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 1lsw_1_A DATA FIRST_RESID 154 DATA SEQUENCE DAMIVIDGHG IIQLFSTAAE RLFGWSELEA IGQNVNILMP EPDRSRHDSY DATA SEQUENCE ISRYRTTSDP HIIGIGRIVT GKRRDGTTFP MHLSIGEMQS GGEPYFTGFV DATA SEQUENCE RDLTEHQQTQ ARLQELQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 154 D HA 0.000 nan 4.640 nan 0.000 0.175 154 D C 0.000 176.371 176.300 0.118 0.000 2.045 154 D CA 0.000 54.066 54.000 0.110 0.000 0.868 154 D CB 0.000 40.891 40.800 0.151 0.000 0.688 155 A N 0.379 123.272 122.820 0.121 0.000 2.363 155 A HA 0.605 4.925 4.320 0.000 0.000 0.270 155 A C 0.014 177.656 177.584 0.097 0.000 1.121 155 A CA -0.124 51.963 52.037 0.084 0.000 0.800 155 A CB -0.042 19.040 19.000 0.135 0.000 1.052 155 A HN 0.501 nan 8.150 nan 0.000 0.493 156 M N 2.893 122.489 119.600 -0.007 0.000 2.395 156 M HA 0.829 5.309 4.480 0.000 0.000 0.307 156 M C -1.861 174.353 176.300 -0.143 0.000 1.091 156 M CA -0.264 54.981 55.300 -0.092 0.000 0.919 156 M CB 1.457 34.043 32.600 -0.023 0.000 1.662 156 M HN 0.482 nan 8.290 nan 0.000 0.440 157 I N 3.612 124.084 120.570 -0.162 0.000 2.686 157 I HA 0.645 4.815 4.170 0.000 0.000 0.295 157 I C -1.232 174.852 176.117 -0.055 0.000 1.114 157 I CA -1.144 60.130 61.300 -0.043 0.000 1.038 157 I CB 2.643 40.656 38.000 0.021 0.000 1.238 157 I HN 0.527 nan 8.210 nan 0.000 0.420 158 V N 5.888 125.819 119.914 0.028 0.000 2.540 158 V HA 0.572 4.692 4.120 0.000 0.000 0.302 158 V C -0.275 175.893 176.094 0.124 0.000 1.035 158 V CA -0.542 61.794 62.300 0.060 0.000 0.873 158 V CB 2.000 33.853 31.823 0.049 0.000 0.992 158 V HN 0.582 nan 8.190 nan 0.000 0.428 159 I N 0.816 121.491 120.570 0.176 0.000 2.892 159 I HA 0.802 4.972 4.170 0.000 0.000 0.306 159 I C -0.449 175.784 176.117 0.194 0.000 1.078 159 I CA -0.874 60.526 61.300 0.168 0.000 1.032 159 I CB 2.314 40.395 38.000 0.136 0.000 1.229 159 I HN 0.625 nan 8.210 nan 0.000 0.435 160 D N 2.773 123.206 120.400 0.054 0.000 2.440 160 D HA 0.213 4.853 4.640 0.000 0.000 0.269 160 D C 1.258 177.487 176.300 -0.118 0.000 1.249 160 D CA -0.307 53.523 54.000 -0.283 0.000 1.055 160 D CB 0.371 40.960 40.800 -0.350 0.000 1.104 160 D HN 0.774 nan 8.370 nan 0.000 0.561 161 G N -2.101 106.522 108.800 -0.294 0.000 2.776 161 G HA2 -0.146 3.814 3.960 0.000 0.000 0.209 161 G HA3 -0.146 3.814 3.960 0.000 0.000 0.209 161 G C 0.626 175.376 174.900 -0.250 0.000 1.145 161 G CA 0.331 45.339 45.100 -0.153 0.000 0.791 161 G HN 0.498 nan 8.290 nan 0.000 0.530 162 H N -0.644 118.431 119.070 0.008 0.000 2.592 162 H HA 0.230 4.786 4.556 0.000 0.000 0.279 162 H C 1.953 177.285 175.328 0.007 0.000 1.089 162 H CA 0.073 56.120 56.048 -0.002 0.000 1.150 162 H CB 0.611 30.357 29.762 -0.027 0.000 1.575 162 H HN 0.348 nan 8.280 nan 0.000 0.547 163 G N 1.327 110.194 108.800 0.111 0.000 2.148 163 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 163 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 163 G C 0.131 175.055 174.900 0.040 0.000 0.981 163 G CA -0.019 45.134 45.100 0.089 0.000 0.670 163 G HN 0.187 nan 8.290 nan 0.000 0.528 164 I N 1.503 122.102 120.570 0.047 0.000 2.371 164 I HA 0.313 4.483 4.170 0.000 0.000 0.290 164 I C 1.318 177.444 176.117 0.016 0.000 1.028 164 I CA -1.514 59.791 61.300 0.009 0.000 1.345 164 I CB 0.811 38.825 38.000 0.023 0.000 1.407 164 I HN 0.055 nan 8.210 nan 0.000 0.501 165 I N 6.854 127.404 120.570 -0.034 0.000 2.581 165 I HA -0.066 4.104 4.170 0.000 0.000 0.285 165 I C 1.373 177.503 176.117 0.021 0.000 1.129 165 I CA 0.120 61.409 61.300 -0.018 0.000 1.397 165 I CB 0.503 38.431 38.000 -0.119 0.000 1.399 165 I HN 0.565 nan 8.210 nan 0.000 0.537 166 Q N 6.082 125.932 119.800 0.082 0.000 2.324 166 Q HA 0.343 4.683 4.340 0.000 0.000 0.207 166 Q C 0.029 176.074 176.000 0.076 0.000 0.928 166 Q CA 0.821 56.680 55.803 0.094 0.000 0.890 166 Q CB 0.722 29.558 28.738 0.164 0.000 1.001 166 Q HN 0.572 nan 8.270 nan 0.000 0.517 167 L N -0.326 120.955 121.223 0.096 0.000 2.409 167 L HA 0.520 4.861 4.340 0.000 0.000 0.262 167 L C -1.386 175.610 176.870 0.211 0.000 0.992 167 L CA -0.850 54.057 54.840 0.112 0.000 0.817 167 L CB 