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 1xj3_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 0.000 176.358 176.300 0.097 0.000 2.045 154 D CA 0.000 54.051 54.000 0.085 0.000 0.868 154 D CB 0.000 40.839 40.800 0.065 0.000 0.688 155 A N 1.457 124.336 122.820 0.099 0.000 2.425 155 A HA 0.517 4.837 4.320 -0.000 0.000 0.242 155 A C 0.071 177.701 177.584 0.077 0.000 1.077 155 A CA 0.390 52.470 52.037 0.073 0.000 0.781 155 A CB 0.411 19.495 19.000 0.141 0.000 1.020 155 A HN 0.367 nan 8.150 nan 0.000 0.494 156 M N 2.367 121.949 119.600 -0.029 0.000 2.327 156 M HA 0.612 5.092 4.480 -0.000 0.000 0.298 156 M C -1.959 174.249 176.300 -0.153 0.000 1.065 156 M CA -0.356 54.882 55.300 -0.103 0.000 0.916 156 M CB 1.210 33.784 32.600 -0.045 0.000 1.630 156 M HN 0.621 nan 8.290 nan 0.000 0.442 157 I N 4.189 124.663 120.570 -0.159 0.000 2.619 157 I HA 0.534 4.704 4.170 -0.000 0.000 0.292 157 I C -1.041 175.047 176.117 -0.048 0.000 1.100 157 I CA -0.895 60.373 61.300 -0.053 0.000 1.043 157 I CB 2.528 40.529 38.000 0.001 0.000 1.239 157 I HN 0.320 nan 8.210 nan 0.000 0.420 158 V N 6.359 126.291 119.914 0.029 0.000 2.487 158 V HA 0.567 4.686 4.120 -0.000 0.000 0.298 158 V C -0.217 175.952 176.094 0.126 0.000 1.028 158 V CA -0.548 61.789 62.300 0.061 0.000 0.860 158 V CB 1.862 33.715 31.823 0.049 0.000 0.991 158 V HN 0.586 nan 8.190 nan 0.000 0.427 159 I N 0.917 121.588 120.570 0.169 0.000 2.892 159 I HA 0.829 4.998 4.170 -0.000 0.000 0.306 159 I C -0.365 175.839 176.117 0.146 0.000 1.078 159 I CA -0.886 60.508 61.300 0.157 0.000 1.032 159 I CB 2.270 40.356 38.000 0.143 0.000 1.229 159 I HN 0.628 nan 8.210 nan 0.000 0.435 160 D N 2.684 123.088 120.400 0.007 0.000 2.447 160 D HA 0.263 4.903 4.640 -0.000 0.000 0.265 160 D C 1.292 177.537 176.300 -0.092 0.000 1.250 160 D CA -0.351 53.464 54.000 -0.310 0.000 1.046 160 D CB 0.420 41.007 40.800 -0.354 0.000 1.095 160 D HN 0.769 nan 8.370 nan 0.000 0.555 161 G N -2.338 106.328 108.800 -0.224 0.000 2.708 161 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.210 161 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.210 161 G C 0.630 175.613 174.900 0.138 0.000 1.141 161 G CA 0.319 45.446 45.100 0.044 0.000 0.788 161 G HN 0.645 nan 8.290 nan 0.000 0.531 162 H N -1.374 117.705 119.070 0.016 0.000 2.672 162 H HA 0.294 4.850 4.556 -0.000 0.000 0.277 162 H C 1.905 177.242 175.328 0.014 0.000 1.074 162 H CA -0.186 55.865 56.048 0.005 0.000 1.173 162 H CB 0.893 30.642 29.762 -0.021 0.000 1.558 162 H HN 0.353 nan 8.280 nan 0.000 0.539 163 G N 1.663 110.555 108.800 0.153 0.000 2.159 163 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.256 163 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.256 163 G C 0.154 175.085 174.900 0.052 0.000 0.977 163 G CA 0.034 45.201 45.100 0.111 0.000 0.652 163 G HN 0.295 nan 8.290 nan 0.000 0.531 164 I N 1.506 122.108 120.570 0.053 0.000 2.395 164 I HA 0.315 4.485 4.170 -0.000 0.000 0.289 164 I C 1.115 177.238 176.117 0.010 0.000 1.023 164 I CA -0.768 60.538 61.300 0.009 0.000 1.350 164 I CB 0.998 39.010 38.000 0.021 0.000 1.409 164 I HN -0.010 nan 8.210 nan 0.000 0.507 165 I N 6.950 127.500 120.570 -0.034 0.000 2.581 165 I HA -0.058 4.112 4.170 -0.000 0.000 0.285 165 I C 1.118 177.246 176.117 0.018 0.000 1.129 165 I CA 0.132 61.424 61.300 -0.014 0.000 1.397 165 I CB 0.472 38.414 38.000 -0.097 0.000 1.399 165 I HN 0.674 nan 8.210 nan 0.000 0.537 166 Q N 5.961 125.807 119.800 0.076 0.000 2.304 166 Q HA 0.347 4.687 4.340 -0.000 0.000 0.204 166 Q C 0.029 176.077 176.000 0.080 0.000 0.936 166 Q CA 0.873 56.729 55.803 0.089 0.000 0.878 166 Q CB 0.593 29.425 28.738 0.158 0.000 0.983 166 Q HN 0.571 nan 8.270 nan 0.000 0.516 167 L N 0.029 121.312 121.223 0.101 0.000 2.408 167 L HA 0.491 4.831 4.340 -0.000 0.000 0.268 167 L C -1.326 175.667 176.870 0.205 0.000 0.986 167 L CA -0.774 54.133 54.840 0.112 0.000 0.820 167 L CB 2.156 44.248 42.059 0.055 0.000 1.303 167 L HN -0.104 nan 8.230 nan 0.000 0.411 168 F N 2.228 122.182 119.950 0.007 0.000 2.659 168 F HA 0.374 4.901 4.527 -0.000 0.000 0.342 168 F C 0.427 176.256 