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 1lsv_1_A DATA FIRST_RESID 154 DATA SEQUENCE DAMIVIDGHG IIQLFSTAAE RLFGWSELEA IGQNVNILMP EPDRSRHDSY DATA SEQUENCE ISRYRTTSDP HIIGIGRIVT GKRRDGTTFP MHLSIGEMQS GGEPYFTGFV DATA SEQUENCE RDLTEHQQTQ ARLQELQ 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 154 D HA 0.000 nan 4.640 nan 0.000 0.175 154 D C 0.000 176.362 176.300 0.103 0.000 2.045 154 D CA 0.000 54.061 54.000 0.101 0.000 0.868 154 D CB 0.000 40.878 40.800 0.131 0.000 0.688 155 A N -0.192 122.687 122.820 0.097 0.000 2.401 155 A HA 0.606 4.926 4.320 0.000 0.000 0.259 155 A C 0.093 177.707 177.584 0.050 0.000 1.103 155 A CA -0.170 51.900 52.037 0.054 0.000 0.789 155 A CB -0.234 18.821 19.000 0.092 0.000 1.035 155 A HN 0.638 nan 8.150 nan 0.000 0.491 156 M N 2.289 121.852 119.600 -0.060 0.000 2.457 156 M HA 0.844 5.324 4.480 0.000 0.000 0.300 156 M C -1.732 174.452 176.300 -0.194 0.000 1.141 156 M CA -0.130 55.071 55.300 -0.166 0.000 0.901 156 M CB 1.614 34.120 32.600 -0.155 0.000 1.687 156 M HN 0.408 nan 8.290 nan 0.000 0.449 157 I N 3.212 123.667 120.570 -0.192 0.000 2.647 157 I HA 0.688 4.858 4.170 0.000 0.000 0.295 157 I C -1.208 174.877 176.117 -0.053 0.000 1.078 157 I CA -1.111 60.149 61.300 -0.067 0.000 1.048 157 I CB 2.581 40.569 38.000 -0.020 0.000 1.239 157 I HN 0.572 nan 8.210 nan 0.000 0.421 158 V N 6.148 126.081 119.914 0.031 0.000 2.540 158 V HA 0.580 4.700 4.120 0.000 0.000 0.302 158 V C -0.183 175.991 176.094 0.133 0.000 1.035 158 V CA -0.542 61.798 62.300 0.068 0.000 0.873 158 V CB 1.866 33.724 31.823 0.058 0.000 0.992 158 V HN 0.603 nan 8.190 nan 0.000 0.428 159 I N 0.783 121.463 120.570 0.184 0.000 3.002 159 I HA 0.833 5.003 4.170 0.000 0.000 0.310 159 I C -0.569 175.659 176.117 0.184 0.000 1.087 159 I CA -0.909 60.494 61.300 0.171 0.000 1.017 159 I CB 2.341 40.429 38.000 0.146 0.000 1.226 159 I HN 0.618 nan 8.210 nan 0.000 0.443 160 D N 2.011 122.428 120.400 0.029 0.000 2.506 160 D HA 0.256 4.897 4.640 0.000 0.000 0.272 160 D C 1.277 177.495 176.300 -0.137 0.000 1.214 160 D CA -0.361 53.440 54.000 -0.332 0.000 1.067 160 D CB 0.466 41.033 40.800 -0.388 0.000 1.117 160 D HN 0.775 nan 8.370 nan 0.000 0.578 161 G N -1.884 106.726 108.800 -0.317 0.000 2.653 161 G HA2 -0.192 3.768 3.960 0.000 0.000 0.212 161 G HA3 -0.192 3.768 3.960 0.000 0.000 0.212 161 G C 0.738 175.487 174.900 -0.252 0.000 1.138 161 G CA 0.539 45.543 45.100 -0.160 0.000 0.782 161 G HN 0.517 nan 8.290 nan 0.000 0.535 162 H N -0.767 118.304 119.070 0.002 0.000 2.652 162 H HA 0.232 4.789 4.556 0.000 0.000 0.274 162 H C 2.031 177.358 175.328 -0.001 0.000 1.021 162 H CA 0.246 56.289 56.048 -0.009 0.000 1.187 162 H CB 0.660 30.403 29.762 -0.030 0.000 1.505 162 H HN 0.370 nan 8.280 nan 0.000 0.530 163 G N 1.198 110.061 108.800 0.104 0.000 2.157 163 G HA2 -0.238 3.722 3.960 0.000 0.000 0.248 163 G HA3 -0.238 3.722 3.960 0.000 0.000 0.248 163 G C 0.121 175.047 174.900 0.044 0.000 0.979 163 G CA -0.069 45.083 45.100 0.087 0.000 0.650 163 G HN 0.173 nan 8.290 nan 0.000 0.529 164 I N 1.780 122.378 120.570 0.048 0.000 2.395 164 I HA 0.329 4.499 4.170 0.000 0.000 0.289 164 I C 1.325 177.452 176.117 0.015 0.000 1.023 164 I CA -1.320 59.984 61.300 0.008 0.000 1.350 164 I CB 0.824 38.836 38.000 0.021 0.000 1.409 164 I HN 0.054 nan 8.210 nan 0.000 0.507 165 I N 6.495 127.047 120.570 -0.031 0.000 2.598 165 I HA -0.045 4.125 4.170 0.000 0.000 0.284 165 I C 1.298 177.429 176.117 0.022 0.000 1.140 165 I CA 0.040 61.334 61.300 -0.011 0.000 1.420 165 I CB 0.650 38.588 38.000 -0.104 0.000 1.387 165 I HN 0.575 nan 8.210 nan 0.000 0.553 166 Q N 5.884 125.733 119.800 0.082 0.000 2.387 166 Q HA 0.372 4.712 4.340 0.000 0.000 0.212 166 Q C 0.000 176.047 176.000 0.078 0.000 0.925 166 Q CA 0.811 56.672 55.803 0.096 0.000 0.901 166 Q CB 0.785 29.628 28.738 0.174 0.000 1.020 166 Q HN 0.568 nan 8.270 nan 0.000 0.545 167 L N -0.259 121.023 121.223 0.098 0.000 2.409 167 L HA 0.519 4.859 4.340 0.000 0.000 0.262 167 L C -1.370 175.627 176.870 0.211 0.000 0.992 167 L CA -0.832 54.074 54.840 0.111 0.000 0.817 167 L CB 2.362 44.458 42.059 