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 1dp6_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 0.000 176.376 176.300 0.127 0.000 2.045 154 D CA 0.000 54.071 54.000 0.118 0.000 0.868 154 D CB 0.000 40.888 40.800 0.147 0.000 0.688 155 A N 0.495 123.387 122.820 0.121 0.000 2.454 155 A HA 0.516 4.836 4.320 0.000 0.000 0.260 155 A C -0.109 177.513 177.584 0.064 0.000 1.106 155 A CA 0.161 52.247 52.037 0.082 0.000 0.780 155 A CB -0.121 18.968 19.000 0.149 0.000 1.044 155 A HN 0.448 nan 8.150 nan 0.000 0.498 156 M N 3.637 123.209 119.600 -0.047 0.000 2.321 156 M HA 0.711 5.192 4.480 0.000 0.000 0.315 156 M C -1.787 174.399 176.300 -0.190 0.000 1.052 156 M CA -0.485 54.704 55.300 -0.185 0.000 0.936 156 M CB 1.126 33.630 32.600 -0.160 0.000 1.639 156 M HN 0.605 nan 8.290 nan 0.000 0.433 157 I N 4.314 124.769 120.570 -0.192 0.000 2.619 157 I HA 0.558 4.728 4.170 0.000 0.000 0.292 157 I C -1.221 174.868 176.117 -0.046 0.000 1.100 157 I CA -0.948 60.320 61.300 -0.053 0.000 1.043 157 I CB 2.527 40.525 38.000 -0.004 0.000 1.239 157 I HN 0.384 nan 8.210 nan 0.000 0.420 158 V N 6.137 126.074 119.914 0.038 0.000 2.604 158 V HA 0.586 4.706 4.120 0.000 0.000 0.305 158 V C -0.254 175.929 176.094 0.148 0.000 1.043 158 V CA -0.569 61.776 62.300 0.075 0.000 0.888 158 V CB 2.039 33.893 31.823 0.052 0.000 0.995 158 V HN 0.600 nan 8.190 nan 0.000 0.429 159 I N 0.502 121.200 120.570 0.212 0.000 3.002 159 I HA 0.835 5.005 4.170 0.000 0.000 0.310 159 I C -0.464 175.795 176.117 0.235 0.000 1.087 159 I CA -0.879 60.544 61.300 0.206 0.000 1.017 159 I CB 2.294 40.394 38.000 0.167 0.000 1.226 159 I HN 0.642 nan 8.210 nan 0.000 0.443 160 D N 2.295 122.744 120.400 0.082 0.000 2.507 160 D HA 0.280 4.920 4.640 0.000 0.000 0.280 160 D C 1.300 177.532 176.300 -0.114 0.000 1.219 160 D CA -0.219 53.617 54.000 -0.273 0.000 1.085 160 D CB 0.256 40.870 40.800 -0.309 0.000 1.134 160 D HN 0.751 nan 8.370 nan 0.000 0.583 161 G N -2.134 106.485 108.800 -0.303 0.000 2.625 161 G HA2 -0.163 3.797 3.960 0.000 0.000 0.214 161 G HA3 -0.163 3.797 3.960 0.000 0.000 0.214 161 G C 0.747 175.505 174.900 -0.237 0.000 1.132 161 G CA 0.439 45.428 45.100 -0.186 0.000 0.782 161 G HN 0.499 nan 8.290 nan 0.000 0.538 162 H N -0.495 118.581 119.070 0.010 0.000 2.594 162 H HA 0.232 4.788 4.556 0.000 0.000 0.279 162 H C 2.015 177.354 175.328 0.019 0.000 1.042 162 H CA 0.133 56.185 56.048 0.005 0.000 1.177 162 H CB 0.486 30.236 29.762 -0.019 0.000 1.524 162 H HN 0.361 nan 8.280 nan 0.000 0.537 163 G N 1.241 110.111 108.800 0.117 0.000 2.159 163 G HA2 -0.248 3.712 3.960 0.000 0.000 0.256 163 G HA3 -0.248 3.712 3.960 0.000 0.000 0.256 163 G C 0.176 175.104 174.900 0.047 0.000 0.977 163 G CA -0.046 45.114 45.100 0.099 0.000 0.652 163 G HN 0.202 nan 8.290 nan 0.000 0.531 164 I N 1.493 122.095 120.570 0.054 0.000 2.441 164 I HA 0.320 4.490 4.170 0.000 0.000 0.287 164 I C 1.356 177.486 176.117 0.022 0.000 1.049 164 I CA -1.166 60.142 61.300 0.013 0.000 1.381 164 I CB 0.883 38.900 38.000 0.028 0.000 1.409 164 I HN 0.045 nan 8.210 nan 0.000 0.523 165 I N 6.390 126.942 120.570 -0.030 0.000 2.533 165 I HA -0.036 4.134 4.170 0.000 0.000 0.284 165 I C 1.247 177.378 176.117 0.022 0.000 1.109 165 I CA 0.045 61.338 61.300 -0.013 0.000 1.412 165 I CB 0.622 38.554 38.000 -0.114 0.000 1.396 165 I HN 0.567 nan 8.210 nan 0.000 0.543 166 Q N 5.833 125.682 119.800 0.082 0.000 2.442 166 Q HA 0.397 4.737 4.340 0.000 0.000 0.228 166 Q C -0.100 175.945 176.000 0.075 0.000 0.902 166 Q CA 0.704 56.562 55.803 0.092 0.000 0.933 166 Q CB 0.981 29.811 28.738 0.154 0.000 1.071 166 Q HN 0.566 nan 8.270 nan 0.000 0.562 167 L N -0.126 121.156 121.223 0.098 0.000 2.422 167 L HA 0.511 4.851 4.340 0.000 0.000 0.264 167 L C -1.451 175.544 176.870 0.208 0.000 0.984 167 L CA -0.806 54.100 54.840 0.110 0.000 0.819 167 L CB 2.483 44.572 42.059 0.050 0.000 1.330 167 L HN -0.118 nan 8.230 nan 0.000 0.410 168 F N 1.856 121.810 119.950 0.007 0.000 2.745 168 F HA 0.383 4.910 4.527 0.000 0.000 0.343 168 F C 0.396 176.225 