175.800 0.048 0.000 1.168 168 F CA -0.651 57.362 58.000 0.021 0.000 1.003 168 F CB 1.664 40.677 39.000 0.021 0.000 1.267 168 F HN 0.492 nan 8.300 nan 0.000 0.463 169 S N 2.553 118.157 115.700 -0.160 0.000 2.589 169 S HA 0.126 4.596 4.470 -0.000 0.000 0.265 169 S C 1.155 175.705 174.600 -0.083 0.000 1.342 169 S CA 0.078 58.228 58.200 -0.085 0.000 1.005 169 S CB 1.215 64.373 63.200 -0.071 0.000 0.909 169 S HN 0.676 nan 8.310 nan 0.000 0.555 170 T N 2.139 116.693 114.554 0.000 0.000 2.684 170 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 170 T C 2.179 176.880 174.700 0.002 0.000 1.036 170 T CA 1.782 63.899 62.100 0.029 0.000 1.148 170 T CB -1.019 67.868 68.868 0.033 0.000 0.863 170 T HN 0.855 nan 8.240 nan 0.000 0.436 171 A N 1.414 124.222 122.820 -0.021 0.000 1.940 171 A HA 0.108 4.428 4.320 -0.000 0.000 0.219 171 A C 2.649 180.207 177.584 -0.044 0.000 1.176 171 A CA 1.893 53.917 52.037 -0.021 0.000 0.631 171 A CB -1.082 17.914 19.000 -0.006 0.000 0.814 171 A HN 0.528 nan 8.150 nan 0.000 0.446 172 A N -0.250 122.482 122.820 -0.146 0.000 1.933 172 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 172 A C 1.890 179.474 177.584 -0.000 0.000 1.175 172 A CA 1.590 53.495 52.037 -0.220 0.000 0.628 172 A CB -0.497 17.929 19.000 -0.956 0.000 0.814 172 A HN 0.655 nan 8.150 nan 0.000 0.444 173 E N -0.422 119.811 120.200 0.055 0.000 2.085 173 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 173 E C 2.320 179.051 176.600 0.219 0.000 0.994 173 E CA 1.318 57.927 56.400 0.348 0.000 0.801 173 E CB -0.175 29.689 29.700 0.273 0.000 0.743 173 E HN 0.571 nan 8.360 nan 0.000 0.453 174 R N 0.161 120.717 120.500 0.093 0.000 2.092 174 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 174 R C 2.385 178.663 176.300 -0.037 0.000 1.119 174 R CA 0.682 56.795 56.100 0.022 0.000 0.970 174 R CB -0.239 30.055 30.300 -0.010 0.000 0.864 174 R HN 0.093 nan 8.270 nan 0.000 0.440 175 L N -0.418 120.764 121.223 -0.068 0.000 2.044 175 L HA -0.031 4.308 4.340 -0.000 0.000 0.205 175 L C 1.494 178.172 176.870 -0.320 0.000 1.075 175 L CA 1.770 56.435 54.840 -0.291 0.000 0.747 175 L CB -0.139 41.687 42.059 -0.389 0.000 0.903 175 L HN 0.020 nan 8.230 nan 0.000 0.435 176 F N -1.005 119.036 119.950 0.151 0.000 2.698 176 F HA 0.320 4.846 4.527 -0.000 0.000 0.295 176 F C 1.974 177.869 175.800 0.157 0.000 1.124 176 F CA 0.637 58.810 58.000 0.289 0.000 1.426 176 F CB -0.022 39.327 39.000 0.580 0.000 1.120 176 F HN 0.196 nan 8.300 nan 0.000 0.583 177 G N -0.619 108.329 108.800 0.247 0.000 2.241 177 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.244 177 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.244 177 G C -0.032 174.863 174.900 -0.007 0.000 0.998 177 G CA -0.278 44.833 45.100 0.020 0.000 0.621 177 G HN 0.250 nan 8.290 nan 0.000 0.519 178 W N 2.268 123.710 121.300 0.237 0.000 2.316 178 W HA 0.619 5.279 4.660 -0.000 0.000 0.321 178 W C 1.083 177.691 176.519 0.150 0.000 1.203 178 W CA 0.004 57.411 57.345 0.103 0.000 1.214 178 W CB 1.042 30.460 29.460 -0.070 0.000 1.169 178 W HN 0.460 nan 8.180 nan 0.000 0.561 179 S N 0.858 116.741 115.700 0.305 0.000 2.632 179 S HA 0.092 4.562 4.470 -0.000 0.000 0.267 179 S C 1.126 175.830 174.600 0.173 0.000 1.276 179 S CA -0.312 58.029 58.200 0.235 0.000 0.998 179 S CB 1.508 64.798 63.200 0.150 0.000 0.953 179 S HN 0.715 nan 8.310 nan 0.000 0.547 180 E N 0.082 120.414 120.200 0.221 0.000 2.070 180 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 180 E C 1.544 178.164 176.600 0.033 0.000 1.004 180 E CA 1.416 57.926 56.400 0.184 0.000 0.805 180 E CB -0.253 29.564 29.700 0.196 0.000 0.744 180 E HN 0.642 nan 8.360 nan 0.000 0.451 181 L N 1.291 122.539 121.223 0.042 0.000 2.093 181 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 181 L C 2.155 179.009 176.870 -0.026 0.000 1.085 181 L CA 1.697 56.543 54.840 0.011 0.000 0.755 181 L CB -0.598 41.478 42.059 0.029 0.000 0.904 181 L HN 0.188 nan 8.230 nan 0.000 0.435 182 E N -0.782 119.414 120.200 -0.006 0.000 2.028 182 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 182 E C 2.275 178.753 176.600 -0.204 0.000 0.988 