2.403 44.497 42.059 0.058 0.000 1.350 167 L HN -0.121 nan 8.230 nan 0.000 0.411 168 F N 1.729 121.684 119.950 0.008 0.000 2.831 168 F HA 0.367 4.894 4.527 0.000 0.000 0.346 168 F C 0.260 176.091 175.800 0.051 0.000 1.224 168 F CA -0.621 57.393 58.000 0.023 0.000 1.048 168 F CB 1.616 40.628 39.000 0.020 0.000 1.339 168 F HN 0.494 nan 8.300 nan 0.000 0.514 169 S N 2.496 118.105 115.700 -0.152 0.000 2.589 169 S HA 0.162 4.632 4.470 0.000 0.000 0.265 169 S C 1.122 175.658 174.600 -0.106 0.000 1.342 169 S CA 0.121 58.268 58.200 -0.087 0.000 1.005 169 S CB 1.195 64.359 63.200 -0.060 0.000 0.909 169 S HN 0.668 nan 8.310 nan 0.000 0.555 170 T N 1.841 116.385 114.554 -0.017 0.000 2.684 170 T HA -0.106 4.244 4.350 0.000 0.000 0.267 170 T C 2.176 176.866 174.700 -0.017 0.000 1.036 170 T CA 1.729 63.836 62.100 0.011 0.000 1.148 170 T CB -1.026 67.857 68.868 0.025 0.000 0.863 170 T HN 0.846 nan 8.240 nan 0.000 0.436 171 A N 1.273 124.074 122.820 -0.031 0.000 1.972 171 A HA 0.152 4.472 4.320 0.000 0.000 0.219 171 A C 2.590 180.137 177.584 -0.061 0.000 1.169 171 A CA 1.787 53.805 52.037 -0.031 0.000 0.635 171 A CB -0.945 18.050 19.000 -0.008 0.000 0.810 171 A HN 0.522 nan 8.150 nan 0.000 0.446 172 A N -0.183 122.535 122.820 -0.170 0.000 1.968 172 A HA -0.107 4.213 4.320 0.000 0.000 0.217 172 A C 1.869 179.402 177.584 -0.084 0.000 1.169 172 A CA 1.443 53.332 52.037 -0.246 0.000 0.638 172 A CB -0.418 18.053 19.000 -0.881 0.000 0.812 172 A HN 0.639 nan 8.150 nan 0.000 0.446 173 E N -0.180 119.995 120.200 -0.041 0.000 2.051 173 E HA -0.202 4.148 4.350 0.000 0.000 0.192 173 E C 2.294 179.010 176.600 0.192 0.000 0.991 173 E CA 1.251 57.835 56.400 0.306 0.000 0.799 173 E CB -0.211 29.645 29.700 0.260 0.000 0.748 173 E HN 0.542 nan 8.360 nan 0.000 0.449 174 R N 0.296 120.837 120.500 0.069 0.000 2.081 174 R HA -0.151 4.189 4.340 0.000 0.000 0.235 174 R C 2.462 178.733 176.300 -0.049 0.000 1.131 174 R CA 0.992 57.096 56.100 0.007 0.000 0.960 174 R CB -0.368 29.919 30.300 -0.022 0.000 0.856 174 R HN 0.128 nan 8.270 nan 0.000 0.436 175 L N -0.257 120.917 121.223 -0.081 0.000 2.044 175 L HA -0.026 4.314 4.340 0.000 0.000 0.205 175 L C 1.602 178.281 176.870 -0.318 0.000 1.075 175 L CA 1.741 56.407 54.840 -0.290 0.000 0.747 175 L CB -0.244 41.578 42.059 -0.395 0.000 0.903 175 L HN -0.017 nan 8.230 nan 0.000 0.435 176 F N -0.055 119.976 119.950 0.133 0.000 2.743 176 F HA 0.341 4.868 4.527 0.000 0.000 0.297 176 F C 1.895 177.765 175.800 0.116 0.000 1.131 176 F CA 0.618 58.782 58.000 0.273 0.000 1.426 176 F CB -0.311 39.039 39.000 0.583 0.000 1.116 176 F HN 0.225 nan 8.300 nan 0.000 0.583 177 G N -0.643 108.275 108.800 0.196 0.000 2.143 177 G HA2 -0.297 3.663 3.960 0.000 0.000 0.249 177 G HA3 -0.297 3.663 3.960 0.000 0.000 0.249 177 G C -0.349 174.465 174.900 -0.143 0.000 0.981 177 G CA -0.299 44.774 45.100 -0.046 0.000 0.665 177 G HN 0.311 nan 8.290 nan 0.000 0.528 178 W N 1.104 122.556 121.300 0.253 0.000 2.666 178 W HA 0.666 5.326 4.660 0.000 0.000 0.334 178 W C 0.859 177.493 176.519 0.192 0.000 1.051 178 W CA -0.349 57.071 57.345 0.125 0.000 1.224 178 W CB 1.472 30.897 29.460 -0.059 0.000 1.405 178 W HN 0.454 nan 8.180 nan 0.000 0.513 179 S N 0.202 116.105 115.700 0.337 0.000 2.624 179 S HA 0.070 4.540 4.470 0.000 0.000 0.263 179 S C 1.108 175.844 174.600 0.227 0.000 1.287 179 S CA -0.178 58.183 58.200 0.268 0.000 0.990 179 S CB 1.471 64.771 63.200 0.167 0.000 0.950 179 S HN 0.730 nan 8.310 nan 0.000 0.561 180 E N 0.439 120.798 120.200 0.265 0.000 2.085 180 E HA -0.162 4.188 4.350 0.000 0.000 0.194 180 E C 1.745 178.379 176.600 0.056 0.000 0.994 180 E CA 1.130 57.667 56.400 0.229 0.000 0.801 180 E CB -0.251 29.585 29.700 0.227 0.000 0.743 180 E HN 0.753 nan 8.360 nan 0.000 0.453 181 L N 0.511 121.769 121.223 0.058 0.000 2.093 181 L HA -0.168 4.172 4.340 0.000 0.000 0.208 181 L C 2.385 179.242 176.870 -0.021 0.000 1.085 181 L CA 1.453 56.304 54.840 0.019 0.000 0.755 181 L CB -0.233 41.848 42.059 0.036 0.000 0.904 181 L HN 0.231 nan 8.230 nan 0.000 0.435 182 E N -0.334 119.867 120.200 0.002 0.000 2.106 182 E HA -0.172 