0.062 0.000 1.350 167 L HN -0.095 nan 8.230 nan 0.000 0.411 168 F N 1.863 121.816 119.950 0.005 0.000 2.941 168 F HA 0.312 4.839 4.527 0.000 0.000 0.359 168 F C 0.396 176.224 175.800 0.046 0.000 1.231 168 F CA -0.589 57.421 58.000 0.017 0.000 1.089 168 F CB 1.547 40.556 39.000 0.016 0.000 1.407 168 F HN 0.505 nan 8.300 nan 0.000 0.538 169 S N 2.474 118.150 115.700 -0.040 0.000 2.569 169 S HA 0.038 4.508 4.470 0.000 0.000 0.274 169 S C 1.203 175.801 174.600 -0.004 0.000 1.353 169 S CA 0.231 58.422 58.200 -0.016 0.000 1.023 169 S CB 1.102 64.281 63.200 -0.035 0.000 0.876 169 S HN 0.689 nan 8.310 nan 0.000 0.540 170 T N 2.226 116.807 114.554 0.044 0.000 2.699 170 T HA -0.124 4.226 4.350 0.000 0.000 0.268 170 T C 2.122 176.844 174.700 0.036 0.000 1.036 170 T CA 1.765 63.902 62.100 0.062 0.000 1.147 170 T CB -0.948 67.951 68.868 0.052 0.000 0.862 170 T HN 0.872 nan 8.240 nan 0.000 0.446 171 A N 1.082 123.905 122.820 0.006 0.000 2.015 171 A HA 0.275 4.595 4.320 0.000 0.000 0.219 171 A C 2.575 180.143 177.584 -0.028 0.000 1.163 171 A CA 1.554 53.590 52.037 -0.003 0.000 0.646 171 A CB -0.829 18.175 19.000 0.007 0.000 0.806 171 A HN 0.510 nan 8.150 nan 0.000 0.448 172 A N 0.046 122.789 122.820 -0.128 0.000 1.968 172 A HA -0.105 4.215 4.320 0.000 0.000 0.217 172 A C 1.869 179.450 177.584 -0.005 0.000 1.169 172 A CA 1.404 53.291 52.037 -0.251 0.000 0.638 172 A CB -0.390 17.994 19.000 -1.026 0.000 0.812 172 A HN 0.637 nan 8.150 nan 0.000 0.446 173 E N -0.147 120.129 120.200 0.126 0.000 2.051 173 E HA -0.197 4.153 4.350 0.000 0.000 0.192 173 E C 2.290 179.026 176.600 0.228 0.000 0.991 173 E CA 1.171 57.808 56.400 0.394 0.000 0.799 173 E CB -0.231 29.654 29.700 0.308 0.000 0.748 173 E HN 0.536 nan 8.360 nan 0.000 0.449 174 R N 0.423 120.984 120.500 0.103 0.000 2.083 174 R HA -0.175 4.165 4.340 0.000 0.000 0.237 174 R C 2.509 178.791 176.300 -0.030 0.000 1.137 174 R CA 1.234 57.349 56.100 0.025 0.000 0.951 174 R CB -0.434 29.861 30.300 -0.008 0.000 0.851 174 R HN 0.123 nan 8.270 nan 0.000 0.434 175 L N -0.412 120.773 121.223 -0.063 0.000 2.044 175 L HA -0.045 4.295 4.340 0.000 0.000 0.205 175 L C 1.640 178.326 176.870 -0.307 0.000 1.075 175 L CA 1.730 56.405 54.840 -0.276 0.000 0.747 175 L CB -0.170 41.665 42.059 -0.373 0.000 0.903 175 L HN 0.005 nan 8.230 nan 0.000 0.435 176 F N -0.200 119.828 119.950 0.130 0.000 2.664 176 F HA 0.329 4.856 4.527 0.000 0.000 0.296 176 F C 1.916 177.812 175.800 0.159 0.000 1.125 176 F CA 0.672 58.843 58.000 0.284 0.000 1.444 176 F CB -0.225 39.124 39.000 0.582 0.000 1.114 176 F HN 0.202 nan 8.300 nan 0.000 0.576 177 G N -0.739 108.196 108.800 0.225 0.000 2.141 177 G HA2 -0.289 3.671 3.960 0.000 0.000 0.242 177 G HA3 -0.289 3.671 3.960 0.000 0.000 0.242 177 G C -0.398 174.400 174.900 -0.170 0.000 0.982 177 G CA -0.353 44.724 45.100 -0.037 0.000 0.662 177 G HN 0.284 nan 8.290 nan 0.000 0.527 178 W N 1.288 122.728 121.300 0.233 0.000 2.632 178 W HA 0.664 5.324 4.660 0.000 0.000 0.328 178 W C 0.842 177.442 176.519 0.135 0.000 1.044 178 W CA -0.334 57.071 57.345 0.101 0.000 1.225 178 W CB 1.499 30.924 29.460 -0.059 0.000 1.396 178 W HN 0.460 nan 8.180 nan 0.000 0.499 179 S N 0.338 116.207 115.700 0.282 0.000 2.624 179 S HA 0.049 4.519 4.470 0.000 0.000 0.263 179 S C 1.187 175.880 174.600 0.155 0.000 1.287 179 S CA -0.027 58.303 58.200 0.216 0.000 0.990 179 S CB 1.396 64.677 63.200 0.134 0.000 0.950 179 S HN 0.738 nan 8.310 nan 0.000 0.561 180 E N 0.642 120.951 120.200 0.182 0.000 2.077 180 E HA -0.175 4.175 4.350 0.000 0.000 0.193 180 E C 1.765 178.362 176.600 -0.004 0.000 0.989 180 E CA 1.062 57.535 56.400 0.123 0.000 0.800 180 E CB -0.341 29.471 29.700 0.188 0.000 0.746 180 E HN 0.740 nan 8.360 nan 0.000 0.452 181 L N 0.675 121.914 121.223 0.027 0.000 2.046 181 L HA -0.193 4.147 4.340 0.000 0.000 0.208 181 L C 2.540 179.394 176.870 -0.028 0.000 1.077 181 L CA 1.762 56.605 54.840 0.004 0.000 0.747 181 L CB -0.294 41.781 42.059 0.026 0.000 0.896 181 L HN 0.253 nan 8.230 nan 0.000 0.432 182 E N -0.417 119.782 120.200 -0.002 0.000 2.106 182 E HA -0.200 4.150 4.350 0.000 0.000 0.192 