175.800 0.048 0.000 1.196 168 F CA -0.666 57.347 58.000 0.022 0.000 1.021 168 F CB 1.589 40.605 39.000 0.028 0.000 1.297 168 F HN 0.516 nan 8.300 nan 0.000 0.486 169 S N 2.360 117.979 115.700 -0.136 0.000 2.598 169 S HA 0.094 4.564 4.470 0.000 0.000 0.256 169 S C 1.156 175.712 174.600 -0.073 0.000 1.350 169 S CA 0.147 58.304 58.200 -0.073 0.000 0.984 169 S CB 0.873 64.039 63.200 -0.058 0.000 0.930 169 S HN 0.660 nan 8.310 nan 0.000 0.577 170 T N 1.505 116.057 114.554 -0.004 0.000 2.746 170 T HA -0.045 4.305 4.350 0.000 0.000 0.267 170 T C 2.185 176.881 174.700 -0.006 0.000 1.039 170 T CA 1.483 63.596 62.100 0.022 0.000 1.142 170 T CB -0.970 67.916 68.868 0.030 0.000 0.866 170 T HN 0.811 nan 8.240 nan 0.000 0.444 171 A N 1.400 124.206 122.820 -0.023 0.000 1.972 171 A HA 0.164 4.485 4.320 0.000 0.000 0.219 171 A C 2.607 180.161 177.584 -0.051 0.000 1.169 171 A CA 1.734 53.757 52.037 -0.023 0.000 0.635 171 A CB -0.979 18.020 19.000 -0.000 0.000 0.810 171 A HN 0.508 nan 8.150 nan 0.000 0.446 172 A N -0.196 122.529 122.820 -0.157 0.000 1.969 172 A HA -0.141 4.179 4.320 0.000 0.000 0.218 172 A C 1.874 179.406 177.584 -0.087 0.000 1.169 172 A CA 1.521 53.405 52.037 -0.254 0.000 0.635 172 A CB -0.437 17.981 19.000 -0.969 0.000 0.810 172 A HN 0.649 nan 8.150 nan 0.000 0.445 173 E N -0.431 119.759 120.200 -0.017 0.000 2.106 173 E HA -0.162 4.188 4.350 0.000 0.000 0.192 173 E C 2.288 178.991 176.600 0.172 0.000 0.984 173 E CA 0.973 57.543 56.400 0.283 0.000 0.806 173 E CB -0.139 29.701 29.700 0.234 0.000 0.750 173 E HN 0.539 nan 8.360 nan 0.000 0.458 174 R N 0.157 120.692 120.500 0.059 0.000 2.093 174 R HA -0.060 4.280 4.340 0.000 0.000 0.224 174 R C 2.386 178.643 176.300 -0.071 0.000 1.101 174 R CA 0.573 56.670 56.100 -0.005 0.000 0.979 174 R CB -0.257 30.028 30.300 -0.025 0.000 0.877 174 R HN 0.117 nan 8.270 nan 0.000 0.441 175 L N -0.116 121.045 121.223 -0.103 0.000 2.044 175 L HA -0.009 4.331 4.340 0.000 0.000 0.205 175 L C 1.631 178.264 176.870 -0.395 0.000 1.075 175 L CA 1.739 56.376 54.840 -0.338 0.000 0.747 175 L CB -0.197 41.602 42.059 -0.432 0.000 0.903 175 L HN -0.037 nan 8.230 nan 0.000 0.435 176 F N -0.927 119.093 119.950 0.116 0.000 2.569 176 F HA 0.335 4.862 4.527 0.000 0.000 0.295 176 F C 2.013 177.857 175.800 0.074 0.000 1.115 176 F CA 0.715 58.859 58.000 0.241 0.000 1.450 176 F CB -0.000 39.339 39.000 0.566 0.000 1.107 176 F HN 0.218 nan 8.300 nan 0.000 0.563 177 G N -0.899 107.991 108.800 0.151 0.000 2.349 177 G HA2 -0.255 3.705 3.960 0.000 0.000 0.213 177 G HA3 -0.255 3.705 3.960 0.000 0.000 0.213 177 G C -0.051 174.779 174.900 -0.117 0.000 1.044 177 G CA -0.436 44.593 45.100 -0.119 0.000 0.633 177 G HN 0.183 nan 8.290 nan 0.000 0.506 178 W N 3.103 124.539 121.300 0.227 0.000 2.190 178 W HA 0.556 5.216 4.660 0.000 0.000 0.330 178 W C 1.223 177.854 176.519 0.186 0.000 1.299 178 W CA 0.164 57.583 57.345 0.123 0.000 1.215 178 W CB 0.621 30.049 29.460 -0.055 0.000 1.147 178 W HN 0.529 nan 8.180 nan 0.000 0.563 179 S N 0.672 116.562 115.700 0.316 0.000 2.645 179 S HA 0.055 4.525 4.470 0.000 0.000 0.266 179 S C 1.133 175.875 174.600 0.235 0.000 1.258 179 S CA -0.141 58.208 58.200 0.248 0.000 0.990 179 S CB 1.348 64.640 63.200 0.154 0.000 0.967 179 S HN 0.734 nan 8.310 nan 0.000 0.556 180 E N 0.027 120.381 120.200 0.256 0.000 2.106 180 E HA -0.188 4.162 4.350 0.000 0.000 0.192 180 E C 1.713 178.344 176.600 0.050 0.000 0.984 180 E CA 0.825 57.358 56.400 0.223 0.000 0.806 180 E CB -0.285 29.570 29.700 0.259 0.000 0.750 180 E HN 0.549 nan 8.360 nan 0.000 0.458 181 L N 1.534 122.792 121.223 0.059 0.000 2.093 181 L HA -0.110 4.230 4.340 0.000 0.000 0.208 181 L C 2.017 178.879 176.870 -0.013 0.000 1.085 181 L CA 1.822 56.675 54.840 0.022 0.000 0.755 181 L CB -0.264 41.818 42.059 0.039 0.000 0.904 181 L HN 0.152 nan 8.230 nan 0.000 0.435 182 E N -1.003 119.204 120.200 0.012 0.000 2.072 182 E HA -0.154 4.196 4.350 0.000 0.000 0.190 182 E C 2.171 178.665 176.600 -0.177 0.000 0.982 182 E CA 1.002 57.405 56.400 0.005 0.000 0.803 