4.178 4.350 0.000 0.000 0.192 182 E C 2.200 178.670 176.600 -0.217 0.000 0.984 182 E CA 1.014 57.402 56.400 -0.019 0.000 0.806 182 E CB -0.081 29.726 29.700 0.178 0.000 0.750 182 E HN 0.501 nan 8.360 nan 0.000 0.458 183 A N 1.498 124.112 122.820 -0.344 0.000 1.872 183 A HA -0.038 4.282 4.320 0.000 0.000 0.214 183 A C 1.329 178.650 177.584 -0.438 0.000 1.187 183 A CA 0.347 51.988 52.037 -0.661 0.000 0.614 183 A CB -0.443 17.725 19.000 -1.386 0.000 0.826 183 A HN 0.082 nan 8.150 nan 0.000 0.442 184 I N -0.132 120.281 120.570 -0.261 0.000 2.752 184 I HA 0.225 4.395 4.170 0.000 0.000 0.289 184 I C 1.576 177.614 176.117 -0.132 0.000 1.197 184 I CA 1.275 62.493 61.300 -0.137 0.000 1.432 184 I CB 0.329 38.301 38.000 -0.047 0.000 1.359 184 I HN 0.588 nan 8.210 nan 0.000 0.571 185 G N 4.129 112.864 108.800 -0.108 0.000 2.254 185 G HA2 -0.178 3.782 3.960 0.000 0.000 0.225 185 G HA3 -0.178 3.782 3.960 0.000 0.000 0.225 185 G C 0.229 175.048 174.900 -0.135 0.000 1.003 185 G CA -0.539 44.503 45.100 -0.097 0.000 0.622 185 G HN 0.511 nan 8.290 nan 0.000 0.507 186 Q N 0.629 120.303 119.800 -0.209 0.000 2.227 186 Q HA 0.439 4.779 4.340 0.000 0.000 0.245 186 Q C 0.223 176.095 176.000 -0.213 0.000 0.926 186 Q CA -0.638 55.014 55.803 -0.251 0.000 0.895 186 Q CB 1.068 29.562 28.738 -0.407 0.000 1.230 186 Q HN 0.507 nan 8.270 nan 0.000 0.450 187 N N -0.651 117.939 118.700 -0.183 0.000 2.479 187 N HA -0.043 4.697 4.740 0.000 0.000 0.257 187 N C 0.991 176.381 175.510 -0.200 0.000 1.232 187 N CA -0.062 52.904 53.050 -0.139 0.000 0.920 187 N CB 0.781 39.203 38.487 -0.107 0.000 1.105 187 N HN 0.353 nan 8.380 nan 0.000 0.444 188 V N 2.720 122.530 119.914 -0.172 0.000 2.720 188 V HA -0.205 3.915 4.120 0.000 0.000 0.256 188 V C 1.621 177.528 176.094 -0.312 0.000 1.082 188 V CA 2.064 64.218 62.300 -0.243 0.000 1.101 188 V CB -1.074 30.625 31.823 -0.207 0.000 0.693 188 V HN 0.929 nan 8.190 nan 0.000 0.479 189 N N 1.669 120.208 118.700 -0.268 0.000 2.588 189 N HA -0.189 4.551 4.740 0.000 0.000 0.190 189 N C 1.405 176.811 175.510 -0.173 0.000 1.094 189 N CA 2.002 54.910 53.050 -0.237 0.000 0.921 189 N CB -1.131 37.279 38.487 -0.130 0.000 0.959 189 N HN 0.736 nan 8.380 nan 0.000 0.448 190 I N -3.454 116.989 120.570 -0.212 0.000 3.291 190 I HA 0.085 4.255 4.170 0.000 0.000 0.279 190 I C 0.946 177.020 176.117 -0.073 0.000 1.294 190 I CA 0.690 61.881 61.300 -0.180 0.000 1.428 190 I CB -0.161 37.605 38.000 -0.389 0.000 1.070 190 I HN 0.004 nan 8.210 nan 0.000 0.478 191 L N 1.879 123.026 121.223 -0.126 0.000 2.667 191 L HA 0.415 4.755 4.340 0.000 0.000 0.232 191 L C 0.432 177.358 176.870 0.094 0.000 1.138 191 L CA -0.135 54.690 54.840 -0.025 0.000 0.921 191 L CB -0.234 41.593 42.059 -0.388 0.000 1.180 191 L HN 0.411 nan 8.230 nan 0.000 0.487 192 M N -1.690 117.928 119.600 0.029 0.000 2.575 192 M HA 0.690 5.170 4.480 0.000 0.000 0.284 192 M C -3.059 173.265 176.300 0.040 0.000 1.253 192 M CA -1.770 53.548 55.300 0.030 0.000 0.861 192 M CB 2.563 35.148 32.600 -0.025 0.000 1.733 192 M HN -0.352 nan 8.290 nan 0.000 0.462 193 P HA 0.340 nan 4.420 nan 0.000 0.281 193 P C -1.071 176.249 177.300 0.035 0.000 1.281 193 P CA -0.222 62.906 63.100 0.046 0.000 0.811 193 P CB 0.840 32.569 31.700 0.048 0.000 1.154 194 E N 0.846 121.065 120.200 0.032 0.000 2.373 194 E HA 0.118 4.468 4.350 0.000 0.000 0.263 194 E C -1.226 175.396 176.600 0.036 0.000 1.073 194 E CA -1.363 55.053 56.400 0.026 0.000 0.894 194 E CB 0.075 29.787 29.700 0.020 0.000 1.008 194 E HN 0.409 nan 8.360 nan 0.000 0.420 195 P HA -0.004 nan 4.420 nan 0.000 0.236 195 P C 0.276 177.605 177.300 0.048 0.000 1.177 195 P CA 0.396 63.521 63.100 0.042 0.000 0.773 195 P CB 0.541 32.273 31.700 0.053 0.000 0.878 196 D N 0.713 121.165 120.400 0.086 0.000 2.104 196 D HA -0.154 4.486 4.640 0.000 0.000 0.194 196 D C 2.082 178.376 176.300 -0.009 0.000 0.994 196 D CA 0.932 55.006 54.000 0.123 0.000 0.830 196 D CB -0.378 40.548 40.800 0.211 0.000 0.959 196 D HN 0.153 nan 8.370 nan 0.000 0.452 197 R N 0.545 121.043 120.500 -0.002 0.000 2.143 197 R HA -0.175 4.165 4.340 0.000 0.000 0.239 197 R C 2.237 