182 E CA 1.139 57.531 56.400 -0.013 0.000 0.799 182 E CB -0.289 29.522 29.700 0.184 0.000 0.755 182 E HN 0.475 nan 8.360 nan 0.000 0.447 183 A N 1.744 124.349 122.820 -0.359 0.000 1.877 183 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 183 A C 1.423 178.732 177.584 -0.458 0.000 1.186 183 A CA 0.663 52.287 52.037 -0.689 0.000 0.620 183 A CB -0.745 17.357 19.000 -1.497 0.000 0.822 183 A HN 0.120 nan 8.150 nan 0.000 0.443 184 I N -0.317 120.083 120.570 -0.283 0.000 2.775 184 I HA 0.216 4.385 4.170 -0.000 0.000 0.290 184 I C 1.578 177.616 176.117 -0.132 0.000 1.203 184 I CA 1.292 62.503 61.300 -0.148 0.000 1.433 184 I CB 0.172 38.139 38.000 -0.056 0.000 1.354 184 I HN 0.568 nan 8.210 nan 0.000 0.579 185 G N 3.895 112.635 108.800 -0.100 0.000 2.176 185 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.253 185 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.253 185 G C 0.122 174.950 174.900 -0.119 0.000 0.979 185 G CA -0.396 44.653 45.100 -0.084 0.000 0.641 185 G HN 0.535 nan 8.290 nan 0.000 0.530 186 Q N -0.185 119.506 119.800 -0.182 0.000 2.248 186 Q HA 0.486 4.826 4.340 -0.000 0.000 0.263 186 Q C 0.106 175.992 176.000 -0.190 0.000 1.007 186 Q CA -0.914 54.755 55.803 -0.223 0.000 0.877 186 Q CB 1.166 29.683 28.738 -0.368 0.000 1.315 186 Q HN 0.379 nan 8.270 nan 0.000 0.454 187 N N -0.919 117.677 118.700 -0.174 0.000 2.508 187 N HA 0.002 4.742 4.740 -0.000 0.000 0.264 187 N C 0.899 176.295 175.510 -0.190 0.000 1.216 187 N CA -0.012 52.959 53.050 -0.132 0.000 0.943 187 N CB 0.890 39.314 38.487 -0.104 0.000 1.113 187 N HN 0.339 nan 8.380 nan 0.000 0.447 188 V N 2.749 122.567 119.914 -0.161 0.000 2.720 188 V HA -0.190 3.929 4.120 -0.000 0.000 0.256 188 V C 1.518 177.430 176.094 -0.302 0.000 1.082 188 V CA 2.036 64.198 62.300 -0.229 0.000 1.101 188 V CB -1.092 30.618 31.823 -0.188 0.000 0.693 188 V HN 0.925 nan 8.190 nan 0.000 0.479 189 N N 1.639 120.183 118.700 -0.259 0.000 2.585 189 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 189 N C 1.404 176.811 175.510 -0.171 0.000 1.102 189 N CA 1.920 54.831 53.050 -0.230 0.000 0.920 189 N CB -1.105 37.309 38.487 -0.123 0.000 0.963 189 N HN 0.745 nan 8.380 nan 0.000 0.447 190 I N -3.596 116.847 120.570 -0.213 0.000 3.291 190 I HA 0.100 4.269 4.170 -0.000 0.000 0.279 190 I C 0.909 176.969 176.117 -0.096 0.000 1.294 190 I CA 0.601 61.787 61.300 -0.190 0.000 1.428 190 I CB -0.136 37.629 38.000 -0.392 0.000 1.070 190 I HN 0.005 nan 8.210 nan 0.000 0.478 191 L N 1.926 123.066 121.223 -0.139 0.000 2.628 191 L HA 0.395 4.735 4.340 -0.000 0.000 0.229 191 L C 0.487 177.404 176.870 0.078 0.000 1.137 191 L CA -0.120 54.698 54.840 -0.036 0.000 0.909 191 L CB -0.166 41.674 42.059 -0.366 0.000 1.137 191 L HN 0.410 nan 8.230 nan 0.000 0.470 192 M N -1.454 118.155 119.600 0.016 0.000 2.631 192 M HA 0.709 5.189 4.480 -0.000 0.000 0.288 192 M C -3.033 173.289 176.300 0.038 0.000 1.260 192 M CA -1.815 53.499 55.300 0.023 0.000 0.842 192 M CB 2.559 35.144 32.600 -0.024 0.000 1.743 192 M HN -0.348 nan 8.290 nan 0.000 0.461 193 P HA 0.370 nan 4.420 nan 0.000 0.284 193 P C -1.155 176.166 177.300 0.035 0.000 1.287 193 P CA -0.279 62.847 63.100 0.044 0.000 0.824 193 P CB 1.020 32.747 31.700 0.045 0.000 1.180 194 E N 0.907 121.125 120.200 0.031 0.000 2.374 194 E HA 0.117 4.467 4.350 -0.000 0.000 0.260 194 E C -1.257 175.363 176.600 0.033 0.000 1.101 194 E CA -1.278 55.137 56.400 0.025 0.000 0.907 194 E CB 0.145 29.855 29.700 0.017 0.000 1.014 194 E HN 0.423 nan 8.360 nan 0.000 0.427 195 P HA -0.003 nan 4.420 nan 0.000 0.240 195 P C 0.316 177.636 177.300 0.034 0.000 1.190 195 P CA 0.372 63.489 63.100 0.029 0.000 0.781 195 P CB 0.514 32.235 31.700 0.035 0.000 0.931 196 D N 0.873 121.323 120.400 0.083 0.000 2.123 196 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 196 D C 2.074 178.400 176.300 0.043 0.000 0.992 196 D CA 0.989 55.077 54.000 0.146 0.000 0.833 196 D CB -0.274 40.661 40.800 0.225 0.000 0.954 196 D HN 0.195 nan 8.370 nan 0.000 0.455 197 R N 0.668 121.181 120.500 0.022 0.000 2.115 197 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 