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 1dp9_1_A DATA FIRST_RESID 154 DATA SEQUENCE DAMIVIDGHG IIQLFSTAAE RLFGWSELEA IGQNVNILMP EPDRSRHDSY DATA SEQUENCE ISRYRTTSDP HIIGIGRIVT GKRRDGTTFP MHLSIGEMQS GGEPYFTGFV DATA SEQUENCE RDLTEHQQTQ ARLQEL 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 0.000 176.375 176.300 0.125 0.000 2.045 154 D CA 0.000 54.070 54.000 0.117 0.000 0.868 154 D CB 0.000 40.888 40.800 0.146 0.000 0.688 155 A N 0.284 123.167 122.820 0.105 0.000 2.440 155 A HA 0.560 4.880 4.320 0.000 0.000 0.251 155 A C 0.001 177.620 177.584 0.058 0.000 1.089 155 A CA 0.243 52.314 52.037 0.056 0.000 0.779 155 A CB -0.459 18.585 19.000 0.073 0.000 1.022 155 A HN 0.504 nan 8.150 nan 0.000 0.492 156 M N 2.165 121.736 119.600 -0.048 0.000 2.386 156 M HA 0.837 5.317 4.480 0.000 0.000 0.293 156 M C -1.709 174.488 176.300 -0.171 0.000 1.120 156 M CA -0.190 55.010 55.300 -0.167 0.000 0.909 156 M CB 1.645 34.123 32.600 -0.204 0.000 1.661 156 M HN 0.369 nan 8.290 nan 0.000 0.452 157 I N 3.212 123.679 120.570 -0.171 0.000 2.582 157 I HA 0.712 4.882 4.170 0.000 0.000 0.292 157 I C -1.192 174.893 176.117 -0.054 0.000 1.066 157 I CA -1.086 60.190 61.300 -0.040 0.000 1.053 157 I CB 2.574 40.581 38.000 0.011 0.000 1.241 157 I HN 0.582 nan 8.210 nan 0.000 0.421 158 V N 6.306 126.239 119.914 0.031 0.000 2.483 158 V HA 0.520 4.640 4.120 0.000 0.000 0.297 158 V C -0.220 175.960 176.094 0.143 0.000 1.027 158 V CA -0.527 61.816 62.300 0.073 0.000 0.855 158 V CB 1.756 33.617 31.823 0.064 0.000 0.995 158 V HN 0.594 nan 8.190 nan 0.000 0.424 159 I N 1.307 121.984 120.570 0.177 0.000 2.797 159 I HA 0.830 5.000 4.170 0.000 0.000 0.307 159 I C -0.205 175.986 176.117 0.123 0.000 1.033 159 I CA -0.732 60.659 61.300 0.152 0.000 1.071 159 I CB 2.157 40.230 38.000 0.122 0.000 1.255 159 I HN 0.619 nan 8.210 nan 0.000 0.445 160 D N 2.926 123.288 120.400 -0.063 0.000 2.478 160 D HA 0.221 4.861 4.640 0.000 0.000 0.274 160 D C 1.200 177.390 176.300 -0.182 0.000 1.234 160 D CA -0.418 53.302 54.000 -0.466 0.000 1.069 160 D CB 0.463 40.971 40.800 -0.486 0.000 1.113 160 D HN 0.763 nan 8.370 nan 0.000 0.571 161 G N -2.013 106.595 108.800 -0.320 0.000 2.882 161 G HA2 -0.139 3.821 3.960 0.000 0.000 0.206 161 G HA3 -0.139 3.821 3.960 0.000 0.000 0.206 161 G C 0.546 175.376 174.900 -0.117 0.000 1.155 161 G CA 0.367 45.390 45.100 -0.128 0.000 0.800 161 G HN 0.473 nan 8.290 nan 0.000 0.524 162 H N -0.807 118.257 119.070 -0.010 0.000 2.755 162 H HA 0.244 4.800 4.556 0.000 0.000 0.273 162 H C 1.942 177.267 175.328 -0.005 0.000 1.055 162 H CA -0.205 55.833 56.048 -0.016 0.000 1.191 162 H CB 0.680 30.422 29.762 -0.033 0.000 1.536 162 H HN 0.329 nan 8.280 nan 0.000 0.529 163 G N 1.177 110.041 108.800 0.106 0.000 2.132 163 G HA2 -0.227 3.733 3.960 0.000 0.000 0.234 163 G HA3 -0.227 3.733 3.960 0.000 0.000 0.234 163 G C 0.020 174.939 174.900 0.030 0.000 0.989 163 G CA -0.069 45.079 45.100 0.080 0.000 0.676 163 G HN 0.185 nan 8.290 nan 0.000 0.522 164 I N 1.281 121.870 120.570 0.031 0.000 2.365 164 I HA 0.361 4.532 4.170 0.000 0.000 0.291 164 I C 1.280 177.396 176.117 -0.002 0.000 1.004 164 I CA -1.069 60.229 61.300 -0.003 0.000 1.311 164 I CB 1.038 39.046 38.000 0.014 0.000 1.401 164 I HN 0.025 nan 8.210 nan 0.000 0.491 165 I N 6.343 126.889 120.570 -0.040 0.000 2.618 165 I HA -0.051 4.120 4.170 0.000 0.000 0.284 165 I C 1.300 177.433 176.117 0.026 0.000 1.146 165 I CA 0.222 61.515 61.300 -0.013 0.000 1.425 165 I CB 0.591 38.538 38.000 -0.090 0.000 1.383 165 I HN 0.558 nan 8.210 nan 0.000 0.562 166 Q N 5.840 125.691 119.800 0.085 0.000 2.391 166 Q HA 0.409 4.749 4.340 0.000 0.000 0.243 166 Q C -0.340 175.714 176.000 0.089 0.000 0.874 166 Q CA 0.590 56.455 55.803 0.104 0.000 0.950 166 Q CB 1.145 29.998 28.738 0.192 0.000 1.103 166 Q HN 0.553 nan 8.270 nan 0.000 0.544 167 L N 0.232 121.519 121.223 0.108 0.000 2.493 167 L HA 0.448 4.788 4.340 0.000 0.000 0.265 167 L C -1.495 175.491 176.870 0.193 0.000 0.954 167 L CA -0.662 54.247 54.840 0.115 0.000 0.844 167 L CB 2.280 44.377 