182 E C 2.185 178.679 176.600 -0.175 0.000 0.984 182 E CA 1.089 57.492 56.400 0.006 0.000 0.806 182 E CB -0.110 29.718 29.700 0.213 0.000 0.750 182 E HN 0.525 nan 8.360 nan 0.000 0.458 183 A N 1.379 124.003 122.820 -0.327 0.000 1.874 183 A HA -0.099 4.221 4.320 0.000 0.000 0.214 183 A C 2.162 179.491 177.584 -0.426 0.000 1.189 183 A CA 0.647 52.305 52.037 -0.631 0.000 0.615 183 A CB -0.572 17.638 19.000 -1.316 0.000 0.830 183 A HN 0.126 nan 8.150 nan 0.000 0.443 184 I N -0.017 120.391 120.570 -0.270 0.000 2.358 184 I HA -0.317 3.853 4.170 0.000 0.000 0.257 184 I C 2.173 178.221 176.117 -0.114 0.000 1.123 184 I CA 1.370 62.586 61.300 -0.139 0.000 1.393 184 I CB -0.290 37.675 38.000 -0.059 0.000 1.073 184 I HN 0.448 nan 8.210 nan 0.000 0.437 185 G N -0.651 108.068 108.800 -0.134 0.000 3.126 185 G HA2 0.069 4.029 3.960 0.000 0.000 0.224 185 G HA3 0.069 4.029 3.960 0.000 0.000 0.224 185 G C 0.668 175.489 174.900 -0.131 0.000 1.142 185 G CA -0.224 44.815 45.100 -0.101 0.000 0.759 185 G HN 0.145 nan 8.290 nan 0.000 0.550 186 Q N 0.257 119.934 119.800 -0.205 0.000 2.256 186 Q HA 0.199 4.539 4.340 0.000 0.000 0.232 186 Q C -0.479 175.400 176.000 -0.201 0.000 0.965 186 Q CA -0.564 55.095 55.803 -0.240 0.000 0.908 186 Q CB 1.101 29.601 28.738 -0.398 0.000 1.209 186 Q HN 0.305 nan 8.270 nan 0.000 0.489 187 N N -1.052 117.538 118.700 -0.182 0.000 2.503 187 N HA 0.003 4.744 4.740 0.000 0.000 0.267 187 N C 0.901 176.296 175.510 -0.190 0.000 1.214 187 N CA -0.105 52.864 53.050 -0.135 0.000 0.959 187 N CB 0.887 39.312 38.487 -0.103 0.000 1.142 187 N HN 0.335 nan 8.380 nan 0.000 0.455 188 V N 2.647 122.468 119.914 -0.154 0.000 2.626 188 V HA -0.200 3.920 4.120 0.000 0.000 0.252 188 V C 1.683 177.602 176.094 -0.292 0.000 1.067 188 V CA 2.192 64.361 62.300 -0.218 0.000 1.081 188 V CB -1.090 30.635 31.823 -0.164 0.000 0.686 188 V HN 0.941 nan 8.190 nan 0.000 0.468 189 N N 1.852 120.401 118.700 -0.253 0.000 2.513 189 N HA -0.214 4.526 4.740 0.000 0.000 0.187 189 N C 1.481 176.893 175.510 -0.163 0.000 1.056 189 N CA 2.189 55.105 53.050 -0.223 0.000 0.907 189 N CB -1.193 37.217 38.487 -0.128 0.000 0.954 189 N HN 0.743 nan 8.380 nan 0.000 0.445 190 I N -3.281 117.167 120.570 -0.203 0.000 2.916 190 I HA 0.005 4.175 4.170 0.000 0.000 0.267 190 I C 1.050 177.132 176.117 -0.060 0.000 1.263 190 I CA 0.883 62.078 61.300 -0.175 0.000 1.471 190 I CB -0.237 37.513 38.000 -0.417 0.000 1.089 190 I HN 0.031 nan 8.210 nan 0.000 0.468 191 L N 1.775 122.929 121.223 -0.114 0.000 2.628 191 L HA 0.389 4.729 4.340 0.000 0.000 0.229 191 L C 0.513 177.438 176.870 0.093 0.000 1.137 191 L CA -0.124 54.712 54.840 -0.007 0.000 0.909 191 L CB -0.169 41.677 42.059 -0.355 0.000 1.137 191 L HN 0.428 nan 8.230 nan 0.000 0.470 192 M N -1.464 118.150 119.600 0.024 0.000 2.575 192 M HA 0.695 5.175 4.480 0.000 0.000 0.284 192 M C -3.059 173.264 176.300 0.039 0.000 1.253 192 M CA -1.790 53.525 55.300 0.025 0.000 0.861 192 M CB 2.717 35.291 32.600 -0.042 0.000 1.733 192 M HN -0.349 nan 8.290 nan 0.000 0.462 193 P HA 0.359 nan 4.420 nan 0.000 0.284 193 P C -1.131 176.189 177.300 0.034 0.000 1.287 193 P CA -0.203 62.925 63.100 0.046 0.000 0.824 193 P CB 0.790 32.520 31.700 0.050 0.000 1.180 194 E N 0.851 121.070 120.200 0.032 0.000 2.373 194 E HA 0.135 4.485 4.350 0.000 0.000 0.263 194 E C -1.279 175.342 176.600 0.035 0.000 1.073 194 E CA -1.361 55.054 56.400 0.026 0.000 0.894 194 E CB 0.149 29.860 29.700 0.019 0.000 1.008 194 E HN 0.413 nan 8.360 nan 0.000 0.420 195 P HA 0.020 nan 4.420 nan 0.000 0.240 195 P C 0.229 177.555 177.300 0.044 0.000 1.190 195 P CA 0.306 63.428 63.100 0.037 0.000 0.781 195 P CB 0.565 32.293 31.700 0.047 0.000 0.931 196 D N 0.824 121.274 120.400 0.084 0.000 2.104 196 D HA -0.157 4.483 4.640 0.000 0.000 0.194 196 D C 2.073 178.383 176.300 0.017 0.000 0.994 196 D CA 0.950 55.030 54.000 0.132 0.000 0.830 196 D CB -0.370 40.549 40.800 0.198 0.000 0.959 196 D HN 0.159 nan 8.370 nan 0.000 0.452 197 R N 0.563 121.064 120.500 0.003 0.000 2.136 197 R HA -0.164 4.176 4.340 0.000 0.000 0.242 197 R C 2.129 178.393 176.300 -0.060 0.000 