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 2cmn_1_A DATA FIRST_RESID 154 DATA SEQUENCE DAMIVIDGHG IIQLFSTAAE RLFGWSELEA IGQNVNILMP EPDRSRHDSY DATA SEQUENCE ISAYRTTSDP 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 0.000 176.365 176.300 0.109 0.000 2.045 154 D CA 0.000 54.055 54.000 0.092 0.000 0.868 154 D CB 0.000 40.877 40.800 0.128 0.000 0.688 155 A N 0.157 123.041 122.820 0.106 0.000 2.371 155 A HA 0.560 4.880 4.320 0.000 0.000 0.257 155 A C -0.045 177.588 177.584 0.081 0.000 1.089 155 A CA -0.269 51.811 52.037 0.072 0.000 0.794 155 A CB 0.614 19.667 19.000 0.088 0.000 1.029 155 A HN 0.511 nan 8.150 nan 0.000 0.488 156 M N 2.627 122.209 119.600 -0.031 0.000 2.327 156 M HA 0.642 5.122 4.480 0.000 0.000 0.298 156 M C -2.005 174.185 176.300 -0.184 0.000 1.065 156 M CA -0.472 54.747 55.300 -0.135 0.000 0.916 156 M CB 1.285 33.842 32.600 -0.072 0.000 1.630 156 M HN 0.624 nan 8.290 nan 0.000 0.442 157 I N 3.856 124.313 120.570 -0.188 0.000 2.730 157 I HA 0.619 4.789 4.170 0.000 0.000 0.298 157 I C -1.096 174.984 176.117 -0.062 0.000 1.089 157 I CA -0.869 60.393 61.300 -0.062 0.000 1.041 157 I CB 2.531 40.533 38.000 0.003 0.000 1.235 157 I HN 0.344 nan 8.210 nan 0.000 0.423 158 V N 5.653 125.585 119.914 0.030 0.000 2.588 158 V HA 0.580 4.700 4.120 0.000 0.000 0.304 158 V C -0.337 175.837 176.094 0.134 0.000 1.042 158 V CA -0.561 61.777 62.300 0.063 0.000 0.877 158 V CB 1.964 33.817 31.823 0.049 0.000 0.996 158 V HN 0.603 nan 8.190 nan 0.000 0.425 159 I N 0.702 121.385 120.570 0.189 0.000 2.892 159 I HA 0.814 4.984 4.170 0.000 0.000 0.306 159 I C -0.513 175.735 176.117 0.218 0.000 1.078 159 I CA -0.833 60.579 61.300 0.188 0.000 1.032 159 I CB 2.258 40.350 38.000 0.154 0.000 1.229 159 I HN 0.638 nan 8.210 nan 0.000 0.435 160 D N 2.615 123.068 120.400 0.089 0.000 2.478 160 D HA 0.206 4.846 4.640 0.000 0.000 0.269 160 D C 1.267 177.518 176.300 -0.081 0.000 1.232 160 D CA -0.355 53.517 54.000 -0.213 0.000 1.059 160 D CB 0.730 41.406 40.800 -0.207 0.000 1.104 160 D HN 0.785 nan 8.370 nan 0.000 0.566 161 G N -1.792 106.858 108.800 -0.249 0.000 2.653 161 G HA2 -0.184 3.776 3.960 0.000 0.000 0.212 161 G HA3 -0.184 3.776 3.960 0.000 0.000 0.212 161 G C 0.763 175.468 174.900 -0.324 0.000 1.138 161 G CA 0.498 45.492 45.100 -0.177 0.000 0.782 161 G HN 0.594 nan 8.290 nan 0.000 0.535 162 H N -0.918 118.164 119.070 0.021 0.000 2.674 162 H HA 0.244 4.800 4.556 0.000 0.000 0.274 162 H C 1.900 177.233 175.328 0.010 0.000 1.121 162 H CA 0.263 56.315 56.048 0.006 0.000 1.132 162 H CB 0.724 30.476 29.762 -0.017 0.000 1.606 162 H HN 0.359 nan 8.280 nan 0.000 0.558 163 G N 1.560 110.424 108.800 0.106 0.000 2.143 163 G HA2 -0.248 3.712 3.960 0.000 0.000 0.249 163 G HA3 -0.248 3.712 3.960 0.000 0.000 0.249 163 G C 0.136 175.063 174.900 0.045 0.000 0.981 163 G CA -0.103 45.049 45.100 0.087 0.000 0.665 163 G HN 0.192 nan 8.290 nan 0.000 0.528 164 I N 1.583 122.186 120.570 0.055 0.000 2.416 164 I HA 0.298 4.468 4.170 0.000 0.000 0.288 164 I C 1.391 177.518 176.117 0.018 0.000 1.051 164 I CA -1.342 59.965 61.300 0.012 0.000 1.375 164 I CB 0.689 38.699 38.000 0.017 0.000 1.407 164 I HN 0.063 nan 8.210 nan 0.000 0.516 165 I N 6.813 127.361 120.570 -0.036 0.000 2.668 165 I HA -0.083 4.087 4.170 0.000 0.000 0.285 165 I C 1.360 177.491 176.117 0.023 0.000 1.168 165 I CA 0.225 61.515 61.300 -0.017 0.000 1.424 165 I CB 0.500 38.427 38.000 -0.122 0.000 1.377 165 I HN 0.572 nan 8.210 nan 0.000 0.560 166 Q N 6.087 125.938 119.800 0.085 0.000 2.442 166 Q HA 0.380 4.720 4.340 0.000 0.000 0.228 166 Q C -0.111 175.938 176.000 0.081 0.000 0.902 166 Q CA 0.711 56.573 55.803 0.098 0.000 0.933 166 Q CB 0.977 29.817 28.738 0.171 0.000 1.071 166 Q HN 0.569 nan 8.270 nan 0.000 0.562 167 L N 0.002 121.287 121.223 0.103 0.000 2.455 167 L HA 0.499 4.840 4.340 0.000 0.000 0.264 167 L C -1.450 175.545 176.870 0.207 0.000 0.968 167 L CA -0.771 54.138 54.840 0.114 0.000 0.827 167 L CB 2.363 44.457 42.059 0.059 0.000 1.317 167 L HN -0.114 nan 8.230 nan 0.000 0.407 168 F N 2.091 122.045 119.950 0.006 0.000 2.612 168 F HA 