 238 K HA -0.153 4.167 4.320 -0.000 0.000 0.268 238 K C -0.747 175.888 176.600 0.060 0.000 1.078 238 K CA 0.571 56.888 56.287 0.051 0.000 0.775 238 K CB -1.568 30.953 32.500 0.037 0.000 1.253 238 K HN 0.286 nan 8.250 nan 0.000 0.486 239 N N -1.232 117.520 118.700 0.088 0.000 2.714 239 N HA -0.217 4.523 4.740 -0.000 0.000 0.250 239 N C -0.235 175.353 175.510 0.131 0.000 1.117 239 N CA 1.433 54.545 53.050 0.103 0.000 0.719 239 N CB -0.624 37.877 38.487 0.022 0.000 1.081 239 N HN 0.543 nan 8.380 nan 0.000 0.557 240 R N 0.964 121.543 120.500 0.131 0.000 2.239 240 R HA 0.445 4.785 4.340 -0.000 0.000 0.332 240 R C -0.762 175.630 176.300 0.154 0.000 0.988 240 R CA -0.402 55.773 56.100 0.124 0.000 0.859 240 R CB 0.931 31.279 30.300 0.081 0.000 1.148 240 R HN -0.089 nan 8.270 nan 0.000 0.482 241 V N 5.246 125.277 119.914 0.195 0.000 2.370 241 V HA 0.180 4.300 4.120 -0.000 0.000 0.279 241 V C -0.072 176.112 176.094 0.151 0.000 1.029 241 V CA -0.634 61.785 62.300 0.199 0.000 0.870 241 V CB 1.360 33.355 31.823 0.286 0.000 0.984 241 V HN 0.769 nan 8.190 nan 0.000 0.451 242 E N 5.901 126.170 120.200 0.115 0.000 2.146 242 E HA 0.599 4.949 4.350 -0.000 0.000 0.282 242 E C -1.046 175.607 176.600 0.088 0.000 0.989 242 E CA -0.608 55.840 56.400 0.080 0.000 0.799 242 E CB 1.587 31.322 29.700 0.058 0.000 1.088 242 E HN 0.597 nan 8.360 nan 0.000 0.397 243 I N 3.927 124.534 120.570 0.061 0.000 2.321 243 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 243 I C 0.318 176.462 176.117 0.046 0.000 0.998 243 I CA -0.493 60.858 61.300 0.085 0.000 1.227 243 I CB 1.015 39.046 38.000 0.052 0.000 1.368 243 I HN 0.673 nan 8.210 nan 0.000 0.466 244 N N 3.401 122.141 118.700 0.067 0.000 2.294 244 N HA -0.031 4.709 4.740 -0.000 0.000 0.186 244 N C 0.365 175.908 175.510 0.055 0.000 1.107 244 N CA -0.015 53.063 53.050 0.047 0.000 0.884 244 N CB 0.542 39.052 38.487 0.038 0.000 1.030 244 N HN 0.637 nan 8.380 nan 0.000 0.482 245 D N 0.793 121.243 120.400 0.083 0.000 2.342 245 D HA 0.060 4.700 4.640 -0.000 0.000 0.221 245 D C -0.083 176.279 176.300 0.104 0.000 1.101 245 D CA 0.173 54.224 54.000 0.084 0.000 0.837 245 D CB 0.579 41.425 40.800 0.076 0.000 0.938 245 D HN -0.073 nan 8.370 nan 0.000 0.508 246 V N 0.329 120.306 119.914 0.105 0.000 2.888 246 V HA 0.191 4.311 4.120 -0.000 0.000 0.309 246 V C -0.259 175.881 176.094 0.077 0.000 1.114 246 V CA -1.091 61.274 62.300 0.108 0.000 0.940 246 V CB 2.805 34.736 31.823 0.179 0.000 1.021 246 V HN -0.036 nan 8.190 nan 0.000 0.426 247 E N 4.345 124.591 120.200 0.075 0.000 2.338 247 E HA 0.230 4.580 4.350 -0.000 0.000 0.272 247 E C -1.712 174.946 176.600 0.097 0.000 1.029 247 E CA -1.689 54.752 56.400 0.069 0.000 0.872 247 E CB 1.720 31.455 29.700 0.058 0.000 1.015 247 E HN 0.388 nan 8.360 nan 0.000 0.417 248 P HA -0.283 nan 4.420 nan 0.000 0.219 248 P C 0.862 178.256 177.300 0.156 0.000 1.161 248 P CA 1.578 64.759 63.100 0.134 0.000 0.909 