42.059 0.063 0.000 1.302 167 L HN -0.126 nan 8.230 nan 0.000 0.405 168 F N 2.654 122.614 119.950 0.017 0.000 2.496 168 F HA 0.451 4.978 4.527 0.000 0.000 0.341 168 F C 0.603 176.438 175.800 0.057 0.000 1.134 168 F CA -0.689 57.331 58.000 0.033 0.000 0.968 168 F CB 1.620 40.643 39.000 0.039 0.000 1.205 168 F HN 0.515 nan 8.300 nan 0.000 0.436 169 S N 2.015 117.647 115.700 -0.113 0.000 2.606 169 S HA 0.052 4.522 4.470 0.000 0.000 0.257 169 S C 1.470 176.031 174.600 -0.064 0.000 1.327 169 S CA 0.206 58.374 58.200 -0.055 0.000 0.984 169 S CB 1.070 64.242 63.200 -0.047 0.000 0.941 169 S HN 0.811 nan 8.310 nan 0.000 0.576 170 T N -0.711 113.844 114.554 0.001 0.000 2.867 170 T HA -0.024 4.327 4.350 0.000 0.000 0.268 170 T C 1.843 176.543 174.700 -0.000 0.000 1.057 170 T CA 1.293 63.409 62.100 0.026 0.000 1.136 170 T CB -0.981 67.912 68.868 0.042 0.000 0.874 170 T HN 0.851 nan 8.240 nan 0.000 0.466 171 A N 1.114 123.918 122.820 -0.026 0.000 1.929 171 A HA 0.435 4.755 4.320 0.000 0.000 0.216 171 A C 2.821 180.370 177.584 -0.058 0.000 1.176 171 A CA 1.604 53.625 52.037 -0.027 0.000 0.628 171 A CB -1.321 17.673 19.000 -0.010 0.000 0.816 171 A HN 0.760 nan 8.150 nan 0.000 0.444 172 A N 0.191 122.916 122.820 -0.158 0.000 1.940 172 A HA -0.210 4.111 4.320 0.000 0.000 0.219 172 A C 1.879 179.440 177.584 -0.039 0.000 1.176 172 A CA 1.716 53.602 52.037 -0.253 0.000 0.631 172 A CB -0.536 17.875 19.000 -0.982 0.000 0.814 172 A HN 0.661 nan 8.150 nan 0.000 0.446 173 E N -0.391 119.828 120.200 0.032 0.000 2.038 173 E HA -0.225 4.125 4.350 0.000 0.000 0.195 173 E C 2.339 179.062 176.600 0.206 0.000 1.000 173 E CA 1.370 57.978 56.400 0.347 0.000 0.803 173 E CB -0.244 29.619 29.700 0.272 0.000 0.750 173 E HN 0.580 nan 8.360 nan 0.000 0.448 174 R N 0.371 120.916 120.500 0.075 0.000 2.083 174 R HA -0.162 4.178 4.340 0.000 0.000 0.237 174 R C 2.513 178.774 176.300 -0.065 0.000 1.137 174 R CA 1.111 57.212 56.100 0.003 0.000 0.951 174 R CB -0.480 29.806 30.300 -0.024 0.000 0.851 174 R HN 0.119 nan 8.270 nan 0.000 0.434 175 L N -0.056 121.097 121.223 -0.116 0.000 2.046 175 L HA -0.084 4.256 4.340 0.000 0.000 0.208 175 L C 1.618 178.205 176.870 -0.471 0.000 1.077 175 L CA 1.776 56.401 54.840 -0.358 0.000 0.747 175 L CB -0.234 41.571 42.059 -0.423 0.000 0.896 175 L HN 0.040 nan 8.230 nan 0.000 0.432 176 F N -1.287 118.745 119.950 0.137 0.000 2.656 176 F HA 0.347 4.874 4.527 0.000 0.000 0.291 176 F C 2.022 177.883 175.800 0.102 0.000 1.122 176 F CA 0.652 58.808 58.000 0.261 0.000 1.427 176 F CB 0.148 39.507 39.000 0.597 0.000 1.125 176 F HN 0.198 nan 8.300 nan 0.000 0.583 177 G N -0.495 108.427 108.800 0.203 0.000 2.317 177 G HA2 -0.284 3.676 3.960 0.000 0.000 0.227 177 G HA3 -0.284 3.676 3.960 0.000 0.000 0.227 177 G C 0.030 174.936 174.900 0.009 0.000 1.042 177 G CA -0.364 44.727 45.100 -0.015 0.000 0.623 177 G HN 0.214 nan 8.290 nan 0.000 0.509 178 W N 2.869 124.306 121.300 0.228 0.000 2.181 178 W HA 0.517 5.177 4.660 0.000 0.000 0.335 178 W C 1.302 177.917 176.519 0.161 0.000 1.310 178 W CA 0.208 57.613 57.345 0.101 0.000 1.226 178 W CB 0.715 30.119 29.460 -0.093 0.000 1.155 178 W HN 0.519 nan 8.180 nan 0.000 0.565 179 S N 0.948 116.852 115.700 0.341 0.000 2.681 179 S HA 0.137 4.607 4.470 0.000 0.000 0.270 179 S C 1.074 175.801 174.600 0.212 0.000 1.209 179 S CA -0.294 58.061 58.200 0.258 0.000 0.988 179 S CB 1.493 64.794 63.200 0.168 0.000 1.006 179 S HN 0.692 nan 8.310 nan 0.000 0.558 180 E N 0.143 120.478 120.200 0.225 0.000 2.017 180 E HA -0.131 4.219 4.350 0.000 0.000 0.193 180 E C 1.895 178.530 176.600 0.058 0.000 0.997 180 E CA 1.265 57.781 56.400 0.194 0.000 0.804 180 E CB -0.406 29.403 29.700 0.182 0.000 0.757 180 E HN 0.710 nan 8.360 nan 0.000 0.448 181 L N 0.630 121.887 121.223 0.056 0.000 2.079 181 L HA -0.219 4.121 4.340 0.000 0.000 0.210 181 L C 2.464 179.323 176.870 -0.017 0.000 1.081 181 L CA 1.523 56.376 54.840 0.021 0.000 0.752 181 L CB -0.293 41.787 42.059 0.036 0.000 0.896 181 L HN 0.270 nan 8.230 nan 0.000 0.433 182 E N -0.470 119.730 120.200 0.000 