0.393 4.920 4.527 0.000 0.000 0.332 168 F C 0.429 176.258 175.800 0.048 0.000 1.167 168 F CA -0.619 57.394 58.000 0.020 0.000 0.970 168 F CB 1.731 40.743 39.000 0.020 0.000 1.234 168 F HN 0.500 nan 8.300 nan 0.000 0.453 169 S N 2.555 118.173 115.700 -0.138 0.000 2.589 169 S HA 0.116 4.587 4.470 0.000 0.000 0.265 169 S C 1.153 175.707 174.600 -0.076 0.000 1.342 169 S CA 0.094 58.250 58.200 -0.074 0.000 1.005 169 S CB 1.168 64.327 63.200 -0.067 0.000 0.909 169 S HN 0.682 nan 8.310 nan 0.000 0.555 170 T N 1.975 116.529 114.554 0.001 0.000 2.684 170 T HA -0.114 4.236 4.350 0.000 0.000 0.267 170 T C 2.153 176.852 174.700 -0.002 0.000 1.036 170 T CA 1.764 63.880 62.100 0.027 0.000 1.148 170 T CB -0.996 67.891 68.868 0.032 0.000 0.863 170 T HN 0.854 nan 8.240 nan 0.000 0.436 171 A N 1.200 124.004 122.820 -0.026 0.000 1.972 171 A HA 0.185 4.505 4.320 0.000 0.000 0.219 171 A C 2.586 180.133 177.584 -0.061 0.000 1.169 171 A CA 1.721 53.739 52.037 -0.030 0.000 0.635 171 A CB -0.902 18.091 19.000 -0.012 0.000 0.810 171 A HN 0.518 nan 8.150 nan 0.000 0.446 172 A N -0.136 122.583 122.820 -0.169 0.000 1.968 172 A HA -0.102 4.218 4.320 0.000 0.000 0.217 172 A C 1.865 179.408 177.584 -0.069 0.000 1.169 172 A CA 1.430 53.295 52.037 -0.286 0.000 0.638 172 A CB -0.397 17.969 19.000 -1.058 0.000 0.812 172 A HN 0.636 nan 8.150 nan 0.000 0.446 173 E N -0.318 119.900 120.200 0.031 0.000 2.106 173 E HA -0.158 4.192 4.350 0.000 0.000 0.192 173 E C 2.277 179.002 176.600 0.207 0.000 0.984 173 E CA 0.981 57.591 56.400 0.350 0.000 0.806 173 E CB -0.151 29.721 29.700 0.287 0.000 0.750 173 E HN 0.538 nan 8.360 nan 0.000 0.458 174 R N 0.244 120.790 120.500 0.077 0.000 2.075 174 R HA -0.099 4.241 4.340 0.000 0.000 0.232 174 R C 2.389 178.653 176.300 -0.059 0.000 1.126 174 R CA 0.773 56.876 56.100 0.006 0.000 0.963 174 R CB -0.259 30.026 30.300 -0.026 0.000 0.858 174 R HN 0.107 nan 8.270 nan 0.000 0.435 175 L N -0.261 120.900 121.223 -0.103 0.000 2.023 175 L HA -0.011 4.329 4.340 0.000 0.000 0.205 175 L C 1.628 178.279 176.870 -0.365 0.000 1.073 175 L CA 1.737 56.369 54.840 -0.347 0.000 0.745 175 L CB -0.276 41.488 42.059 -0.492 0.000 0.900 175 L HN -0.019 nan 8.230 nan 0.000 0.435 176 F N -0.120 119.913 119.950 0.138 0.000 2.512 176 F HA 0.301 4.828 4.527 0.000 0.000 0.296 176 F C 1.996 177.884 175.800 0.146 0.000 1.110 176 F CA 0.787 58.968 58.000 0.302 0.000 1.446 176 F CB -0.376 39.007 39.000 0.639 0.000 1.092 176 F HN 0.240 nan 8.300 nan 0.000 0.554 177 G N -1.054 107.881 108.800 0.225 0.000 2.175 177 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 177 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 177 G C -0.243 174.597 174.900 -0.099 0.000 0.982 177 G CA -0.343 44.739 45.100 -0.031 0.000 0.641 177 G HN 0.263 nan 8.290 nan 0.000 0.527 178 W N 1.585 123.033 121.300 0.246 0.000 2.551 178 W HA 0.678 5.338 4.660 0.000 0.000 0.330 178 W C 0.906 177.522 176.519 0.162 0.000 1.063 178 W CA -0.262 57.148 57.345 0.109 0.000 1.222 178 W CB 1.368 30.778 29.460 -0.083 0.000 1.349 178 W HN 0.452 nan 8.180 nan 0.000 0.536 179 S N 0.392 116.284 115.700 0.320 0.000 2.614 179 S HA 0.083 4.553 4.470 0.000 0.000 0.265 179 S C 1.109 175.826 174.600 0.194 0.000 1.303 179 S CA -0.199 58.149 58.200 0.246 0.000 1.000 179 S CB 1.480 64.773 63.200 0.155 0.000 0.935 179 S HN 0.720 nan 8.310 nan 0.000 0.551 180 E N 0.635 120.973 120.200 0.231 0.000 2.070 180 E HA -0.181 4.169 4.350 0.000 0.000 0.197 180 E C 1.746 178.366 176.600 0.032 0.000 1.004 180 E CA 1.466 57.978 56.400 0.186 0.000 0.805 180 E CB -0.303 29.515 29.700 0.196 0.000 0.744 180 E HN 0.768 nan 8.360 nan 0.000 0.451 181 L N 0.402 121.650 121.223 0.042 0.000 2.141 181 L HA -0.159 4.181 4.340 0.000 0.000 0.209 181 L C 2.418 179.272 176.870 -0.026 0.000 1.094 181 L CA 1.188 56.034 54.840 0.009 0.000 0.763 181 L CB -0.229 41.847 42.059 0.029 0.000 0.908 181 L HN 0.227 nan 8.230 nan 0.000 0.437 182 E N -0.260 119.938 120.200 -0.004 0.000 2.072 182 E HA -0.167 4.183 4.350 0.000 0.000 0.190 182 E C 2.265 178.739 176.600 -0.210 0.000 0.982 182 E CA 1.064 57.462 56.400 -0.003 0.000 0.803 182 E CB -0.069 29.754 29.700 0.204 0.000 0.755 182 E HN 0.484 nan 8.360 nan 0.000 0.453 183 A N 1.293 123.892 122.820 -0.369 0.000 1.872 183 A HA -0.030 4.290 4.320 0.000 0.000 0.214 183 A C 1.303 178.605 177.584 -0.471 0.000 1.187 183 A CA 0.319 51.922 52.037 -0.723 0.000 0.614 183 A CB -0.439 17.679 19.000 -1.470 0.000 0.826 183 A HN 0.093 nan 8.150 nan 0.000 0.442 184 I N 0.006 120.410 120.570 -0.277 0.000 2.752 184 I HA 0.219 4.389 4.170 0.000 0.000 0.289 184 I C 1.575 177.613 176.117 -0.132 0.000 1.197 184 I CA 1.321 62.535 61.300 -0.143 0.000 1.432 184 I CB 0.282 38.251 38.000 -0.052 0.000 1.359 184 I HN 0.566 nan 8.210 nan 0.000 0.571 185 G N 3.932 112.670 108.800 -0.104 0.000 2.195 185 G HA2 -0.189 3.771 3.960 0.000 0.000 0.246 185 G HA3 -0.189 3.771 3.960 0.000 0.000 0.246 185 G C 0.234 175.057 174.900 -0.129 0.000 0.984 185 G CA -0.458 44.588 45.100 -0.090 0.000 0.633 185 G HN 0.523 nan 8.290 nan 0.000 0.525 186 Q N 0.438 120.118 119.800 -0.201 0.000 2.214 186 Q HA 0.362 4.702 4.340 0.000 0.000 0.251 186 Q C 0.152 176.024 176.000 -0.213 0.000 0.936 186 Q CA -0.779 54.876 55.803 -0.247 0.000 0.894 186 Q CB 1.000 29.492 28.738 -0.410 0.000 1.252 186 Q HN 0.346 nan 8.270 nan 0.000 0.448 187 N N 0.495 119.084 118.700 -0.185 0.000 2.518 187 N HA -0.046 4.694 4.740 0.000 0.000 0.266 187 N C 0.841 176.232 175.510 -0.200 0.000 1.196 187 N CA 0.118 53.084 53.050 -0.141 0.000 0.947 187 N CB 1.236 39.661 38.487 -0.103 0.000 1.098 187 N HN 0.366 nan 8.380 nan 0.000 0.450 188 V N 3.607 123.419 119.914 -0.169 0.000 2.867 188 V HA -0.241 3.879 4.120 0.000 0.000 0.260 188 V C 1.841 177.749 176.094 -0.309 0.000 1.099 188 V CA 2.058 64.215 62.300 -0.238 0.000 1.122 188 V CB -0.805 30.903 31.823 -0.191 0.000 0.708 188 V HN 0.823 nan 8.190 nan 0.000 0.490 189 N N 1.716 120.262 118.700 -0.257 0.000 2.519 189 N HA -0.196 4.544 4.740 0.000 0.000 0.186 189 N C 1.496 176.908 175.510 -0.164 0.000 1.062 189 N CA 2.089 55.002 53.050 -0.228 0.000 0.910 189 N CB -1.112 37.302 38.487 -0.122 0.000 0.958 189 N HN 0.731 nan 8.380 nan 0.000 0.445 190 I N -3.169 117.285 120.570 -0.193 0.000 3.001 190 I HA 0.030 4.200 4.170 0.000 0.000 0.268 190 I C 1.154 177.251 176.117 -0.033 0.000 1.267 190 I CA 0.867 62.079 61.300 -0.147 0.000 1.472 190 I CB -0.196 37.599 38.000 -0.342 0.000 1.089 190 I HN 0.005 nan 8.210 nan 0.000 0.468 191 L N 1.908 123.069 121.223 -0.103 0.000 2.628 191 L HA 0.377 4.717 4.340 0.000 0.000 0.229 191 L C 0.450 177.380 176.870 0.100 0.000 1.137 191 L CA -0.074 54.763 54.840 -0.004 0.000 0.909 191 L CB -0.259 41.579 42.059 -0.368 0.000 1.137 191 L HN 0.446 nan 8.230 nan 0.000 0.470 192 M N -1.654 117.963 119.600 0.029 0.000 2.531 192 M HA 0.657 5.137 4.480 0.000 0.000 0.286 192 M C -3.012 173.304 176.300 0.028 0.000 1.232 192 M CA -1.871 53.439 55.300 0.016 0.000 0.877 192 M CB 2.450 35.025 32.600 -0.041 0.000 1.726 192 M HN -0.348 nan 8.290 nan 0.000 0.463 193 P HA 0.279 nan 4.420 nan 0.000 0.279 193 P C -0.975 176.336 177.300 0.018 0.000 1.276 193 P CA -0.129 62.990 63.100 0.030 0.000 0.801 193 P CB 0.586 32.304 31.700 0.029 0.000 1.127 194 E N 0.640 120.850 120.200 0.017 0.000 2.373 194 E HA 0.138 4.488 4.350 0.000 0.000 0.263 194 E C -1.382 175.229 176.600 0.017 0.000 1.073 194 E CA -1.381 55.025 56.400 0.010 0.000 0.894 194 E CB 0.030 29.734 29.700 0.007 0.000 1.008 194 E HN 0.365 nan 8.360 nan 0.000 0.420 195 P HA 0.033 nan 4.420 nan 0.000 0.235 195 P C 0.431 177.739 177.300 0.012 0.000 1.177 195 P CA 0.324 63.432 63.100 0.014 0.000 0.785 195 P CB 0.492 32.206 31.700 0.023 0.000 0.885 196 D N 0.534 120.964 120.400 0.051 0.000 2.133 196 D HA -0.183 4.457 4.640 0.000 0.000 0.195 196 D C 2.023 178.316 176.300 -0.012 0.000 0.997 196 D CA 1.021 55.074 54.000 0.088 0.000 0.840 196 D CB -0.291 40.606 40.800 0.162 0.000 0.947 196 D HN 0.181 nan 8.370 nan 0.000 0.452 197 R N 0.617 121.107 120.500 -0.016 0.000 2.112 197 R HA -0.146 4.194 4.340 0.000 0.000 0.242 197 R C 2.178 178.435 176.300 -0.071 0.000 1.137 197 R CA 1.990 58.064 56.100 -0.043 0.000 0.944 197 R CB -0.220 30.063 30.300 -0.029 0.000 0.857 197 R HN -0.024 nan 8.270 nan 0.000 0.435 198 S N -0.252 115.402 115.700 -0.077 0.000 2.428 198 S HA 0.004 4.474 4.470 0.000 0.000 0.230 198 S C 1.718 176.219 174.600 -0.165 0.000 1.014 198 S CA 0.919 59.062 58.200 -0.094 0.000 0.957 198 S CB -0.046 63.114 63.200 -0.066 0.000 0.784 198 S HN 0.387 nan 8.310 nan 0.000 0.499 199 R N -0.205 120.136 120.500 -0.265 0.000 2.246 199 R HA 0.137 4.477 4.340 0.000 0.000 0.199 199 R C 2.020 177.751 176.300 -0.950 0.000 0.984 199 R CA 0.221 56.009 56.100 -0.521 0.000 1.015 199 R CB -0.228 29.766 30.300 -0.510 0.000 0.930 199 R HN 0.456 nan 8.270 nan 0.000 0.475 200 H N 1.300 119.917 119.070 -0.755 0.000 2.357 200 H HA -0.177 4.379 4.556 0.000 0.000 0.296 200 H C 0.902 176.026 175.328 -0.339 0.000 1.108 200 H CA 1.895 57.593 56.048 -0.583 0.000 1.273 200 H CB 0.340 29.961 29.762 -0.235 0.000 1.367 200 H HN 0.140 nan 8.280 nan 0.000 0.498 201 D N -0.522 119.752 120.400 -0.210 0.000 2.144 201 D HA -0.135 4.505 4.640 0.000 0.000 0.199 201 D C 2.459 178.669 176.300 -0.149 0.000 0.984 201 D CA 1.481 55.404 54.000 -0.127 0.000 0.834 201 D CB -0.311 40.450 40.800 -0.065 0.000 0.955 201 D HN 0.456 nan 8.370 nan 0.000 0.465 202 S N -0.399 115.179 115.700 -0.203 0.000 2.402 202 S HA -0.185 4.285 4.470 0.000 0.000 0.229 202 S C 1.996 176.588 174.600 -0.014 0.000 1.021 202 S CA 0.604 58.738 58.200 -0.111 0.000 0.974 202 S CB -0.544 62.590 63.200 -0.109 0.000 0.800 202 S HN 0.159 nan 8.310 nan 0.000 0.484 203 Y N 1.808 121.981 120.300 -0.212 0.000 2.200 203 Y HA 0.159 4.709 4.550 0.000 0.000 0.290 203 Y C 2.331 178.085 175.900 -0.244 0.000 1.137 203 Y CA -0.119 57.818 58.100 -0.271 0.000 1.163 203 Y CB -0.971 37.225 38.460 -0.439 0.000 0.988 203 Y HN 0.299 nan 8.280 nan 0.000 0.518 204 I N -1.200 119.288 120.570 -0.136 0.000 2.233 204 I HA -0.260 3.911 4.170 0.000 0.000 0.243 204 I C 2.656 178.762 176.117 -0.019 0.000 1.093 204 I CA 1.534 62.744 61.300 -0.150 0.000 1.380 204 I CB -0.554 37.331 38.000 -0.192 0.000 1.067 204 I HN 0.105 nan 8.210 nan 0.000 0.413 205 S N 0.935 116.625 115.700 -0.017 0.000 2.368 205 S HA -0.197 4.273 4.470 0.000 0.000 0.225 205 S C 2.234 176.850 174.600 0.027 0.000 1.030 205 S CA 1.486 59.691 58.200 0.008 0.000 0.999 205 S CB -0.244 62.958 63.200 0.002 0.000 0.844 205 S HN 0.452 nan 8.310 nan 0.000 0.459 206 A N -0.196 122.649 122.820 0.042 0.000 1.933 206 A HA -0.060 4.260 4.320 0.000 0.000 0.218 206 A C 2.040 179.677 177.584 0.089 0.000 1.175 206 A CA 1.667 53.739 52.037 0.059 0.000 0.628 206 A CB -1.062 17.979 19.000 0.068 0.000 0.814 206 A HN 0.778 nan 8.150 nan 0.000 0.444 207 Y N 0.346 120.643 120.300 -0.005 0.000 2.263 207 Y HA -0.078 4.472 4.550 0.000 0.000 0.292 207 Y C 2.451 178.370 175.900 0.032 0.000 1.130 207 Y CA 1.573 59.680 58.100 0.011 0.000 1.179 207 Y CB -0.163 38.276 38.460 -0.035 0.000 0.998 207 Y HN 0.237 nan 8.280 nan 0.000 0.532 208 R N -0.958 119.541 120.500 -0.002 0.000 2.092 208 R HA -0.104 4.236 4.340 0.000 0.000 0.231 208 R C 2.016 178.256 176.300 -0.100 0.000 1.119 208 R CA 1.790 57.860 56.100 -0.050 0.000 0.970 208 R CB -0.572 29.741 30.300 0.023 0.000 0.864 208 R HN 0.299 nan 8.270 nan 0.000 0.440 209 T N 0.031 114.545 114.554 -0.067 0.000 2.698 209 T HA -0.116 4.234 4.350 0.000 0.000 0.260 209 T C 2.070 176.720 174.700 -0.082 0.000 1.044 209 T CA 1.936 64.003 62.100 -0.055 0.000 1.149 209 T CB -0.305 68.550 68.868 -0.022 0.000 0.864 209 T HN 0.466 nan 8.240 nan 0.000 0.419 210 T N -0.513 113.990 114.554 -0.085 0.000 3.035 210 T HA 0.087 4.437 4.350 0.000 0.000 0.259 210 T C 1.294 175.898 174.700 -0.159 0.000 1.078 210 T CA 0.927 62.977 62.100 -0.082 0.000 1.132 210 T CB -0.347 68.512 68.868 -0.015 0.000 0.900 210 T HN 0.223 nan 8.240 nan 0.000 0.480 211 S N 0.968 116.452 115.700 -0.359 0.000 3.490 211 S HA -0.114 4.356 4.470 0.000 0.000 0.301 211 S C -0.746 173.718 174.600 -0.227 0.000 1.233 211 S CA 0.780 58.644 58.200 -0.559 0.000 0.914 211 S CB -1.763 61.256 63.200 -0.302 0.000 1.047 211 S HN 0.730 nan 8.310 nan 0.000 0.602 212 D N 2.480 122.850 120.400 -0.051 0.000 2.396 212 D HA 0.400 5.040 4.640 0.000 0.000 0.225 212 D C -1.853 174.559 176.300 0.187 0.000 1.121 212 D CA -1.378 52.654 54.000 0.054 0.000 0.853 212 D CB 0.979 41.785 40.800 0.010 0.000 1.043 212 D HN 0.189 nan 8.370 nan 0.000 0.500 213 P HA 0.245 nan 4.420 nan 0.000 0.278 213 P C -0.239 176.886 177.300 -0.292 0.000 1.238 213 P CA -0.212 62.908 63.100 0.034 0.000 0.794 213 P CB 1.511 33.241 31.700 0.050 0.000 0.955 214 H N 0.686 119.712 119.070 -0.074 0.000 2.926 214 H HA 0.339 4.895 4.556 0.000 0.000 0.249 214 H C 1.389 176.651 175.328 -0.110 0.000 0.963 214 H CA 0.486 56.476 56.048 -0.097 0.000 1.158 214 H CB 0.444 30.118 29.762 -0.146 0.000 1.445 214 H HN 0.224 nan 8.280 nan 0.000 0.452 215 I N -0.163 120.388 120.570 -0.031 0.000 4.197 215 I HA 0.119 4.289 4.170 0.000 0.000 0.307 215 I C 0.107 176.187 176.117 -0.062 0.000 1.236 215 I CA 0.007 61.270 61.300 -0.061 0.000 1.321 215 I CB 0.977 38.925 38.000 -0.085 0.000 1.309 215 I HN -0.021 nan 8.210 nan 0.000 0.450 216 I N 2.973 123.475 120.570 -0.113 0.000 2.828 216 I HA -0.083 4.087 4.170 0.000 0.000 0.292 216 I C 1.411 177.518 176.117 -0.017 0.000 1.206 216 I CA 1.190 62.440 61.300 -0.084 0.000 1.420 216 I CB 0.067 37.941 38.000 -0.210 0.000 1.368 216 I HN 0.538 nan 8.210 nan 0.000 0.556 217 G N 5.257 114.073 108.800 0.026 0.000 2.166 217 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 217 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 217 G C 0.519 175.437 174.900 0.030 0.000 0.986 217 G CA 0.825 45.947 45.100 0.038 0.000 0.683 217 G HN 0.673 nan 8.290 nan 0.000 0.527 218 I N -0.765 119.820 120.570 0.024 0.000 4.046 218 I HA 0.525 4.695 4.170 0.000 0.000 0.285 218 I C 1.462 177.611 176.117 0.052 0.000 1.183 218 I CA 0.856 62.171 61.300 0.025 0.000 1.337 218 I CB 0.541 38.541 38.000 -0.001 0.000 1.478 218 I HN 1.075 nan 8.210 nan 0.000 0.452 219 G N 1.907 110.722 108.800 0.025 0.000 2.712 219 G HA2 -0.076 3.884 3.960 0.000 0.000 0.686 219 G HA3 -0.076 3.884 3.960 0.000 0.000 0.686 219 G C -0.599 174.244 174.900 -0.095 0.000 1.321 219 G CA -0.498 44.593 45.100 -0.016 0.000 0.813 219 G HN 0.452 nan 8.290 nan 0.000 0.599 220 R N -0.209 120.095 120.500 -0.326 0.000 2.644 220 R HA 0.520 4.861 4.340 0.000 0.000 0.257 220 R C -0.824 175.328 176.300 -0.247 0.000 1.082 220 R CA -0.945 55.042 56.100 -0.189 0.000 0.927 220 R CB 0.953 31.182 30.300 -0.118 0.000 1.258 220 R HN 0.713 nan 8.270 nan 0.000 0.459 221 I N 5.285 125.812 120.570 -0.071 0.000 2.325 221 I HA 0.379 4.549 4.170 0.000 0.000 0.291 221 I C 0.157 176.251 176.117 -0.038 0.000 1.019 221 I CA -0.506 60.783 61.300 -0.018 0.000 1.302 221 I CB 1.273 39.305 38.000 0.053 0.000 1.401 221 I HN 0.435 nan 8.210 nan 0.000 0.485 222 V N 1.816 121.700 119.914 -0.051 0.000 3.167 222 V HA 0.616 4.736 4.120 0.000 0.000 0.310 222 V C -0.228 175.807 176.094 -0.099 0.000 1.207 222 V CA -0.659 61.606 62.300 -0.059 0.000 1.059 222 V CB 1.894 33.685 31.823 -0.052 0.000 1.079 222 V HN 0.574 nan 8.190 nan 0.000 0.446 223 T N 1.708 116.199 114.554 -0.106 0.000 2.744 223 T HA 0.712 5.062 4.350 0.000 0.000 0.291 223 T C 0.287 174.838 174.700 -0.248 0.000 0.957 223 T CA 0.387 62.382 62.100 -0.175 0.000 1.002 223 T CB 0.838 69.653 68.868 -0.088 0.000 0.919 223 T HN 1.298 nan 8.240 nan 0.000 0.468 224 G N 1.877 110.330 108.800 -0.577 0.000 2.509 224 G HA2 0.676 4.636 3.960 0.000 0.000 0.328 224 G HA3 0.676 4.636 3.960 0.000 0.000 0.328 224 G C -1.119 173.589 174.900 -0.319 0.000 1.194 224 G CA -0.699 44.088 45.100 -0.521 0.000 0.967 224 G HN 0.627 nan 8.290 nan 0.000 0.488 225 K N 0.137 120.647 120.400 0.183 0.000 2.443 225 K HA 0.397 4.717 4.320 0.000 0.000 0.252 225 K C -0.230 176.718 176.600 0.580 0.000 0.933 225 K CA -0.679 55.809 56.287 0.334 0.000 0.792 225 K CB 1.852 34.480 32.500 0.212 0.000 1.185 225 K HN 0.522 nan 8.250 nan 0.000 0.425 226 R N 1.842 122.618 120.500 0.459 0.000 2.543 226 R HA 0.233 4.573 4.340 0.000 0.000 0.268 226 R C 1.296 177.705 176.300 0.182 0.000 1.067 226 R CA -0.482 55.819 56.100 0.336 0.000 1.142 226 R CB 0.791 31.167 30.300 0.126 0.000 