197 R C 2.152 178.422 176.300 -0.050 0.000 1.133 197 R CA 2.032 58.123 56.100 -0.015 0.000 0.935 197 R CB -0.171 30.123 30.300 -0.011 0.000 0.853 197 R HN -0.007 nan 8.270 nan 0.000 0.433 198 S N -0.327 115.335 115.700 -0.063 0.000 2.481 198 S HA 0.007 4.477 4.470 -0.000 0.000 0.231 198 S C 1.479 175.985 174.600 -0.157 0.000 0.996 198 S CA 0.872 59.020 58.200 -0.086 0.000 0.942 198 S CB 0.012 63.175 63.200 -0.062 0.000 0.768 198 S HN 0.387 nan 8.310 nan 0.000 0.520 199 R N -0.545 119.799 120.500 -0.260 0.000 2.334 199 R HA 0.235 4.575 4.340 -0.000 0.000 0.212 199 R C 1.793 177.550 176.300 -0.906 0.000 0.897 199 R CA -0.077 55.708 56.100 -0.525 0.000 1.056 199 R CB -0.116 29.834 30.300 -0.583 0.000 1.046 199 R HN 0.418 nan 8.270 nan 0.000 0.513 200 H N 1.804 120.486 119.070 -0.646 0.000 2.352 200 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 200 H C 0.807 175.987 175.328 -0.246 0.000 1.097 200 H CA 1.833 57.628 56.048 -0.422 0.000 1.311 200 H CB 0.402 30.100 29.762 -0.107 0.000 1.377 200 H HN 0.183 nan 8.280 nan 0.000 0.504 201 D N -0.135 120.185 120.400 -0.133 0.000 2.123 201 D HA -0.148 4.491 4.640 -0.000 0.000 0.196 201 D C 2.362 178.580 176.300 -0.137 0.000 0.992 201 D CA 1.698 55.640 54.000 -0.098 0.000 0.833 201 D CB -0.281 40.471 40.800 -0.080 0.000 0.954 201 D HN 0.482 nan 8.370 nan 0.000 0.455 202 S N -0.372 115.209 115.700 -0.200 0.000 2.423 202 S HA -0.149 4.321 4.470 -0.000 0.000 0.231 202 S C 2.171 176.742 174.600 -0.048 0.000 1.014 202 S CA 0.451 58.573 58.200 -0.130 0.000 0.965 202 S CB -0.913 62.204 63.200 -0.138 0.000 0.785 202 S HN 0.439 nan 8.310 nan 0.000 0.495 203 Y N 1.453 121.638 120.300 -0.191 0.000 2.145 203 Y HA -0.047 4.503 4.550 -0.000 0.000 0.286 203 Y C 2.466 178.210 175.900 -0.260 0.000 1.145 203 Y CA 1.010 58.953 58.100 -0.263 0.000 1.148 203 Y CB -0.336 37.864 38.460 -0.434 0.000 0.981 203 Y HN 0.267 nan 8.280 nan 0.000 0.507 204 I N -0.734 119.769 120.570 -0.112 0.000 2.233 204 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 204 I C 2.381 178.491 176.117 -0.011 0.000 1.093 204 I CA 1.056 62.288 61.300 -0.114 0.000 1.380 204 I CB -0.502 37.431 38.000 -0.111 0.000 1.067 204 I HN 0.075 nan 8.210 nan 0.000 0.413 205 S N 0.649 116.340 115.700 -0.016 0.000 2.365 205 S HA -0.262 4.208 4.470 -0.000 0.000 0.225 205 S C 2.082 176.675 174.600 -0.011 0.000 1.039 205 S CA 1.561 59.758 58.200 -0.005 0.000 1.033 205 S CB -0.493 62.692 63.200 -0.025 0.000 0.887 205 S HN 0.376 nan 8.310 nan 0.000 0.447 206 R N -0.196 120.297 120.500 -0.011 0.000 2.096 206 R HA -0.204 4.136 4.340 -0.000 0.000 0.240 206 R C 2.248 178.531 176.300 -0.029 0.000 1.139 206 R CA 1.789 57.876 56.100 -0.021 0.000 0.952 206 R CB -0.534 29.755 30.300 -0.019 0.000 0.854 206 R HN 0.521 nan 8.270 nan 0.000 0.436 207 Y N 1.246 121.466 120.300 -0.133 0.000 2.242 207 Y HA -0.073 4.476 4.550 -0.000 0.000 0.291 207 Y C 2.027 177.897 175.900 -0.050 0.000 1.137 207 Y CA 1.463 59.485 58.100 -0.130 0.000 1.181 207 Y CB -0.036 38.309 38.460 -0.192 0.000 0.989 207 Y HN 0.012 nan 8.280 nan 0.000 0.527 208 R N -0.658 119.762 120.500 -0.133 0.000 2.237 208 R HA -0.093 4.247 4.340 -0.000 0.000 0.219 208 R C 2.027 178.234 176.300 -0.156 0.000 1.080 208 R CA 1.623 57.641 56.100 -0.138 0.000 0.995 208 R CB -0.429 29.883 30.300 0.020 0.000 0.875 208 R HN 0.544 nan 8.270 nan 0.000 0.462 209 T N -2.799 111.674 114.554 -0.136 0.000 3.044 209 T HA -0.054 4.296 4.350 -0.000 0.000 0.237 209 T C 2.157 176.786 174.700 -0.119 0.000 1.001 209 T CA 0.906 62.945 62.100 -0.101 0.000 1.160 209 T CB -0.279 68.554 68.868 -0.059 0.000 0.889 209 T HN 0.206 nan 8.240 nan 0.000 0.442 210 T N 0.245 114.726 114.554 -0.121 0.000 2.904 210 T HA 0.069 4.418 4.350 -0.000 0.000 0.267 210 T C 1.417 176.034 174.700 -0.138 0.000 1.059 210 T CA 1.103 63.146 62.100 -0.096 0.000 1.137 210 T CB -0.927 67.906 68.868 -0.058 0.000 0.879 210 T HN 0.499 nan 8.240 nan 0.000 0.467 211 S N 1.118 116.637 115.700 -0.302 0.000 3.490 211 S HA -0.110 4.359 4.470 -0.000 0.000 0.301 211 S C -0.720 173.832 174.600 -0.079 0.000 1.233 211 S CA 0.687 58.628 