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 2owh_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 0.000 176.357 176.300 0.095 0.000 2.045 154 D CA 0.000 54.053 54.000 0.089 0.000 0.868 154 D CB 0.000 40.842 40.800 0.069 0.000 0.688 155 A N 1.718 124.595 122.820 0.095 0.000 2.565 155 A HA 0.379 4.699 4.320 -0.000 0.000 0.237 155 A C 0.221 177.827 177.584 0.036 0.000 1.053 155 A CA 0.801 52.880 52.037 0.070 0.000 0.755 155 A CB -0.048 19.077 19.000 0.209 0.000 0.980 155 A HN 0.357 nan 8.150 nan 0.000 0.506 156 M N 2.612 122.161 119.600 -0.086 0.000 2.446 156 M HA 0.695 5.175 4.480 -0.000 0.000 0.294 156 M C -1.962 174.199 176.300 -0.232 0.000 1.158 156 M CA -0.513 54.679 55.300 -0.181 0.000 0.899 156 M CB 1.554 34.077 32.600 -0.128 0.000 1.687 156 M HN 0.594 nan 8.290 nan 0.000 0.455 157 I N 3.790 124.221 120.570 -0.233 0.000 2.644 157 I HA 0.454 4.624 4.170 -0.000 0.000 0.291 157 I C -1.124 174.948 176.117 -0.074 0.000 1.180 157 I CA -0.714 60.517 61.300 -0.116 0.000 1.040 157 I CB 2.465 40.424 38.000 -0.068 0.000 1.255 157 I HN 0.319 nan 8.210 nan 0.000 0.422 158 V N 6.240 126.164 119.914 0.017 0.000 2.448 158 V HA 0.585 4.705 4.120 -0.000 0.000 0.295 158 V C -0.172 175.997 176.094 0.125 0.000 1.025 158 V CA -0.575 61.765 62.300 0.066 0.000 0.859 158 V CB 1.654 33.519 31.823 0.070 0.000 0.988 158 V HN 0.601 nan 8.190 nan 0.000 0.431 159 I N 1.004 121.668 120.570 0.158 0.000 2.797 159 I HA 0.818 4.988 4.170 -0.000 0.000 0.307 159 I C -0.187 175.985 176.117 0.092 0.000 1.033 159 I CA -0.822 60.564 61.300 0.143 0.000 1.071 159 I CB 1.815 39.904 38.000 0.148 0.000 1.255 159 I HN 0.623 nan 8.210 nan 0.000 0.445 160 D N 2.875 123.243 120.400 -0.053 0.000 2.398 160 D HA 0.198 4.838 4.640 -0.000 0.000 0.247 160 D C 1.337 177.572 176.300 -0.108 0.000 1.227 160 D CA -0.427 53.349 54.000 -0.374 0.000 0.980 160 D CB 0.586 41.173 40.800 -0.356 0.000 1.106 160 D HN 0.823 nan 8.370 nan 0.000 0.493 161 G N -1.675 106.984 108.800 -0.235 0.000 2.615 161 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.213 161 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.213 161 G C 0.702 175.534 174.900 -0.114 0.000 1.135 161 G CA 0.539 45.638 45.100 -0.001 0.000 0.772 161 G HN 0.683 nan 8.290 nan 0.000 0.542 162 H N -1.260 117.809 119.070 -0.001 0.000 2.542 162 H HA 0.335 4.890 4.556 -0.000 0.000 0.283 162 H C 1.857 177.180 175.328 -0.009 0.000 1.059 162 H CA -0.170 55.869 56.048 -0.015 0.000 1.162 162 H CB 0.677 30.417 29.762 -0.036 0.000 1.539 162 H HN 0.304 nan 8.280 nan 0.000 0.543 163 G N 1.418 110.286 108.800 0.114 0.000 2.179 163 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.257 163 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.257 163 G C -0.044 174.890 174.900 0.057 0.000 1.010 163 G CA 0.251 45.407 45.100 0.094 0.000 0.736 163 G HN 0.287 nan 8.290 nan 0.000 0.513 164 I N 0.397 120.998 120.570 0.052 0.000 2.385 164 I HA 0.417 4.587 4.170 -0.000 0.000 0.294 164 I C 0.980 177.105 176.117 0.013 0.000 0.988 164 I CA -1.020 60.288 61.300 0.012 0.000 1.265 164 I CB 1.347 39.355 38.000 0.013 0.000 1.388 164 I HN 0.032 nan 8.210 nan 0.000 0.480 165 I N 6.340 126.895 120.570 -0.024 0.000 2.452 165 I HA 0.026 4.196 4.170 -0.000 0.000 0.287 165 I C 0.954 177.088 176.117 0.029 0.000 1.079 165 I CA -0.089 61.212 61.300 0.001 0.000 1.387 165 I CB 0.572 38.536 38.000 -0.060 0.000 1.404 165 I HN 0.645 nan 8.210 nan 0.000 0.522 166 Q N 5.834 125.684 119.800 0.084 0.000 2.178 166 Q HA 0.333 4.672 4.340 -0.000 0.000 0.195 166 Q C 0.104 176.165 176.000 0.102 0.000 0.960 166 Q CA 1.050 56.918 55.803 0.108 0.000 0.843 166 Q CB 0.272 29.124 28.738 0.189 0.000 0.927 166 Q HN 0.560 nan 8.270 nan 0.000 0.487 167 L N -0.623 120.672 121.223 0.121 0.000 2.371 167 L HA 0.533 4.873 4.340 -0.000 0.000 0.262 167 L C -1.234 175.767 176.870 0.219 0.000 1.006 167 L CA -0.828 54.093 54.840 0.135 0.000 0.818 167 L CB 2.247 44.352 42.059 0.076 0.000 1.354 167 L HN -0.097 nan 8.230 nan 0.000 0.415 168 F N 1.533 121.484 119.950 0.002 0.000 2.941 168 F HA 0.311 4.838 4.527 -0.000 