1.131 197 R CA 2.072 58.154 56.100 -0.031 0.000 0.937 197 R CB -0.234 30.056 30.300 -0.017 0.000 0.863 197 R HN 0.003 nan 8.270 nan 0.000 0.435 198 S N -0.423 115.238 115.700 -0.064 0.000 2.489 198 S HA 0.031 4.501 4.470 0.000 0.000 0.228 198 S C 1.509 176.018 174.600 -0.151 0.000 0.995 198 S CA 0.703 58.852 58.200 -0.084 0.000 0.934 198 S CB 0.029 63.196 63.200 -0.055 0.000 0.771 198 S HN 0.369 nan 8.310 nan 0.000 0.522 199 R N -0.389 119.963 120.500 -0.247 0.000 2.290 199 R HA 0.199 4.539 4.340 0.000 0.000 0.197 199 R C 1.880 177.600 176.300 -0.966 0.000 0.913 199 R CA 0.049 55.837 56.100 -0.519 0.000 1.040 199 R CB -0.155 29.847 30.300 -0.496 0.000 0.992 199 R HN 0.450 nan 8.270 nan 0.000 0.500 200 H N 1.429 120.078 119.070 -0.701 0.000 2.352 200 H HA -0.141 4.415 4.556 0.000 0.000 0.299 200 H C 0.836 175.980 175.328 -0.306 0.000 1.097 200 H CA 1.799 57.538 56.048 -0.515 0.000 1.311 200 H CB 0.398 30.054 29.762 -0.178 0.000 1.377 200 H HN 0.101 nan 8.280 nan 0.000 0.504 201 D N -0.335 119.966 120.400 -0.165 0.000 2.149 201 D HA -0.144 4.496 4.640 0.000 0.000 0.198 201 D C 2.430 178.641 176.300 -0.148 0.000 0.990 201 D CA 1.662 55.594 54.000 -0.114 0.000 0.839 201 D CB -0.265 40.496 40.800 -0.065 0.000 0.948 201 D HN 0.465 nan 8.370 nan 0.000 0.460 202 S N -0.698 114.877 115.700 -0.208 0.000 2.436 202 S HA -0.134 4.336 4.470 0.000 0.000 0.228 202 S C 1.938 176.518 174.600 -0.033 0.000 1.014 202 S CA 0.298 58.426 58.200 -0.119 0.000 0.950 202 S CB -0.485 62.653 63.200 -0.103 0.000 0.784 202 S HN 0.148 nan 8.310 nan 0.000 0.504 203 Y N 2.139 122.323 120.300 -0.193 0.000 2.145 203 Y HA 0.101 4.651 4.550 0.000 0.000 0.286 203 Y C 2.349 178.082 175.900 -0.279 0.000 1.145 203 Y CA -0.073 57.869 58.100 -0.263 0.000 1.148 203 Y CB -1.046 37.175 38.460 -0.398 0.000 0.981 203 Y HN 0.270 nan 8.280 nan 0.000 0.507 204 I N -1.120 119.348 120.570 -0.169 0.000 2.179 204 I HA -0.316 3.854 4.170 0.000 0.000 0.242 204 I C 2.676 178.757 176.117 -0.060 0.000 1.088 204 I CA 1.769 62.952 61.300 -0.194 0.000 1.357 204 I CB -0.603 37.262 38.000 -0.225 0.000 1.051 204 I HN 0.131 nan 8.210 nan 0.000 0.409 205 S N 0.736 116.410 115.700 -0.043 0.000 2.368 205 S HA -0.228 4.242 4.470 0.000 0.000 0.225 205 S C 2.285 176.871 174.600 -0.023 0.000 1.030 205 S CA 1.346 59.535 58.200 -0.018 0.000 0.999 205 S CB -0.296 62.896 63.200 -0.014 0.000 0.844 205 S HN 0.303 nan 8.310 nan 0.000 0.459 206 R N -1.042 119.444 120.500 -0.022 0.000 2.096 206 R HA -0.142 4.198 4.340 0.000 0.000 0.235 206 R C 2.197 178.466 176.300 -0.052 0.000 1.127 206 R CA 1.758 57.835 56.100 -0.038 0.000 0.968 206 R CB -0.576 29.697 30.300 -0.045 0.000 0.861 206 R HN 0.634 nan 8.270 nan 0.000 0.440 207 Y N 1.085 121.306 120.300 -0.131 0.000 2.200 207 Y HA -0.093 4.457 4.550 0.000 0.000 0.290 207 Y C 2.020 177.896 175.900 -0.041 0.000 1.137 207 Y CA 1.490 59.521 58.100 -0.114 0.000 1.163 207 Y CB -0.047 38.318 38.460 -0.160 0.000 0.988 207 Y HN -0.046 nan 8.280 nan 0.000 0.518 208 R N -0.997 119.397 120.500 -0.176 0.000 2.189 208 R HA -0.081 4.259 4.340 0.000 0.000 0.223 208 R C 1.790 177.978 176.300 -0.186 0.000 1.092 208 R CA 1.594 57.590 56.100 -0.172 0.000 0.989 208 R CB -0.274 30.021 30.300 -0.008 0.000 0.876 208 R HN 0.315 nan 8.270 nan 0.000 0.457 209 T N -0.783 113.676 114.554 -0.158 0.000 2.983 209 T HA -0.052 4.298 4.350 0.000 0.000 0.250 209 T C 1.918 176.541 174.700 -0.129 0.000 1.037 209 T CA 1.501 63.532 62.100 -0.114 0.000 1.142 209 T CB 0.180 69.005 68.868 -0.071 0.000 0.876 209 T HN 0.419 nan 8.240 nan 0.000 0.455 210 T N -0.937 113.521 114.554 -0.160 0.000 3.023 210 T HA 0.183 4.533 4.350 0.000 0.000 0.249 210 T C 1.218 175.815 174.700 -0.172 0.000 1.050 210 T CA 0.648 62.672 62.100 -0.126 0.000 1.088 210 T CB -0.153 68.669 68.868 -0.077 0.000 0.946 210 T HN 0.141 nan 8.240 nan 0.000 0.480 211 S N 1.220 116.697 115.700 -0.373 0.000 3.382 211 S HA -0.110 4.360 4.470 0.000 0.000 0.293 211 S C -0.813 173.731 174.600 -0.094 0.000 1.262 211 S CA 0.792 58.719 58.200 -0.456 0.000 0.969 211 S CB -1.630 61.435 63.200 -0.225 0.000 1.136 211 S HN 