0.000 2.072 182 E HA -0.178 4.172 4.350 0.000 0.000 0.191 182 E C 2.246 178.701 176.600 -0.242 0.000 0.985 182 E CA 1.018 57.401 56.400 -0.029 0.000 0.801 182 E CB -0.103 29.705 29.700 0.180 0.000 0.750 182 E HN 0.518 nan 8.360 nan 0.000 0.452 183 A N 1.594 124.202 122.820 -0.353 0.000 1.841 183 A HA -0.061 4.259 4.320 0.000 0.000 0.214 183 A C 1.281 178.625 177.584 -0.400 0.000 1.195 183 A CA 0.391 52.037 52.037 -0.652 0.000 0.611 183 A CB -0.627 17.600 19.000 -1.288 0.000 0.835 183 A HN 0.106 nan 8.150 nan 0.000 0.443 184 I N 0.109 120.543 120.570 -0.226 0.000 2.906 184 I HA 0.135 4.305 4.170 0.000 0.000 0.301 184 I C 1.572 177.618 176.117 -0.117 0.000 1.221 184 I CA 1.347 62.580 61.300 -0.112 0.000 1.435 184 I CB -0.059 37.920 38.000 -0.034 0.000 1.345 184 I HN 0.649 nan 8.210 nan 0.000 0.558 185 G N 4.020 112.762 108.800 -0.097 0.000 2.234 185 G HA2 -0.187 3.773 3.960 0.000 0.000 0.235 185 G HA3 -0.187 3.773 3.960 0.000 0.000 0.235 185 G C 0.216 175.039 174.900 -0.128 0.000 0.997 185 G CA -0.511 44.537 45.100 -0.087 0.000 0.623 185 G HN 0.512 nan 8.290 nan 0.000 0.514 186 Q N 0.654 120.332 119.800 -0.203 0.000 2.230 186 Q HA 0.451 4.791 4.340 0.000 0.000 0.248 186 Q C 0.233 176.104 176.000 -0.216 0.000 0.915 186 Q CA -0.599 55.051 55.803 -0.255 0.000 0.900 186 Q CB 1.059 29.540 28.738 -0.428 0.000 1.229 186 Q HN 0.554 nan 8.270 nan 0.000 0.439 187 N N -0.509 118.081 118.700 -0.183 0.000 2.508 187 N HA -0.010 4.730 4.740 0.000 0.000 0.264 187 N C 1.074 176.468 175.510 -0.193 0.000 1.216 187 N CA -0.175 52.794 53.050 -0.136 0.000 0.943 187 N CB 0.836 39.263 38.487 -0.099 0.000 1.113 187 N HN 0.345 nan 8.380 nan 0.000 0.447 188 V N 2.884 122.696 119.914 -0.170 0.000 2.568 188 V HA -0.236 3.885 4.120 0.000 0.000 0.253 188 V C 1.694 177.611 176.094 -0.294 0.000 1.072 188 V CA 2.255 64.413 62.300 -0.238 0.000 1.084 188 V CB -1.027 30.666 31.823 -0.217 0.000 0.676 188 V HN 0.928 nan 8.190 nan 0.000 0.469 189 N N 1.648 120.202 118.700 -0.244 0.000 2.585 189 N HA -0.175 4.565 4.740 0.000 0.000 0.188 189 N C 1.422 176.848 175.510 -0.140 0.000 1.102 189 N CA 1.932 54.865 53.050 -0.194 0.000 0.920 189 N CB -1.153 37.282 38.487 -0.087 0.000 0.963 189 N HN 0.746 nan 8.380 nan 0.000 0.447 190 I N -3.443 117.016 120.570 -0.185 0.000 3.334 190 I HA 0.092 4.262 4.170 0.000 0.000 0.282 190 I C 0.800 176.879 176.117 -0.063 0.000 1.313 190 I CA 0.645 61.853 61.300 -0.153 0.000 1.396 190 I CB -0.158 37.630 38.000 -0.353 0.000 1.054 190 I HN 0.026 nan 8.210 nan 0.000 0.495 191 L N 1.685 122.840 121.223 -0.112 0.000 2.693 191 L HA 0.413 4.753 4.340 0.000 0.000 0.235 191 L C 0.433 177.333 176.870 0.051 0.000 1.127 191 L CA -0.123 54.690 54.840 -0.045 0.000 0.914 191 L CB 0.023 41.892 42.059 -0.316 0.000 1.193 191 L HN 0.408 nan 8.230 nan 0.000 0.502 192 M N -1.408 118.201 119.600 0.015 0.000 2.550 192 M HA 0.655 5.135 4.480 0.000 0.000 0.292 192 M C -2.998 173.331 176.300 0.049 0.000 1.221 192 M CA -1.825 53.493 55.300 0.030 0.000 0.873 192 M CB 2.588 35.181 32.600 -0.012 0.000 1.727 192 M HN -0.343 nan 8.290 nan 0.000 0.459 193 P HA 0.263 nan 4.420 nan 0.000 0.289 193 P C -1.007 176.322 177.300 0.047 0.000 1.299 193 P CA -0.092 63.042 63.100 0.058 0.000 0.766 193 P CB 0.609 32.344 31.700 0.059 0.000 1.226 194 E N 0.299 120.524 120.200 0.041 0.000 2.283 194 E HA 0.188 4.538 4.350 0.000 0.000 0.271 194 E C -1.233 175.391 176.600 0.040 0.000 1.031 194 E CA -1.568 54.852 56.400 0.033 0.000 0.868 194 E CB 0.280 29.994 29.700 0.023 0.000 1.094 194 E HN 0.414 nan 8.360 nan 0.000 0.401 195 P HA -0.027 nan 4.420 nan 0.000 0.229 195 P C 0.254 177.574 177.300 0.034 0.000 1.160 195 P CA 0.487 63.606 63.100 0.032 0.000 0.777 195 P CB 0.503 32.223 31.700 0.033 0.000 0.814 196 D N 0.660 121.113 120.400 0.088 0.000 2.149 196 D HA -0.172 4.468 4.640 0.000 0.000 0.198 196 D C 2.068 178.415 176.300 0.079 0.000 0.990 196 D CA 0.864 54.952 54.000 0.147 0.000 0.839 196 D CB -0.304 40.645 40.800 0.248 0.000 0.948 196 D HN 0.282 nan 8.370 nan 0.000 0.460 197 R N 0.839 121.364 120.500 