58.200 -0.431 0.000 0.914 211 S CB -1.764 61.289 63.200 -0.244 0.000 1.047 211 S HN 0.758 nan 8.310 nan 0.000 0.602 212 D N 2.533 122.966 120.400 0.056 0.000 2.443 212 D HA 0.328 4.967 4.640 -0.000 0.000 0.221 212 D C -1.916 174.559 176.300 0.293 0.000 1.097 212 D CA -1.267 52.837 54.000 0.174 0.000 0.865 212 D CB 1.114 41.984 40.800 0.117 0.000 1.034 212 D HN 0.207 nan 8.370 nan 0.000 0.511 213 P HA 0.099 nan 4.420 nan 0.000 0.271 213 P C 0.010 177.427 177.300 0.196 0.000 1.216 213 P CA 0.032 63.195 63.100 0.106 0.000 0.776 213 P CB 1.501 33.237 31.700 0.060 0.000 0.881 214 H N 1.260 120.256 119.070 -0.124 0.000 3.017 214 H HA 0.297 4.853 4.556 -0.000 0.000 0.255 214 H C 1.386 176.632 175.328 -0.136 0.000 0.990 214 H CA 0.107 56.083 56.048 -0.120 0.000 1.205 214 H CB 0.999 30.666 29.762 -0.159 0.000 1.460 214 H HN 0.280 nan 8.280 nan 0.000 0.478 215 I N 0.447 120.988 120.570 -0.049 0.000 4.398 215 I HA 0.072 4.242 4.170 -0.000 0.000 0.310 215 I C 0.196 176.271 176.117 -0.071 0.000 1.232 215 I CA 0.041 61.293 61.300 -0.079 0.000 1.312 215 I CB 1.166 39.097 38.000 -0.116 0.000 1.347 215 I HN -0.012 nan 8.210 nan 0.000 0.454 216 I N 2.678 123.172 120.570 -0.126 0.000 2.741 216 I HA -0.024 4.146 4.170 -0.000 0.000 0.288 216 I C 1.487 177.602 176.117 -0.004 0.000 1.192 216 I CA 1.178 62.431 61.300 -0.078 0.000 1.426 216 I CB 0.070 37.968 38.000 -0.171 0.000 1.367 216 I HN 0.518 nan 8.210 nan 0.000 0.563 217 G N 5.256 114.079 108.800 0.038 0.000 2.189 217 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.267 217 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.267 217 G C 0.709 175.634 174.900 0.042 0.000 0.975 217 G CA 0.368 45.498 45.100 0.050 0.000 0.644 217 G HN 0.546 nan 8.290 nan 0.000 0.537 218 I N 0.025 120.614 120.570 0.031 0.000 3.366 218 I HA 0.441 4.611 4.170 -0.000 0.000 0.267 218 I C 1.640 177.787 176.117 0.049 0.000 1.149 218 I CA 1.696 63.014 61.300 0.029 0.000 1.436 218 I CB -1.157 36.846 38.000 0.006 0.000 1.379 218 I HN 1.419 nan 8.210 nan 0.000 0.460 219 G N 2.357 111.168 108.800 0.020 0.000 2.690 219 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.686 219 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.686 219 G C -0.389 174.464 174.900 -0.079 0.000 1.277 219 G CA -0.356 44.736 45.100 -0.013 0.000 0.799 219 G HN 0.552 nan 8.290 nan 0.000 0.613 220 R N -0.190 120.146 120.500 -0.272 0.000 2.690 220 R HA 0.570 4.909 4.340 -0.000 0.000 0.269 220 R C -1.119 175.037 176.300 -0.239 0.000 1.037 220 R CA -1.097 54.900 56.100 -0.171 0.000 0.877 220 R CB 1.066 31.295 30.300 -0.119 0.000 1.255 220 R HN 0.668 nan 8.270 nan 0.000 0.467 221 I N 4.367 124.890 120.570 -0.079 0.000 2.321 221 I HA 0.372 4.542 4.170 -0.000 0.000 0.291 221 I C 0.178 176.265 176.117 -0.050 0.000 0.998 221 I CA -0.683 60.595 61.300 -0.036 0.000 1.227 221 I CB 1.541 39.562 38.000 0.035 0.000 1.368 221 I HN 0.427 nan 8.210 nan 0.000 0.466 222 V N 1.841 121.716 119.914 -0.065 0.000 3.119 222 V HA 0.630 4.750 4.120 -0.000 0.000 0.311 222 V C -0.211 175.823 176.094 -0.101 0.000 1.259 222 V CA -0.647 61.614 62.300 -0.064 0.000 1.067 222 V CB 1.852 33.641 31.823 -0.057 0.000 1.123 222 V HN 0.570 nan 8.190 nan 0.000 0.463 223 T N 1.354 115.846 114.554 -0.103 0.000 2.767 223 T HA 0.711 5.061 4.350 -0.000 0.000 0.284 223 T C 0.204 174.755 174.700 -0.247 0.000 0.973 223 T CA 0.337 62.335 62.100 -0.169 0.000 0.996 223 T CB 0.953 69.773 68.868 -0.080 0.000 0.927 223 T HN 1.284 nan 8.240 nan 0.000 0.456 224 G N 1.852 110.300 108.800 -0.585 0.000 2.434 224 G HA2 0.618 4.577 3.960 -0.000 0.000 0.330 224 G HA3 0.618 4.577 3.960 -0.000 0.000 0.330 224 G C -1.035 173.712 174.900 -0.255 0.000 1.155 224 G CA -0.662 44.111 45.100 -0.546 0.000 0.917 224 G HN 0.618 nan 8.290 nan 0.000 0.493 225 K N 0.858 121.362 120.400 0.174 0.000 2.413 225 K HA 0.388 4.707 4.320 -0.000 0.000 0.257 225 K C 0.194 177.109 176.600 0.525 0.000 0.946 225 K CA -0.646 55.818 56.287 0.294 0.000 0.823 225 K CB 1.351 33.972 32.500 0.200 0.000 1.109 225 K HN 0.527 nan 8.250 nan 0.000 0.427 226 R N 1.816 122.595 120.500 0.465 0.000 2.580 226 