0.000 0.359 168 F C 0.235 176.059 175.800 0.041 0.000 1.231 168 F CA -0.597 57.410 58.000 0.011 0.000 1.089 168 F CB 1.515 40.518 39.000 0.006 0.000 1.407 168 F HN 0.476 nan 8.300 nan 0.000 0.538 169 S N 2.355 117.944 115.700 -0.184 0.000 2.572 169 S HA 0.096 4.565 4.470 -0.000 0.000 0.279 169 S C 1.231 175.781 174.600 -0.085 0.000 1.341 169 S CA 0.150 58.291 58.200 -0.097 0.000 1.043 169 S CB 1.249 64.386 63.200 -0.105 0.000 0.887 169 S HN 0.704 nan 8.310 nan 0.000 0.516 170 T N 2.940 117.505 114.554 0.018 0.000 2.653 170 T HA -0.271 4.078 4.350 -0.000 0.000 0.267 170 T C 2.128 176.840 174.700 0.020 0.000 1.037 170 T CA 2.030 64.157 62.100 0.046 0.000 1.159 170 T CB -1.180 67.715 68.868 0.045 0.000 0.859 170 T HN 0.902 nan 8.240 nan 0.000 0.449 171 A N 1.908 124.721 122.820 -0.011 0.000 1.849 171 A HA 0.005 4.324 4.320 -0.000 0.000 0.217 171 A C 2.780 180.354 177.584 -0.016 0.000 1.202 171 A CA 2.567 54.598 52.037 -0.011 0.000 0.629 171 A CB -1.525 17.473 19.000 -0.003 0.000 0.834 171 A HN 0.601 nan 8.150 nan 0.000 0.447 172 A N -0.452 122.302 122.820 -0.110 0.000 1.940 172 A HA -0.299 4.021 4.320 -0.000 0.000 0.221 172 A C 1.890 179.575 177.584 0.168 0.000 1.190 172 A CA 2.132 54.104 52.037 -0.109 0.000 0.647 172 A CB -0.802 17.645 19.000 -0.921 0.000 0.821 172 A HN 0.710 nan 8.150 nan 0.000 0.457 173 E N -0.770 119.530 120.200 0.165 0.000 2.070 173 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 173 E C 2.375 179.140 176.600 0.276 0.000 1.004 173 E CA 1.478 58.151 56.400 0.456 0.000 0.805 173 E CB -0.234 29.661 29.700 0.324 0.000 0.744 173 E HN 0.599 nan 8.360 nan 0.000 0.451 174 R N 0.147 120.727 120.500 0.133 0.000 2.092 174 R HA -0.102 4.237 4.340 -0.000 0.000 0.231 174 R C 2.439 178.729 176.300 -0.018 0.000 1.119 174 R CA 0.678 56.805 56.100 0.045 0.000 0.970 174 R CB -0.337 29.967 30.300 0.007 0.000 0.864 174 R HN 0.117 nan 8.270 nan 0.000 0.440 175 L N -0.191 121.013 121.223 -0.032 0.000 2.056 175 L HA -0.050 4.289 4.340 -0.000 0.000 0.207 175 L C 1.436 178.085 176.870 -0.369 0.000 1.078 175 L CA 1.780 56.453 54.840 -0.278 0.000 0.749 175 L CB -0.141 41.719 42.059 -0.331 0.000 0.901 175 L HN 0.003 nan 8.230 nan 0.000 0.433 176 F N -1.060 118.993 119.950 0.171 0.000 2.731 176 F HA 0.368 4.895 4.527 -0.000 0.000 0.298 176 F C 1.884 177.767 175.800 0.139 0.000 1.106 176 F CA 0.456 58.631 58.000 0.292 0.000 1.329 176 F CB -0.170 39.195 39.000 0.610 0.000 1.100 176 F HN 0.125 nan 8.300 nan 0.000 0.592 177 G N -0.131 108.806 108.800 0.229 0.000 2.168 177 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.263 177 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.263 177 G C -0.210 174.640 174.900 -0.083 0.000 0.977 177 G CA -0.123 44.987 45.100 0.016 0.000 0.659 177 G HN 0.326 nan 8.290 nan 0.000 0.533 178 W N 1.786 123.214 121.300 0.214 0.000 2.338 178 W HA 0.607 5.267 4.660 -0.000 0.000 0.307 178 W C 1.103 177.664 176.519 0.069 0.000 1.167 178 W CA -0.236 57.141 57.345 0.055 0.000 1.208 178 W CB 0.973 30.356 29.460 -0.128 0.000 1.228 178 W HN 0.454 nan 8.180 nan 0.000 0.499 179 S N 1.429 117.275 115.700 0.244 0.000 2.573 179 S HA -0.062 4.408 4.470 -0.000 0.000 0.277 179 S C 1.179 175.831 174.600 0.086 0.000 1.346 179 S CA -0.063 58.245 58.200 0.181 0.000 1.034 179 S CB 1.183 64.455 63.200 0.119 0.000 0.879 179 S HN 0.725 nan 8.310 nan 0.000 0.528 180 E N 0.393 120.681 120.200 0.147 0.000 2.171 180 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 180 E C 1.362 177.939 176.600 -0.038 0.000 0.997 180 E CA 1.089 57.556 56.400 0.112 0.000 0.810 180 E CB -0.087 29.728 29.700 0.191 0.000 0.738 180 E HN 0.667 nan 8.360 nan 0.000 0.467 181 L N 0.914 122.132 121.223 -0.008 0.000 2.102 181 L HA -0.048 4.291 4.340 -0.000 0.000 0.202 181 L C 1.986 178.823 176.870 -0.056 0.000 1.076 181 L CA 1.493 56.322 54.840 -0.018 0.000 0.761 181 L CB -0.681 41.386 42.059 0.014 0.000 0.921 181 L HN 0.093 nan 8.230 nan 0.000 0.444 182 E N -0.287 119.897 120.200 -0.027 0.000 2.033 182 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 182 E C 2.171 178.645 176.600 -0.210 0.000 1.011 182 E CA 1.500 57.886 56.400 -0.023 0.000 0.815 182 E CB -0.336 29.466 29.700 0.170 0.000 0.755 182 E HN 0.480 nan 8.360 nan 0.000 0.451 183 A N 1.480 124.089 122.820 -0.353 0.000 1.908 183 A HA -0.119 4.200 4.320 -0.000 0.000 0.218 183 A C 1.470 178.788 177.584 -0.442 0.000 1.181 183 A CA 0.698 52.330 52.037 -0.675 0.000 0.627 183 A CB -0.633 17.510 19.000 -1.428 0.000 0.818 183 A HN 0.121 nan 8.150 nan 0.000 0.445 184 I N -0.445 119.969 120.570 -0.259 0.000 2.692 184 I HA 0.261 4.431 4.170 -0.000 0.000 0.284 184 I C 1.596 177.641 176.117 -0.120 0.000 1.159 184 I CA 1.093 62.316 61.300 -0.130 0.000 1.423 184 I CB 0.366 38.338 38.000 -0.046 0.000 1.380 184 I HN 0.523 nan 8.210 nan 0.000 0.580 185 G N 3.962 112.713 108.800 -0.082 0.000 2.203 185 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.263 185 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.263 185 G C 0.115 174.948 174.900 -0.111 0.000 1.012 185 G CA -0.201 44.855 45.100 -0.073 0.000 0.749 185 G HN 0.537 nan 8.290 nan 0.000 0.512 186 Q N -0.410 119.290 119.800 -0.167 0.000 2.226 186 Q HA 0.407 4.747 4.340 -0.000 0.000 0.256 186 Q C 0.362 176.261 176.000 -0.168 0.000 0.962 186 Q CA -0.958 54.718 55.803 -0.211 0.000 0.887 186 Q CB 0.932 29.454 28.738 -0.359 0.000 1.282 186 Q HN 0.444 nan 8.270 nan 0.000 0.449 187 N N -0.545 118.063 118.700 -0.154 0.000 2.483 187 N HA -0.035 4.705 4.740 -0.000 0.000 0.264 187 N C 1.073 176.493 175.510 -0.149 0.000 1.197 187 N CA -0.001 52.982 53.050 -0.111 0.000 0.927 187 N CB 0.766 39.203 38.487 -0.083 0.000 1.065 187 N HN 0.375 nan 8.380 nan 0.000 0.461 188 V N 3.609 123.462 119.914 -0.101 0.000 2.469 188 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 188 V C 1.754 177.718 176.094 -0.216 0.000 1.064 188 V CA 2.364 64.573 62.300 -0.151 0.000 1.066 188 V CB -0.964 30.807 31.823 -0.086 0.000 0.667 188 V HN 0.973 nan 8.190 nan 0.000 0.461 189 N N 1.780 120.375 118.700 -0.176 0.000 2.503 189 N HA -0.229 4.510 4.740 -0.000 0.000 0.189 189 N C 1.437 176.863 175.510 -0.140 0.000 1.048 189 N CA 2.236 55.178 53.050 -0.180 0.000 0.905 189 N CB -1.282 37.156 38.487 -0.081 0.000 0.951 189 N HN 0.759 nan 8.380 nan 0.000 0.446 190 I N -3.444 117.020 120.570 -0.176 0.000 3.001 190 I HA 0.016 4.186 4.170 -0.000 0.000 0.268 190 I C 1.315 177.384 176.117 -0.081 0.000 1.267 190 I CA 0.898 62.099 61.300 -0.166 0.000 1.472 190 I CB -0.187 37.599 38.000 -0.357 0.000 1.089 190 I HN 0.030 nan 8.210 nan 0.000 0.468 191 L N 1.358 122.514 121.223 -0.111 0.000 2.585 191 L HA 0.319 4.659 4.340 -0.000 0.000 0.226 191 L C 0.927 177.859 176.870 0.105 0.000 1.113 191 L CA -0.076 54.771 54.840 0.012 0.000 0.876 191 L CB -0.200 41.727 42.059 -0.221 0.000 1.072 191 L HN 0.397 nan 8.230 nan 0.000 0.468 192 M N -0.635 118.969 119.600 0.005 0.000 2.664 192 M HA 0.616 5.096 4.480 -0.000 0.000 0.314 192 M C -2.792 173.527 176.300 0.032 0.000 1.200 192 M CA -2.114 53.192 55.300 0.009 0.000 0.916 192 M CB 1.785 34.353 32.600 -0.054 0.000 1.717 192 M HN -0.339 nan 8.290 nan 0.000 0.470 193 P HA 0.092 nan 4.420 nan 0.000 0.272 193 P C -0.667 176.649 177.300 0.027 0.000 1.230 193 P CA -0.027 63.095 63.100 0.037 0.000 0.788 193 P CB 0.399 32.119 31.700 0.034 0.000 0.949 194 E N 1.890 122.105 120.200 0.025 0.000 2.436 194 E HA 0.024 4.374 4.350 -0.000 0.000 0.262 194 E C -1.438 175.179 176.600 0.028 0.000 1.063 194 E CA -1.362 55.050 56.400 0.020 0.000 0.944 194 E CB -0.377 29.332 29.700 0.015 0.000 0.950 194 E HN 0.364 nan 8.360 nan 0.000 0.444 195 P HA 0.080 nan 4.420 nan 0.000 0.255 195 P C 0.382 177.699 177.300 0.028 0.000 1.248 195 P CA 0.244 63.359 63.100 0.025 0.000 0.807 195 P CB 0.545 32.265 31.700 0.034 0.000 1.150 196 D N 0.243 120.679 120.400 0.061 0.000 2.103 196 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 196 D C 1.995 178.317 176.300 0.038 0.000 0.978 196 D CA 0.801 54.872 54.000 0.119 0.000 0.829 196 D CB -0.181 40.712 40.800 0.154 0.000 0.981 196 D HN 0.075 nan 8.370 nan 0.000 0.464 197 R N 0.680 121.187 120.500 0.011 0.000 2.133 197 R HA -0.131 4.209 4.340 -0.000 0.000 0.247 197 R C 2.017 178.292 176.300 -0.042 0.000 1.151 197 R CA 1.536 57.624 56.100 -0.020 0.000 0.971 197 R CB -0.070 30.223 30.300 -0.012 0.000 0.866 197 R HN -0.034 nan 8.270 nan 0.000 0.447 198 S N -0.355 115.313 115.700 -0.054 0.000 2.453 198 S HA 0.024 4.494 4.470 -0.000 0.000 0.231 198 S C 1.583 176.092 174.600 -0.152 0.000 1.005 198 S CA 0.783 58.935 58.200 -0.080 0.000 0.949 198 S CB 0.065 63.229 63.200 -0.060 0.000 0.774 198 S HN 0.421 nan 8.310 nan 0.000 0.510 199 R N -0.553 119.792 120.500 -0.259 0.000 2.206 199 R HA 0.211 4.551 4.340 -0.000 0.000 0.198 199 R C 1.884 177.707 176.300 -0.795 0.000 0.986 199 R CA 0.055 55.842 56.100 -0.521 0.000 1.029 199 R CB -0.335 29.580 30.300 -0.642 0.000 0.966 199 R HN 0.445 nan 8.270 nan 0.000 0.487 200 H N 1.951 120.604 119.070 -0.695 0.000 2.375 200 H HA -0.236 4.320 4.556 -0.000 0.000 0.289 200 H C 0.949 176.134 175.328 -0.238 0.000 1.121 200 H CA 2.178 57.977 56.048 -0.415 0.000 1.207 200 H CB 0.224 29.926 29.762 -0.099 0.000 1.355 200 H HN 0.282 nan 8.280 nan 0.000 0.486 201 D N -0.448 119.832 120.400 -0.200 0.000 2.123 201 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 201 D C 2.361 178.564 176.300 -0.161 0.000 0.992 201 D CA 1.686 55.598 54.000 -0.146 0.000 0.833 201 D CB -0.199 40.544 40.800 -0.095 0.000 0.954 201 D HN 0.481 nan 8.370 nan 0.000 0.455 202 S N -0.016 115.556 115.700 -0.213 0.000 2.402 202 S HA -0.161 4.308 4.470 -0.000 0.000 0.229 202 S C 2.136 176.691 174.600 -0.075 0.000 1.021 202 S CA 0.498 58.610 58.200 -0.146 0.000 0.974 202 S CB -1.008 62.100 63.200 -0.153 0.000 0.800 202 S HN 0.429 nan 8.310 nan 0.000 0.484 203 Y N 0.999 121.186 120.300 -0.188 0.000 2.333 203 Y HA -0.012 4.538 4.550 -0.000 0.000 0.290 203 Y C 2.230 177.961 175.900 -0.281 0.000 1.144 203 Y CA 0.821 58.764 58.100 -0.262 0.000 1.228 203 Y CB -0.251 37.973 38.460 -0.393 0.000 0.985 203 Y HN 0.319 nan 8.280 nan 0.000 0.542 204 I N -1.173 119.328 120.570 -0.116 0.000 2.556 204 I HA -0.197 3.972 4.170 -0.000 0.000 0.251 204 I C 2.207 178.295 176.117 -0.048 0.000 1.105 204 I CA 0.767 61.980 61.300 -0.145 0.000 1.436 204 I CB -0.196 37.680 38.000 -0.207 0.000 1.139 204 I HN 0.038 nan 8.210 nan 0.000 0.438 205 S N 1.015 116.691 115.700 -0.040 0.000 2.382 205 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 205 S C 2.014 176.597 174.600 -0.028 0.000 1.027 205 S CA 0.823 59.010 58.200 -0.022 0.000 0.991 205 S CB -0.477 62.710 63.200 -0.020 0.000 0.823 205 S HN 0.340 nan 8.310 nan 0.000 0.469 206 R N 0.412 120.898 120.500 -0.024 0.000 2.094 206 R HA -0.198 4.141 4.340 -0.000 0.000 0.239 206 R C 2.256 178.540 176.300 -0.028 0.000 1.137 206 R CA 1.893 57.978 56.100 -0.026 0.000 0.943 206 R CB -0.657 29.629 30.300 -0.023 0.000 0.850 206 R HN 0.551 nan 8.270 nan 0.000 0.433 207 Y N 1.228 121.449 120.300 -0.132 0.000 2.242 207 Y HA -0.117 4.433 4.550 -0.000 0.000 0.291 207 Y C 2.317 178.187 175.900 -0.051 0.000 1.137 207 Y CA 1.479 59.507 58.100 -0.121 0.000 1.181 207 Y CB -0.118 38.240 38.460 -0.171 0.000 0.989 207 Y HN 0.025 nan 8.280 nan 0.000 0.527 208 R N -0.548 119.841 120.500 -0.185 0.000 2.080 208 R HA -0.169 4.171 4.340 -0.000 0.000 0.236 208 R C 2.483 178.660 176.300 -0.205 0.000 1.137 208 R CA 2.380 58.359 56.100 -0.201 0.000 0.943 208 R CB -0.944 29.326 30.300 -0.051 0.000 0.846 208 R HN 0.523 nan 8.270 nan 0.000 0.431 209 T N -1.739 112.737 114.554 -0.130 0.000 2.904 209 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 209 T C 2.032 176.665 174.700 -0.113 0.000 1.059 209 T CA 1.660 63.701 62.100 -0.098 0.000 1.137 209 T CB -0.293 68.541 68.868 -0.057 0.000 0.879 209 T HN 0.417 nan 8.240 nan 0.000 0.467 210 T N -1.720 112.755 114.554 -0.132 0.000 3.044 210 T HA 0.208 4.558 4.350 -0.000 0.000 0.255 210 T C 1.420 176.039 174.700 -0.135 0.000 1.073 210 T CA 0.824 62.866 62.100 -0.097 0.000 1.125 210 T CB -0.647 68.198 68.868 -0.037 0.000 0.908 210 T HN 0.376 nan 8.240 nan 0.000 0.480 211 S N 1.348 116.848 115.700 -0.333 0.000 3.476 211 S HA -0.110 4.360 4.470 -0.000 0.000 0.309 211 S C -0.783 