178.498 176.300 -0.065 0.000 1.126 197 R CA 2.116 58.196 56.100 -0.034 0.000 0.927 197 R CB -0.263 30.025 30.300 -0.020 0.000 0.860 197 R HN 0.014 nan 8.270 nan 0.000 0.433 198 S N -0.336 115.325 115.700 -0.065 0.000 2.453 198 S HA -0.011 4.459 4.470 0.000 0.000 0.231 198 S C 1.594 176.109 174.600 -0.142 0.000 1.005 198 S CA 0.887 59.039 58.200 -0.079 0.000 0.949 198 S CB -0.034 63.137 63.200 -0.049 0.000 0.774 198 S HN 0.365 nan 8.310 nan 0.000 0.510 199 R N -0.259 120.103 120.500 -0.231 0.000 2.300 199 R HA 0.175 4.515 4.340 0.000 0.000 0.199 199 R C 1.844 177.601 176.300 -0.905 0.000 0.920 199 R CA 0.035 55.865 56.100 -0.450 0.000 1.046 199 R CB -0.141 29.925 30.300 -0.390 0.000 0.984 199 R HN 0.453 nan 8.270 nan 0.000 0.493 200 H N 1.451 120.101 119.070 -0.699 0.000 2.352 200 H HA -0.133 4.423 4.556 0.000 0.000 0.299 200 H C 0.814 175.929 175.328 -0.356 0.000 1.097 200 H CA 1.741 57.418 56.048 -0.619 0.000 1.311 200 H CB 0.435 30.031 29.762 -0.276 0.000 1.377 200 H HN 0.128 nan 8.280 nan 0.000 0.504 201 D N -0.280 119.999 120.400 -0.202 0.000 2.149 201 D HA -0.144 4.496 4.640 0.000 0.000 0.198 201 D C 2.442 178.658 176.300 -0.140 0.000 0.990 201 D CA 1.607 55.534 54.000 -0.121 0.000 0.839 201 D CB -0.334 40.430 40.800 -0.060 0.000 0.948 201 D HN 0.467 nan 8.370 nan 0.000 0.460 202 S N -0.310 115.284 115.700 -0.177 0.000 2.402 202 S HA -0.176 4.294 4.470 0.000 0.000 0.229 202 S C 2.012 176.616 174.600 0.006 0.000 1.021 202 S CA 0.511 58.664 58.200 -0.077 0.000 0.974 202 S CB -0.577 62.593 63.200 -0.050 0.000 0.800 202 S HN 0.152 nan 8.310 nan 0.000 0.484 203 Y N 1.999 122.184 120.300 -0.192 0.000 2.145 203 Y HA 0.091 4.641 4.550 0.000 0.000 0.286 203 Y C 2.377 178.128 175.900 -0.249 0.000 1.145 203 Y CA -0.054 57.895 58.100 -0.251 0.000 1.148 203 Y CB -1.079 37.136 38.460 -0.409 0.000 0.981 203 Y HN 0.286 nan 8.280 nan 0.000 0.507 204 I N -1.072 119.419 120.570 -0.132 0.000 2.202 204 I HA -0.292 3.878 4.170 0.000 0.000 0.242 204 I C 2.692 178.802 176.117 -0.011 0.000 1.091 204 I CA 1.620 62.844 61.300 -0.125 0.000 1.368 204 I CB -0.588 37.327 38.000 -0.141 0.000 1.058 204 I HN 0.125 nan 8.210 nan 0.000 0.410 205 S N 0.933 116.625 115.700 -0.014 0.000 2.359 205 S HA -0.258 4.212 4.470 0.000 0.000 0.224 205 S C 2.313 176.905 174.600 -0.012 0.000 1.035 205 S CA 1.534 59.733 58.200 -0.000 0.000 1.018 205 S CB -0.312 62.887 63.200 -0.003 0.000 0.876 205 S HN 0.301 nan 8.310 nan 0.000 0.448 206 R N -1.027 119.466 120.500 -0.012 0.000 2.083 206 R HA -0.173 4.167 4.340 0.000 0.000 0.237 206 R C 2.275 178.540 176.300 -0.058 0.000 1.137 206 R CA 2.031 58.110 56.100 -0.034 0.000 0.951 206 R CB -0.802 29.477 30.300 -0.035 0.000 0.851 206 R HN 0.634 nan 8.270 nan 0.000 0.434 207 Y N 1.317 121.530 120.300 -0.145 0.000 2.097 207 Y HA -0.213 4.337 4.550 0.000 0.000 0.282 207 Y C 2.205 178.071 175.900 -0.056 0.000 1.152 207 Y CA 1.896 59.912 58.100 -0.140 0.000 1.136 207 Y CB -0.228 38.123 38.460 -0.181 0.000 0.975 207 Y HN 0.013 nan 8.280 nan 0.000 0.498 208 R N -1.021 119.373 120.500 -0.177 0.000 2.152 208 R HA -0.114 4.226 4.340 0.000 0.000 0.232 208 R C 1.990 178.176 176.300 -0.190 0.000 1.117 208 R CA 1.676 57.666 56.100 -0.185 0.000 0.981 208 R CB -0.455 29.843 30.300 -0.002 0.000 0.870 208 R HN 0.336 nan 8.270 nan 0.000 0.451 209 T N -0.560 113.905 114.554 -0.148 0.000 2.937 209 T HA -0.066 4.284 4.350 0.000 0.000 0.260 209 T C 1.958 176.580 174.700 -0.130 0.000 1.051 209 T CA 1.631 63.665 62.100 -0.109 0.000 1.141 209 T CB 0.081 68.910 68.868 -0.066 0.000 0.879 209 T HN 0.467 nan 8.240 nan 0.000 0.459 210 T N -0.937 113.517 114.554 -0.167 0.000 3.040 210 T HA 0.153 4.503 4.350 0.000 0.000 0.252 210 T C 1.247 175.832 174.700 -0.191 0.000 1.064 210 T CA 0.702 62.718 62.100 -0.141 0.000 1.110 210 T CB -0.156 68.654 68.868 -0.097 0.000 0.921 210 T HN 0.171 nan 8.240 nan 0.000 0.480 211 S N 0.952 116.418 115.700 -0.389 0.000 3.490 211 S HA -0.144 4.326 4.470 0.000 0.000 0.301 211 S C -0.313 174.203 174.600 -0.140 0.000 1.233 211 S CA 0.895 58.817 58.200 -0.463 0.000 0.914 211 S CB -2.065 60.992 63.200 -0.238 0.000 1.047 211 S HN 0.869 nan 8.310 nan 0.000 0.602 212 D N 2.408 122.778 120.400 -0.051 0.000 2.443 212 D HA 0.418 5.058 4.640 0.000 0.000 0.221 212 D C -1.858 174.580 176.300 0.230 0.000 1.097 212 D CA -1.782 52.278 54.000 0.101 0.000 0.865 212 D CB 1.014 41.852 40.800 0.064 0.000 1.034 212 D HN 0.121 nan 8.370 nan 0.000 0.511 213 P HA 0.151 nan 4.420 nan 0.000 0.275 213 P C -0.137 177.318 177.300 0.258 0.000 1.228 213 P CA -0.069 63.161 63.100 0.216 0.000 0.786 213 P CB 1.321 33.100 31.700 0.132 0.000 0.927 214 H N 0.794 119.828 119.070 -0.060 0.000 3.017 214 H HA 0.311 4.868 4.556 0.000 0.000 0.255 214 H C 1.300 176.563 175.328 -0.108 0.000 0.990 214 H CA 0.078 56.074 56.048 -0.086 0.000 1.205 214 H CB 1.043 30.728 29.762 -0.128 0.000 1.460 214 H HN 0.266 nan 8.280 nan 0.000 0.478 215 I N 0.212 120.772 120.570 -0.017 0.000 4.399 215 I HA 0.069 4.239 4.170 0.000 0.000 0.301 215 I C 0.229 176.310 176.117 -0.059 0.000 1.198 215 I CA -0.019 61.247 61.300 -0.057 0.000 1.315 215 I CB 1.135 39.082 38.000 -0.088 0.000 1.452 215 I HN -0.029 nan 8.210 nan 0.000 0.457 216 I N 2.773 123.268 120.570 -0.124 0.000 2.826 216 I HA -0.070 4.100 4.170 0.000 0.000 0.295 216 I C 1.461 177.577 176.117 -0.002 0.000 1.213 216 I CA 1.383 62.634 61.300 -0.081 0.000 1.436 216 I CB 0.090 37.980 38.000 -0.182 0.000 1.348 216 I HN 0.552 nan 8.210 nan 0.000 0.570 217 G N 5.204 114.027 108.800 0.039 0.000 2.168 217 G HA2 -0.289 3.671 3.960 0.000 0.000 0.263 217 G HA3 -0.289 3.671 3.960 0.000 0.000 0.263 217 G C 0.598 175.526 174.900 0.048 0.000 0.977 217 G CA 0.741 45.873 45.100 0.053 0.000 0.659 217 G HN 0.674 nan 8.290 nan 0.000 0.533 218 I N -0.731 119.863 120.570 0.041 0.000 4.046 218 I HA 0.478 4.648 4.170 0.000 0.000 0.285 218 I C 1.428 177.584 176.117 0.065 0.000 1.183 218 I CA 0.588 61.912 61.300 0.041 0.000 1.337 218 I CB 0.575 38.587 38.000 0.020 0.000 1.478 218 I HN 1.051 nan 8.210 nan 0.000 0.452 219 G N 2.118 110.941 108.800 0.040 0.000 2.690 219 G HA2 -0.082 3.879 3.960 0.000 0.000 0.686 219 G HA3 -0.082 3.879 3.960 0.000 0.000 0.686 219 G C -0.665 174.198 174.900 -0.061 0.000 1.277 219 G CA -0.513 44.597 45.100 0.016 0.000 0.799 219 G HN 0.489 nan 8.290 nan 0.000 0.613 220 R N -0.434 119.912 120.500 -0.256 0.000 2.644 220 R HA 0.552 4.892 4.340 0.000 0.000 0.257 220 R C -1.034 175.144 176.300 -0.202 0.000 1.082 220 R CA -0.888 55.123 56.100 -0.148 0.000 0.927 220 R CB 0.920 31.155 30.300 -0.108 0.000 1.258 220 R HN 0.745 nan 8.270 nan 0.000 0.459 221 I N 5.439 125.977 120.570 -0.054 0.000 2.315 221 I HA 0.457 4.627 4.170 0.000 0.000 0.291 221 I C 0.124 176.218 176.117 -0.039 0.000 1.006 221 I CA -0.659 60.631 61.300 -0.017 0.000 1.265 221 I CB 1.399 39.428 38.000 0.048 0.000 1.387 221 I HN 0.502 nan 8.210 nan 0.000 0.475 222 V N 2.031 121.910 119.914 -0.057 0.000 3.105 222 V HA 0.626 4.746 4.120 0.000 0.000 0.311 222 V C -0.324 175.706 176.094 -0.107 0.000 1.287 222 V CA -0.621 61.642 62.300 -0.061 0.000 1.066 222 V CB 1.966 33.760 31.823 -0.049 0.000 1.105 222 V HN 0.576 nan 8.190 nan 0.000 0.462 223 T N 1.494 115.984 114.554 -0.106 0.000 2.749 223 T HA 0.733 5.083 4.350 0.000 0.000 0.287 223 T C 0.232 174.794 174.700 -0.229 0.000 0.970 223 T CA 0.334 62.331 62.100 -0.171 0.000 0.980 223 T CB 0.791 69.616 68.868 -0.072 0.000 0.924 223 T HN 1.295 nan 8.240 nan 0.000 0.456 224 G N 1.886 110.364 108.800 -0.537 0.000 2.491 224 G HA2 0.663 4.623 3.960 0.000 0.000 0.327 224 G HA3 0.663 4.623 3.960 0.000 0.000 0.327 224 G C -1.044 173.764 174.900 -0.154 0.000 1.189 224 G CA -0.707 44.154 45.100 -0.398 0.000 0.956 224 G HN 0.637 nan 8.290 nan 0.000 0.491 225 K N 0.090 120.636 120.400 0.244 0.000 2.443 225 K HA 0.425 4.745 4.320 0.000 0.000 0.252 225 K C -0.110 176.816 176.600 0.543 0.000 0.933 225 K CA -0.696 55.794 56.287 0.339 0.000 0.792 225 K CB 1.766 34.398 32.500 0.221 0.000 1.185 225 K HN 0.496 nan 8.250 nan 0.000 0.425 226 R N 1.840 122.599 120.500 0.431 0.000 2.546 226 R HA 0.242 4.582 4.340 0.000 0.000 0.266 226 R C 1.274 177.671 176.300 0.163 0.000 1.086 226 R CA -0.445 55.843 56.100 0.313 