R HA 0.228 4.568 4.340 -0.000 0.000 0.267 226 R C 1.299 177.745 176.300 0.244 0.000 1.125 226 R CA -0.477 55.857 56.100 0.389 0.000 1.188 226 R CB 0.516 30.924 30.300 0.179 0.000 1.155 226 R HN 0.610 nan 8.270 nan 0.000 0.586 227 R N 0.994 121.505 120.500 0.017 0.000 2.081 227 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 227 R C 0.608 176.811 176.300 -0.161 0.000 1.131 227 R CA 2.269 58.175 56.100 -0.323 0.000 0.960 227 R CB -0.215 29.519 30.300 -0.942 0.000 0.856 227 R HN 0.717 nan 8.270 nan 0.000 0.436 228 D N -1.551 118.790 120.400 -0.099 0.000 2.332 228 D HA 0.092 4.731 4.640 -0.000 0.000 0.244 228 D C 0.969 177.274 176.300 0.009 0.000 1.136 228 D CA 0.698 54.666 54.000 -0.054 0.000 0.884 228 D CB 0.275 41.043 40.800 -0.054 0.000 0.906 228 D HN 0.403 nan 8.370 nan 0.000 0.520 229 G N 0.050 108.883 108.800 0.054 0.000 2.212 229 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.266 229 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.266 229 G C 0.565 175.523 174.900 0.095 0.000 0.978 229 G CA 0.587 45.736 45.100 0.082 0.000 0.632 229 G HN 0.803 nan 8.290 nan 0.000 0.537 230 T N 0.456 115.068 114.554 0.096 0.000 2.884 230 T HA 0.557 4.907 4.350 -0.000 0.000 0.298 230 T C 0.522 175.340 174.700 0.198 0.000 0.998 230 T CA 0.623 62.790 62.100 0.112 0.000 1.124 230 T CB 1.663 70.578 68.868 0.078 0.000 0.931 230 T HN 1.210 nan 8.240 nan 0.000 0.531 231 T N 0.564 115.227 114.554 0.182 0.000 2.943 231 T HA 0.763 5.113 4.350 -0.000 0.000 0.284 231 T C -0.526 174.344 174.700 0.283 0.000 1.015 231 T CA -1.046 61.175 62.100 0.201 0.000 1.042 231 T CB 0.930 69.850 68.868 0.086 0.000 1.055 231 T HN 0.919 nan 8.240 nan 0.000 0.500 232 F N -1.196 118.774 119.950 0.034 0.000 2.678 232 F HA 0.758 5.285 4.527 -0.000 0.000 0.308 232 F C -3.236 172.581 175.800 0.029 0.000 1.118 232 F CA -2.598 55.412 58.000 0.018 0.000 0.959 232 F CB 1.032 40.023 39.000 -0.014 0.000 1.305 232 F HN 0.446 nan 8.300 nan 0.000 0.443 233 P HA 0.429 nan 4.420 nan 0.000 0.279 233 P C -1.320 176.032 177.300 0.087 0.000 1.239 233 P CA -0.203 62.910 63.100 0.022 0.000 0.789 233 P CB 1.729 33.479 31.700 0.084 0.000 0.933 234 M N 0.460 120.061 119.600 0.002 0.000 2.465 234 M HA 0.416 4.896 4.480 -0.000 0.000 0.284 234 M C -0.966 175.382 176.300 0.080 0.000 1.212 234 M CA -0.912 54.445 55.300 0.095 0.000 0.910 234 M CB 2.560 35.201 32.600 0.069 0.000 1.725 234 M HN 0.270 nan 8.290 nan 0.000 0.477 235 H N 2.335 121.437 119.070 0.053 0.000 2.502 235 H HA 0.667 5.223 4.556 -0.000 0.000 0.327 235 H C -2.127 173.244 175.328 0.072 0.000 1.099 235 H CA -0.475 55.594 56.048 0.036 0.000 1.323 235 H CB 1.752 31.523 29.762 0.014 0.000 1.450 235 H HN 0.759 nan 8.280 nan 0.000 0.502 236 L N 3.987 124.906 121.223 -0.507 0.000 2.356 236 L HA 0.340 4.680 4.340 -0.000 0.000 0.277 236 L C -1.057 175.680 176.870 -0.222 0.000 0.996 236 L CA -0.189 54.529 54.840 -0.205 0.000 0.822 236 L CB 1.826 43.819 42.059 -0.110 0.000 1.256 236 L HN 0.467 nan 8.230 nan 0.000 0.413 237 S N 5.715 121.457 115.700 0.070 0.000 2.500 237 S HA 0.741 5.211 4.470 -0.000 0.000 0.301 237 S C -0.615 174.112 174.600 0.210 0.000 1.092 237 S CA -0.441 57.862 58.200 0.171 0.000 1.030 237 S CB 1.351 64.734 63.200 0.306 0.000 1.031 237 S HN 0.500 nan 8.310 nan 0.000 0.483 238 I N 1.853 122.513 120.570 0.151 0.000 2.498 238 I HA 0.610 4.780 4.170 -0.000 0.000 0.290 238 I C 0.380 176.610 176.117 0.187 0.000 1.032 238 I CA -0.633 60.750 61.300 0.139 0.000 1.073 238 I CB 2.181 40.203 38.000 0.036 0.000 1.251 238 I HN 0.729 nan 8.210 nan 0.000 0.426 239 G N 3.665 112.603 108.800 0.231 0.000 2.452 239 G HA2 0.535 4.494 3.960 -0.000 0.000 0.324 239 G HA3 0.535 4.494 3.960 -0.000 0.000 0.324 239 G C -1.387 173.647 174.900 0.223 0.000 1.214 239 G CA -0.373 44.867 45.100 0.233 0.000 0.947 239 G HN 0.639 nan 8.290 nan 0.000 0.478 240 E N 1.322 121.634 120.200 0.186 0.000 2.175 240 E HA 0.649 4.998 4.350 -0.000 0.000 0.278 240 E C -0.345 176.255 176.600 -0.001 0.000 0.969 240 E CA -0.501 55.952 56.400 0.088 0.000 0.796 240 E CB 1.035 30.860 29.700 0.209 0.000 1.104 240 E HN 