182 E CB -0.209 29.613 29.700 0.205 0.000 0.755 182 E HN 0.604 nan 8.360 nan 0.000 0.453 183 A N 1.351 123.985 122.820 -0.311 0.000 1.872 183 A HA -0.046 4.274 4.320 0.000 0.000 0.214 183 A C 1.303 178.630 177.584 -0.429 0.000 1.187 183 A CA 0.362 52.010 52.037 -0.647 0.000 0.614 183 A CB -0.454 17.687 19.000 -1.431 0.000 0.826 183 A HN 0.096 nan 8.150 nan 0.000 0.442 184 I N 0.067 120.486 120.570 -0.252 0.000 2.741 184 I HA 0.223 4.394 4.170 0.000 0.000 0.288 184 I C 1.546 177.589 176.117 -0.123 0.000 1.192 184 I CA 1.262 62.483 61.300 -0.133 0.000 1.426 184 I CB 0.179 38.151 38.000 -0.046 0.000 1.367 184 I HN 0.556 nan 8.210 nan 0.000 0.563 185 G N 4.007 112.746 108.800 -0.102 0.000 2.213 185 G HA2 -0.181 3.779 3.960 0.000 0.000 0.236 185 G HA3 -0.181 3.779 3.960 0.000 0.000 0.236 185 G C 0.215 175.038 174.900 -0.129 0.000 0.991 185 G CA -0.514 44.533 45.100 -0.089 0.000 0.629 185 G HN 0.518 nan 8.290 nan 0.000 0.517 186 Q N 0.401 120.080 119.800 -0.203 0.000 2.227 186 Q HA 0.441 4.781 4.340 0.000 0.000 0.245 186 Q C 0.292 176.168 176.000 -0.207 0.000 0.926 186 Q CA -0.657 54.998 55.803 -0.247 0.000 0.895 186 Q CB 1.122 29.614 28.738 -0.409 0.000 1.230 186 Q HN 0.491 nan 8.270 nan 0.000 0.450 187 N N -0.773 117.819 118.700 -0.179 0.000 2.482 187 N HA -0.030 4.710 4.740 0.000 0.000 0.260 187 N C 0.952 176.344 175.510 -0.197 0.000 1.236 187 N CA -0.072 52.896 53.050 -0.136 0.000 0.938 187 N CB 0.796 39.222 38.487 -0.102 0.000 1.128 187 N HN 0.338 nan 8.380 nan 0.000 0.448 188 V N 2.353 122.161 119.914 -0.177 0.000 2.759 188 V HA -0.179 3.941 4.120 0.000 0.000 0.256 188 V C 1.614 177.516 176.094 -0.320 0.000 1.080 188 V CA 2.012 64.165 62.300 -0.245 0.000 1.101 188 V CB -1.087 30.611 31.823 -0.208 0.000 0.698 188 V HN 0.926 nan 8.190 nan 0.000 0.477 189 N N 1.794 120.318 118.700 -0.293 0.000 2.513 189 N HA -0.199 4.542 4.740 0.000 0.000 0.187 189 N C 1.417 176.830 175.510 -0.162 0.000 1.056 189 N CA 2.073 54.977 53.050 -0.243 0.000 0.907 189 N CB -1.155 37.253 38.487 -0.133 0.000 0.954 189 N HN 0.738 nan 8.380 nan 0.000 0.445 190 I N -3.543 116.909 120.570 -0.197 0.000 3.291 190 I HA 0.103 4.273 4.170 0.000 0.000 0.279 190 I C 0.904 176.992 176.117 -0.048 0.000 1.294 190 I CA 0.712 61.914 61.300 -0.163 0.000 1.428 190 I CB -0.141 37.639 38.000 -0.368 0.000 1.070 190 I HN -0.001 nan 8.210 nan 0.000 0.478 191 L N 1.838 123.007 121.223 -0.089 0.000 2.700 191 L HA 0.435 4.775 4.340 0.000 0.000 0.234 191 L C 0.314 177.260 176.870 0.127 0.000 1.156 191 L CA -0.158 54.698 54.840 0.027 0.000 0.946 191 L CB -0.096 41.758 42.059 -0.342 0.000 1.216 191 L HN 0.405 nan 8.230 nan 0.000 0.493 192 M N -1.880 117.755 119.600 0.058 0.000 2.531 192 M HA 0.689 5.170 4.480 0.000 0.000 0.286 192 M C -3.055 173.283 176.300 0.062 0.000 1.232 192 M CA -1.753 53.580 55.300 0.055 0.000 0.877 192 M CB 2.652 35.252 32.600 0.000 0.000 1.726 192 M HN -0.347 nan 8.290 nan 0.000 0.463 193 P HA 0.300 nan 4.420 nan 0.000 0.278 193 P C -1.092 176.240 177.300 0.053 0.000 1.266 193 P CA -0.155 62.983 63.100 0.063 0.000 0.807 193 P CB 0.738 32.477 31.700 0.064 0.000 1.094 194 E N 0.965 121.193 120.200 0.046 0.000 2.374 194 E HA 0.115 4.465 4.350 0.000 0.000 0.260 194 E C -1.182 175.445 176.600 0.045 0.000 1.101 194 E CA -1.348 55.076 56.400 0.040 0.000 0.907 194 E CB 0.135 29.852 29.700 0.029 0.000 1.014 194 E HN 0.417 nan 8.360 nan 0.000 0.427 195 P HA -0.080 nan 4.420 nan 0.000 0.225 195 P C 0.386 177.723 177.300 0.062 0.000 1.156 195 P CA 0.642 63.769 63.100 0.046 0.000 0.787 195 P CB 0.432 32.162 31.700 0.049 0.000 0.802 196 D N 0.623 121.091 120.400 0.113 0.000 2.116 196 D HA -0.194 4.446 4.640 0.000 0.000 0.193 196 D C 2.083 178.455 176.300 0.119 0.000 0.998 196 D CA 1.047 55.165 54.000 0.198 0.000 0.836 196 D CB -0.489 40.449 40.800 0.230 0.000 0.951 196 D HN 0.207 nan 8.370 nan 0.000 0.449 197 R N 0.517 121.056 120.500 0.065 0.000 2.133 197 R HA -0.169 4.171 4.340 0.000 0.000 0.245 197 R C 2.165 178.458 176.300 -0.010 0.000 1.137 197 R CA 2.037 58.149 