1.110 226 R HN 0.636 nan 8.270 nan 0.000 0.549 227 R N 1.273 121.722 120.500 -0.085 0.000 2.127 227 R HA -0.166 4.174 4.340 0.000 0.000 0.238 227 R C 0.857 177.019 176.300 -0.230 0.000 1.134 227 R CA 2.280 58.111 56.100 -0.448 0.000 0.975 227 R CB -0.196 29.316 30.300 -1.312 0.000 0.865 227 R HN 0.720 nan 8.270 nan 0.000 0.447 228 D N -1.227 119.083 120.400 -0.150 0.000 2.378 228 D HA 0.005 4.645 4.640 0.000 0.000 0.227 228 D C 1.093 177.384 176.300 -0.015 0.000 1.012 228 D CA 1.005 54.954 54.000 -0.085 0.000 0.905 228 D CB 0.029 40.784 40.800 -0.075 0.000 0.895 228 D HN 0.446 nan 8.370 nan 0.000 0.532 229 G N -0.246 108.572 108.800 0.030 0.000 2.176 229 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 229 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 229 G C 0.463 175.412 174.900 0.082 0.000 0.979 229 G CA 0.507 45.647 45.100 0.068 0.000 0.641 229 G HN 0.792 nan 8.290 nan 0.000 0.530 230 T N 0.138 114.743 114.554 0.085 0.000 2.910 230 T HA 0.609 4.959 4.350 0.000 0.000 0.293 230 T C 0.518 175.326 174.700 0.180 0.000 1.015 230 T CA 0.565 62.725 62.100 0.101 0.000 1.094 230 T CB 1.826 70.737 68.868 0.072 0.000 0.968 230 T HN 1.156 nan 8.240 nan 0.000 0.521 231 T N -0.137 114.516 114.554 0.166 0.000 2.945 231 T HA 0.769 5.119 4.350 0.000 0.000 0.286 231 T C -0.650 174.212 174.700 0.269 0.000 1.025 231 T CA -1.010 61.197 62.100 0.179 0.000 1.039 231 T CB 1.025 69.933 68.868 0.068 0.000 1.068 231 T HN 0.882 nan 8.240 nan 0.000 0.497 232 F N -1.548 118.420 119.950 0.029 0.000 2.654 232 F HA 0.771 5.298 4.527 0.000 0.000 0.308 232 F C -3.276 172.541 175.800 0.027 0.000 1.108 232 F CA -2.915 55.093 58.000 0.013 0.000 0.957 232 F CB 0.762 39.748 39.000 -0.022 0.000 1.309 232 F HN 0.410 nan 8.300 nan 0.000 0.446 233 P HA 0.456 nan 4.420 nan 0.000 0.280 233 P C -1.240 176.133 177.300 0.123 0.000 1.244 233 P CA -0.210 62.912 63.100 0.036 0.000 0.784 233 P CB 1.601 33.351 31.700 0.083 0.000 0.913 234 M N 0.492 120.111 119.600 0.032 0.000 2.470 234 M HA 0.442 4.922 4.480 0.000 0.000 0.285 234 M C -0.923 175.441 176.300 0.107 0.000 1.213 234 M CA -0.893 54.485 55.300 0.130 0.000 0.901 234 M CB 2.618 35.299 32.600 0.134 0.000 1.718 234 M HN 0.251 nan 8.290 nan 0.000 0.469 235 H N 2.319 121.434 119.070 0.076 0.000 2.502 235 H HA 0.679 5.235 4.556 0.000 0.000 0.327 235 H C -2.141 173.241 175.328 0.090 0.000 1.099 235 H CA -0.498 55.583 56.048 0.056 0.000 1.323 235 H CB 1.760 31.544 29.762 0.035 0.000 1.450 235 H HN 0.770 nan 8.280 nan 0.000 0.502 236 L N 4.247 125.205 121.223 -0.442 0.000 2.356 236 L HA 0.337 4.677 4.340 0.000 0.000 0.277 236 L C -1.068 175.679 176.870 -0.204 0.000 0.996 236 L CA -0.279 54.459 54.840 -0.170 0.000 0.822 236 L CB 1.782 43.789 42.059 -0.086 0.000 1.256 236 L HN 0.564 nan 8.230 nan 0.000 0.413 237 S N 5.474 121.227 115.700 0.088 0.000 2.500 237 S HA 0.794 5.264 4.470 0.000 0.000 0.301 237 S C -0.533 174.190 174.600 0.204 0.000 1.092 237 S CA -0.607 57.696 58.200 0.173 0.000 1.030 237 S CB 1.478 64.852 63.200 0.289 0.000 1.031 237 S HN 0.493 nan 8.310 nan 0.000 0.483 238 I N 1.811 122.468 120.570 0.145 0.000 2.436 238 I HA 0.604 4.774 4.170 0.000 0.000 0.289 238 I C 0.490 176.718 176.117 0.184 0.000 1.010 238 I CA -0.578 60.804 61.300 0.137 0.000 1.098 238 I CB 2.053 40.074 38.000 0.036 0.000 1.266 238 I HN 0.834 nan 8.210 nan 0.000 0.434 239 G N 3.868 112.807 108.800 0.233 0.000 2.400 239 G HA2 0.519 4.479 3.960 0.000 0.000 0.333 239 G HA3 0.519 4.479 3.960 0.000 0.000 0.333 239 G C -1.235 173.789 174.900 0.206 0.000 1.143 239 G CA -0.343 44.893 45.100 0.226 0.000 0.914 239 G HN 0.624 nan 8.290 nan 0.000 0.480 240 E N 1.431 121.720 120.200 0.149 0.000 2.158 240 E HA 0.582 4.932 4.350 0.000 0.000 0.271 240 E C -0.420 176.163 176.600 -0.029 0.000 0.911 240 E CA -0.460 55.962 56.400 0.037 0.000 0.767 240 E CB 1.129 30.908 29.700 0.132 0.000 1.120 240 E HN 0.399 nan 8.360 nan 0.000 0.405 241 M N 2.081 121.607 119.600 -0.123 0.000 2.691 241 M HA 0.391 4.871 4.480 0.000 0.000 0.293 241 M C -1.063 175.208 176.300 -0.047 0.000 1.259 241 M CA -0.991 54.281 