0.420 nan 8.360 nan 0.000 0.395 241 M N 2.300 121.836 119.600 -0.106 0.000 2.664 241 M HA 0.305 4.785 4.480 -0.000 0.000 0.279 241 M C -1.372 174.902 176.300 -0.044 0.000 1.275 241 M CA -0.894 54.381 55.300 -0.041 0.000 0.829 241 M CB 2.515 35.108 32.600 -0.010 0.000 1.727 241 M HN 0.481 nan 8.290 nan 0.000 0.459 242 Q N 0.163 119.964 119.800 0.002 0.000 2.372 242 Q HA 0.851 5.191 4.340 -0.000 0.000 0.273 242 Q C -1.431 174.591 176.000 0.038 0.000 1.078 242 Q CA -0.799 55.034 55.803 0.050 0.000 0.806 242 Q CB 2.543 31.288 28.738 0.013 0.000 1.332 242 Q HN 0.597 nan 8.270 nan 0.000 0.435 243 S N 0.875 116.632 115.700 0.096 0.000 2.543 243 S HA 0.624 5.094 4.470 -0.000 0.000 0.271 243 S C 0.147 174.789 174.600 0.070 0.000 1.148 243 S CA 0.230 58.417 58.200 -0.021 0.000 0.914 243 S CB 1.314 64.344 63.200 -0.283 0.000 1.096 243 S HN 1.603 nan 8.310 nan 0.000 0.471 244 G N 2.431 111.244 108.800 0.021 0.000 2.305 244 G HA2 -0.001 3.958 3.960 -0.000 0.000 0.287 244 G HA3 -0.001 3.958 3.960 -0.000 0.000 0.287 244 G C 1.361 176.289 174.900 0.046 0.000 1.036 244 G CA 0.966 46.087 45.100 0.035 0.000 0.887 244 G HN 2.272 nan 8.290 nan 0.000 0.505 245 G N -1.665 107.157 108.800 0.035 0.000 2.175 245 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.265 245 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.265 245 G C 0.116 175.027 174.900 0.017 0.000 0.979 245 G CA 1.271 46.383 45.100 0.021 0.000 0.663 245 G HN 1.133 nan 8.290 nan 0.000 0.533 246 E N 0.798 121.031 120.200 0.055 0.000 2.227 246 E HA 0.504 4.853 4.350 -0.000 0.000 0.268 246 E C -2.608 173.976 176.600 -0.027 0.000 0.907 246 E CA -2.280 54.111 56.400 -0.014 0.000 0.786 246 E CB 2.591 32.263 29.700 -0.047 0.000 1.191 246 E HN 0.164 nan 8.360 nan 0.000 0.411 247 P HA 0.142 nan 4.420 nan 0.000 0.279 247 P C -1.406 175.544 177.300 -0.583 0.000 1.239 247 P CA -0.071 62.852 63.100 -0.294 0.000 0.789 247 P CB 0.566 32.106 31.700 -0.266 0.000 0.933 248 Y N 1.255 121.252 120.300 -0.505 0.000 2.512 248 Y HA 0.532 5.082 4.550 -0.000 0.000 0.348 248 Y C -0.126 175.374 175.900 -0.665 0.000 0.990 248 Y CA -0.519 57.334 58.100 -0.411 0.000 1.033 248 Y CB 1.937 40.282 38.460 -0.191 0.000 1.259 248 Y HN 0.209 nan 8.280 nan 0.000 0.461 249 F N 0.465 120.493 119.950 0.130 0.000 2.520 249 F HA 0.604 5.131 4.527 -0.000 0.000 0.322 249 F C -0.172 175.644 175.800 0.026 0.000 1.103 249 F CA -0.790 57.250 58.000 0.067 0.000 0.926 249 F CB 2.273 41.293 39.000 0.034 0.000 1.154 249 F HN 0.230 nan 8.300 nan 0.000 0.453 250 T N 1.816 116.444 114.554 0.124 0.000 2.807 250 T HA 0.629 4.979 4.350 -0.000 0.000 0.279 250 T C -0.039 174.542 174.700 -0.199 0.000 0.993 250 T CA -0.837 61.204 62.100 -0.099 0.000 0.970 250 T CB 1.530 70.274 68.868 -0.206 0.000 0.950 250 T HN 0.826 nan 8.240 nan 0.000 0.441 251 G N 1.986 110.620 108.800 -0.276 0.000 2.478 251 G HA2 0.655 4.615 3.960 -0.000 0.000 0.317 251 G HA3 0.655 4.615 3.960 -0.000 0.000 0.317 251 G C -1.115 173.584 174.900 -0.335 0.000 1.259 251 G CA -0.566 44.419 45.100 -0.193 0.000 0.933 251 G HN 0.586 nan 8.290 nan 0.000 0.478 252 F N 1.793 121.797 119.950 0.090 0.000 2.427 252 F HA 0.505 5.032 4.527 -0.000 0.000 0.346 252 F C 0.236 176.107 175.800 0.117 0.000 1.120 252 F CA -0.834 57.223 58.000 0.095 0.000 1.033 252 F CB 2.416 41.469 39.000 0.088 0.000 1.126 252 F HN 0.157 nan 8.300 nan 0.000 0.462 253 V N 3.584 123.667 119.914 0.281 0.000 2.513 253 V HA 0.605 4.725 4.120 -0.000 0.000 0.299 253 V C -0.588 175.640 176.094 0.223 0.000 1.035 253 V CA -0.864 61.586 62.300 0.249 0.000 0.889 253 V CB 1.965 33.959 31.823 0.286 0.000 0.988 253 V HN 0.628 nan 8.190 nan 0.000 0.440 254 R N 2.810 123.442 120.500 0.221 0.000 2.409 254 R HA 0.419 4.759 4.340 -0.000 0.000 0.313 254 R C -0.801 175.613 176.300 0.190 0.000 0.953 254 R CA -0.441 55.767 56.100 0.179 0.000 0.849 254 R CB 1.081 31.476 30.300 0.159 0.000 1.171 254 R HN 0.731 nan 8.270 nan 0.000 0.458 255 D N 4.296 124.793 120.400 0.163 0.000 2.383 255 D HA 0.068 4.707 4.640 -0.000 0.000 0.252 255 D C 0.059 176.485 176.300 0.211 0.000 1.166 255 D CA 0.082 54.194 54.000 