173.819 174.600 0.002 0.000 1.222 211 S CA 0.817 58.774 58.200 -0.404 0.000 0.922 211 S CB -1.589 61.483 63.200 -0.213 0.000 1.023 211 S HN 0.765 nan 8.310 nan 0.000 0.591 212 D N 2.111 122.595 120.400 0.140 0.000 2.280 212 D HA 0.438 5.078 4.640 -0.000 0.000 0.236 212 D C -2.088 174.487 176.300 0.459 0.000 1.082 212 D CA -1.468 52.700 54.000 0.279 0.000 0.834 212 D CB 1.171 42.086 40.800 0.192 0.000 1.100 212 D HN 0.139 nan 8.370 nan 0.000 0.486 213 P HA 0.259 nan 4.420 nan 0.000 0.292 213 P C -0.059 177.368 177.300 0.212 0.000 1.287 213 P CA -0.210 62.957 63.100 0.111 0.000 0.800 213 P CB 1.444 33.173 31.700 0.049 0.000 0.945 214 H N 1.804 120.796 119.070 -0.131 0.000 2.615 214 H HA 0.300 4.856 4.556 -0.000 0.000 0.275 214 H C 1.204 176.452 175.328 -0.134 0.000 0.981 214 H CA 0.345 56.321 56.048 -0.121 0.000 1.252 214 H CB 0.958 30.628 29.762 -0.154 0.000 1.447 214 H HN 0.289 nan 8.280 nan 0.000 0.498 215 I N 0.472 121.016 120.570 -0.043 0.000 4.607 215 I HA 0.082 4.252 4.170 -0.000 0.000 0.324 215 I C 0.284 176.361 176.117 -0.067 0.000 1.279 215 I CA 0.061 61.317 61.300 -0.073 0.000 1.286 215 I CB 1.278 39.216 38.000 -0.105 0.000 1.265 215 I HN -0.005 nan 8.210 nan 0.000 0.446 216 I N 2.659 123.155 120.570 -0.123 0.000 2.598 216 I HA 0.017 4.187 4.170 -0.000 0.000 0.284 216 I C 1.550 177.657 176.117 -0.017 0.000 1.140 216 I CA 0.973 62.221 61.300 -0.088 0.000 1.420 216 I CB 0.474 38.361 38.000 -0.189 0.000 1.387 216 I HN 0.481 nan 8.210 nan 0.000 0.553 217 G N 5.750 114.566 108.800 0.026 0.000 2.270 217 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.268 217 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.268 217 G C 0.832 175.750 174.900 0.031 0.000 0.982 217 G CA 0.647 45.769 45.100 0.037 0.000 0.628 217 G HN 0.552 nan 8.290 nan 0.000 0.544 218 I N 0.570 121.151 120.570 0.018 0.000 2.429 218 I HA 0.391 4.561 4.170 -0.000 0.000 0.247 218 I C 1.833 177.980 176.117 0.050 0.000 1.099 218 I CA 1.477 62.789 61.300 0.020 0.000 1.422 218 I CB -2.162 35.836 38.000 -0.004 0.000 1.112 218 I HN 1.530 nan 8.210 nan 0.000 0.430 219 G N 1.940 110.758 108.800 0.031 0.000 2.733 219 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 219 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 219 G C -0.302 174.575 174.900 -0.037 0.000 1.373 219 G CA -0.186 44.929 45.100 0.025 0.000 0.838 219 G HN 0.627 nan 8.290 nan 0.000 0.588 220 R N -0.388 119.953 120.500 -0.264 0.000 2.728 220 R HA 0.562 4.901 4.340 -0.000 0.000 0.274 220 R C -1.383 174.791 176.300 -0.210 0.000 1.032 220 R CA -1.082 54.929 56.100 -0.148 0.000 0.866 220 R CB 0.999 31.230 30.300 -0.114 0.000 1.263 220 R HN 0.690 nan 8.270 nan 0.000 0.475 221 I N 3.390 123.927 120.570 -0.055 0.000 2.339 221 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 221 I C -0.132 175.949 176.117 -0.060 0.000 0.994 221 I CA -0.641 60.642 61.300 -0.029 0.000 1.191 221 I CB 1.736 39.760 38.000 0.039 0.000 1.343 221 I HN 0.367 nan 8.210 nan 0.000 0.458 222 V N 1.389 121.248 119.914 -0.091 0.000 3.074 222 V HA 0.634 4.753 4.120 -0.000 0.000 0.314 222 V C -0.049 175.957 176.094 -0.147 0.000 1.117 222 V CA -0.653 61.588 62.300 -0.099 0.000 1.014 222 V CB 1.717 33.483 31.823 -0.095 0.000 1.057 222 V HN 0.606 nan 8.190 nan 0.000 0.438 223 T N 2.419 116.893 114.554 -0.134 0.000 2.761 223 T HA 0.608 4.958 4.350 -0.000 0.000 0.296 223 T C 0.426 174.961 174.700 -0.275 0.000 0.934 223 T CA 0.452 62.437 62.100 -0.192 0.000 1.091 223 T CB 0.744 69.556 68.868 -0.092 0.000 0.896 223 T HN 1.285 nan 8.240 nan 0.000 0.515 224 G N 1.994 110.429 108.800 -0.609 0.000 2.412 224 G HA2 0.553 4.512 3.960 -0.000 0.000 0.318 224 G HA3 0.553 4.512 3.960 -0.000 0.000 0.318 224 G C -0.842 173.925 174.900 -0.222 0.000 1.146 224 G CA -0.733 44.051 45.100 -0.527 0.000 0.882 224 G HN 0.640 nan 8.290 nan 0.000 0.501 225 K N 0.994 121.489 120.400 0.158 0.000 2.235 225 K HA 0.389 4.709 4.320 -0.000 0.000 0.266 225 K C 0.071 176.978 176.600 0.512 0.000 0.980 225 K CA -0.605 55.855 56.287 0.288 0.000 0.849 225 K CB 1.157 33.782 32.500 0.207 0.000 1.098 225 