0.042 0.000 2.097 197 R HA -0.152 4.188 4.340 0.000 0.000 0.236 197 R C 2.141 178.431 176.300 -0.017 0.000 1.135 197 R CA 2.020 58.126 56.100 0.011 0.000 0.934 197 R CB -0.198 30.104 30.300 0.003 0.000 0.846 197 R HN -0.008 nan 8.270 nan 0.000 0.431 198 S N 0.319 115.995 115.700 -0.041 0.000 2.423 198 S HA -0.105 4.365 4.470 0.000 0.000 0.231 198 S C 1.572 176.089 174.600 -0.138 0.000 1.014 198 S CA 1.542 59.699 58.200 -0.071 0.000 0.965 198 S CB -0.127 63.039 63.200 -0.057 0.000 0.785 198 S HN 0.532 nan 8.310 nan 0.000 0.495 199 R N -0.128 120.239 120.500 -0.221 0.000 2.362 199 R HA 0.282 4.622 4.340 0.000 0.000 0.227 199 R C 1.761 177.606 176.300 -0.759 0.000 0.905 199 R CA 0.008 55.819 56.100 -0.480 0.000 1.067 199 R CB -0.520 29.436 30.300 -0.573 0.000 1.078 199 R HN 0.347 nan 8.270 nan 0.000 0.516 200 H N 2.032 120.849 119.070 -0.423 0.000 2.352 200 H HA -0.120 4.437 4.556 0.000 0.000 0.299 200 H C 0.553 175.801 175.328 -0.134 0.000 1.097 200 H CA 2.013 57.949 56.048 -0.187 0.000 1.311 200 H CB 0.265 30.020 29.762 -0.012 0.000 1.377 200 H HN 0.193 nan 8.280 nan 0.000 0.504 201 D N -0.320 120.024 120.400 -0.093 0.000 2.144 201 D HA -0.142 4.498 4.640 0.000 0.000 0.199 201 D C 2.501 178.721 176.300 -0.132 0.000 0.984 201 D CA 1.547 55.503 54.000 -0.075 0.000 0.834 201 D CB -0.263 40.502 40.800 -0.058 0.000 0.955 201 D HN 0.485 nan 8.370 nan 0.000 0.465 202 S N -0.641 114.928 115.700 -0.218 0.000 2.368 202 S HA -0.177 4.293 4.470 0.000 0.000 0.224 202 S C 2.210 176.753 174.600 -0.095 0.000 1.029 202 S CA 0.619 58.715 58.200 -0.174 0.000 0.988 202 S CB -1.027 62.043 63.200 -0.217 0.000 0.838 202 S HN 0.435 nan 8.310 nan 0.000 0.462 203 Y N 1.462 121.648 120.300 -0.189 0.000 2.165 203 Y HA -0.092 4.458 4.550 0.000 0.000 0.286 203 Y C 2.507 178.258 175.900 -0.249 0.000 1.155 203 Y CA 1.119 59.071 58.100 -0.246 0.000 1.164 203 Y CB -0.387 37.852 38.460 -0.367 0.000 0.978 203 Y HN 0.272 nan 8.280 nan 0.000 0.513 204 I N -1.212 119.292 120.570 -0.110 0.000 2.353 204 I HA -0.281 3.890 4.170 0.000 0.000 0.248 204 I C 2.608 178.708 176.117 -0.029 0.000 1.119 204 I CA 0.994 62.222 61.300 -0.120 0.000 1.417 204 I CB -0.351 37.566 38.000 -0.138 0.000 1.078 204 I HN 0.084 nan 8.210 nan 0.000 0.421 205 S N 0.361 116.041 115.700 -0.032 0.000 2.402 205 S HA -0.157 4.314 4.470 0.000 0.000 0.229 205 S C 2.194 176.776 174.600 -0.030 0.000 1.021 205 S CA 1.101 59.287 58.200 -0.023 0.000 0.974 205 S CB -0.201 62.979 63.200 -0.033 0.000 0.800 205 S HN 0.294 nan 8.310 nan 0.000 0.484 206 R N -0.788 119.698 120.500 -0.024 0.000 2.075 206 R HA -0.119 4.222 4.340 0.000 0.000 0.232 206 R C 2.135 178.418 176.300 -0.028 0.000 1.126 206 R CA 1.603 57.682 56.100 -0.036 0.000 0.963 206 R CB -0.504 29.765 30.300 -0.051 0.000 0.858 206 R HN 0.561 nan 8.270 nan 0.000 0.435 207 Y N 1.135 121.363 120.300 -0.121 0.000 2.314 207 Y HA -0.033 4.517 4.550 0.000 0.000 0.293 207 Y C 1.858 177.745 175.900 -0.022 0.000 1.129 207 Y CA 1.290 59.334 58.100 -0.093 0.000 1.201 207 Y CB 0.018 38.405 38.460 -0.120 0.000 0.999 207 Y HN -0.047 nan 8.280 nan 0.000 0.541 208 R N -0.720 119.639 120.500 -0.235 0.000 2.280 208 R HA -0.044 4.296 4.340 0.000 0.000 0.207 208 R C 1.833 178.016 176.300 -0.196 0.000 1.043 208 R CA 1.486 57.435 56.100 -0.250 0.000 1.006 208 R CB -0.260 29.996 30.300 -0.073 0.000 0.885 208 R HN 0.509 nan 8.270 nan 0.000 0.467 209 T N -3.321 111.144 114.554 -0.147 0.000 3.018 209 T HA -0.035 4.315 4.350 0.000 0.000 0.246 209 T C 1.991 176.634 174.700 -0.096 0.000 1.026 209 T CA 0.829 62.870 62.100 -0.098 0.000 1.081 209 T CB 0.093 68.926 68.868 -0.059 0.000 0.970 209 T HN 0.179 nan 8.240 nan 0.000 0.475 210 T N -0.175 114.319 114.554 -0.099 0.000 3.054 210 T HA 0.156 4.507 4.350 0.000 0.000 0.259 210 T C 1.302 175.965 174.700 -0.061 0.000 1.092 210 T CA 0.736 62.803 62.100 -0.054 0.000 1.121 210 T CB -0.718 68.141 68.868 -0.014 0.000 0.912 210 T HN 0.386 nan 8.240 nan 0.000 0.489 211 S N 0.958 116.549 115.700 -0.183 0.000 3.476 211 S HA -0.140 4.330 4.470 0.000 0.000 