56.100 0.020 0.000 0.947 197 R CB -0.150 30.156 30.300 0.009 0.000 0.865 197 R HN 0.041 nan 8.270 nan 0.000 0.437 198 S N -0.361 115.320 115.700 -0.031 0.000 2.436 198 S HA 0.034 4.504 4.470 0.000 0.000 0.228 198 S C 1.727 176.248 174.600 -0.132 0.000 1.014 198 S CA 0.660 58.823 58.200 -0.062 0.000 0.950 198 S CB -0.001 63.170 63.200 -0.048 0.000 0.784 198 S HN 0.379 nan 8.310 nan 0.000 0.504 199 R N 0.185 120.565 120.500 -0.200 0.000 2.119 199 R HA 0.052 4.392 4.340 0.000 0.000 0.222 199 R C 2.144 177.941 176.300 -0.839 0.000 1.088 199 R CA 0.621 56.416 56.100 -0.508 0.000 0.984 199 R CB -0.379 29.592 30.300 -0.548 0.000 0.884 199 R HN 0.459 nan 8.270 nan 0.000 0.447 200 H N 1.478 120.232 119.070 -0.527 0.000 2.292 200 H HA -0.206 4.351 4.556 0.000 0.000 0.292 200 H C 1.083 176.293 175.328 -0.197 0.000 1.100 200 H CA 2.190 58.087 56.048 -0.251 0.000 1.238 200 H CB 0.122 29.867 29.762 -0.027 0.000 1.355 200 H HN 0.129 nan 8.280 nan 0.000 0.484 201 D N -0.553 119.813 120.400 -0.058 0.000 2.182 201 D HA -0.128 4.512 4.640 0.000 0.000 0.201 201 D C 2.407 178.632 176.300 -0.124 0.000 0.986 201 D CA 1.489 55.458 54.000 -0.052 0.000 0.847 201 D CB -0.271 40.510 40.800 -0.032 0.000 0.942 201 D HN 0.502 nan 8.370 nan 0.000 0.467 202 S N -1.088 114.470 115.700 -0.237 0.000 2.436 202 S HA -0.105 4.365 4.470 0.000 0.000 0.228 202 S C 2.108 176.632 174.600 -0.126 0.000 1.014 202 S CA 0.260 58.346 58.200 -0.189 0.000 0.950 202 S CB -0.765 62.309 63.200 -0.210 0.000 0.784 202 S HN 0.419 nan 8.310 nan 0.000 0.504 203 Y N 1.693 121.887 120.300 -0.178 0.000 2.114 203 Y HA -0.007 4.543 4.550 0.000 0.000 0.284 203 Y C 2.499 178.251 175.900 -0.247 0.000 1.143 203 Y CA 0.949 58.899 58.100 -0.251 0.000 1.135 203 Y CB -0.427 37.800 38.460 -0.390 0.000 0.980 203 Y HN 0.209 nan 8.280 nan 0.000 0.499 204 I N -0.485 120.012 120.570 -0.121 0.000 2.179 204 I HA -0.334 3.837 4.170 0.000 0.000 0.242 204 I C 2.433 178.538 176.117 -0.021 0.000 1.088 204 I CA 1.307 62.538 61.300 -0.115 0.000 1.357 204 I CB -0.519 37.414 38.000 -0.113 0.000 1.051 204 I HN 0.119 nan 8.210 nan 0.000 0.409 205 S N 0.306 115.992 115.700 -0.023 0.000 2.365 205 S HA -0.245 4.225 4.470 0.000 0.000 0.225 205 S C 2.103 176.692 174.600 -0.018 0.000 1.039 205 S CA 1.358 59.550 58.200 -0.012 0.000 1.033 205 S CB -0.409 62.779 63.200 -0.019 0.000 0.887 205 S HN 0.351 nan 8.310 nan 0.000 0.447 206 R N -0.302 120.188 120.500 -0.017 0.000 2.080 206 R HA -0.180 4.160 4.340 0.000 0.000 0.236 206 R C 2.238 178.528 176.300 -0.016 0.000 1.137 206 R CA 1.822 57.907 56.100 -0.024 0.000 0.943 206 R CB -0.658 29.619 30.300 -0.039 0.000 0.846 206 R HN 0.495 nan 8.270 nan 0.000 0.431 207 Y N 1.435 121.650 120.300 -0.141 0.000 2.165 207 Y HA -0.189 4.361 4.550 0.000 0.000 0.286 207 Y C 2.279 178.154 175.900 -0.041 0.000 1.155 207 Y CA 1.721 59.749 58.100 -0.120 0.000 1.164 207 Y CB -0.175 38.192 38.460 -0.155 0.000 0.978 207 Y HN 0.039 nan 8.280 nan 0.000 0.513 208 R N -0.924 119.480 120.500 -0.161 0.000 2.092 208 R HA -0.104 4.237 4.340 0.000 0.000 0.231 208 R C 2.169 178.367 176.300 -0.170 0.000 1.119 208 R CA 1.902 57.883 56.100 -0.199 0.000 0.970 208 R CB -0.746 29.517 30.300 -0.061 0.000 0.864 208 R HN 0.503 nan 8.270 nan 0.000 0.440 209 T N -1.792 112.697 114.554 -0.108 0.000 2.942 209 T HA -0.072 4.278 4.350 0.000 0.000 0.265 209 T C 2.019 176.670 174.700 -0.083 0.000 1.062 209 T CA 1.457 63.510 62.100 -0.078 0.000 1.139 209 T CB -0.185 68.656 68.868 -0.045 0.000 0.883 209 T HN 0.330 nan 8.240 nan 0.000 0.468 210 T N -1.576 112.920 114.554 -0.095 0.000 3.040 210 T HA 0.246 4.596 4.350 0.000 0.000 0.252 210 T C 1.328 175.973 174.700 -0.091 0.000 1.064 210 T CA 0.562 62.622 62.100 -0.067 0.000 1.110 210 T CB -0.442 68.411 68.868 -0.025 0.000 0.921 210 T HN 0.292 nan 8.240 nan 0.000 0.480 211 S N 1.189 116.761 115.700 -0.214 0.000 3.382 211 S HA -0.111 4.359 4.470 0.000 0.000 0.293 211 S C -0.735 173.840 174.600 -0.041 0.000 1.262 211 S CA 0.817 58.859 58.200 -0.262 0.000 0.969 211 S CB -1.488 