248 P CB 0.180 31.992 31.700 0.188 0.000 0.793 249 E N -0.642 119.634 120.200 0.127 0.000 2.153 249 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 249 E C 1.716 178.360 176.600 0.073 0.000 0.988 249 E CA 1.043 57.506 56.400 0.106 0.000 0.811 249 E CB -0.251 29.498 29.700 0.082 0.000 0.746 249 E HN -0.017 nan 8.360 nan 0.000 0.466 250 V N 0.735 120.689 119.914 0.068 0.000 2.379 250 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 250 V C 2.026 178.127 176.094 0.012 0.000 1.044 250 V CA 1.656 63.975 62.300 0.032 0.000 1.036 250 V CB -0.667 31.174 31.823 0.031 0.000 0.664 250 V HN 0.353 nan 8.190 nan 0.000 0.453 251 F N 1.530 121.420 119.950 -0.099 0.000 2.095 251 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 251 F C 2.356 178.040 175.800 -0.194 0.000 1.104 251 F CA 1.910 59.806 58.000 -0.174 0.000 1.232 251 F CB -0.280 38.575 39.000 -0.243 0.000 0.987 251 F HN 0.010 nan 8.300 nan 0.000 0.475 252 K N -0.120 120.201 120.400 -0.132 0.000 2.097 252 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 252 K C 1.131 177.635 176.600 -0.161 0.000 1.049 252 K CA 1.126 57.342 56.287 -0.119 0.000 0.933 252 K CB -0.349 32.227 32.500 0.127 0.000 0.717 252 K HN 0.235 nan 8.250 nan 0.000 0.442 257 F N 2.609 122.459 119.950 -0.166 0.000 2.102 257 F HA 0.136 4.663 4.527 -0.000 0.000 0.298 257 F C 1.788 177.530 175.800 -0.096 0.000 1.105 257 F CA 2.497 60.433 58.000 -0.106 0.000 1.239 257 F CB -0.371 38.568 39.000 -0.102 0.000 0.991 257 F HN 0.287 nan 8.300 nan 0.000 0.474 258 I N -0.913 119.571 120.570 -0.143 0.000 2.264 258 I HA -0.348 3.822 4.170 -0.000 0.000 0.248 258 I C 1.807 177.739 176.117 -0.309 0.000 1.111 258 I CA 1.451 62.622 61.300 -0.216 0.000 1.382 258 I CB -0.476 37.451 38.000 -0.121 0.000 1.060 258 I HN 0.167 nan 8.210 nan 0.000 0.418 259 Y N -0.044 120.049 120.300 -0.346 0.000 2.490 259 Y HA -0.092 4.458 4.550 -0.000 0.000 0.285 259 Y C 2.550 178.323 175.900 -0.211 0.000 1.117 259 Y CA 1.337 59.290 58.100 -0.245 0.000 1.262 259 Y CB -0.081 38.262 38.460 -0.196 0.000 1.043 259 Y HN 0.255 nan 8.280 nan 0.000 0.553 260 T N -6.424 108.059 114.554 -0.118 0.000 2.969 260 T HA 0.395 4.745 4.350 -0.000 0.000 0.258 260 T C 1.658 176.221 174.700 -0.229 0.000 0.962 260 T CA 0.477 62.504 62.100 -0.121 0.000 0.903 260 T CB 0.337 69.181 68.868 -0.039 0.000 1.177 260 T HN 0.263 nan 8.240 nan 0.000 0.511 261 G N 1.617 110.128 108.800 -0.480 0.000 2.176 261 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.253 261 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.253 261 G C -0.126 174.664 174.900 -0.183 0.000 0.979 261 G CA 0.351 45.083 45.100 -0.613 0.000 0.641 261 G HN 0.743 nan 8.290 nan 0.000 0.530 262 K N -0.299 120.071 120.400 -0.050 0.000 2.281 262 K HA 0.813 5.133 4.320 -0.000 0.000 0.242 262 K C -0.223 176.480 176.600 0.171 0.000 0.971 262 K CA -0.248 56.099 56.287 0.101 0.000 0.834 262 K CB 2.279 34.803 32.500 0.040 