0.309 211 S C -0.312 174.347 174.600 0.098 0.000 1.222 211 S CA 0.877 58.965 58.200 -0.187 0.000 0.922 211 S CB -1.903 61.244 63.200 -0.089 0.000 1.023 211 S HN 0.804 nan 8.310 nan 0.000 0.591 212 D N 2.055 122.583 120.400 0.214 0.000 2.472 212 D HA 0.358 4.998 4.640 0.000 0.000 0.234 212 D C -2.439 174.095 176.300 0.391 0.000 1.088 212 D CA -1.870 52.297 54.000 0.278 0.000 0.882 212 D CB 1.034 41.936 40.800 0.170 0.000 1.037 212 D HN 0.042 nan 8.370 nan 0.000 0.520 213 P HA 0.025 nan 4.420 nan 0.000 0.261 213 P C 0.336 177.686 177.300 0.083 0.000 1.203 213 P CA 0.315 63.407 63.100 -0.014 0.000 0.767 213 P CB 0.748 32.434 31.700 -0.023 0.000 0.785 214 H N 2.455 121.421 119.070 -0.174 0.000 2.422 214 H HA 0.265 4.821 4.556 0.000 0.000 0.303 214 H C 1.144 176.379 175.328 -0.153 0.000 1.033 214 H CA 0.481 56.449 56.048 -0.133 0.000 1.335 214 H CB 0.683 30.359 29.762 -0.144 0.000 1.458 214 H HN 0.290 nan 8.280 nan 0.000 0.556 215 I N 1.633 122.160 120.570 -0.072 0.000 3.966 215 I HA 0.106 4.276 4.170 0.000 0.000 0.324 215 I C -0.551 175.501 176.117 -0.110 0.000 1.517 215 I CA -0.065 61.174 61.300 -0.102 0.000 1.117 215 I CB 1.092 39.025 38.000 -0.112 0.000 1.190 215 I HN 0.072 nan 8.210 nan 0.000 0.466 216 I N 1.827 122.313 120.570 -0.140 0.000 2.529 216 I HA 0.236 4.406 4.170 0.000 0.000 0.284 216 I C 1.562 177.664 176.117 -0.024 0.000 1.082 216 I CA 1.009 62.253 61.300 -0.093 0.000 1.406 216 I CB 0.431 38.338 38.000 -0.156 0.000 1.405 216 I HN 0.472 nan 8.210 nan 0.000 0.548 217 G N 7.426 116.239 108.800 0.022 0.000 5.452 217 G HA2 -0.302 3.658 3.960 0.000 0.000 0.310 217 G HA3 -0.302 3.658 3.960 0.000 0.000 0.310 217 G C 0.569 175.481 174.900 0.020 0.000 1.392 217 G CA -0.005 45.115 45.100 0.033 0.000 0.942 217 G HN 0.568 nan 8.290 nan 0.000 0.776 218 I N 3.041 123.609 120.570 -0.005 0.000 3.229 218 I HA 0.111 4.281 4.170 0.000 0.000 0.341 218 I C 1.483 177.580 176.117 -0.033 0.000 1.181 218 I CA 1.082 62.372 61.300 -0.017 0.000 1.491 218 I CB -0.184 37.790 38.000 -0.044 0.000 1.281 218 I HN 0.606 nan 8.210 nan 0.000 0.524 219 G N 7.024 115.809 108.800 -0.025 0.000 2.332 219 G HA2 0.579 4.539 3.960 0.000 0.000 0.310 219 G HA3 0.579 4.539 3.960 0.000 0.000 0.310 219 G C -0.395 174.377 174.900 -0.215 0.000 1.123 219 G CA -0.647 44.366 45.100 -0.145 0.000 0.873 219 G HN 0.499 nan 8.290 nan 0.000 0.460 220 R N 1.662 121.967 120.500 -0.325 0.000 2.807 220 R HA 0.416 4.756 4.340 0.000 0.000 0.276 220 R C -0.495 175.687 176.300 -0.198 0.000 0.979 220 R CA -0.921 55.062 56.100 -0.195 0.000 0.928 220 R CB 2.282 32.507 30.300 -0.126 0.000 1.191 220 R HN 0.467 nan 8.270 nan 0.000 0.471 221 I N 2.753 123.278 120.570 -0.076 0.000 2.342 221 I HA 0.320 4.490 4.170 0.000 0.000 0.291 221 I C 0.689 176.776 176.117 -0.050 0.000 1.010 221 I CA -0.671 60.609 61.300 -0.033 0.000 1.308 221 I CB 1.228 39.238 38.000 0.016 0.000 1.400 221 I HN 0.324 nan 8.210 nan 0.000 0.488 222 V N 2.118 121.994 119.914 -0.064 0.000 3.165 222 V HA 0.627 4.747 4.120 0.000 0.000 0.309 222 V C -0.401 175.623 176.094 -0.116 0.000 1.267 222 V CA -0.620 61.638 62.300 -0.070 0.000 1.067 222 V CB 2.016 33.804 31.823 -0.058 0.000 1.082 222 V HN 0.627 nan 8.190 nan 0.000 0.451 223 T N 1.433 115.922 114.554 -0.108 0.000 2.758 223 T HA 0.750 5.100 4.350 0.000 0.000 0.285 223 T C 0.214 174.788 174.700 -0.211 0.000 0.981 223 T CA 0.279 62.279 62.100 -0.167 0.000 0.965 223 T CB 0.909 69.739 68.868 -0.064 0.000 0.927 223 T HN 1.325 nan 8.240 nan 0.000 0.448 224 G N 1.753 110.245 108.800 -0.514 0.000 2.462 224 G HA2 0.644 4.604 3.960 0.000 0.000 0.319 224 G HA3 0.644 4.604 3.960 0.000 0.000 0.319 224 G C -1.035 173.871 174.900 0.009 0.000 1.171 224 G CA -0.724 44.172 45.100 -0.340 0.000 0.920 224 G HN 0.642 nan 8.290 nan 0.000 0.499 225 K N 0.342 120.978 120.400 0.393 0.000 2.471 225 K HA 0.383 4.703 4.320 0.000 0.000 0.252 225 K C 0.001 176.950 176.600 0.581 0.000 0.938 225 K CA -0.679 55.859 56.287 0.418 0.000 0.796 225 K CB 1.504 34.159 32.500 0.258 0.000 1.161 225 K HN 0.520 nan 8.250 nan 0.000 