61.625 63.200 -0.145 0.000 1.136 211 S HN 0.752 nan 8.310 nan 0.000 0.635 212 D N 2.150 122.596 120.400 0.076 0.000 2.392 212 D HA 0.364 5.004 4.640 0.000 0.000 0.228 212 D C -1.951 174.600 176.300 0.419 0.000 1.074 212 D CA -1.279 52.849 54.000 0.214 0.000 0.838 212 D CB 1.337 42.229 40.800 0.153 0.000 1.067 212 D HN 0.187 nan 8.370 nan 0.000 0.511 213 P HA 0.155 nan 4.420 nan 0.000 0.274 213 P C -0.009 177.425 177.300 0.224 0.000 1.231 213 P CA -0.054 63.160 63.100 0.190 0.000 0.790 213 P CB 1.873 33.639 31.700 0.109 0.000 0.951 214 H N 1.164 120.133 119.070 -0.168 0.000 2.573 214 H HA 0.127 4.684 4.556 0.000 0.000 0.236 214 H C 1.110 176.344 175.328 -0.157 0.000 0.907 214 H CA 0.333 56.300 56.048 -0.135 0.000 1.058 214 H CB 0.717 30.389 29.762 -0.150 0.000 1.417 214 H HN 0.275 nan 8.280 nan 0.000 0.425 215 I N -1.328 119.191 120.570 -0.084 0.000 4.442 215 I HA 0.246 4.417 4.170 0.000 0.000 0.331 215 I C -0.272 175.775 176.117 -0.118 0.000 1.364 215 I CA -0.320 60.914 61.300 -0.109 0.000 1.207 215 I CB 0.297 38.220 38.000 -0.129 0.000 1.298 215 I HN -0.093 nan 8.210 nan 0.000 0.463 216 I N 3.688 124.155 120.570 -0.170 0.000 2.598 216 I HA 0.293 4.463 4.170 0.000 0.000 0.284 216 I C 1.629 177.735 176.117 -0.018 0.000 1.140 216 I CA 1.305 62.539 61.300 -0.110 0.000 1.420 216 I CB -0.291 37.605 38.000 -0.174 0.000 1.387 216 I HN 0.664 nan 8.210 nan 0.000 0.553 217 G N 6.200 115.018 108.800 0.029 0.000 2.179 217 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 217 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 217 G C 0.275 175.192 174.900 0.029 0.000 0.977 217 G CA -0.159 44.967 45.100 0.044 0.000 0.641 217 G HN 0.515 nan 8.290 nan 0.000 0.533 218 I N 0.454 121.029 120.570 0.007 0.000 2.707 218 I HA 0.640 4.811 4.170 0.000 0.000 0.309 218 I C 0.822 176.935 176.117 -0.006 0.000 1.001 218 I CA -0.543 60.755 61.300 -0.004 0.000 1.129 218 I CB 2.031 40.011 38.000 -0.034 0.000 1.308 218 I HN 0.119 nan 8.210 nan 0.000 0.466 219 G N 3.310 112.109 108.800 -0.001 0.000 2.557 219 G HA2 0.722 4.682 3.960 0.000 0.000 0.310 219 G HA3 0.722 4.682 3.960 0.000 0.000 0.310 219 G C -1.022 173.775 174.900 -0.172 0.000 1.328 219 G CA -0.455 44.604 45.100 -0.069 0.000 0.945 219 G HN 0.570 nan 8.290 nan 0.000 0.494 220 R N 1.283 121.558 120.500 -0.375 0.000 2.869 220 R HA 0.710 5.050 4.340 0.000 0.000 0.263 220 R C -0.908 175.225 176.300 -0.280 0.000 1.066 220 R CA -1.203 54.755 56.100 -0.237 0.000 0.960 220 R CB 0.838 31.060 30.300 -0.130 0.000 1.221 220 R HN 0.342 nan 8.270 nan 0.000 0.474 221 I N 1.483 121.984 120.570 -0.115 0.000 2.377 221 I HA 0.639 4.809 4.170 0.000 0.000 0.293 221 I C -0.110 175.964 176.117 -0.072 0.000 0.987 221 I CA -1.068 60.190 61.300 -0.071 0.000 1.185 221 I CB 1.661 39.661 38.000 -0.000 0.000 1.341 221 I HN 0.550 nan 8.210 nan 0.000 0.455 222 V N 1.517 121.381 119.914 -0.083 0.000 3.182 222 V HA 0.618 4.738 4.120 0.000 0.000 0.308 222 V C -0.394 175.626 176.094 -0.122 0.000 1.240 222 V CA -0.644 61.606 62.300 -0.082 0.000 1.063 222 V CB 1.912 33.690 31.823 -0.075 0.000 1.076 222 V HN 0.629 nan 8.190 nan 0.000 0.446 223 T N 1.679 116.166 114.554 -0.112 0.000 2.744 223 T HA 0.721 5.071 4.350 0.000 0.000 0.291 223 T C 0.334 174.903 174.700 -0.218 0.000 0.957 223 T CA 0.373 62.374 62.100 -0.165 0.000 1.002 223 T CB 0.884 69.713 68.868 -0.065 0.000 0.919 223 T HN 1.313 nan 8.240 nan 0.000 0.468 224 G N 1.731 110.218 108.800 -0.521 0.000 2.531 224 G HA2 0.655 4.615 3.960 0.000 0.000 0.313 224 G HA3 0.655 4.615 3.960 0.000 0.000 0.313 224 G C -1.010 173.866 174.900 -0.040 0.000 1.238 224 G CA -0.723 44.178 45.100 -0.332 0.000 0.994 224 G HN 0.641 nan 8.290 nan 0.000 0.493 225 K N 0.119 120.731 120.400 0.353 0.000 2.541 225 K HA 0.343 4.663 4.320 0.000 0.000 0.250 225 K C 0.004 176.948 176.600 0.573 0.000 0.950 225 K CA -0.632 55.898 56.287 0.405 0.000 0.805 225 K CB 1.604 34.255 32.500 0.252 0.000 1.166 225 K HN 0.549 nan 8.250 nan 0.000 0.430 226 R N 1.714 122.491 120.500 0.461 0.000 2.652 226 R HA 0.213 4.553 