0.000 1.160 226 R CB 0.749 31.116 30.300 0.111 0.000 1.138 226 R HN 0.655 nan 8.270 nan 0.000 0.567 227 R N 1.063 121.505 120.500 -0.097 0.000 2.091 227 R HA -0.168 4.172 4.340 0.000 0.000 0.238 227 R C 1.026 177.201 176.300 -0.208 0.000 1.136 227 R CA 2.384 58.221 56.100 -0.438 0.000 0.959 227 R CB -0.263 29.386 30.300 -1.085 0.000 0.856 227 R HN 0.715 nan 8.270 nan 0.000 0.437 228 D N -1.414 118.901 120.400 -0.142 0.000 2.392 228 D HA 0.006 4.646 4.640 0.000 0.000 0.228 228 D C 1.097 177.390 176.300 -0.011 0.000 1.003 228 D CA 1.024 54.978 54.000 -0.077 0.000 0.917 228 D CB 0.006 40.765 40.800 -0.068 0.000 0.890 228 D HN 0.491 nan 8.370 nan 0.000 0.532 229 G N -0.401 108.419 108.800 0.032 0.000 2.195 229 G HA2 -0.269 3.691 3.960 0.000 0.000 0.246 229 G HA3 -0.269 3.691 3.960 0.000 0.000 0.246 229 G C 0.488 175.438 174.900 0.085 0.000 0.984 229 G CA 0.414 45.556 45.100 0.069 0.000 0.633 229 G HN 0.803 nan 8.290 nan 0.000 0.525 230 T N 0.342 114.946 114.554 0.083 0.000 2.913 230 T HA 0.576 4.926 4.350 0.000 0.000 0.297 230 T C 0.555 175.365 174.700 0.183 0.000 1.029 230 T CA 0.654 62.815 62.100 0.101 0.000 1.104 230 T CB 1.734 70.641 68.868 0.066 0.000 0.964 230 T HN 1.230 nan 8.240 nan 0.000 0.532 231 T N -0.046 114.613 114.554 0.175 0.000 2.945 231 T HA 0.761 5.111 4.350 0.000 0.000 0.286 231 T C -0.629 174.244 174.700 0.289 0.000 1.025 231 T CA -1.001 61.220 62.100 0.202 0.000 1.039 231 T CB 0.992 69.917 68.868 0.095 0.000 1.068 231 T HN 0.940 nan 8.240 nan 0.000 0.497 232 F N -1.369 118.601 119.950 0.033 0.000 2.678 232 F HA 0.776 5.303 4.527 0.000 0.000 0.308 232 F C -3.325 172.492 175.800 0.029 0.000 1.118 232 F CA -2.679 55.331 58.000 0.017 0.000 0.959 232 F CB 0.827 39.817 39.000 -0.016 0.000 1.305 232 F HN 0.451 nan 8.300 nan 0.000 0.443 233 P HA 0.500 nan 4.420 nan 0.000 0.288 233 P C -1.349 175.994 177.300 0.072 0.000 1.267 233 P CA -0.275 62.832 63.100 0.011 0.000 0.815 233 P CB 1.835 33.581 31.700 0.076 0.000 0.989 234 M N 0.511 120.098 119.600 -0.021 0.000 2.465 234 M HA 0.421 4.901 4.480 0.000 0.000 0.284 234 M C -0.995 175.343 176.300 0.063 0.000 1.212 234 M CA -0.904 54.440 55.300 0.073 0.000 0.910 234 M CB 2.638 35.248 32.600 0.018 0.000 1.725 234 M HN 0.264 nan 8.290 nan 0.000 0.477 235 H N 2.408 121.510 119.070 0.053 0.000 2.527 235 H HA 0.649 5.205 4.556 0.000 0.000 0.321 235 H C -2.108 173.266 175.328 0.076 0.000 1.087 235 H CA -0.489 55.582 56.048 0.040 0.000 1.337 235 H CB 1.699 31.474 29.762 0.021 0.000 1.440 235 H HN 0.765 nan 8.280 nan 0.000 0.490 236 L N 4.249 125.174 121.223 -0.496 0.000 2.333 236 L HA 0.361 4.702 4.340 0.000 0.000 0.280 236 L C -1.117 175.607 176.870 -0.244 0.000 1.004 236 L CA -0.186 54.530 54.840 -0.206 0.000 0.820 236 L CB 1.808 43.806 42.059 -0.102 0.000 1.247 236 L HN 0.449 nan 8.230 nan 0.000 0.416 237 S N 5.891 121.621 115.700 0.049 0.000 2.500 237 S HA 0.741 5.211 4.470 0.000 0.000 0.301 237 S C -0.594 174.123 174.600 0.195 0.000 1.092 237 S CA -0.445 57.853 58.200 0.164 0.000 1.030 237 S CB 1.365 64.756 63.200 0.318 0.000 1.031 237 S HN 0.527 nan 8.310 nan 0.000 0.483 238 I N 1.992 122.644 120.570 0.136 0.000 2.466 238 I HA 0.546 4.716 4.170 0.000 0.000 0.289 238 I C 0.441 176.657 176.117 0.164 0.000 1.026 238 I CA -0.602 60.763 61.300 0.108 0.000 1.078 238 I CB 2.011 40.007 38.000 -0.006 0.000 1.249 238 I HN 0.733 nan 8.210 nan 0.000 0.429 239 G N 3.918 112.848 108.800 0.217 0.000 2.417 239 G HA2 0.549 4.509 3.960 0.000 0.000 0.334 239 G HA3 0.549 4.509 3.960 0.000 0.000 0.334 239 G C -1.282 173.757 174.900 0.232 0.000 1.150 239 G CA -0.341 44.895 45.100 0.226 0.000 0.923 239 G HN 0.634 nan 8.290 nan 0.000 0.485 240 E N 0.803 121.116 120.200 0.189 0.000 2.183 240 E HA 0.635 4.985 4.350 0.000 0.000 0.271 240 E C -0.384 176.216 176.600 -0.001 0.000 0.919 240 E CA -0.534 55.927 56.400 0.101 0.000 0.781 240 E CB 1.245 31.053 29.700 0.180 0.000 1.140 240 E HN 0.413 nan 8.360 nan 0.000 0.402 241 M N 1.849 121.386 119.600 -0.104 0.000 2.704 241 M HA 0.405 4.885 4.480 0.000 0.000 0.284 241 M C -1.044 175.222 176.300 -0.058 0.000 1.275 241 