K HN 0.482 nan 8.250 nan 0.000 0.445 226 R N 1.970 122.724 120.500 0.423 0.000 2.543 226 R HA 0.200 4.540 4.340 -0.000 0.000 0.268 226 R C 1.372 177.822 176.300 0.250 0.000 1.067 226 R CA -0.443 55.875 56.100 0.364 0.000 1.142 226 R CB 0.760 31.145 30.300 0.141 0.000 1.110 226 R HN 0.668 nan 8.270 nan 0.000 0.549 227 R N 1.297 121.834 120.500 0.062 0.000 2.113 227 R HA -0.215 4.125 4.340 -0.000 0.000 0.244 227 R C 0.499 176.687 176.300 -0.188 0.000 1.142 227 R CA 2.523 58.415 56.100 -0.347 0.000 0.953 227 R CB -0.324 29.306 30.300 -1.115 0.000 0.860 227 R HN 0.782 nan 8.270 nan 0.000 0.438 228 D N -1.457 118.863 120.400 -0.134 0.000 2.344 228 D HA 0.111 4.751 4.640 -0.000 0.000 0.242 228 D C 0.937 177.236 176.300 -0.001 0.000 1.159 228 D CA 0.672 54.627 54.000 -0.074 0.000 0.859 228 D CB 0.287 41.042 40.800 -0.075 0.000 0.925 228 D HN 0.518 nan 8.370 nan 0.000 0.510 229 G N -0.115 108.715 108.800 0.049 0.000 2.205 229 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.261 229 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.261 229 G C 0.542 175.496 174.900 0.090 0.000 0.980 229 G CA 0.506 45.654 45.100 0.080 0.000 0.632 229 G HN 0.766 nan 8.290 nan 0.000 0.533 230 T N 0.606 115.211 114.554 0.085 0.000 2.884 230 T HA 0.570 4.920 4.350 -0.000 0.000 0.298 230 T C 0.503 175.303 174.700 0.168 0.000 0.998 230 T CA 0.575 62.731 62.100 0.094 0.000 1.124 230 T CB 1.803 70.706 68.868 0.059 0.000 0.931 230 T HN 1.208 nan 8.240 nan 0.000 0.531 231 T N 0.161 114.813 114.554 0.163 0.000 2.952 231 T HA 0.801 5.151 4.350 -0.000 0.000 0.286 231 T C -0.559 174.311 174.700 0.283 0.000 1.024 231 T CA -1.059 61.163 62.100 0.203 0.000 1.029 231 T CB 1.159 70.080 68.868 0.089 0.000 1.094 231 T HN 0.915 nan 8.240 nan 0.000 0.515 232 F N -1.623 118.338 119.950 0.017 0.000 2.713 232 F HA 0.832 5.359 4.527 -0.000 0.000 0.311 232 F C -3.325 172.484 175.800 0.014 0.000 1.141 232 F CA -2.533 55.469 58.000 0.003 0.000 0.939 232 F CB 1.006 39.988 39.000 -0.029 0.000 1.325 232 F HN 0.484 nan 8.300 nan 0.000 0.453 233 P HA 0.604 nan 4.420 nan 0.000 0.290 233 P C -1.480 175.834 177.300 0.023 0.000 1.283 233 P CA -0.545 62.524 63.100 -0.052 0.000 0.869 233 P CB 2.105 33.830 31.700 0.042 0.000 1.100 234 M N -0.516 119.050 119.600 -0.056 0.000 2.471 234 M HA 0.412 4.892 4.480 -0.000 0.000 0.284 234 M C -1.035 175.292 176.300 0.044 0.000 1.203 234 M CA -0.824 54.504 55.300 0.047 0.000 0.915 234 M CB 2.414 34.997 32.600 -0.029 0.000 1.734 234 M HN 0.266 nan 8.290 nan 0.000 0.485 235 H N 2.525 121.612 119.070 0.027 0.000 2.548 235 H HA 0.605 5.161 4.556 -0.000 0.000 0.331 235 H C -2.024 173.337 175.328 0.056 0.000 1.093 235 H CA -0.334 55.725 56.048 0.018 0.000 1.367 235 H CB 1.579 31.342 29.762 0.002 0.000 1.455 235 H HN 0.738 nan 8.280 nan 0.000 0.519 236 L N 4.128 125.010 121.223 -0.569 0.000 2.333 236 L HA 0.338 4.678 4.340 -0.000 0.000 0.280 236 L C -1.004 175.691 176.870 -0.292 0.000 1.004 236 L CA -0.176 54.504 54.840 -0.267 0.000 0.820 236 L CB 1.816 43.780 42.059 -0.158 0.000 1.247 236 L HN 0.449 nan 8.230 nan 0.000 0.416 237 S N 5.492 121.208 115.700 0.027 0.000 2.500 237 S HA 0.740 5.210 4.470 -0.000 0.000 0.301 237 S C -0.653 174.077 174.600 0.218 0.000 1.092 237 S CA -0.396 57.893 58.200 0.149 0.000 1.030 237 S CB 1.293 64.665 63.200 0.286 0.000 1.031 237 S HN 0.499 nan 8.310 nan 0.000 0.483 238 I N 1.869 122.529 120.570 0.151 0.000 2.433 238 I HA 0.566 4.736 4.170 -0.000 0.000 0.292 238 I C 0.568 176.811 176.117 0.210 0.000 1.001 238 I CA -0.632 60.761 61.300 0.156 0.000 1.119 238 I CB 1.798 39.826 38.000 0.046 0.000 1.289 238 I HN 0.687 nan 8.210 nan 0.000 0.438 239 G N 3.693 112.662 108.800 0.281 0.000 2.368 239 G HA2 0.415 4.375 3.960 -0.000 0.000 0.320 239 G HA3 0.415 4.375 3.960 -0.000 0.000 0.320 239 G C -0.795 174.251 174.900 0.243 0.000 1.158 239 G CA -0.387 44.871 45.100 0.264 0.000 0.912 239 G HN 0.690 nan 8.290 nan 0.000 0.456 240 E N 2.554 122.880 120.200 0.210 0.000 2.105 240 E HA 0.424 4.774 4.350 -0.000 0.000 0.285 240 E C 0.140 176.756 176.600 0.026 0.000 1.055 