0.740 nan 8.310 nan 0.000 0.635 212 D N 2.425 122.834 120.400 0.015 0.000 2.412 212 D HA 0.374 5.014 4.640 0.000 0.000 0.224 212 D C -1.884 174.617 176.300 0.334 0.000 1.093 212 D CA -1.376 52.724 54.000 0.166 0.000 0.850 212 D CB 0.999 41.865 40.800 0.109 0.000 1.046 212 D HN 0.194 nan 8.370 nan 0.000 0.507 213 P HA 0.166 nan 4.420 nan 0.000 0.280 213 P C 0.030 177.463 177.300 0.222 0.000 1.244 213 P CA -0.146 63.070 63.100 0.194 0.000 0.784 213 P CB 1.477 33.231 31.700 0.090 0.000 0.913 214 H N 1.508 120.535 119.070 -0.071 0.000 2.750 214 H HA 0.299 4.855 4.556 0.000 0.000 0.263 214 H C 1.244 176.505 175.328 -0.113 0.000 0.964 214 H CA 0.159 56.153 56.048 -0.090 0.000 1.205 214 H CB 0.966 30.648 29.762 -0.133 0.000 1.454 214 H HN 0.307 nan 8.280 nan 0.000 0.503 215 I N 0.145 120.702 120.570 -0.022 0.000 4.706 215 I HA 0.065 4.235 4.170 0.000 0.000 0.321 215 I C 0.155 176.236 176.117 -0.059 0.000 1.249 215 I CA 0.073 61.337 61.300 -0.060 0.000 1.321 215 I CB 1.296 39.240 38.000 -0.094 0.000 1.342 215 I HN -0.017 nan 8.210 nan 0.000 0.463 216 I N 3.022 123.526 120.570 -0.109 0.000 2.662 216 I HA 0.045 4.215 4.170 0.000 0.000 0.285 216 I C 1.363 177.476 176.117 -0.007 0.000 1.161 216 I CA 1.087 62.341 61.300 -0.077 0.000 1.415 216 I CB 0.175 38.062 38.000 -0.189 0.000 1.385 216 I HN 0.510 nan 8.210 nan 0.000 0.552 217 G N 5.214 114.031 108.800 0.029 0.000 2.159 217 G HA2 -0.272 3.688 3.960 0.000 0.000 0.256 217 G HA3 -0.272 3.688 3.960 0.000 0.000 0.256 217 G C 0.537 175.460 174.900 0.037 0.000 0.977 217 G CA 0.485 45.610 45.100 0.041 0.000 0.652 217 G HN 0.647 nan 8.290 nan 0.000 0.531 218 I N -0.508 120.082 120.570 0.032 0.000 3.878 218 I HA 0.510 4.680 4.170 0.000 0.000 0.273 218 I C 1.464 177.618 176.117 0.061 0.000 1.165 218 I CA 0.655 61.975 61.300 0.032 0.000 1.360 218 I CB 0.592 38.597 38.000 0.009 0.000 1.539 218 I HN 1.094 nan 8.210 nan 0.000 0.447 219 G N 1.919 110.743 108.800 0.040 0.000 2.699 219 G HA2 -0.046 3.914 3.960 0.000 0.000 0.686 219 G HA3 -0.046 3.914 3.960 0.000 0.000 0.686 219 G C -0.691 174.176 174.900 -0.054 0.000 1.301 219 G CA -0.498 44.621 45.100 0.033 0.000 0.816 219 G HN 0.491 nan 8.290 nan 0.000 0.595 220 R N -0.856 119.489 120.500 -0.259 0.000 2.664 220 R HA 0.585 4.925 4.340 0.000 0.000 0.260 220 R C -1.212 174.947 176.300 -0.235 0.000 1.062 220 R CA -0.823 55.178 56.100 -0.164 0.000 0.902 220 R CB 0.865 31.091 30.300 -0.122 0.000 1.258 220 R HN 0.802 nan 8.270 nan 0.000 0.465 221 I N 4.924 125.451 120.570 -0.072 0.000 2.336 221 I HA 0.558 4.729 4.170 0.000 0.000 0.292 221 I C -0.026 176.059 176.117 -0.052 0.000 0.991 221 I CA -0.778 60.501 61.300 -0.035 0.000 1.227 221 I CB 1.587 39.612 38.000 0.041 0.000 1.366 221 I HN 0.527 nan 8.210 nan 0.000 0.466 222 V N 1.784 121.656 119.914 -0.071 0.000 3.182 222 V HA 0.616 4.736 4.120 0.000 0.000 0.308 222 V C -0.413 175.610 176.094 -0.119 0.000 1.240 222 V CA -0.577 61.680 62.300 -0.072 0.000 1.063 222 V CB 2.013 33.798 31.823 -0.063 0.000 1.076 222 V HN 0.597 nan 8.190 nan 0.000 0.446 223 T N 1.640 116.128 114.554 -0.111 0.000 2.767 223 T HA 0.754 5.104 4.350 0.000 0.000 0.288 223 T C 0.240 174.812 174.700 -0.213 0.000 0.963 223 T CA 0.405 62.404 62.100 -0.168 0.000 1.019 223 T CB 0.925 69.751 68.868 -0.070 0.000 0.923 223 T HN 1.335 nan 8.240 nan 0.000 0.468 224 G N 1.796 110.313 108.800 -0.471 0.000 2.597 224 G HA2 0.698 4.658 3.960 0.000 0.000 0.317 224 G HA3 0.698 4.658 3.960 0.000 0.000 0.317 224 G C -1.207 173.637 174.900 -0.094 0.000 1.230 224 G CA -0.668 44.240 45.100 -0.319 0.000 0.996 224 G HN 0.592 nan 8.290 nan 0.000 0.490 225 K N 0.114 120.685 120.400 0.285 0.000 2.443 225 K HA 0.379 4.699 4.320 0.000 0.000 0.252 225 K C -0.226 176.724 176.600 0.584 0.000 0.933 225 K CA -0.620 55.892 56.287 0.375 0.000 0.792 225 K CB 1.975 34.622 32.500 0.245 0.000 1.185 225 K HN 0.524 nan 8.250 nan 0.000 0.425 226 R N 1.540 122.317 120.500 0.461 0.000 2.546 226 R HA 0.257 4.597 4.340 0.000 0.000 0.266 226 R C 1.356 177.790 176.300 0.224 0.000 1.086 226 R CA -0.475 55.837 56.100 0.354 0.000 1.160 226 R CB 0.707 31.077 