M CA -0.978 54.297 55.300 -0.042 0.000 0.811 241 M CB 2.567 35.163 32.600 -0.006 0.000 1.741 241 M HN 0.336 nan 8.290 nan 0.000 0.458 242 Q N 0.813 120.612 119.800 -0.003 0.000 2.331 242 Q HA 0.658 4.998 4.340 0.000 0.000 0.272 242 Q C -1.645 174.387 176.000 0.052 0.000 1.062 242 Q CA -0.418 55.406 55.803 0.034 0.000 0.806 242 Q CB 2.721 31.461 28.738 0.002 0.000 1.312 242 Q HN 0.733 nan 8.270 nan 0.000 0.431 243 S N -0.485 115.293 115.700 0.129 0.000 2.566 243 S HA 0.551 5.021 4.470 0.000 0.000 0.273 243 S C 0.193 174.865 174.600 0.121 0.000 1.157 243 S CA 0.482 58.705 58.200 0.038 0.000 0.938 243 S CB 1.111 64.194 63.200 -0.195 0.000 1.087 243 S HN 0.919 nan 8.310 nan 0.000 0.474 244 G N 2.469 111.301 108.800 0.053 0.000 2.258 244 G HA2 0.003 3.963 3.960 0.000 0.000 0.274 244 G HA3 0.003 3.963 3.960 0.000 0.000 0.274 244 G C 1.424 176.358 174.900 0.057 0.000 1.021 244 G CA 1.142 46.277 45.100 0.058 0.000 0.798 244 G HN 2.302 nan 8.290 nan 0.000 0.507 245 G N -2.035 106.791 108.800 0.044 0.000 2.205 245 G HA2 -0.213 3.747 3.960 0.000 0.000 0.261 245 G HA3 -0.213 3.747 3.960 0.000 0.000 0.261 245 G C 0.077 174.982 174.900 0.007 0.000 0.980 245 G CA 1.006 46.119 45.100 0.021 0.000 0.632 245 G HN 1.019 nan 8.290 nan 0.000 0.533 246 E N 0.823 121.039 120.200 0.026 0.000 2.244 246 E HA 0.513 4.863 4.350 0.000 0.000 0.266 246 E C -2.631 173.903 176.600 -0.110 0.000 0.914 246 E CA -1.948 54.412 56.400 -0.067 0.000 0.794 246 E CB 2.470 32.095 29.700 -0.125 0.000 1.210 246 E HN 0.201 nan 8.360 nan 0.000 0.414 247 P HA 0.253 nan 4.420 nan 0.000 0.279 247 P C -1.093 175.852 177.300 -0.592 0.000 1.239 247 P CA -0.072 62.808 63.100 -0.365 0.000 0.789 247 P CB 0.519 31.985 31.700 -0.390 0.000 0.933 248 Y N 0.924 120.927 120.300 -0.495 0.000 2.545 248 Y HA 0.559 5.109 4.550 0.000 0.000 0.348 248 Y C -0.144 175.440 175.900 -0.527 0.000 1.002 248 Y CA -0.475 57.422 58.100 -0.338 0.000 1.039 248 Y CB 1.938 40.305 38.460 -0.155 0.000 1.271 248 Y HN 0.203 nan 8.280 nan 0.000 0.467 249 F N 0.022 120.046 119.950 0.123 0.000 2.565 249 F HA 0.583 5.110 4.527 0.000 0.000 0.313 249 F C -0.249 175.555 175.800 0.008 0.000 1.091 249 F CA -0.886 57.144 58.000 0.049 0.000 0.915 249 F CB 2.335 41.340 39.000 0.007 0.000 1.208 249 F HN 0.196 nan 8.300 nan 0.000 0.453 250 T N 1.680 116.313 114.554 0.131 0.000 2.779 250 T HA 0.618 4.968 4.350 0.000 0.000 0.280 250 T C 0.015 174.572 174.700 -0.239 0.000 0.987 250 T CA -0.774 61.261 62.100 -0.109 0.000 0.966 250 T CB 1.343 70.108 68.868 -0.171 0.000 0.933 250 T HN 0.840 nan 8.240 nan 0.000 0.442 251 G N 2.041 110.647 108.800 -0.323 0.000 2.416 251 G HA2 0.644 4.605 3.960 0.000 0.000 0.324 251 G HA3 0.644 4.605 3.960 0.000 0.000 0.324 251 G C -1.155 173.485 174.900 -0.434 0.000 1.194 251 G CA -0.505 44.446 45.100 -0.249 0.000 0.922 251 G HN 0.561 nan 8.290 nan 0.000 0.467 252 F N 1.852 121.855 119.950 0.089 0.000 2.402 252 F HA 0.454 4.981 4.527 0.000 0.000 0.355 252 F C 0.139 176.012 175.800 0.122 0.000 1.123 252 F CA -0.816 57.243 58.000 0.099 0.000 1.021 252 F CB 2.371 41.428 39.000 0.094 0.000 1.160 252 F HN 0.167 nan 8.300 nan 0.000 0.451 253 V N 3.285 123.370 119.914 0.285 0.000 2.417 253 V HA 0.829 4.949 4.120 0.000 0.000 0.291 253 V C 0.020 176.254 176.094 0.234 0.000 1.024 253 V CA -0.891 61.565 62.300 0.260 0.000 0.861 253 V CB 1.337 33.356 31.823 0.328 0.000 0.985 253 V HN 0.732 nan 8.190 nan 0.000 0.436 254 R N 1.908 122.546 120.500 0.230 0.000 2.337 254 R HA 0.535 4.875 4.340 0.000 0.000 0.319 254 R C -0.511 175.907 176.300 0.198 0.000 0.954 254 R CA -0.804 55.410 56.100 0.189 0.000 0.840 254 R CB 0.820 31.225 30.300 0.174 0.000 1.164 254 R HN 0.840 nan 8.270 nan 0.000 0.472 255 D N 2.187 122.689 120.400 0.170 0.000 2.401 255 D HA 0.076 4.716 4.640 0.000 0.000 0.254 255 D C 0.132 176.558 176.300 0.211 0.000 1.192 255 D CA -0.250 53.868 54.000 0.197 0.000 0.885 255 D CB 1.089 41.899 40.800 0.017 0.000 1.147 255 D HN 0.320 nan 8.370 nan 0.000 0.478 256 L N 3.654 125.028 121.223 0.253 0.000 2.808 256 L HA 0.128 4.468 4.340 0.000 0.000 0.246 256 L C 2.092 179.111 