240 E CA -0.262 56.208 56.400 0.116 0.000 0.843 240 E CB 0.503 30.333 29.700 0.217 0.000 1.067 240 E HN 0.397 nan 8.360 nan 0.000 0.398 241 M N 2.557 122.124 119.600 -0.056 0.000 2.655 241 M HA 0.404 4.884 4.480 -0.000 0.000 0.271 241 M C -1.188 175.070 176.300 -0.070 0.000 1.013 241 M CA -0.621 54.657 55.300 -0.036 0.000 0.994 241 M CB 1.685 34.276 32.600 -0.016 0.000 1.585 241 M HN 0.436 nan 8.290 nan 0.000 0.569 242 Q N -0.956 118.829 119.800 -0.024 0.000 2.443 242 Q HA 0.717 5.057 4.340 -0.000 0.000 0.258 242 Q C -1.604 174.385 176.000 -0.019 0.000 0.967 242 Q CA -0.617 55.205 55.803 0.032 0.000 0.951 242 Q CB 1.652 30.392 28.738 0.002 0.000 1.459 242 Q HN 0.531 nan 8.270 nan 0.000 0.415 243 S N 1.009 116.700 115.700 -0.015 0.000 2.569 243 S HA 0.782 5.252 4.470 -0.000 0.000 0.280 243 S C 0.292 174.906 174.600 0.023 0.000 1.111 243 S CA 0.168 58.291 58.200 -0.128 0.000 0.887 243 S CB 1.456 64.414 63.200 -0.403 0.000 1.095 243 S HN 1.838 nan 8.310 nan 0.000 0.476 244 G N 1.750 110.549 108.800 -0.002 0.000 2.356 244 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.296 244 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.296 244 G C 1.309 176.242 174.900 0.055 0.000 1.022 244 G CA 0.936 46.057 45.100 0.034 0.000 0.961 244 G HN 2.150 nan 8.290 nan 0.000 0.510 245 G N -1.591 107.231 108.800 0.037 0.000 2.196 245 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.268 245 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.268 245 G C 0.219 175.137 174.900 0.031 0.000 0.975 245 G CA 1.323 46.439 45.100 0.026 0.000 0.648 245 G HN 1.051 nan 8.290 nan 0.000 0.538 246 E N 1.297 121.546 120.200 0.081 0.000 2.191 246 E HA 0.505 4.855 4.350 -0.000 0.000 0.274 246 E C -2.382 174.264 176.600 0.075 0.000 0.948 246 E CA -2.100 54.325 56.400 0.041 0.000 0.802 246 E CB 2.277 32.007 29.700 0.050 0.000 1.137 246 E HN 0.183 nan 8.360 nan 0.000 0.397 247 P HA 0.143 nan 4.420 nan 0.000 0.284 247 P C -1.417 175.568 177.300 -0.524 0.000 1.253 247 P CA -0.142 62.817 63.100 -0.236 0.000 0.800 247 P CB 0.600 32.154 31.700 -0.243 0.000 0.961 248 Y N 1.406 121.306 120.300 -0.667 0.000 2.492 248 Y HA 0.487 5.037 4.550 -0.000 0.000 0.346 248 Y C -0.212 175.240 175.900 -0.747 0.000 0.997 248 Y CA -0.435 57.367 58.100 -0.497 0.000 1.025 248 Y CB 1.882 40.208 38.460 -0.223 0.000 1.263 248 Y HN 0.213 nan 8.280 nan 0.000 0.454 249 F N 0.845 120.864 119.950 0.115 0.000 2.495 249 F HA 0.648 5.175 4.527 -0.000 0.000 0.327 249 F C -0.125 175.692 175.800 0.028 0.000 1.103 249 F CA -0.823 57.215 58.000 0.064 0.000 0.949 249 F CB 2.169 41.185 39.000 0.026 0.000 1.142 249 F HN 0.228 nan 8.300 nan 0.000 0.457 250 T N 1.418 116.065 114.554 0.155 0.000 2.792 250 T HA 0.577 4.926 4.350 -0.000 0.000 0.280 250 T C 0.056 174.657 174.700 -0.165 0.000 0.990 250 T CA -0.871 61.185 62.100 -0.073 0.000 0.960 250 T CB 1.464 70.205 68.868 -0.212 0.000 0.939 250 T HN 0.850 nan 8.240 nan 0.000 0.439 251 G N 2.094 110.749 108.800 -0.242 0.000 2.322 251 G HA2 0.618 4.578 3.960 -0.000 0.000 0.309 251 G HA3 0.618 4.578 3.960 -0.000 0.000 0.309 251 G C -0.951 173.681 174.900 -0.448 0.000 1.121 251 G CA -0.508 44.473 45.100 -0.198 0.000 0.886 251 G HN 0.565 nan 8.290 nan 0.000 0.447 252 F N 1.409 121.402 119.950 0.072 0.000 2.443 252 F HA 0.565 5.092 4.527 -0.000 0.000 0.335 252 F C 0.151 176.009 175.800 0.097 0.000 1.104 252 F CA -0.871 57.177 58.000 0.079 0.000 1.013 252 F CB 2.574 41.621 39.000 0.079 0.000 1.136 252 F HN 0.183 nan 8.300 nan 0.000 0.470 253 V N 3.123 123.209 119.914 0.287 0.000 2.577 253 V HA 0.510 4.630 4.120 -0.000 0.000 0.303 253 V C -0.646 175.586 176.094 0.229 0.000 1.042 253 V CA -0.892 61.554 62.300 0.243 0.000 0.872 253 V CB 1.940 33.925 31.823 0.271 0.000 0.998 253 V HN 0.634 nan 8.190 nan 0.000 0.423 254 R N 2.990 123.626 120.500 0.226 0.000 2.255 254 R HA 0.395 4.734 4.340 -0.000 0.000 0.326 254 R C -0.381 176.041 176.300 0.204 0.000 0.986 254 R CA -0.366 55.845 56.100 0.186 0.000 0.847 254 R CB 0.906 31.299 30.300 0.155 0.000 1.111 254 R HN 0.759 nan 8.270 nan 0.000 0.452 255 D