30.300 0.117 0.000 1.138 226 R HN 0.609 nan 8.270 nan 0.000 0.567 227 R N 1.120 121.606 120.500 -0.023 0.000 2.091 227 R HA -0.169 4.171 4.340 0.000 0.000 0.238 227 R C 0.918 177.119 176.300 -0.165 0.000 1.136 227 R CA 2.406 58.299 56.100 -0.345 0.000 0.959 227 R CB -0.276 29.383 30.300 -1.068 0.000 0.856 227 R HN 0.721 nan 8.270 nan 0.000 0.437 228 D N -1.770 118.560 120.400 -0.117 0.000 2.378 228 D HA 0.009 4.649 4.640 0.000 0.000 0.222 228 D C 1.171 177.470 176.300 -0.002 0.000 0.980 228 D CA 1.091 55.052 54.000 -0.065 0.000 0.907 228 D CB 0.147 40.910 40.800 -0.062 0.000 0.899 228 D HN 0.485 nan 8.370 nan 0.000 0.527 229 G N -0.365 108.462 108.800 0.045 0.000 2.259 229 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 229 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 229 G C 0.544 175.499 174.900 0.093 0.000 1.001 229 G CA 0.158 45.303 45.100 0.074 0.000 0.627 229 G HN 0.816 nan 8.290 nan 0.000 0.501 230 T N 1.450 116.054 114.554 0.083 0.000 2.928 230 T HA 0.483 4.833 4.350 0.000 0.000 0.305 230 T C 0.629 175.441 174.700 0.187 0.000 1.035 230 T CA 0.957 63.118 62.100 0.101 0.000 1.145 230 T CB 1.198 70.103 68.868 0.062 0.000 0.963 230 T HN 1.281 nan 8.240 nan 0.000 0.545 231 T N 0.938 115.599 114.554 0.179 0.000 2.934 231 T HA 0.727 5.077 4.350 0.000 0.000 0.283 231 T C -0.491 174.387 174.700 0.296 0.000 1.005 231 T CA -1.021 61.205 62.100 0.209 0.000 1.041 231 T CB 0.887 69.815 68.868 0.101 0.000 1.042 231 T HN 0.949 nan 8.240 nan 0.000 0.505 232 F N -1.247 118.720 119.950 0.030 0.000 2.678 232 F HA 0.735 5.262 4.527 0.000 0.000 0.308 232 F C -3.314 172.499 175.800 0.022 0.000 1.118 232 F CA -2.734 55.272 58.000 0.011 0.000 0.959 232 F CB 0.769 39.755 39.000 -0.024 0.000 1.305 232 F HN 0.425 nan 8.300 nan 0.000 0.443 233 P HA 0.474 nan 4.420 nan 0.000 0.278 233 P C -1.261 176.048 177.300 0.014 0.000 1.238 233 P CA -0.222 62.861 63.100 -0.030 0.000 0.794 233 P CB 1.719 33.456 31.700 0.062 0.000 0.955 234 M N 0.226 119.787 119.600 -0.064 0.000 2.471 234 M HA 0.411 4.891 4.480 0.000 0.000 0.284 234 M C -0.899 175.431 176.300 0.049 0.000 1.203 234 M CA -0.915 54.411 55.300 0.044 0.000 0.915 234 M CB 2.459 35.057 32.600 -0.003 0.000 1.734 234 M HN 0.276 nan 8.290 nan 0.000 0.485 235 H N 2.153 121.248 119.070 0.041 0.000 2.481 235 H HA 0.742 5.298 4.556 0.000 0.000 0.339 235 H C -2.121 173.246 175.328 0.064 0.000 1.131 235 H CA -0.409 55.657 56.048 0.030 0.000 1.301 235 H CB 1.784 31.553 29.762 0.012 0.000 1.476 235 H HN 0.709 nan 8.280 nan 0.000 0.529 236 L N 2.793 123.602 121.223 -0.689 0.000 2.408 236 L HA 0.335 4.675 4.340 0.000 0.000 0.268 236 L C -1.098 175.620 176.870 -0.254 0.000 0.986 236 L CA -0.325 54.358 54.840 -0.262 0.000 0.820 236 L CB 2.195 44.165 42.059 -0.148 0.000 1.303 236 L HN 0.539 nan 8.230 nan 0.000 0.411 237 S N 5.299 121.041 115.700 0.071 0.000 2.502 237 S HA 0.726 5.196 4.470 0.000 0.000 0.304 237 S C -0.837 173.870 174.600 0.178 0.000 1.097 237 S CA -0.515 57.783 58.200 0.164 0.000 1.045 237 S CB 1.431 64.805 63.200 0.291 0.000 1.019 237 S HN 0.366 nan 8.310 nan 0.000 0.481 238 I N 2.729 123.368 120.570 0.114 0.000 2.378 238 I HA 0.530 4.700 4.170 0.000 0.000 0.291 238 I C 0.739 176.949 176.117 0.154 0.000 0.992 238 I CA -0.373 60.990 61.300 0.105 0.000 1.154 238 I CB 1.004 39.009 38.000 0.009 0.000 1.315 238 I HN 0.731 nan 8.210 nan 0.000 0.448 239 G N 4.358 113.281 108.800 0.204 0.000 2.432 239 G HA2 0.555 4.515 3.960 0.000 0.000 0.331 239 G HA3 0.555 4.515 3.960 0.000 0.000 0.331 239 G C -1.018 174.003 174.900 0.202 0.000 1.170 239 G CA -0.409 44.813 45.100 0.205 0.000 0.943 239 G HN 0.603 nan 8.290 nan 0.000 0.483 240 E N 0.711 120.998 120.200 0.145 0.000 2.183 240 E HA 0.649 4.999 4.350 0.000 0.000 0.271 240 E C -0.501 176.080 176.600 -0.031 0.000 0.919 240 E CA -0.505 55.918 56.400 0.039 0.000 0.781 240 E CB 1.288 31.066 29.700 0.130 0.000 1.140 240 E HN 0.402 nan 8.360 nan 0.000 0.402 241 M N 1.881 121.399 119.600 -0.138 0.000 2.664 241 M HA 0.360 4.840 4.480 0.000 0.000 0.279 241 M C -1.116 175.143 176.300 -0.068 0.000 1.275 241 M CA -0.960 