0.425 226 R N 2.146 122.911 120.500 0.442 0.000 2.560 226 R HA 0.214 4.554 4.340 0.000 0.000 0.270 226 R C 1.267 177.651 176.300 0.140 0.000 1.074 226 R CA -0.505 55.766 56.100 0.285 0.000 1.140 226 R CB 0.683 31.015 30.300 0.054 0.000 1.073 226 R HN 0.645 nan 8.270 nan 0.000 0.527 227 R N 1.295 121.730 120.500 -0.109 0.000 2.119 227 R HA -0.195 4.145 4.340 0.000 0.000 0.246 227 R C 0.496 176.674 176.300 -0.205 0.000 1.146 227 R CA 2.399 58.233 56.100 -0.443 0.000 0.962 227 R CB -0.296 29.411 30.300 -0.988 0.000 0.863 227 R HN 0.737 nan 8.270 nan 0.000 0.442 228 D N -1.270 119.049 120.400 -0.135 0.000 2.395 228 D HA 0.082 4.723 4.640 0.000 0.000 0.250 228 D C 0.977 177.271 176.300 -0.010 0.000 1.203 228 D CA 0.715 54.669 54.000 -0.075 0.000 0.872 228 D CB 0.001 40.759 40.800 -0.071 0.000 0.941 228 D HN 0.444 nan 8.370 nan 0.000 0.504 229 G N 0.112 108.931 108.800 0.031 0.000 2.220 229 G HA2 -0.339 3.621 3.960 0.000 0.000 0.269 229 G HA3 -0.339 3.621 3.960 0.000 0.000 0.269 229 G C 0.598 175.552 174.900 0.089 0.000 0.977 229 G CA 0.792 45.934 45.100 0.071 0.000 0.634 229 G HN 0.851 nan 8.290 nan 0.000 0.539 230 T N 0.534 115.138 114.554 0.083 0.000 2.851 230 T HA 0.541 4.891 4.350 0.000 0.000 0.298 230 T C 0.658 175.477 174.700 0.198 0.000 0.977 230 T CA 0.571 62.733 62.100 0.104 0.000 1.126 230 T CB 1.478 70.382 68.868 0.061 0.000 0.916 230 T HN 1.141 nan 8.240 nan 0.000 0.529 231 T N 1.080 115.749 114.554 0.193 0.000 2.899 231 T HA 0.692 5.042 4.350 0.000 0.000 0.284 231 T C -0.343 174.563 174.700 0.342 0.000 1.004 231 T CA -0.988 61.257 62.100 0.242 0.000 1.043 231 T CB 0.462 69.404 68.868 0.124 0.000 1.013 231 T HN 0.936 nan 8.240 nan 0.000 0.518 232 F N -1.253 118.726 119.950 0.048 0.000 2.678 232 F HA 0.742 5.269 4.527 0.000 0.000 0.308 232 F C -3.282 172.540 175.800 0.037 0.000 1.118 232 F CA -2.581 55.435 58.000 0.028 0.000 0.959 232 F CB 1.194 40.193 39.000 -0.003 0.000 1.305 232 F HN 0.451 nan 8.300 nan 0.000 0.443 233 P HA 0.502 nan 4.420 nan 0.000 0.288 233 P C -1.397 175.877 177.300 -0.045 0.000 1.267 233 P CA -0.391 62.671 63.100 -0.064 0.000 0.815 233 P CB 1.953 33.667 31.700 0.023 0.000 0.989 234 M N 0.380 119.914 119.600 -0.109 0.000 2.520 234 M HA 0.456 4.936 4.480 0.000 0.000 0.283 234 M C -0.994 175.329 176.300 0.037 0.000 1.237 234 M CA -0.895 54.402 55.300 -0.006 0.000 0.885 234 M CB 2.733 35.300 32.600 -0.056 0.000 1.727 234 M HN 0.285 nan 8.290 nan 0.000 0.468 235 H N 2.502 121.568 119.070 -0.006 0.000 2.489 235 H HA 0.709 5.265 4.556 0.000 0.000 0.322 235 H C -2.252 173.100 175.328 0.041 0.000 1.091 235 H CA -0.537 55.510 56.048 -0.002 0.000 1.291 235 H CB 1.751 31.501 29.762 -0.021 0.000 1.436 235 H HN 0.754 nan 8.280 nan 0.000 0.480 236 L N 3.882 124.902 121.223 -0.340 0.000 2.386 236 L HA 0.397 4.737 4.340 0.000 0.000 0.271 236 L C -1.218 175.526 176.870 -0.210 0.000 0.993 236 L CA -0.257 54.497 54.840 -0.143 0.000 0.819 236 L CB 2.229 44.249 42.059 -0.066 0.000 1.294 236 L HN 0.485 nan 8.230 nan 0.000 0.414 237 S N 5.177 120.883 115.700 0.009 0.000 2.561 237 S HA 0.732 5.202 4.470 0.000 0.000 0.303 237 S C -0.920 173.774 174.600 0.155 0.000 1.110 237 S CA -0.577 57.666 58.200 0.071 0.000 1.034 237 S CB 0.769 64.073 63.200 0.173 0.000 1.010 237 S HN 0.476 nan 8.310 nan 0.000 0.482 238 I N 3.511 124.142 120.570 0.101 0.000 2.359 238 I HA 0.468 4.638 4.170 0.000 0.000 0.294 238 I C 0.846 177.065 176.117 0.169 0.000 0.987 238 I CA -0.429 60.948 61.300 0.128 0.000 1.225 238 I CB 0.959 39.004 38.000 0.075 0.000 1.366 238 I HN 0.712 nan 8.210 nan 0.000 0.466 239 G N 5.006 113.934 108.800 0.213 0.000 2.478 239 G HA2 0.459 4.419 3.960 0.000 0.000 0.317 239 G HA3 0.459 4.419 3.960 0.000 0.000 0.317 239 G C -0.727 174.277 174.900 0.173 0.000 1.259 239 G CA -0.430 44.785 45.100 0.193 0.000 0.933 239 G HN 0.622 nan 8.290 nan 0.000 0.478 240 E N 1.910 122.188 120.200 0.130 0.000 2.266 240 E HA 0.645 4.995 4.350 0.000 0.000 0.277 240 E C -0.226 176.338 176.600 -0.060 0.000 1.018 240 E CA -0.356 56.038 56.400 -0.011 0.000 0.840 