N 4.122 124.633 120.400 0.186 0.000 2.390 255 D HA 0.035 4.675 4.640 -0.000 0.000 0.249 255 D C 0.069 176.486 176.300 0.195 0.000 1.144 255 D CA 0.188 54.325 54.000 0.229 0.000 0.880 255 D CB 0.901 41.722 40.800 0.035 0.000 1.182 255 D HN 0.629 nan 8.370 nan 0.000 0.451 256 L N 3.051 124.417 121.223 0.238 0.000 2.959 256 L HA 0.083 4.423 4.340 -0.000 0.000 0.259 256 L C 2.033 179.035 176.870 0.219 0.000 1.185 256 L CA -0.231 54.714 54.840 0.175 0.000 0.998 256 L CB 0.297 42.394 42.059 0.062 0.000 1.337 256 L HN 0.344 nan 8.230 nan 0.000 0.555 257 T N 0.136 114.810 114.554 0.199 0.000 2.665 257 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 257 T C 1.685 176.452 174.700 0.112 0.000 1.035 257 T CA 2.184 64.372 62.100 0.145 0.000 1.151 257 T CB 0.073 68.982 68.868 0.067 0.000 0.862 257 T HN 0.390 nan 8.240 nan 0.000 0.438 258 E N 0.844 121.104 120.200 0.101 0.000 2.033 258 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 258 E C 2.045 178.665 176.600 0.033 0.000 1.011 258 E CA 1.788 58.212 56.400 0.039 0.000 0.815 258 E CB -0.331 29.368 29.700 -0.002 0.000 0.755 258 E HN 0.682 nan 8.360 nan 0.000 0.451 259 H N -0.212 118.873 119.070 0.024 0.000 2.319 259 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 259 H C 2.257 177.600 175.328 0.024 0.000 1.092 259 H CA 1.638 57.700 56.048 0.022 0.000 1.302 259 H CB -0.167 29.611 29.762 0.026 0.000 1.373 259 H HN 0.396 nan 8.280 nan 0.000 0.497 260 Q N 0.975 120.886 119.800 0.185 0.000 2.124 260 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 260 Q C 2.145 178.189 176.000 0.073 0.000 0.977 260 Q CA 1.258 57.126 55.803 0.109 0.000 0.850 260 Q CB 0.106 28.903 28.738 0.098 0.000 0.901 260 Q HN 0.557 nan 8.270 nan 0.000 0.429 261 Q N -0.945 118.893 119.800 0.063 0.000 2.167 261 Q HA -0.098 4.241 4.340 -0.000 0.000 0.202 261 Q C 1.907 177.918 176.000 0.019 0.000 0.970 261 Q CA 1.675 57.499 55.803 0.035 0.000 0.855 261 Q CB 0.238 28.990 28.738 0.025 0.000 0.911 261 Q HN 0.400 nan 8.270 nan 0.000 0.438 262 T N 0.766 115.327 114.554 0.012 0.000 2.777 262 T HA -0.222 4.128 4.350 -0.000 0.000 0.266 262 T C 1.724 176.431 174.700 0.011 0.000 1.040 262 T CA 1.518 63.616 62.100 -0.003 0.000 1.141 262 T CB -0.183 68.668 68.868 -0.028 0.000 0.868 262 T HN 0.409 nan 8.240 nan 0.000 0.444 263 Q N 1.157 120.975 119.800 0.029 0.000 2.079 263 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 263 Q C 2.474 178.489 176.000 0.025 0.000 0.974 263 Q CA 1.499 57.321 55.803 0.033 0.000 0.840 263 Q CB -0.389 28.379 28.738 0.050 0.000 0.898 263 Q HN 0.484 nan 8.270 nan 0.000 0.430 264 A N 1.257 124.093 122.820 0.027 0.000 1.865 264 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 264 A C 2.180 179.773 177.584 0.014 0.000 1.191 264 A CA 1.797 53.847 52.037 0.021 0.000 0.623 264 A CB -0.717 18.297 19.000 0.023 0.000 0.826 264 A HN 0.427 nan 8.150 nan 0.000 0.444 265 R N -0.017 120.490 120.500 0.011 0.000 2.080 265 R HA -0.045 4.295 4.340 -0.000 0.000 0.236 265 R C 1.989 178.292 176.300 0.005 0.000 1.137 265 R CA 1.845 57.949 56.100 0.006 0.000 0.943 265 R CB -0.935 29.366 30.300 0.002 0.000 0.846 265 R HN 0.504 nan 8.270 nan 0.000 0.431 266 L N 0.416 121.642 121.223 0.005 0.000 2.081 266 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 266 L C 2.753 179.627 176.870 0.007 0.000 1.080 266 L CA 2.037 56.880 54.840 0.005 0.000 0.754 266 L CB -0.530 41.532 42.059 0.006 0.000 0.893 266 L HN 0.488 nan 8.230 nan 0.000 0.433 267 Q N 0.260 120.066 119.800 0.010 0.000 2.119 267 Q HA -0.264 4.076 4.340 -0.000 0.000 0.201 267 Q C 2.036 178.041 176.000 0.008 0.000 0.972 267 Q CA 1.626 57.435 55.803 0.010 0.000 0.847 267 Q CB -0.024 28.721 28.738 0.012 0.000 0.903 267 Q HN 0.464 nan 8.270 nan 0.000 0.433 268 E N -0.420 119.784 120.200 0.008 0.000 2.409 268 E HA -0.052 4.298 4.350 -0.000 0.000 0.198 268 E C 0.027 176.630 176.600 0.005 0.000 1.024 268 E CA 0.082 56.486 56.400 0.006 0.000 0.861 268 E CB 0.234 29.938 29.700 0.007 0.000 0.788 268 E HN 0.323 nan 8.360 nan 0.000 0.521 269 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