54.302 55.300 -0.062 0.000 0.829 241 M CB 2.586 35.170 32.600 -0.026 0.000 1.727 241 M HN 0.328 nan 8.290 nan 0.000 0.459 242 Q N 0.771 120.562 119.800 -0.016 0.000 2.394 242 Q HA 0.721 5.061 4.340 0.000 0.000 0.273 242 Q C -1.545 174.470 176.000 0.026 0.000 1.089 242 Q CA -0.431 55.388 55.803 0.026 0.000 0.812 242 Q CB 2.608 31.348 28.738 0.002 0.000 1.353 242 Q HN 0.719 nan 8.270 nan 0.000 0.438 243 S N -0.697 115.059 115.700 0.093 0.000 2.563 243 S HA 0.498 4.968 4.470 0.000 0.000 0.279 243 S C 0.041 174.702 174.600 0.102 0.000 1.155 243 S CA 0.406 58.593 58.200 -0.021 0.000 0.928 243 S CB 0.901 63.874 63.200 -0.378 0.000 1.107 243 S HN 0.905 nan 8.310 nan 0.000 0.462 244 G N 2.602 111.426 108.800 0.039 0.000 2.321 244 G HA2 0.004 3.964 3.960 0.000 0.000 0.287 244 G HA3 0.004 3.964 3.960 0.000 0.000 0.287 244 G C 1.474 176.413 174.900 0.065 0.000 1.018 244 G CA 1.251 46.385 45.100 0.056 0.000 0.855 244 G HN 2.291 nan 8.290 nan 0.000 0.507 245 G N -1.876 106.954 108.800 0.051 0.000 2.267 245 G HA2 -0.258 3.702 3.960 0.000 0.000 0.257 245 G HA3 -0.258 3.702 3.960 0.000 0.000 0.257 245 G C 0.194 175.109 174.900 0.024 0.000 0.998 245 G CA 1.026 46.145 45.100 0.031 0.000 0.620 245 G HN 0.979 nan 8.290 nan 0.000 0.529 246 E N 1.393 121.625 120.200 0.055 0.000 2.202 246 E HA 0.495 4.845 4.350 0.000 0.000 0.272 246 E C -2.492 174.072 176.600 -0.061 0.000 0.951 246 E CA -1.984 54.395 56.400 -0.034 0.000 0.813 246 E CB 2.146 31.786 29.700 -0.100 0.000 1.151 246 E HN 0.241 nan 8.360 nan 0.000 0.398 247 P HA 0.235 nan 4.420 nan 0.000 0.278 247 P C -1.080 175.888 177.300 -0.554 0.000 1.238 247 P CA -0.071 62.843 63.100 -0.309 0.000 0.794 247 P CB 0.502 32.005 31.700 -0.328 0.000 0.955 248 Y N 0.818 120.812 120.300 -0.509 0.000 2.576 248 Y HA 0.577 5.127 4.550 0.000 0.000 0.346 248 Y C -0.068 175.447 175.900 -0.642 0.000 1.018 248 Y CA -0.475 57.406 58.100 -0.365 0.000 1.050 248 Y CB 1.806 40.169 38.460 -0.162 0.000 1.280 248 Y HN 0.209 nan 8.280 nan 0.000 0.474 249 F N -0.190 119.836 119.950 0.127 0.000 2.576 249 F HA 0.650 5.178 4.527 0.000 0.000 0.313 249 F C -0.180 175.634 175.800 0.023 0.000 1.078 249 F CA -0.979 57.055 58.000 0.057 0.000 0.921 249 F CB 2.388 41.398 39.000 0.017 0.000 1.232 249 F HN 0.363 nan 8.300 nan 0.000 0.459 250 T N -1.092 113.545 114.554 0.138 0.000 2.885 250 T HA 0.829 5.179 4.350 0.000 0.000 0.285 250 T C -0.404 174.214 174.700 -0.137 0.000 1.019 250 T CA -0.919 61.136 62.100 -0.076 0.000 1.010 250 T CB 1.789 70.529 68.868 -0.213 0.000 1.022 250 T HN 0.941 nan 8.240 nan 0.000 0.466 251 G N 1.731 110.369 108.800 -0.269 0.000 2.644 251 G HA2 0.602 4.562 3.960 0.000 0.000 0.300 251 G HA3 0.602 4.562 3.960 0.000 0.000 0.300 251 G C -1.250 173.469 174.900 -0.301 0.000 1.395 251 G CA -0.720 44.281 45.100 -0.165 0.000 0.964 251 G HN 0.598 nan 8.290 nan 0.000 0.511 252 F N 2.000 121.998 119.950 0.080 0.000 2.415 252 F HA 0.522 5.049 4.527 0.000 0.000 0.348 252 F C 0.344 176.210 175.800 0.109 0.000 1.119 252 F CA -0.683 57.368 58.000 0.087 0.000 1.069 252 F CB 2.245 41.295 39.000 0.084 0.000 1.124 252 F HN 0.165 nan 8.300 nan 0.000 0.472 253 V N 2.952 123.022 119.914 0.260 0.000 2.628 253 V HA 0.900 5.020 4.120 0.000 0.000 0.306 253 V C -0.136 176.091 176.094 0.221 0.000 1.045 253 V CA -0.947 61.494 62.300 0.235 0.000 0.905 253 V CB 1.620 33.607 31.823 0.273 0.000 0.997 253 V HN 0.736 nan 8.190 nan 0.000 0.436 254 R N 1.480 122.111 120.500 0.219 0.000 2.483 254 R HA 0.574 4.914 4.340 0.000 0.000 0.303 254 R C -0.748 175.664 176.300 0.187 0.000 0.987 254 R CA -0.799 55.408 56.100 0.178 0.000 0.881 254 R CB 1.006 31.402 30.300 0.160 0.000 1.177 254 R HN 0.837 nan 8.270 nan 0.000 0.451 255 D N 2.093 122.591 120.400 0.163 0.000 2.383 255 D HA 0.126 4.766 4.640 0.000 0.000 0.252 255 D C 0.098 176.521 176.300 0.205 0.000 1.166 255 D CA -0.342 53.775 54.000 0.195 0.000 0.879 255 D CB 1.180 42.008 40.800 0.047 0.000 1.164 255 D HN 0.306 nan 8.370 nan 0.000 0.462 256 L N 3.728 125.095 121.223 0.240 0.000 2.857 256 L HA 0.134 4.474 4.340 0.000 0.000 0.249 256 L C 2.057 179.068 176.870 0.235 