4.340 0.000 0.000 0.271 226 R C 1.364 177.779 176.300 0.191 0.000 1.129 226 R CA -0.402 55.889 56.100 0.318 0.000 1.200 226 R CB 0.425 30.762 30.300 0.062 0.000 1.146 226 R HN 0.612 nan 8.270 nan 0.000 0.581 227 R N 1.047 121.502 120.500 -0.076 0.000 2.083 227 R HA -0.175 4.165 4.340 0.000 0.000 0.237 227 R C 1.045 177.240 176.300 -0.174 0.000 1.137 227 R CA 2.376 58.228 56.100 -0.414 0.000 0.951 227 R CB -0.331 29.402 30.300 -0.946 0.000 0.851 227 R HN 0.741 nan 8.270 nan 0.000 0.434 228 D N -1.445 118.884 120.400 -0.119 0.000 2.392 228 D HA 0.016 4.656 4.640 0.000 0.000 0.228 228 D C 1.095 177.400 176.300 0.008 0.000 1.003 228 D CA 0.971 54.936 54.000 -0.058 0.000 0.917 228 D CB -0.020 40.745 40.800 -0.059 0.000 0.890 228 D HN 0.493 nan 8.370 nan 0.000 0.532 229 G N -0.232 108.602 108.800 0.057 0.000 2.176 229 G HA2 -0.284 3.676 3.960 0.000 0.000 0.253 229 G HA3 -0.284 3.676 3.960 0.000 0.000 0.253 229 G C 0.502 175.461 174.900 0.098 0.000 0.979 229 G CA 0.491 45.645 45.100 0.091 0.000 0.641 229 G HN 0.822 nan 8.290 nan 0.000 0.530 230 T N 0.548 115.155 114.554 0.089 0.000 2.907 230 T HA 0.555 4.905 4.350 0.000 0.000 0.298 230 T C 0.599 175.411 174.700 0.187 0.000 1.017 230 T CA 0.618 62.779 62.100 0.101 0.000 1.118 230 T CB 1.554 70.459 68.868 0.062 0.000 0.948 230 T HN 1.031 nan 8.240 nan 0.000 0.531 231 T N 0.843 115.505 114.554 0.181 0.000 2.934 231 T HA 0.713 5.064 4.350 0.000 0.000 0.283 231 T C -0.407 174.482 174.700 0.315 0.000 1.005 231 T CA -1.016 61.219 62.100 0.225 0.000 1.041 231 T CB 0.680 69.619 68.868 0.117 0.000 1.042 231 T HN 0.880 nan 8.240 nan 0.000 0.505 232 F N -1.201 118.773 119.950 0.040 0.000 2.654 232 F HA 0.722 5.249 4.527 0.000 0.000 0.308 232 F C -3.249 172.571 175.800 0.033 0.000 1.108 232 F CA -2.751 55.262 58.000 0.022 0.000 0.957 232 F CB 1.277 40.270 39.000 -0.012 0.000 1.309 232 F HN 0.380 nan 8.300 nan 0.000 0.446 233 P HA 0.405 nan 4.420 nan 0.000 0.279 233 P C -1.310 175.966 177.300 -0.040 0.000 1.239 233 P CA -0.230 62.842 63.100 -0.047 0.000 0.789 233 P CB 1.675 33.401 31.700 0.044 0.000 0.933 234 M N 0.498 120.030 119.600 -0.113 0.000 2.470 234 M HA 0.416 4.897 4.480 0.000 0.000 0.285 234 M C -0.738 175.575 176.300 0.021 0.000 1.213 234 M CA -0.899 54.395 55.300 -0.011 0.000 0.901 234 M CB 2.577 35.115 32.600 -0.102 0.000 1.718 234 M HN 0.260 nan 8.290 nan 0.000 0.469 235 H N 2.733 121.811 119.070 0.013 0.000 2.620 235 H HA 0.624 5.180 4.556 0.000 0.000 0.313 235 H C -2.130 173.228 175.328 0.051 0.000 1.075 235 H CA -0.356 55.698 56.048 0.010 0.000 1.397 235 H CB 1.474 31.232 29.762 -0.007 0.000 1.446 235 H HN 0.743 nan 8.280 nan 0.000 0.493 236 L N 4.109 125.108 121.223 -0.374 0.000 2.362 236 L HA 0.348 4.688 4.340 0.000 0.000 0.275 236 L C -0.985 175.774 176.870 -0.185 0.000 0.998 236 L CA -0.254 54.500 54.840 -0.144 0.000 0.820 236 L CB 2.095 44.107 42.059 -0.077 0.000 1.270 236 L HN 0.492 nan 8.230 nan 0.000 0.415 237 S N 5.415 121.142 115.700 0.044 0.000 2.594 237 S HA 0.750 5.220 4.470 0.000 0.000 0.296 237 S C -1.005 173.702 174.600 0.178 0.000 1.124 237 S CA -0.669 57.598 58.200 0.113 0.000 1.011 237 S CB 0.620 63.958 63.200 0.230 0.000 1.016 237 S HN 0.470 nan 8.310 nan 0.000 0.485 238 I N 3.806 124.447 120.570 0.118 0.000 2.404 238 I HA 0.508 4.678 4.170 0.000 0.000 0.293 238 I C 0.826 177.053 176.117 0.184 0.000 0.992 238 I CA -0.504 60.877 61.300 0.135 0.000 1.149 238 I CB 1.073 39.103 38.000 0.049 0.000 1.315 238 I HN 0.730 nan 8.210 nan 0.000 0.446 239 G N 4.355 113.300 108.800 0.242 0.000 2.452 239 G HA2 0.513 4.473 3.960 0.000 0.000 0.324 239 G HA3 0.513 4.473 3.960 0.000 0.000 0.324 239 G C -1.023 174.025 174.900 0.248 0.000 1.214 239 G CA -0.410 44.831 45.100 0.235 0.000 0.947 239 G HN 0.642 nan 8.290 nan 0.000 0.478 240 E N 1.667 121.983 120.200 0.194 0.000 2.166 240 E HA 0.614 4.964 4.350 0.000 0.000 0.275 240 E C -0.392 176.200 176.600 -0.012 0.000 0.941 240 E CA -0.490 55.956 56.400 0.077 0.000 0.784 240 E CB 1.164 30.975 29.700 0.185 0.000 1.115 240 E