0.187 0.000 0.879 255 D CB 0.854 41.671 40.800 0.029 0.000 1.164 255 D HN 0.687 nan 8.370 nan 0.000 0.462 256 L N 3.321 124.694 121.223 0.249 0.000 2.910 256 L HA 0.089 4.428 4.340 -0.000 0.000 0.252 256 L C 1.935 178.963 176.870 0.264 0.000 1.195 256 L CA -0.214 54.798 54.840 0.288 0.000 1.003 256 L CB 0.135 42.280 42.059 0.143 0.000 1.328 256 L HN 0.370 nan 8.230 nan 0.000 0.540 257 T N 0.121 114.793 114.554 0.196 0.000 2.635 257 T HA -0.277 4.073 4.350 -0.000 0.000 0.267 257 T C 1.722 176.465 174.700 0.072 0.000 1.040 257 T CA 2.158 64.332 62.100 0.123 0.000 1.156 257 T CB 0.076 68.971 68.868 0.045 0.000 0.863 257 T HN 0.363 nan 8.240 nan 0.000 0.430 258 E N 0.300 120.512 120.200 0.021 0.000 2.058 258 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 258 E C 2.127 178.672 176.600 -0.091 0.000 0.997 258 E CA 1.333 57.687 56.400 -0.077 0.000 0.801 258 E CB -0.135 29.458 29.700 -0.178 0.000 0.746 258 E HN 0.633 nan 8.360 nan 0.000 0.450 259 H N -0.035 119.047 119.070 0.021 0.000 2.319 259 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 259 H C 2.170 177.512 175.328 0.023 0.000 1.092 259 H CA 1.783 57.843 56.048 0.021 0.000 1.302 259 H CB -0.224 29.554 29.762 0.026 0.000 1.373 259 H HN 0.382 nan 8.280 nan 0.000 0.497 260 Q N 0.869 120.767 119.800 0.163 0.000 2.119 260 Q HA -0.154 4.186 4.340 -0.000 0.000 0.201 260 Q C 2.171 178.207 176.000 0.061 0.000 0.972 260 Q CA 1.127 56.991 55.803 0.101 0.000 0.847 260 Q CB 0.188 28.985 28.738 0.098 0.000 0.903 260 Q HN 0.554 nan 8.270 nan 0.000 0.433 261 Q N -0.661 119.165 119.800 0.044 0.000 2.050 261 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 261 Q C 2.104 178.111 176.000 0.011 0.000 0.980 261 Q CA 1.920 57.736 55.803 0.021 0.000 0.840 261 Q CB -0.034 28.707 28.738 0.005 0.000 0.898 261 Q HN 0.375 nan 8.270 nan 0.000 0.424 262 T N 1.130 115.685 114.554 0.001 0.000 2.684 262 T HA -0.256 4.094 4.350 -0.000 0.000 0.267 262 T C 1.796 176.503 174.700 0.012 0.000 1.036 262 T CA 1.707 63.804 62.100 -0.004 0.000 1.148 262 T CB -0.275 68.579 68.868 -0.023 0.000 0.863 262 T HN 0.386 nan 8.240 nan 0.000 0.436 263 Q N 0.874 120.692 119.800 0.029 0.000 2.050 263 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 263 Q C 2.449 178.463 176.000 0.024 0.000 0.980 263 Q CA 1.642 57.465 55.803 0.032 0.000 0.840 263 Q CB -0.354 28.412 28.738 0.047 0.000 0.898 263 Q HN 0.519 nan 8.270 nan 0.000 0.424 264 A N 0.829 123.664 122.820 0.025 0.000 1.902 264 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 264 A C 2.127 179.719 177.584 0.014 0.000 1.181 264 A CA 1.557 53.606 52.037 0.020 0.000 0.623 264 A CB -0.590 18.424 19.000 0.022 0.000 0.818 264 A HN 0.366 nan 8.150 nan 0.000 0.443 265 R N 0.175 120.682 120.500 0.011 0.000 2.073 265 R HA -0.009 4.331 4.340 -0.000 0.000 0.234 265 R C 1.885 178.189 176.300 0.006 0.000 1.134 265 R CA 1.735 57.839 56.100 0.006 0.000 0.952 265 R CB -0.967 29.334 30.300 0.002 0.000 0.850 265 R HN 0.500 nan 8.270 nan 0.000 0.433 266 L N 0.304 121.531 121.223 0.007 0.000 2.191 266 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 266 L C 2.659 179.533 176.870 0.008 0.000 1.103 266 L CA 1.658 56.501 54.840 0.006 0.000 0.769 266 L CB -0.430 41.634 42.059 0.008 0.000 0.908 266 L HN 0.437 nan 8.230 nan 0.000 0.438 267 Q N 0.190 119.995 119.800 0.010 0.000 2.123 267 Q HA -0.239 4.101 4.340 -0.000 0.000 0.199 267 Q C 2.089 178.094 176.000 0.008 0.000 0.966 267 Q CA 1.352 57.161 55.803 0.010 0.000 0.845 267 Q CB 0.105 28.851 28.738 0.012 0.000 0.907 267 Q HN 0.469 nan 8.270 nan 0.000 0.439 268 E N -0.345 119.860 120.200 0.008 0.000 2.208 268 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 268 E C 0.174 176.777 176.600 0.005 0.000 0.988 268 E CA 0.162 56.566 56.400 0.006 0.000 0.828 268 E CB 0.222 29.926 29.700 0.006 0.000 0.763 268 E HN 0.301 nan 8.360 nan 0.000 0.478 269 L N 0.000 121.226 121.223 0.004 0.000 2.949 269 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 269 L CA 0.000 54.842 54.840 0.003 0.000 0.813 269 L CB 0.000 42.060 42.059 0.002 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502