0.000 1.172 256 L CA 0.236 55.220 54.840 0.240 0.000 0.980 256 L CB -0.476 41.664 42.059 0.137 0.000 1.299 256 L HN 0.447 nan 8.230 nan 0.000 0.535 257 T N -0.652 114.021 114.554 0.199 0.000 2.665 257 T HA -0.268 4.082 4.350 0.000 0.000 0.268 257 T C 1.712 176.461 174.700 0.081 0.000 1.035 257 T CA 1.954 64.135 62.100 0.135 0.000 1.151 257 T CB 0.138 69.046 68.868 0.067 0.000 0.862 257 T HN 0.372 nan 8.240 nan 0.000 0.438 258 E N -0.022 120.204 120.200 0.043 0.000 2.077 258 E HA -0.205 4.145 4.350 0.000 0.000 0.193 258 E C 2.180 178.744 176.600 -0.061 0.000 0.989 258 E CA 1.068 57.441 56.400 -0.045 0.000 0.800 258 E CB -0.038 29.587 29.700 -0.125 0.000 0.746 258 E HN 0.617 nan 8.360 nan 0.000 0.452 259 H N 0.007 119.091 119.070 0.023 0.000 2.321 259 H HA -0.148 4.408 4.556 0.000 0.000 0.300 259 H C 2.204 177.546 175.328 0.024 0.000 1.087 259 H CA 1.735 57.796 56.048 0.022 0.000 1.319 259 H CB -0.133 29.645 29.762 0.027 0.000 1.379 259 H HN 0.360 nan 8.280 nan 0.000 0.501 260 Q N 0.849 120.745 119.800 0.160 0.000 2.124 260 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 260 Q C 2.121 178.158 176.000 0.062 0.000 0.977 260 Q CA 1.138 57.001 55.803 0.099 0.000 0.850 260 Q CB 0.201 28.995 28.738 0.094 0.000 0.901 260 Q HN 0.541 nan 8.270 nan 0.000 0.429 261 Q N -0.621 119.207 119.800 0.047 0.000 2.016 261 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 261 Q C 2.127 178.134 176.000 0.011 0.000 0.978 261 Q CA 1.929 57.745 55.803 0.022 0.000 0.833 261 Q CB -0.032 28.711 28.738 0.007 0.000 0.895 261 Q HN 0.393 nan 8.270 nan 0.000 0.427 262 T N 1.157 115.711 114.554 -0.001 0.000 2.684 262 T HA -0.248 4.103 4.350 0.000 0.000 0.267 262 T C 1.788 176.495 174.700 0.011 0.000 1.036 262 T CA 1.660 63.756 62.100 -0.007 0.000 1.148 262 T CB -0.265 68.585 68.868 -0.031 0.000 0.863 262 T HN 0.349 nan 8.240 nan 0.000 0.436 263 Q N 0.799 120.617 119.800 0.029 0.000 2.030 263 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 263 Q C 2.484 178.499 176.000 0.025 0.000 0.986 263 Q CA 1.738 57.561 55.803 0.034 0.000 0.843 263 Q CB -0.361 28.407 28.738 0.050 0.000 0.904 263 Q HN 0.531 nan 8.270 nan 0.000 0.420 264 A N 0.668 123.504 122.820 0.026 0.000 1.902 264 A HA -0.207 4.113 4.320 0.000 0.000 0.217 264 A C 2.092 179.684 177.584 0.014 0.000 1.181 264 A CA 1.636 53.686 52.037 0.021 0.000 0.623 264 A CB -0.594 18.420 19.000 0.023 0.000 0.818 264 A HN 0.367 nan 8.150 nan 0.000 0.443 265 R N 0.074 120.581 120.500 0.011 0.000 2.081 265 R HA 0.011 4.351 4.340 0.000 0.000 0.235 265 R C 1.884 178.187 176.300 0.006 0.000 1.131 265 R CA 1.598 57.702 56.100 0.006 0.000 0.960 265 R CB -0.862 29.439 30.300 0.001 0.000 0.856 265 R HN 0.504 nan 8.270 nan 0.000 0.436 266 L N 0.216 121.444 121.223 0.007 0.000 2.083 266 L HA -0.189 4.151 4.340 0.000 0.000 0.209 266 L C 2.715 179.590 176.870 0.008 0.000 1.083 266 L CA 1.885 56.729 54.840 0.007 0.000 0.752 266 L CB -0.479 41.585 42.059 0.008 0.000 0.899 266 L HN 0.421 nan 8.230 nan 0.000 0.433 267 Q N 0.666 120.472 119.800 0.010 0.000 2.079 267 Q HA -0.246 4.094 4.340 0.000 0.000 0.200 267 Q C 1.979 177.984 176.000 0.008 0.000 0.974 267 Q CA 1.772 57.581 55.803 0.010 0.000 0.840 267 Q CB 0.027 28.773 28.738 0.012 0.000 0.898 267 Q HN 0.639 nan 8.270 nan 0.000 0.430 268 E N -0.009 120.196 120.200 0.008 0.000 2.409 268 E HA -0.132 4.218 4.350 0.000 0.000 0.198 268 E C 0.727 177.330 176.600 0.005 0.000 1.024 268 E CA 0.530 56.934 56.400 0.006 0.000 0.861 268 E CB -0.065 29.639 29.700 0.007 0.000 0.788 268 E HN 0.424 nan 8.360 nan 0.000 0.521 269 L N 1.723 122.949 121.223 0.004 0.000 2.978 269 L HA 0.228 4.568 4.340 0.000 0.000 0.239 269 L C 0.193 177.065 176.870 0.003 0.000 1.293 269 L CA -0.410 54.432 54.840 0.003 0.000 1.085 269 L CB -0.700 41.361 42.059 0.002 0.000 1.432 269 L HN 0.277 nan 8.230 nan 0.000 0.512 270 Q N 0.000 119.802 119.800 0.004 0.000 2.315 270 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 270 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 270 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 270 Q HN 0.000 nan 8.270 nan 0.000 0.481