HN 0.416 nan 8.360 nan 0.000 0.399 241 M N 1.946 121.479 119.600 -0.111 0.000 2.719 241 M HA 0.408 4.888 4.480 0.000 0.000 0.291 241 M C -0.795 175.475 176.300 -0.050 0.000 1.264 241 M CA -0.969 54.309 55.300 -0.037 0.000 0.811 241 M CB 2.507 35.112 32.600 0.008 0.000 1.756 241 M HN 0.339 nan 8.290 nan 0.000 0.464 242 Q N 0.593 120.400 119.800 0.011 0.000 2.397 242 Q HA 0.708 5.048 4.340 0.000 0.000 0.275 242 Q C -1.645 174.400 176.000 0.075 0.000 1.090 242 Q CA -0.442 55.389 55.803 0.046 0.000 0.809 242 Q CB 2.702 31.443 28.738 0.005 0.000 1.362 242 Q HN 0.736 nan 8.270 nan 0.000 0.431 243 S N -0.830 114.955 115.700 0.141 0.000 2.582 243 S HA 0.482 4.952 4.470 0.000 0.000 0.287 243 S C 0.010 174.687 174.600 0.129 0.000 1.146 243 S CA 0.468 58.708 58.200 0.067 0.000 0.941 243 S CB 0.846 63.981 63.200 -0.109 0.000 1.115 243 S HN 0.932 nan 8.310 nan 0.000 0.458 244 G N 2.522 111.357 108.800 0.059 0.000 2.258 244 G HA2 0.023 3.983 3.960 0.000 0.000 0.274 244 G HA3 0.023 3.983 3.960 0.000 0.000 0.274 244 G C 1.473 176.406 174.900 0.056 0.000 1.021 244 G CA 1.228 46.362 45.100 0.057 0.000 0.798 244 G HN 2.303 nan 8.290 nan 0.000 0.507 245 G N -1.732 107.093 108.800 0.042 0.000 2.199 245 G HA2 -0.221 3.739 3.960 0.000 0.000 0.254 245 G HA3 -0.221 3.739 3.960 0.000 0.000 0.254 245 G C 0.115 175.013 174.900 -0.003 0.000 0.982 245 G CA 1.067 46.177 45.100 0.016 0.000 0.632 245 G HN 1.081 nan 8.290 nan 0.000 0.529 246 E N 1.477 121.688 120.200 0.018 0.000 2.221 246 E HA 0.529 4.879 4.350 0.000 0.000 0.268 246 E C -2.543 173.963 176.600 -0.155 0.000 0.933 246 E CA -2.140 54.202 56.400 -0.095 0.000 0.809 246 E CB 2.433 32.040 29.700 -0.155 0.000 1.190 246 E HN 0.180 nan 8.360 nan 0.000 0.406 247 P HA 0.165 nan 4.420 nan 0.000 0.282 247 P C -1.401 175.486 177.300 -0.688 0.000 1.249 247 P CA -0.109 62.751 63.100 -0.401 0.000 0.806 247 P CB 0.668 32.147 31.700 -0.368 0.000 0.984 248 Y N 0.766 120.758 120.300 -0.514 0.000 2.605 248 Y HA 0.590 5.140 4.550 0.000 0.000 0.343 248 Y C -0.213 175.322 175.900 -0.608 0.000 1.036 248 Y CA -0.510 57.373 58.100 -0.361 0.000 1.065 248 Y CB 2.009 40.374 38.460 -0.157 0.000 1.288 248 Y HN 0.199 nan 8.280 nan 0.000 0.481 249 F N 0.001 120.051 119.950 0.167 0.000 2.561 249 F HA 0.528 5.055 4.527 0.000 0.000 0.313 249 F C -0.439 175.394 175.800 0.054 0.000 1.126 249 F CA -0.830 57.228 58.000 0.097 0.000 0.918 249 F CB 2.366 41.405 39.000 0.066 0.000 1.199 249 F HN 0.213 nan 8.300 nan 0.000 0.444 250 T N 1.783 116.444 114.554 0.178 0.000 2.794 250 T HA 0.641 4.991 4.350 0.000 0.000 0.280 250 T C 0.006 174.644 174.700 -0.103 0.000 0.987 250 T CA -0.809 61.267 62.100 -0.040 0.000 0.993 250 T CB 1.551 70.335 68.868 -0.139 0.000 0.939 250 T HN 0.822 nan 8.240 nan 0.000 0.449 251 G N 1.884 110.550 108.800 -0.223 0.000 2.478 251 G HA2 0.649 4.609 3.960 0.000 0.000 0.317 251 G HA3 0.649 4.609 3.960 0.000 0.000 0.317 251 G C -1.162 173.561 174.900 -0.296 0.000 1.259 251 G CA -0.551 44.470 45.100 -0.131 0.000 0.933 251 G HN 0.594 nan 8.290 nan 0.000 0.478 252 F N 1.984 121.990 119.950 0.093 0.000 2.411 252 F HA 0.518 5.045 4.527 0.000 0.000 0.352 252 F C 0.265 176.139 175.800 0.124 0.000 1.123 252 F CA -0.702 57.358 58.000 0.099 0.000 1.044 252 F CB 2.392 41.447 39.000 0.091 0.000 1.135 252 F HN 0.187 nan 8.300 nan 0.000 0.461 253 V N 2.628 122.707 119.914 0.276 0.000 2.715 253 V HA 0.932 5.052 4.120 0.000 0.000 0.310 253 V C -0.199 176.037 176.094 0.236 0.000 1.054 253 V CA -1.000 61.453 62.300 0.254 0.000 0.928 253 V CB 1.693 33.698 31.823 0.303 0.000 1.007 253 V HN 0.732 nan 8.190 nan 0.000 0.437 254 R N 1.083 121.719 120.500 0.226 0.000 2.502 254 R HA 0.588 4.928 4.340 0.000 0.000 0.300 254 R C -0.822 175.590 176.300 0.188 0.000 0.984 254 R CA -0.791 55.416 56.100 0.178 0.000 0.882 254 R CB 1.038 31.424 30.300 0.143 0.000 1.180 254 R HN 0.846 nan 8.270 nan 0.000 0.444 255 D N 1.824 122.327 120.400 0.172 0.000 2.390 255 D HA 0.138 4.778 4.640 0.000 0.000 0.249 255 D C 0.429 176.858 176.300 0.215 0.000 1.144 255 