0.000 1.181 262 K HN 0.740 nan 8.250 nan 0.000 0.435 263 A N 2.411 125.315 122.820 0.140 0.000 3.156 263 A HA 0.336 4.656 4.320 -0.000 0.000 0.311 263 A C -2.359 175.256 177.584 0.052 0.000 1.129 263 A CA -1.128 50.965 52.037 0.094 0.000 0.809 263 A CB 0.397 19.441 19.000 0.073 0.000 1.257 263 A HN 0.458 nan 8.150 nan 0.000 0.491 264 P HA -0.108 nan 4.420 nan 0.000 0.219 264 P C 0.689 178.005 177.300 0.027 0.000 1.146 264 P CA 1.257 64.377 63.100 0.035 0.000 0.808 264 P CB 0.268 31.991 31.700 0.038 0.000 0.779 265 N N -1.275 117.440 118.700 0.025 0.000 2.204 265 N HA 0.047 4.787 4.740 -0.000 0.000 0.219 265 N C 1.309 176.823 175.510 0.007 0.000 1.151 265 N CA -0.198 52.863 53.050 0.018 0.000 0.867 265 N CB -0.085 38.416 38.487 0.024 0.000 1.043 265 N HN 0.052 nan 8.380 nan 0.000 0.516 266 L N 1.851 123.075 121.223 0.002 0.000 2.089 266 L HA -0.173 4.167 4.340 -0.000 0.000 0.213 266 L C 1.333 178.194 176.870 -0.015 0.000 1.079 266 L CA 1.943 56.774 54.840 -0.015 0.000 0.758 266 L CB -0.668 41.378 42.059 -0.022 0.000 0.891 266 L HN 0.007 nan 8.230 nan 0.000 0.433 267 D N 0.202 120.597 120.400 -0.008 0.000 2.123 267 D HA -0.174 4.465 4.640 -0.000 0.000 0.196 267 D C 1.158 177.453 176.300 -0.007 0.000 0.992 267 D CA 1.558 55.553 54.000 -0.008 0.000 0.833 267 D CB -0.061 40.738 40.800 -0.003 0.000 0.954 267 D HN 0.662 nan 8.370 nan 0.000 0.455 271 D N 1.105 121.483 120.400 -0.037 0.000 2.123 271 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 271 D C 0.802 177.063 176.300 -0.065 0.000 0.976 271 D CA 1.542 55.521 54.000 -0.034 0.000 0.831 271 D CB -0.511 40.284 40.800 -0.007 0.000 0.974 271 D HN 0.386 nan 8.370 nan 0.000 0.469 272 D N 0.159 120.527 120.400 -0.053 0.000 2.149 272 D HA -0.067 4.573 4.640 -0.000 0.000 0.201 272 D C 2.205 178.450 176.300 -0.092 0.000 0.972 272 D CA 0.244 54.205 54.000 -0.064 0.000 0.835 272 D CB -0.148 40.636 40.800 -0.025 0.000 0.966 272 D HN 0.141 nan 8.370 nan 0.000 0.476 273 L N 1.028 122.202 121.223 -0.082 0.000 2.083 273 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 273 L C 2.149 178.937 176.870 -0.137 0.000 1.083 273 L CA 1.039 55.820 54.840 -0.098 0.000 0.752 273 L CB -0.678 41.325 42.059 -0.093 0.000 0.899 273 L HN -0.014 nan 8.230 nan 0.000 0.433 274 L N -0.298 120.838 121.223 -0.146 0.000 2.012 274 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 274 L C 2.481 179.193 176.870 -0.264 0.000 1.073 274 L CA 2.195 56.935 54.840 -0.166 0.000 0.748 274 L CB -1.111 40.876 42.059 -0.119 0.000 0.891 274 L HN 0.247 nan 8.230 nan 0.000 0.431 275 A N -0.441 122.119 122.820 -0.433 0.000 1.877 275 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 275 A C 2.470 179.900 177.584 -0.256 0.000 1.186 275 A CA 2.011 53.632 52.037 -0.694 0.000 0.620 275 A CB -1.307 17.266 19.000 -0.712 0.000 0.822 275 A HN 0.606 nan 8.150 nan 0.000 0.443 276 A N -0.108 122.638 122.820 -0.124 0.000 1.883 276 A HA 0.117 4.437 