55.300 -0.047 0.000 0.827 241 M CB 2.504 35.100 32.600 -0.008 0.000 1.753 241 M HN 0.324 nan 8.290 nan 0.000 0.465 242 Q N 0.866 120.670 119.800 0.007 0.000 2.347 242 Q HA 0.623 4.963 4.340 0.000 0.000 0.271 242 Q C -1.579 174.457 176.000 0.060 0.000 1.064 242 Q CA -0.448 55.383 55.803 0.048 0.000 0.800 242 Q CB 2.488 31.235 28.738 0.015 0.000 1.304 242 Q HN 0.692 nan 8.270 nan 0.000 0.438 243 S N -0.109 115.674 115.700 0.138 0.000 2.649 243 S HA 0.542 5.013 4.470 0.000 0.000 0.274 243 S C 0.018 174.693 174.600 0.125 0.000 1.176 243 S CA 0.325 58.548 58.200 0.038 0.000 0.988 243 S CB 0.845 63.919 63.200 -0.209 0.000 1.071 243 S HN 0.914 nan 8.310 nan 0.000 0.478 244 G N 2.835 111.670 108.800 0.059 0.000 2.338 244 G HA2 0.034 3.994 3.960 0.000 0.000 0.296 244 G HA3 0.034 3.994 3.960 0.000 0.000 0.296 244 G C 1.316 176.259 174.900 0.073 0.000 1.040 244 G CA 0.926 46.064 45.100 0.062 0.000 1.004 244 G HN 2.199 nan 8.290 nan 0.000 0.509 245 G N -1.642 107.191 108.800 0.055 0.000 2.184 245 G HA2 -0.241 3.720 3.960 0.000 0.000 0.264 245 G HA3 -0.241 3.720 3.960 0.000 0.000 0.264 245 G C 0.157 175.076 174.900 0.031 0.000 0.975 245 G CA 1.164 46.286 45.100 0.038 0.000 0.642 245 G HN 1.064 nan 8.290 nan 0.000 0.536 246 E N 0.731 120.967 120.200 0.060 0.000 2.256 246 E HA 0.497 4.847 4.350 0.000 0.000 0.267 246 E C -2.586 173.977 176.600 -0.061 0.000 0.892 246 E CA -2.038 54.349 56.400 -0.021 0.000 0.775 246 E CB 2.389 32.047 29.700 -0.070 0.000 1.207 246 E HN 0.186 nan 8.360 nan 0.000 0.420 247 P HA 0.237 nan 4.420 nan 0.000 0.275 247 P C -1.059 175.904 177.300 -0.562 0.000 1.227 247 P CA -0.038 62.874 63.100 -0.314 0.000 0.781 247 P CB 0.474 31.987 31.700 -0.312 0.000 0.906 248 Y N 0.941 120.959 120.300 -0.470 0.000 2.545 248 Y HA 0.552 5.102 4.550 0.000 0.000 0.348 248 Y C -0.163 175.386 175.900 -0.585 0.000 1.002 248 Y CA -0.489 57.412 58.100 -0.331 0.000 1.039 248 Y CB 1.915 40.287 38.460 -0.146 0.000 1.271 248 Y HN 0.196 nan 8.280 nan 0.000 0.467 249 F N 0.188 120.220 119.950 0.136 0.000 2.540 249 F HA 0.582 5.109 4.527 0.000 0.000 0.317 249 F C -0.175 175.640 175.800 0.025 0.000 1.104 249 F CA -0.869 57.169 58.000 0.062 0.000 0.913 249 F CB 2.276 41.286 39.000 0.018 0.000 1.170 249 F HN 0.219 nan 8.300 nan 0.000 0.450 250 T N 1.612 116.250 114.554 0.140 0.000 2.824 250 T HA 0.652 5.002 4.350 0.000 0.000 0.280 250 T C -0.010 174.593 174.700 -0.162 0.000 0.995 250 T CA -0.799 61.252 62.100 -0.082 0.000 1.009 250 T CB 1.493 70.272 68.868 -0.149 0.000 0.955 250 T HN 0.838 nan 8.240 nan 0.000 0.452 251 G N 1.910 110.527 108.800 -0.305 0.000 2.557 251 G HA2 0.636 4.596 3.960 0.000 0.000 0.310 251 G HA3 0.636 4.596 3.960 0.000 0.000 0.310 251 G C -1.180 173.497 174.900 -0.373 0.000 1.328 251 G CA -0.534 44.446 45.100 -0.200 0.000 0.945 251 G HN 0.561 nan 8.290 nan 0.000 0.494 252 F N 1.999 122.007 119.950 0.097 0.000 2.411 252 F HA 0.481 5.008 4.527 0.000 0.000 0.352 252 F C 0.163 176.043 175.800 0.133 0.000 1.123 252 F CA -0.829 57.233 58.000 0.103 0.000 1.044 252 F CB 2.405 41.462 39.000 0.095 0.000 1.135 252 F HN 0.162 nan 8.300 nan 0.000 0.461 253 V N 4.672 124.756 119.914 0.284 0.000 2.409 253 V HA 0.490 4.610 4.120 0.000 0.000 0.291 253 V C -0.158 176.077 176.094 0.235 0.000 1.020 253 V CA -0.883 61.577 62.300 0.266 0.000 0.848 253 V CB 1.705 33.723 31.823 0.325 0.000 0.990 253 V HN 0.626 nan 8.190 nan 0.000 0.430 254 R N 2.572 123.216 120.500 0.239 0.000 2.310 254 R HA 0.306 4.646 4.340 0.000 0.000 0.324 254 R C -0.948 175.474 176.300 0.203 0.000 0.955 254 R CA -0.688 55.528 56.100 0.192 0.000 0.830 254 R CB 1.365 31.767 30.300 0.169 0.000 1.154 254 R HN 0.825 nan 8.270 nan 0.000 0.458 255 D N 4.155 124.651 120.400 0.159 0.000 2.358 255 D HA 0.009 4.649 4.640 0.000 0.000 0.258 255 D C 0.400 176.819 176.300 0.199 0.000 1.223 255 D CA 0.123 54.224 54.000 0.168 0.000 0.886 255 D CB 0.758 41.548 40.800 -0.017 0.000 1.120 255 D HN 0.492 nan 8.370 nan 0.000 0.482 256 L N 3.418 124.788 121.223 0.245 0.000 2.872 256 L HA 0.122 4.462 4.340 0.000 0.000 0.245 256 L C 1.808 178.818 176.870 0.233 