D CA -0.182 53.949 54.000 0.219 0.000 0.880 255 D CB 1.003 41.849 40.800 0.078 0.000 1.182 255 D HN 0.506 nan 8.370 nan 0.000 0.451 256 L N 2.955 124.323 121.223 0.243 0.000 2.808 256 L HA 0.070 4.410 4.340 0.000 0.000 0.246 256 L C 1.918 178.945 176.870 0.262 0.000 1.153 256 L CA -0.130 54.858 54.840 0.246 0.000 0.956 256 L CB 0.166 42.282 42.059 0.096 0.000 1.270 256 L HN 0.375 nan 8.230 nan 0.000 0.528 257 T N -0.292 114.392 114.554 0.217 0.000 2.737 257 T HA -0.280 4.070 4.350 0.000 0.000 0.269 257 T C 1.672 176.428 174.700 0.094 0.000 1.040 257 T CA 1.878 64.066 62.100 0.147 0.000 1.142 257 T CB 0.006 68.927 68.868 0.087 0.000 0.861 257 T HN 0.416 nan 8.240 nan 0.000 0.456 258 E N -0.109 120.130 120.200 0.066 0.000 2.208 258 E HA -0.156 4.194 4.350 0.000 0.000 0.193 258 E C 2.032 178.591 176.600 -0.069 0.000 0.988 258 E CA 0.655 57.036 56.400 -0.031 0.000 0.828 258 E CB 0.021 29.662 29.700 -0.098 0.000 0.763 258 E HN 0.646 nan 8.360 nan 0.000 0.478 259 H N 0.043 119.128 119.070 0.025 0.000 2.333 259 H HA -0.087 4.469 4.556 0.000 0.000 0.302 259 H C 2.108 177.451 175.328 0.025 0.000 1.075 259 H CA 1.473 57.535 56.048 0.022 0.000 1.348 259 H CB 0.005 29.783 29.762 0.028 0.000 1.393 259 H HN 0.314 nan 8.280 nan 0.000 0.509 260 Q N 0.978 120.878 119.800 0.166 0.000 2.124 260 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 260 Q C 2.110 178.148 176.000 0.062 0.000 0.977 260 Q CA 1.217 57.081 55.803 0.101 0.000 0.850 260 Q CB 0.234 29.030 28.738 0.096 0.000 0.901 260 Q HN 0.527 nan 8.270 nan 0.000 0.429 261 Q N -0.698 119.131 119.800 0.047 0.000 2.016 261 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 261 Q C 2.151 178.156 176.000 0.010 0.000 0.978 261 Q CA 1.875 57.692 55.803 0.022 0.000 0.833 261 Q CB -0.052 28.692 28.738 0.010 0.000 0.895 261 Q HN 0.379 nan 8.270 nan 0.000 0.427 262 T N 1.202 115.754 114.554 -0.004 0.000 2.635 262 T HA -0.277 4.073 4.350 0.000 0.000 0.267 262 T C 1.793 176.497 174.700 0.008 0.000 1.040 262 T CA 1.720 63.813 62.100 -0.011 0.000 1.156 262 T CB -0.334 68.513 68.868 -0.036 0.000 0.863 262 T HN 0.331 nan 8.240 nan 0.000 0.430 263 Q N 0.426 120.241 119.800 0.025 0.000 2.112 263 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 263 Q C 2.479 178.493 176.000 0.023 0.000 0.987 263 Q CA 1.686 57.508 55.803 0.031 0.000 0.858 263 Q CB -0.312 28.454 28.738 0.048 0.000 0.905 263 Q HN 0.576 nan 8.270 nan 0.000 0.420 264 A N 0.497 123.331 122.820 0.024 0.000 1.898 264 A HA -0.199 4.121 4.320 0.000 0.000 0.216 264 A C 2.039 179.631 177.584 0.013 0.000 1.181 264 A CA 1.560 53.609 52.037 0.020 0.000 0.620 264 A CB -0.531 18.482 19.000 0.022 0.000 0.819 264 A HN 0.296 nan 8.150 nan 0.000 0.442 265 R N 0.090 120.596 120.500 0.009 0.000 2.073 265 R HA -0.011 4.329 4.340 0.000 0.000 0.234 265 R C 1.919 178.221 176.300 0.004 0.000 1.134 265 R CA 1.626 57.729 56.100 0.005 0.000 0.952 265 R CB -0.788 29.512 30.300 -0.000 0.000 0.850 265 R HN 0.518 nan 8.270 nan 0.000 0.433 266 L N 0.092 121.319 121.223 0.005 0.000 2.131 266 L HA -0.172 4.168 4.340 0.000 0.000 0.210 266 L C 2.651 179.525 176.870 0.007 0.000 1.092 266 L CA 1.715 56.558 54.840 0.005 0.000 0.759 266 L CB -0.469 41.594 42.059 0.006 0.000 0.903 266 L HN 0.434 nan 8.230 nan 0.000 0.435 267 Q N 0.317 120.123 119.800 0.009 0.000 2.096 267 Q HA -0.240 4.100 4.340 0.000 0.000 0.197 267 Q C 2.111 178.116 176.000 0.008 0.000 0.964 267 Q CA 1.466 57.275 55.803 0.009 0.000 0.838 267 Q CB 0.091 28.836 28.738 0.012 0.000 0.906 267 Q HN 0.471 nan 8.270 nan 0.000 0.444 268 E N -0.024 120.180 120.200 0.007 0.000 2.085 268 E HA -0.150 4.200 4.350 0.000 0.000 0.194 268 E C 0.365 176.968 176.600 0.004 0.000 0.994 268 E CA 0.503 56.907 56.400 0.006 0.000 0.801 268 E CB 0.010 29.714 29.700 0.006 0.000 0.743 268 E HN 0.310 nan 8.360 nan 0.000 0.453 269 L N 0.000 121.225 121.223 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 54.841 54.840 0.002 0.000 0.813 269 L CB 0.000 42.060 42.059 0.001 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502