4.320 -0.000 0.000 0.217 276 A C 2.529 180.153 177.584 0.067 0.000 1.186 276 A CA 2.318 54.377 52.037 0.035 0.000 0.624 276 A CB -1.127 17.887 19.000 0.025 0.000 0.822 276 A HN 1.142 nan 8.150 nan 0.000 0.444 277 A N -0.130 122.659 122.820 -0.051 0.000 1.940 277 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 277 A C 1.830 179.387 177.584 -0.046 0.000 1.176 277 A CA 2.282 54.276 52.037 -0.072 0.000 0.631 277 A CB -0.680 18.213 19.000 -0.179 0.000 0.814 277 A HN 0.603 nan 8.150 nan 0.000 0.446 278 D N -0.562 119.796 120.400 -0.070 0.000 2.097 278 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 278 D C 1.940 178.196 176.300 -0.074 0.000 0.984 278 D CA 1.701 55.671 54.000 -0.051 0.000 0.826 278 D CB -0.169 40.622 40.800 -0.014 0.000 0.973 278 D HN 0.426 nan 8.370 nan 0.000 0.460 279 K N -1.355 118.986 120.400 -0.099 0.000 2.147 279 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 279 K C 0.863 177.150 176.600 -0.522 0.000 1.049 279 K CA 1.110 57.239 56.287 -0.263 0.000 0.936 279 K CB -0.204 32.140 32.500 -0.261 0.000 0.722 279 K HN 0.261 nan 8.250 nan 0.000 0.446 280 Y N -0.254 119.953 120.300 -0.154 0.000 2.571 280 Y HA 0.396 4.946 4.550 -0.000 0.000 0.275 280 Y C 0.386 176.201 175.900 -0.141 0.000 1.179 280 Y CA -0.011 57.955 58.100 -0.224 0.000 1.242 280 Y CB 0.482 38.778 38.460 -0.274 0.000 1.126 280 Y HN 0.155 nan 8.280 nan 0.000 0.524 281 A N 0.456 123.247 122.820 -0.048 0.000 2.783 281 A HA -0.250 4.070 4.320 -0.000 0.000 0.292 281 A C -0.018 177.578 177.584 0.021 0.000 1.495 281 A CA 0.616 52.640 52.037 -0.023 0.000 0.787 281 A CB -2.220 16.761 19.000 -0.032 0.000 1.017 281 A HN 0.489 nan 8.150 nan 0.000 0.516 282 L N -0.249 120.988 121.223 0.023 0.000 2.422 282 L HA 0.189 4.529 4.340 -0.000 0.000 0.256 282 L C 1.580 178.420 176.870 -0.050 0.000 1.202 282 L CA -0.008 54.852 54.840 0.032 0.000 1.119 282 L CB 0.399 42.459 42.059 0.003 0.000 1.383 282 L HN 0.546 nan 8.230 nan 0.000 0.411 283 E N 2.005 122.203 120.200 -0.003 0.000 2.086 283 E HA -0.299 4.051 4.350 -0.000 0.000 0.205 283 E C 2.130 178.704 176.600 -0.043 0.000 1.027 283 E CA 2.006 58.395 56.400 -0.018 0.000 0.830 283 E CB 0.080 29.787 29.700 0.012 0.000 0.751 283 E HN 0.496 nan 8.360 nan 0.000 0.456 284 R N -0.677 119.822 120.500 -0.001 0.000 2.092 284 R HA -0.098 4.242 4.340 -0.000 0.000 0.231 284 R C 2.379 178.556 176.300 -0.206 0.000 1.119 284 R CA 1.294 57.392 56.100 -0.003 0.000 0.970 284 R CB -0.449 29.967 30.300 0.193 0.000 0.864 284 R HN 0.319 nan 8.270 nan 0.000 0.440 285 L N 1.517 122.382 121.223 -0.597 0.000 2.083 285 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 285 L C 2.128 178.767 176.870 -0.385 0.000 1.083 285 L CA 1.859 56.183 54.840 -0.859 0.000 0.752 285 L CB -0.510 40.751 42.059 -1.329 0.000 0.899 285 L HN 0.145 nan 8.230 nan 0.000 0.433 286 K N -0.824 119.419 120.400 -0.262 0.000 2.002 286 K HA -0.093 4.227 4.320 -0.000 0.000 0.209 