240 E CB 0.990 30.739 29.700 0.081 0.000 1.082 240 E HN 0.420 nan 8.360 nan 0.000 0.395 241 M N 1.732 121.235 119.600 -0.161 0.000 2.779 241 M HA 0.358 4.838 4.480 0.000 0.000 0.277 241 M C -1.288 174.970 176.300 -0.070 0.000 1.284 241 M CA -0.805 54.455 55.300 -0.067 0.000 0.801 241 M CB 2.648 35.236 32.600 -0.019 0.000 1.712 241 M HN 0.357 nan 8.290 nan 0.000 0.453 242 Q N 0.637 120.431 119.800 -0.010 0.000 2.345 242 Q HA 0.664 5.004 4.340 0.000 0.000 0.275 242 Q C -1.718 174.298 176.000 0.027 0.000 1.063 242 Q CA -0.535 55.287 55.803 0.031 0.000 0.819 242 Q CB 2.692 31.429 28.738 -0.001 0.000 1.356 242 Q HN 0.707 nan 8.270 nan 0.000 0.418 243 S N -0.602 115.145 115.700 0.077 0.000 2.543 243 S HA 0.566 5.036 4.470 0.000 0.000 0.271 243 S C 0.163 174.797 174.600 0.057 0.000 1.148 243 S CA 0.495 58.684 58.200 -0.018 0.000 0.914 243 S CB 1.234 64.295 63.200 -0.231 0.000 1.096 243 S HN 0.960 nan 8.310 nan 0.000 0.471 244 G N 2.374 111.184 108.800 0.017 0.000 2.321 244 G HA2 0.027 3.987 3.960 0.000 0.000 0.287 244 G HA3 0.027 3.987 3.960 0.000 0.000 0.287 244 G C 1.493 176.419 174.900 0.044 0.000 1.018 244 G CA 1.297 46.416 45.100 0.031 0.000 0.855 244 G HN 2.293 nan 8.290 nan 0.000 0.507 245 G N -1.062 107.759 108.800 0.035 0.000 2.320 245 G HA2 -0.210 3.750 3.960 0.000 0.000 0.242 245 G HA3 -0.210 3.750 3.960 0.000 0.000 0.242 245 G C 0.411 175.321 174.900 0.017 0.000 1.033 245 G CA 1.259 46.372 45.100 0.021 0.000 0.620 245 G HN 1.935 nan 8.290 nan 0.000 0.517 246 E N 2.046 122.274 120.200 0.046 0.000 2.248 246 E HA 0.648 4.998 4.350 0.000 0.000 0.272 246 E C -2.755 173.834 176.600 -0.018 0.000 1.008 246 E CA -2.356 54.032 56.400 -0.019 0.000 0.856 246 E CB 2.531 32.184 29.700 -0.078 0.000 1.120 246 E HN 0.261 nan 8.360 nan 0.000 0.397 247 P HA 0.133 nan 4.420 nan 0.000 0.278 247 P C -1.447 175.573 177.300 -0.466 0.000 1.238 247 P CA -0.153 62.805 63.100 -0.238 0.000 0.794 247 P CB 0.403 31.956 31.700 -0.245 0.000 0.955 248 Y N 0.580 120.621 120.300 -0.432 0.000 2.576 248 Y HA 0.562 5.112 4.550 0.000 0.000 0.346 248 Y C -0.218 175.322 175.900 -0.599 0.000 1.018 248 Y CA -0.493 57.411 58.100 -0.327 0.000 1.050 248 Y CB 1.926 40.295 38.460 -0.152 0.000 1.280 248 Y HN 0.195 nan 8.280 nan 0.000 0.474 249 F N 0.278 120.308 119.950 0.133 0.000 2.547 249 F HA 0.552 5.079 4.527 0.000 0.000 0.316 249 F C -0.381 175.441 175.800 0.038 0.000 1.121 249 F CA -0.821 57.226 58.000 0.077 0.000 0.911 249 F CB 2.292 41.322 39.000 0.050 0.000 1.179 249 F HN 0.220 nan 8.300 nan 0.000 0.443 250 T N 1.968 116.610 114.554 0.147 0.000 2.779 250 T HA 0.632 4.982 4.350 0.000 0.000 0.280 250 T C 0.058 174.672 174.700 -0.145 0.000 0.987 250 T CA -0.828 61.236 62.100 -0.059 0.000 0.966 250 T CB 1.474 70.281 68.868 -0.100 0.000 0.933 250 T HN 0.820 nan 8.240 nan 0.000 0.442 251 G N 1.804 110.445 108.800 -0.265 0.000 2.416 251 G HA2 0.654 4.614 3.960 0.000 0.000 0.324 251 G HA3 0.654 4.614 3.960 0.000 0.000 0.324 251 G C -1.153 173.501 174.900 -0.409 0.000 1.194 251 G CA -0.587 44.395 45.100 -0.195 0.000 0.922 251 G HN 0.620 nan 8.290 nan 0.000 0.467 252 F N 2.261 122.258 119.950 0.079 0.000 2.403 252 F HA 0.390 4.917 4.527 0.000 0.000 0.355 252 F C 0.273 176.135 175.800 0.104 0.000 1.119 252 F CA -0.755 57.296 58.000 0.085 0.000 1.007 252 F CB 2.212 41.259 39.000 0.079 0.000 1.194 252 F HN 0.166 nan 8.300 nan 0.000 0.443 253 V N 3.036 123.093 119.914 0.239 0.000 2.539 253 V HA 0.842 4.963 4.120 0.000 0.000 0.292 253 V C 0.128 176.347 176.094 0.209 0.000 1.045 253 V CA -0.817 61.617 62.300 0.223 0.000 0.945 253 V CB 1.375 33.351 31.823 0.255 0.000 0.993 253 V HN 0.706 nan 8.190 nan 0.000 0.464 254 R N 1.705 122.322 120.500 0.196 0.000 2.473 254 R HA 0.514 4.854 4.340 0.000 0.000 0.303 254 R C -0.685 175.688 176.300 0.122 0.000 1.002 254 R CA -0.812 55.370 56.100 0.136 0.000 0.884 254 R CB 0.801 31.162 30.300 0.102 0.000 1.173 254 R HN 0.845 nan 8.270 nan 0.000 0.464 255 D N 1.766 122.234 120.400 0.114 0.000 2.425 255 D HA 0.135 4.775 4.640 0.000 0.000 0.247 255 D C 