0.000 1.211 256 L CA -0.223 54.783 54.840 0.277 0.000 1.013 256 L CB 0.062 42.224 42.059 0.171 0.000 1.326 256 L HN 0.374 nan 8.230 nan 0.000 0.525 257 T N -0.464 114.193 114.554 0.172 0.000 2.652 257 T HA -0.252 4.098 4.350 0.000 0.000 0.267 257 T C 1.690 176.429 174.700 0.064 0.000 1.039 257 T CA 1.768 63.934 62.100 0.111 0.000 1.153 257 T CB 0.046 68.944 68.868 0.050 0.000 0.863 257 T HN 0.387 nan 8.240 nan 0.000 0.428 258 E N 0.202 120.409 120.200 0.011 0.000 2.070 258 E HA -0.237 4.113 4.350 0.000 0.000 0.197 258 E C 2.225 178.778 176.600 -0.078 0.000 1.004 258 E CA 1.335 57.690 56.400 -0.075 0.000 0.805 258 E CB -0.068 29.530 29.700 -0.169 0.000 0.744 258 E HN 0.615 nan 8.360 nan 0.000 0.451 259 H N -0.100 118.982 119.070 0.020 0.000 2.319 259 H HA -0.165 4.391 4.556 0.000 0.000 0.299 259 H C 2.254 177.596 175.328 0.024 0.000 1.092 259 H CA 1.768 57.828 56.048 0.021 0.000 1.302 259 H CB -0.286 29.491 29.762 0.026 0.000 1.373 259 H HN 0.358 nan 8.280 nan 0.000 0.497 260 Q N 0.885 120.784 119.800 0.165 0.000 2.096 260 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 260 Q C 2.171 178.210 176.000 0.064 0.000 0.982 260 Q CA 1.422 57.286 55.803 0.102 0.000 0.850 260 Q CB 0.133 28.928 28.738 0.094 0.000 0.901 260 Q HN 0.538 nan 8.270 nan 0.000 0.422 261 Q N -0.863 118.965 119.800 0.048 0.000 2.119 261 Q HA -0.106 4.234 4.340 0.000 0.000 0.201 261 Q C 2.053 178.062 176.000 0.015 0.000 0.972 261 Q CA 1.749 57.567 55.803 0.025 0.000 0.847 261 Q CB 0.132 28.878 28.738 0.013 0.000 0.903 261 Q HN 0.374 nan 8.270 nan 0.000 0.433 262 T N 0.884 115.444 114.554 0.009 0.000 2.708 262 T HA -0.235 4.115 4.350 0.000 0.000 0.266 262 T C 1.741 176.452 174.700 0.019 0.000 1.037 262 T CA 1.505 63.607 62.100 0.003 0.000 1.146 262 T CB -0.198 68.663 68.868 -0.012 0.000 0.865 262 T HN 0.348 nan 8.240 nan 0.000 0.435 263 Q N 0.615 120.436 119.800 0.036 0.000 2.050 263 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 263 Q C 2.464 178.481 176.000 0.028 0.000 0.980 263 Q CA 1.577 57.403 55.803 0.037 0.000 0.840 263 Q CB -0.299 28.470 28.738 0.052 0.000 0.898 263 Q HN 0.530 nan 8.270 nan 0.000 0.424 264 A N 0.703 123.540 122.820 0.028 0.000 1.930 264 A HA -0.180 4.140 4.320 0.000 0.000 0.217 264 A C 2.075 179.668 177.584 0.016 0.000 1.175 264 A CA 1.516 53.566 52.037 0.022 0.000 0.627 264 A CB -0.488 18.526 19.000 0.024 0.000 0.815 264 A HN 0.327 nan 8.150 nan 0.000 0.443 265 R N 0.017 120.525 120.500 0.014 0.000 2.075 265 R HA 0.062 4.402 4.340 0.000 0.000 0.232 265 R C 1.857 178.162 176.300 0.008 0.000 1.126 265 R CA 1.414 57.520 56.100 0.009 0.000 0.963 265 R CB -0.747 29.556 30.300 0.005 0.000 0.858 265 R HN 0.501 nan 8.270 nan 0.000 0.435 266 L N 0.174 121.403 121.223 0.010 0.000 2.093 266 L HA -0.150 4.190 4.340 0.000 0.000 0.208 266 L C 2.695 179.570 176.870 0.010 0.000 1.085 266 L CA 1.718 56.563 54.840 0.009 0.000 0.755 266 L CB -0.480 41.586 42.059 0.012 0.000 0.904 266 L HN 0.414 nan 8.230 nan 0.000 0.435 267 Q N 0.655 120.462 119.800 0.012 0.000 2.079 267 Q HA -0.258 4.082 4.340 0.000 0.000 0.200 267 Q C 2.034 178.039 176.000 0.009 0.000 0.974 267 Q CA 1.907 57.716 55.803 0.011 0.000 0.840 267 Q CB 0.040 28.786 28.738 0.014 0.000 0.898 267 Q HN 0.632 nan 8.270 nan 0.000 0.430 268 E N -0.001 120.205 120.200 0.009 0.000 2.268 268 E HA -0.140 4.210 4.350 0.000 0.000 0.195 268 E C 0.781 177.384 176.600 0.006 0.000 0.995 268 E CA 0.649 57.053 56.400 0.008 0.000 0.836 268 E CB -0.106 29.599 29.700 0.008 0.000 0.763 268 E HN 0.395 nan 8.360 nan 0.000 0.491 269 L N 1.802 123.029 121.223 0.006 0.000 3.001 269 L HA 0.239 4.579 4.340 0.000 0.000 0.234 269 L C 0.137 177.010 176.870 0.004 0.000 1.321 269 L CA -0.251 54.591 54.840 0.004 0.000 1.138 269 L CB -0.628 41.432 42.059 0.003 0.000 1.503 269 L HN 0.313 nan 8.230 nan 0.000 0.487 270 Q N 0.000 119.803 119.800 0.005 0.000 2.315 270 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 270 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 270 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 270 Q HN 0.000 nan 8.270 nan 0.000 0.481