286 K C 0.937 177.471 176.600 -0.111 0.000 1.048 286 K CA 1.195 57.391 56.287 -0.152 0.000 0.930 286 K CB -0.162 32.278 32.500 -0.099 0.000 0.714 286 K HN 0.198 nan 8.250 nan 0.000 0.438 290 E N 1.770 121.938 120.200 -0.054 0.000 2.077 290 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 290 E C 1.510 178.087 176.600 -0.038 0.000 0.989 290 E CA 1.598 57.974 56.400 -0.040 0.000 0.800 290 E CB -0.082 29.598 29.700 -0.033 0.000 0.746 290 E HN 0.653 nan 8.360 nan 0.000 0.452 291 D N 0.517 120.896 120.400 -0.036 0.000 2.097 291 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 291 D C 1.976 178.256 176.300 -0.033 0.000 0.989 291 D CA 1.370 55.351 54.000 -0.030 0.000 0.827 291 D CB 0.091 40.877 40.800 -0.023 0.000 0.966 291 D HN 0.111 nan 8.370 nan 0.000 0.456 292 A N 0.918 123.717 122.820 -0.035 0.000 1.902 292 A HA -0.108 4.211 4.320 -0.000 0.000 0.217 292 A C 2.638 180.197 177.584 -0.041 0.000 1.181 292 A CA 1.001 53.018 52.037 -0.033 0.000 0.623 292 A CB -0.808 18.173 19.000 -0.032 0.000 0.818 292 A HN 0.349 nan 8.150 nan 0.000 0.443 293 L N -1.101 120.095 121.223 -0.046 0.000 2.093 293 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 293 L C 2.777 179.601 176.870 -0.076 0.000 1.085 293 L CA 1.189 55.996 54.840 -0.055 0.000 0.755 293 L CB -0.638 41.394 42.059 -0.046 0.000 0.904 293 L HN 0.646 nan 8.230 nan 0.000 0.435 294 C N -0.504 118.755 119.300 -0.069 0.000 2.425 294 C HA -0.123 4.337 4.460 -0.000 0.000 0.277 294 C C 2.948 177.881 174.990 -0.095 0.000 1.280 294 C CA 1.298 60.266 59.018 -0.085 0.000 1.744 294 C CB -0.606 27.102 27.740 -0.054 0.000 1.989 294 C HN 0.482 nan 8.230 nan 0.000 0.491 295 S N 0.951 116.612 115.700 -0.065 0.000 2.561 295 S HA 0.016 4.485 4.470 -0.000 0.000 0.225 295 S C 1.104 175.667 174.600 -0.060 0.000 0.977 295 S CA 0.543 58.713 58.200 -0.050 0.000 0.926 295 S CB -0.354 62.829 63.200 -0.029 0.000 0.769 295 S HN 0.711 nan 8.310 nan 0.000 0.533 296 N N 0.931 119.579 118.700 -0.087 0.000 2.204 296 N HA 0.234 4.974 4.740 -0.000 0.000 0.219 296 N C -0.498 174.924 175.510 -0.146 0.000 1.151 296 N CA -0.022 52.978 53.050 -0.084 0.000 0.867 296 N CB 0.343 38.794 38.487 -0.060 0.000 1.043 296 N HN 0.342 nan 8.380 nan 0.000 0.516 297 L N 2.086 123.150 121.223 -0.264 0.000 2.562 297 L HA 0.003 4.343 4.340 -0.000 0.000 0.271 297 L C 0.780 177.347 176.870 -0.506 0.000 1.167 297 L CA 0.280 54.799 54.840 -0.535 0.000 0.917 297 L CB -0.016 41.460 42.059 -0.972 0.000 1.187 297 L HN 0.099 nan 8.230 nan 0.000 0.482 298 S N 1.556 117.108 115.700 -0.245 0.000 2.632 298 S HA 0.436 4.906 4.470 -0.000 0.000 0.289 298 S C 0.819 175.525 174.600 0.178 0.000 1.115 298 S CA -0.986 57.238 58.200 0.040 0.000 0.889 298 S CB 1.773 64.990 63.200 0.029 0.000 1.116 298 S HN 0.153 nan 8.310 nan 0.000 0.486 299 V N 1.534 121.586 119.914 0.230 0.000 2.282 299 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 299 V C 2.527 178.686 176.094 