176.870 0.247 0.000 1.153 256 L CA 0.246 55.243 54.840 0.262 0.000 0.956 256 L CB -0.400 41.752 42.059 0.155 0.000 1.270 256 L HN 0.454 nan 8.230 nan 0.000 0.528 257 T N -0.715 113.956 114.554 0.195 0.000 2.653 257 T HA -0.304 4.046 4.350 0.000 0.000 0.268 257 T C 1.696 176.440 174.700 0.074 0.000 1.035 257 T CA 2.038 64.214 62.100 0.126 0.000 1.154 257 T CB 0.037 68.939 68.868 0.056 0.000 0.862 257 T HN 0.394 nan 8.240 nan 0.000 0.441 258 E N 0.132 120.349 120.200 0.029 0.000 2.058 258 E HA -0.225 4.125 4.350 0.000 0.000 0.194 258 E C 2.199 178.742 176.600 -0.094 0.000 0.997 258 E CA 1.217 57.575 56.400 -0.069 0.000 0.801 258 E CB -0.066 29.541 29.700 -0.155 0.000 0.746 258 E HN 0.642 nan 8.360 nan 0.000 0.450 259 H N -0.062 119.021 119.070 0.022 0.000 2.321 259 H HA -0.141 4.415 4.556 0.000 0.000 0.300 259 H C 2.225 177.567 175.328 0.024 0.000 1.087 259 H CA 1.686 57.747 56.048 0.021 0.000 1.319 259 H CB -0.187 29.591 29.762 0.027 0.000 1.379 259 H HN 0.366 nan 8.280 nan 0.000 0.501 260 Q N 0.873 120.769 119.800 0.159 0.000 2.084 260 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 260 Q C 2.200 178.236 176.000 0.060 0.000 0.978 260 Q CA 1.172 57.035 55.803 0.099 0.000 0.844 260 Q CB 0.194 28.989 28.738 0.095 0.000 0.898 260 Q HN 0.534 nan 8.270 nan 0.000 0.426 261 Q N -0.637 119.189 119.800 0.043 0.000 2.050 261 Q HA -0.135 4.206 4.340 0.000 0.000 0.202 261 Q C 2.123 178.128 176.000 0.009 0.000 0.980 261 Q CA 1.901 57.715 55.803 0.020 0.000 0.840 261 Q CB -0.093 28.648 28.738 0.005 0.000 0.898 261 Q HN 0.409 nan 8.270 nan 0.000 0.424 262 T N 1.235 115.787 114.554 -0.002 0.000 2.708 262 T HA -0.232 4.118 4.350 0.000 0.000 0.266 262 T C 1.812 176.518 174.700 0.010 0.000 1.037 262 T CA 1.625 63.721 62.100 -0.008 0.000 1.146 262 T CB -0.248 68.602 68.868 -0.030 0.000 0.865 262 T HN 0.357 nan 8.240 nan 0.000 0.435 263 Q N 0.684 120.500 119.800 0.027 0.000 2.096 263 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 263 Q C 2.396 178.410 176.000 0.024 0.000 0.982 263 Q CA 1.601 57.423 55.803 0.032 0.000 0.850 263 Q CB -0.290 28.478 28.738 0.049 0.000 0.901 263 Q HN 0.545 nan 8.270 nan 0.000 0.422 264 A N 0.540 123.374 122.820 0.024 0.000 1.929 264 A HA -0.146 4.174 4.320 0.000 0.000 0.216 264 A C 2.065 179.657 177.584 0.013 0.000 1.176 264 A CA 1.360 53.409 52.037 0.019 0.000 0.628 264 A CB -0.460 18.553 19.000 0.022 0.000 0.816 264 A HN 0.330 nan 8.150 nan 0.000 0.444 265 R N 0.131 120.637 120.500 0.010 0.000 2.066 265 R HA 0.040 4.380 4.340 0.000 0.000 0.232 265 R C 1.857 178.159 176.300 0.005 0.000 1.131 265 R CA 1.521 57.624 56.100 0.005 0.000 0.955 265 R CB -0.840 29.460 30.300 -0.000 0.000 0.851 265 R HN 0.481 nan 8.270 nan 0.000 0.432 266 L N 0.339 121.565 121.223 0.006 0.000 2.127 266 L HA -0.191 4.149 4.340 0.000 0.000 0.211 266 L C 2.693 179.568 176.870 0.007 0.000 1.089 266 L CA 1.770 56.613 54.840 0.006 0.000 0.757 266 L CB -0.439 41.625 42.059 0.008 0.000 0.899 266 L HN 0.446 nan 8.230 nan 0.000 0.434 267 Q N 0.506 120.312 119.800 0.009 0.000 2.137 267 Q HA -0.222 4.118 4.340 0.000 0.000 0.198 267 Q C 2.026 178.030 176.000 0.008 0.000 0.960 267 Q CA 1.536 57.345 55.803 0.009 0.000 0.847 267 Q CB 0.116 28.861 28.738 0.012 0.000 0.915 267 Q HN 0.665 nan 8.270 nan 0.000 0.448 268 E N 0.065 120.269 120.200 0.007 0.000 2.268 268 E HA -0.140 4.210 4.350 0.000 0.000 0.195 268 E C 0.998 177.601 176.600 0.004 0.000 0.995 268 E CA 0.660 57.063 56.400 0.006 0.000 0.836 268 E CB -0.161 29.543 29.700 0.006 0.000 0.763 268 E HN 0.384 nan 8.360 nan 0.000 0.491 269 L N 1.619 122.844 121.223 0.004 0.000 2.805 269 L HA 0.183 4.523 4.340 0.000 0.000 0.237 269 L C 0.408 177.279 176.870 0.003 0.000 1.252 269 L CA -0.257 54.584 54.840 0.002 0.000 1.064 269 L CB -0.941 41.119 42.059 0.001 0.000 1.361 269 L HN 0.310 nan 8.230 nan 0.000 0.474 270 Q N 0.000 119.802 119.800 0.004 0.000 2.315 270 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 270 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 270 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 270 Q HN 0.000 nan 8.270 nan 0.000 0.481