0.207 176.575 176.300 0.113 0.000 1.147 255 D CA -0.194 53.896 54.000 0.151 0.000 0.879 255 D CB 1.119 41.960 40.800 0.070 0.000 1.179 255 D HN 0.309 nan 8.370 nan 0.000 0.456 256 L N 3.265 124.573 121.223 0.143 0.000 2.906 256 L HA 0.125 4.465 4.340 0.000 0.000 0.255 256 L C 2.087 179.070 176.870 0.188 0.000 1.166 256 L CA 0.203 55.091 54.840 0.080 0.000 0.977 256 L CB -0.466 41.582 42.059 -0.019 0.000 1.313 256 L HN 0.452 nan 8.230 nan 0.000 0.549 257 T N -0.683 113.990 114.554 0.198 0.000 2.665 257 T HA -0.289 4.061 4.350 0.000 0.000 0.268 257 T C 1.685 176.460 174.700 0.125 0.000 1.035 257 T CA 1.992 64.184 62.100 0.154 0.000 1.151 257 T CB 0.061 68.979 68.868 0.084 0.000 0.862 257 T HN 0.362 nan 8.240 nan 0.000 0.438 258 E N 0.147 120.425 120.200 0.131 0.000 2.085 258 E HA -0.200 4.150 4.350 0.000 0.000 0.194 258 E C 2.147 178.780 176.600 0.055 0.000 0.994 258 E CA 1.105 57.546 56.400 0.067 0.000 0.801 258 E CB -0.075 29.642 29.700 0.029 0.000 0.743 258 E HN 0.694 nan 8.360 nan 0.000 0.453 259 H N -0.478 118.606 119.070 0.023 0.000 2.423 259 H HA -0.098 4.458 4.556 0.000 0.000 0.297 259 H C 2.185 177.527 175.328 0.024 0.000 1.075 259 H CA 1.249 57.309 56.048 0.020 0.000 1.342 259 H CB 0.106 29.881 29.762 0.022 0.000 1.395 259 H HN 0.323 nan 8.280 nan 0.000 0.530 260 Q N 1.151 121.052 119.800 0.168 0.000 2.123 260 Q HA -0.131 4.209 4.340 0.000 0.000 0.199 260 Q C 2.018 178.059 176.000 0.068 0.000 0.966 260 Q CA 0.867 56.732 55.803 0.103 0.000 0.845 260 Q CB 0.282 29.078 28.738 0.097 0.000 0.907 260 Q HN 0.529 nan 8.270 nan 0.000 0.439 261 Q N -0.488 119.347 119.800 0.059 0.000 2.046 261 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 261 Q C 2.107 178.118 176.000 0.018 0.000 0.975 261 Q CA 1.915 57.738 55.803 0.033 0.000 0.836 261 Q CB -0.045 28.706 28.738 0.023 0.000 0.896 261 Q HN 0.358 nan 8.270 nan 0.000 0.428 262 T N 1.013 115.571 114.554 0.007 0.000 2.720 262 T HA -0.258 4.093 4.350 0.000 0.000 0.268 262 T C 1.777 176.480 174.700 0.004 0.000 1.037 262 T CA 1.691 63.785 62.100 -0.010 0.000 1.144 262 T CB -0.219 68.624 68.868 -0.042 0.000 0.864 262 T HN 0.327 nan 8.240 nan 0.000 0.444 263 Q N 0.329 120.142 119.800 0.021 0.000 2.084 263 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 263 Q C 2.448 178.461 176.000 0.021 0.000 0.978 263 Q CA 1.443 57.261 55.803 0.025 0.000 0.844 263 Q CB -0.278 28.486 28.738 0.043 0.000 0.898 263 Q HN 0.551 nan 8.270 nan 0.000 0.426 264 A N 0.452 123.286 122.820 0.023 0.000 1.930 264 A HA -0.179 4.142 4.320 0.000 0.000 0.217 264 A C 2.045 179.637 177.584 0.013 0.000 1.175 264 A CA 1.499 53.547 52.037 0.020 0.000 0.627 264 A CB -0.471 18.542 19.000 0.023 0.000 0.815 264 A HN 0.270 nan 8.150 nan 0.000 0.443 265 R N 0.123 120.629 120.500 0.010 0.000 2.066 265 R HA 0.045 4.385 4.340 0.000 0.000 0.232 265 R C 1.834 178.136 176.300 0.003 0.000 1.131 265 R CA 1.511 57.614 56.100 0.004 0.000 0.955 265 R CB -0.808 29.492 30.300 0.000 0.000 0.851 265 R HN 0.499 nan 8.270 nan 0.000 0.432 266 L N 0.366 121.591 121.223 0.003 0.000 2.275 266 L HA -0.126 4.214 4.340 0.000 0.000 0.215 266 L C 2.394 179.267 176.870 0.004 0.000 1.119 266 L CA 1.242 56.083 54.840 0.002 0.000 0.790 266 L CB -0.370 41.690 42.059 0.001 0.000 0.919 266 L HN 0.345 nan 8.230 nan 0.000 0.443 267 Q N 0.744 120.548 119.800 0.007 0.000 2.033 267 Q HA -0.236 4.105 4.340 0.000 0.000 0.196 267 Q C 2.111 178.115 176.000 0.007 0.000 0.970 267 Q CA 1.641 57.449 55.803 0.008 0.000 0.828 267 Q CB -0.055 28.690 28.738 0.011 0.000 0.895 267 Q HN 0.396 nan 8.270 nan 0.000 0.440 268 E N -0.453 119.750 120.200 0.007 0.000 2.209 268 E HA -0.119 4.232 4.350 0.000 0.000 0.196 268 E C 0.049 176.651 176.600 0.004 0.000 0.993 268 E CA 0.350 56.754 56.400 0.005 0.000 0.819 268 E CB 0.057 29.761 29.700 0.006 0.000 0.745 268 E HN 0.345 nan 8.360 nan 0.000 0.477 269 L N 0.000 121.225 121.223 0.003 0.000 2.949 269 L HA 0.000 4.340 4.340 0.000 0.000 0.249 269 L CA 0.000 54.841 54.840 0.001 0.000 0.813 269 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502