0.107 0.000 1.057 299 V CA 2.578 64.979 62.300 0.169 0.000 1.032 299 V CB -1.291 30.549 31.823 0.028 0.000 0.645 299 V HN 0.932 nan 8.190 nan 0.000 0.447 300 E N 1.119 121.357 120.200 0.063 0.000 2.153 300 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 300 E C 1.782 178.403 176.600 0.034 0.000 0.988 300 E CA 1.553 57.977 56.400 0.039 0.000 0.811 300 E CB -0.325 29.390 29.700 0.024 0.000 0.746 300 E HN 0.926 nan 8.360 nan 0.000 0.466 301 N N -0.812 117.903 118.700 0.026 0.000 2.250 301 N HA 0.191 4.931 4.740 -0.000 0.000 0.190 301 N C 1.374 176.885 175.510 0.001 0.000 1.116 301 N CA 0.645 53.698 53.050 0.005 0.000 0.881 301 N CB -0.175 38.301 38.487 -0.019 0.000 1.006 301 N HN 0.083 nan 8.380 nan 0.000 0.491 302 A N 1.180 124.014 122.820 0.024 0.000 1.896 302 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 302 A C 2.453 180.071 177.584 0.056 0.000 1.206 302 A CA 2.550 54.610 52.037 0.037 0.000 0.647 302 A CB -1.437 17.710 19.000 0.244 0.000 0.828 302 A HN 0.505 nan 8.150 nan 0.000 0.455 303 A N -0.977 121.886 122.820 0.071 0.000 1.933 303 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 303 A C 2.044 179.645 177.584 0.029 0.000 1.175 303 A CA 1.919 53.989 52.037 0.054 0.000 0.628 303 A CB -0.544 18.486 19.000 0.050 0.000 0.814 303 A HN 0.712 nan 8.150 nan 0.000 0.444 304 E N -0.320 119.892 120.200 0.020 0.000 2.077 304 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 304 E C 1.883 178.487 176.600 0.006 0.000 0.989 304 E CA 1.169 57.576 56.400 0.011 0.000 0.800 304 E CB -0.191 29.515 29.700 0.009 0.000 0.746 304 E HN 0.675 nan 8.360 nan 0.000 0.452 305 I N 0.773 121.341 120.570 -0.004 0.000 2.226 305 I HA -0.248 3.921 4.170 -0.000 0.000 0.245 305 I C 2.506 178.621 176.117 -0.003 0.000 1.100 305 I CA 0.400 61.693 61.300 -0.011 0.000 1.374 305 I CB -0.209 37.765 38.000 -0.044 0.000 1.057 305 I HN 0.260 nan 8.210 nan 0.000 0.413 306 L N 1.215 122.440 121.223 0.004 0.000 2.013 306 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 306 L C 2.304 179.174 176.870 -0.001 0.000 1.073 306 L CA 1.968 56.814 54.840 0.009 0.000 0.753 306 L CB -0.531 41.544 42.059 0.027 0.000 0.890 306 L HN 0.129 nan 8.230 nan 0.000 0.432 307 I N -1.176 119.392 120.570 -0.003 0.000 2.226 307 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 307 I C 2.405 178.500 176.117 -0.038 0.000 1.100 307 I CA 1.231 62.519 61.300 -0.020 0.000 1.374 307 I CB -0.396 37.595 38.000 -0.016 0.000 1.057 307 I HN 0.353 nan 8.210 nan 0.000 0.413 308 L N 1.296 122.514 121.223 -0.009 0.000 2.043 308 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 308 L C 2.521 179.405 176.870 0.023 0.000 1.075 308 L CA 2.250 57.105 54.840 0.024 0.000 0.752 308 L CB -0.717 41.385 42.059 0.072 0.000 0.891 308 L HN 0.211 nan 8.230 nan 0.000 0.432 309 A N -1.284 121.544 122.820 0.013 0.000 2.015 309 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 309 A C 1.925 179.497 177.584 -0.020 0.000 1.163 309 A CA 1.680 53.725 52.037 0.013 0.000 0.646 309 A CB -0.609 18.394 19.000 0.005 0.000 0.806 309 A HN 0.563 nan 8.150 nan 0.000 0.448 310 D N 0.126 120.496 120.400 -0.050 0.000 2.137 310 D HA -0.032 4.608 4.640 -0.000 0.000 0.202 310 D C 1.879 178.105 176.300 -0.122 0.000 0.970 310 D CA 0.862 54.823 54.000 -0.066 0.000 0.837 310 D CB -0.266 40.501 40.800 -0.055 0.000 0.981 310 D HN 0.455 nan 8.370 nan 0.000 0.475 311 L N 0.289 121.376 121.223 -0.227 0.000 2.275 311 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 311 L C 1.225 177.774 176.870 -0.534 0.000 1.119 311 L CA 0.948 55.545 54.840 -0.405 0.000 0.790 311 L CB -0.193 41.534 42.059 -0.554 0.000 0.919 311 L HN 0.106 nan 8.230 nan 0.000 0.443 312 H N -0.999 118.055 119.070 -0.027 0.000 2.567 312 H HA 0.184 4.740 4.556 -0.000 0.000 0.267 312 H C 0.653 175.960 175.328 -0.035 0.000 1.148 312 H CA 0.213 56.241 56.048 -0.034 0.000 1.031 312 H CB 0.288 30.030 29.762 -0.033 0.000 1.691 312 H HN 0.215 nan 8.280 nan 0.000 0.588 313 S N 0.268 115.976 115.700 0.014 0.000 3.336 313 S HA -0.202 4.267 4.470 -0.000 0.000 0.362 313 S C 0.566 175.174 174.600 0.013 0.000 0.941 313 S CA 0.346 58.548 58.200 0.004 0.000 1.297 313 S CB -2.158 61.039 63.200 -0.005 0.000 0.915 313 S HN 0.600 nan 8.310 nan 0.000 0.527 314 A N 0.799 123.630 122.820 0.018 0.000 2.880 314 A HA 0.528 4.848 4.320 -0.000 0.000 0.328 314 A C 1.101 178.685 177.584 0.000 0.000 1.440 314 A CA -0.494 51.548 52.037 0.010 0.000 1.068 314 A CB 0.218 19.229 19.000 0.018 0.000 1.163 314 A HN 0.428 nan 8.150 nan 0.000 0.510 315 D N 0.963 121.361 120.400 -0.003 0.000 2.127 315 D HA -0.236 4.403 4.640 -0.000 0.000 0.190 315 D C 1.823 178.121 176.300 -0.004 0.000 1.000 315 D CA 1.917 55.915 54.000 -0.004 0.000 0.839 315 D CB -0.088 40.709 40.800 -0.005 0.000 0.955 315 D HN 0.743 nan 8.370 nan 0.000 0.446 316 Q N -0.375 119.421 119.800 -0.007 0.000 2.135 316 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 316 Q C 2.290 178.285 176.000 -0.008 0.000 0.981 316 Q CA 0.665 56.464 55.803 -0.007 0.000 0.856 316 Q CB -0.201 28.531 28.738 -0.010 0.000 0.902 316 Q HN 0.198 nan 8.270 nan 0.000 0.425 317 L N 1.316 122.533 121.223 -0.010 0.000 2.093 317 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 317 L C 2.241 179.107 176.870 -0.006 0.000 1.085 317 L CA 1.850 56.682 54.840 -0.012 0.000 0.755 317 L CB -0.452 41.600 42.059 -0.012 0.000 0.904 317 L HN 0.037 nan 8.230 nan 0.000 0.435 318 K N -1.271 119.129 120.400 -0.001 0.000 2.002 318 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 318 K C 1.898 178.505 176.600 0.012 0.000 1.048 318 K CA 2.060 58.350 56.287 0.005 0.000 0.930 318 K CB -0.352 32.149 32.500 0.001 0.000 0.714 318 K HN 0.362 nan 8.250 nan 0.000 0.438 319 T N 1.672 116.231 114.554 0.009 0.000 2.699 319 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 319 T C 1.836 176.549 174.700 0.022 0.000 1.036 319 T CA 1.343 63.451 62.100 0.013 0.000 1.147 319 T CB -0.167 68.704 68.868 0.006 0.000 0.862 319 T HN 0.312 nan 8.240 nan 0.000 0.446 320 Q N 0.447 120.258 119.800 0.017 0.000 2.224 320 Q HA 0.105 4.444 4.340 -0.000 0.000 0.203 320 Q C 2.602 178.638 176.000 0.061 0.000 0.970 320 Q CA 1.249 57.068 55.803 0.027 0.000 0.865 320 Q CB -0.524 28.215 28.738 0.002 0.000 0.922 320 Q HN 0.604 nan 8.270 nan 0.000 0.445 321 A N 0.076 122.923 122.820 0.044 0.000 1.930 321 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 321 A C 2.399 180.060 177.584 0.129 0.000 1.176 321 A CA 0.955 53.033 52.037 0.070 0.000 0.632 321 A CB -0.365 18.652 19.000 0.027 0.000 0.819 321 A HN 0.182 nan 8.150 nan 0.000 0.445 322 V N 0.749 120.714 119.914 0.085 0.000 2.307 322 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 322 V C 2.091 178.237 176.094 0.087 0.000 1.045 322 V CA 2.285 64.632 62.300 0.078 0.000 1.024 322 V CB -0.802 31.048 31.823 0.045 0.000 0.651 322 V HN 0.482 nan 8.190 nan 0.000 0.449 323 D N -0.471 119.975 120.400 0.077 0.000 2.144 323 D HA -0.174 4.465 4.640 -0.000 0.000 0.199 323 D C 1.807 178.148 176.300 0.069 0.000 0.984 323 D CA 1.211 55.244 54.000 0.055 0.000 0.834 323 D CB -0.324 40.491 40.800 0.025 0.000 0.955 323 D HN 0.449 nan 8.370 nan 0.000 0.465 324 F N 1.209 121.143 119.950 -0.028 0.000 2.051 324 F HA -0.112 4.415 4.527 -0.000 0.000 0.296 324 F C 2.179 177.977 175.800 -0.003 0.000 1.122 324 F CA 1.207 59.183 58.000 -0.039 0.000 1.201 324 F CB -0.304 38.710 39.000 0.024 0.000 0.978 324 F HN -0.152 nan 8.300 nan 0.000 0.472 325 I N 0.583 121.315 120.570 0.270 0.000 2.151 325 I HA -0.423 3.747 4.170 -0.000 0.000 0.243 325 I C 2.181 178.323 176.117 0.041 0.000 1.080 325 I CA 1.546 62.954 61.300 0.179 0.000 1.339 325 I CB -0.774 37.333 38.000 0.179 0.000 1.039 325 I HN 0.266 nan 8.210 nan 0.000 0.409 326 N N 0.546 119.264 118.700 0.030 0.000 2.025 326 N HA -0.270 4.470 4.740 -0.000 0.000 0.194 326 N C 1.874 177.361 175.510 -0.039 0.000 1.044 326 N CA 1.588 54.642 53.050 0.007 0.000 0.851 326 N CB -0.885 37.616 38.487 0.024 0.000 1.036 326 N HN 0.338 nan 8.380 nan 0.000 0.422 327 Y N 1.709 121.866 120.300 -0.239 0.000 2.332 327 Y HA -0.215 4.335 4.550 -0.000 0.000 0.283 327 Y C 0.568 176.246 175.900 -0.371 0.000 1.186 327 Y CA 1.427 59.325 58.100 -0.337 0.000 1.266 327 Y CB -0.335 37.836 38.460 -0.481 0.000 0.973 327 Y HN 0.232 nan 8.280 nan 0.000 0.548 328 H N 0.266 119.221 119.070 -0.192 0.000 2.553 328 H HA 0.504 5.060 4.556 -0.000 0.000 0.222 328 H C 0.562 175.793 175.328 -0.162 0.000 1.779 328 H CA 0.026 55.929 56.048 -0.241 0.000 1.241 328 H CB -0.673 28.939 29.762 -0.250 0.000 1.647 328 H HN 0.312 nan 8.280 nan 0.000 0.523 329 A N 0.000 122.771 122.820 -0.082 0.000 2.254 329 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 329 A CA 0.000 52.000 52.037 -0.061 0.000 0.836 329 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486