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 2qbc_1_Y DATA FIRST_RESID 1 DATA SEQUENCE AKTIKITQTR SAIGRLPKHK ATLLGLGLRR IGHTVEREDT PAIRGMINAV DATA SEQUENCE SFMVKVEE 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 K N 0.170 120.565 120.400 -0.008 0.000 2.260 2 K HA 0.220 4.540 4.320 -0.000 0.000 0.191 2 K C 1.430 178.023 176.600 -0.012 0.000 1.076 2 K CA 2.277 58.558 56.287 -0.010 0.000 1.077 2 K CB -1.148 31.346 32.500 -0.010 0.000 1.423 2 K HN 0.883 nan 8.250 nan 0.000 0.462 3 T N -2.537 112.008 114.554 -0.014 0.000 3.340 3 T HA 0.275 4.625 4.350 -0.000 0.000 0.272 3 T C 0.261 174.948 174.700 -0.021 0.000 0.965 3 T CA -0.186 61.904 62.100 -0.017 0.000 1.040 3 T CB 0.212 69.068 68.868 -0.019 0.000 1.183 3 T HN 0.316 nan 8.240 nan 0.000 0.478 4 I N 1.704 122.261 120.570 -0.021 0.000 8.900 4 I HA -0.138 4.032 4.170 -0.000 0.000 0.126 4 I C -0.840 175.257 176.117 -0.032 0.000 1.856 4 I CA 0.554 61.839 61.300 -0.024 0.000 2.051 4 I CB -0.781 37.206 38.000 -0.022 0.000 3.903 4 I HN 0.534 nan 8.210 nan 0.000 0.173 5 K N 6.298 126.676 120.400 -0.036 0.000 2.427 5 K HA 0.832 5.152 4.320 -0.000 0.000 0.252 5 K C -0.468 176.102 176.600 -0.049 0.000 0.931 5 K CA -0.770 55.489 56.287 -0.048 0.000 0.793 5 K CB 2.557 35.028 32.500 -0.049 0.000 1.211 5 K HN 0.499 nan 8.250 nan 0.000 0.426 6 I N -1.111 119.423 120.570 -0.061 0.000 2.689 6 I HA 0.572 4.742 4.170 -0.000 0.000 0.299 6 I C -0.603 175.474 176.117 -0.065 0.000 1.059 6 I CA -0.596 60.669 61.300 -0.058 0.000 1.055 6 I CB 1.773 39.740 38.000 -0.055 0.000 1.243 6 I HN 0.418 nan 8.210 nan 0.000 0.425 7 T N 2.771 117.293 114.554 -0.054 0.000 2.932 7 T HA 0.282 4.632 4.350 -0.000 0.000 0.289 7 T C 0.785 175.459 174.700 -0.044 0.000 1.039 7 T CA -0.231 61.843 62.100 -0.042 0.000 1.024 7 T CB 2.585 71.433 68.868 -0.033 0.000 1.090 7 T HN 0.733 nan 8.240 nan 0.000 0.496 8 Q N 0.730 120.517 119.800 -0.022 0.000 2.079 8 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 8 Q C 0.975 176.933 176.000 -0.070 0.000 0.974 8 Q CA 2.421 58.199 55.803 -0.042 0.000 0.840 8 Q CB -0.220 28.512 28.738 -0.009 0.000 0.898 8 Q HN 1.009 nan 8.270 nan 0.000 0.430 9 T N -1.360 113.167 114.554 -0.044 0.000 13.429 9 T HA -0.308 4.042 4.350 -0.000 0.000 0.419 9 T C 0.083 174.760 174.700 -0.039 0.000 1.442 9 T CA 1.792 63.866 62.100 -0.044 0.000 2.357 9 T CB -0.876 67.954 68.868 -0.062 0.000 2.797 9 T HN 0.411 nan 8.240 nan 0.000 0.566 10 R N 1.340 121.802 120.500 -0.063 0.000 2.668 10 R HA 0.656 4.996 4.340 -0.000 0.000 0.279 10 R C -0.001 176.276 176.300 -0.039 0.000 0.976 10 R CA -0.213 55.863 56.100 -0.040 0.000 0.978 10 R CB 1.739 32.021 30.300 -0.029 0.000 1.133 10 R HN 0.433 nan 8.270 nan 0.000 0.484 11 S N 0.623 116.318 115.700 -0.008 0.000 2.562 11 S HA 0.182 4.652 4.470 -0.000 0.000 0.281 11 S C 0.181 174.787 174.600 0.011 0.000 1.333 11 S CA -0.404 57.795 58.200 -0.000 0.000 1.052 11 S CB 0.729 63.935 63.200 0.010 0.000 0.884 11 S HN 0.680 nan 8.310 nan 0.000 0.506 12 A N 5.840 128.666 122.820 0.009 0.000 3.290 12 A HA 0.441 4.761 4.320 -0.000 0.000 0.297 12 A C 0.909 178.518 177.584 0.042 0.000 1.285 12 A CA -0.562 51.495 52.037 0.034 0.000 1.060 12 A CB -0.546 18.466 19.000 0.020 0.000 1.114 12 A HN 0.910 nan 8.150 nan 0.000 0.601 13 I N -0.326 120.270 120.570 0.042 0.000 2.270 13 I HA -0.010 4.160 4.170 -0.000 0.000 0.239 13 I C 2.115 178.257 176.117 0.040 0.000 1.080 13 I CA 1.327 62.648 61.300 0.034 0.000 1.383 13 I CB 0.087 38.102 38.000 0.026 0.000 1.097 13 I HN 0.534 nan 8.210 nan 0.000 0.420 14 G N 1.033 109.863 108.800 0.051 0.000 3.820 14 G HA2 0.234 4.194 3.960 -0.000 0.000 0.293 14 G HA3 0.234 4.194 3.960 -0.000 0.000 0.293 14 G C 0.091 175.028 174.900 0.061 0.000 1.152 14 G CA -0.322 44.805 45.100 0.045 0.000 0.921 14 G HN 0.013 nan 8.290 nan 0.000 0.544 15 R N 0.099 120.654 120.500 0.093 0.000 2.531 15 R HA 0.423 4.763 4.340 -0.000 0.000 0.273 15 R C 0.565 176.886 176.300 0.035 0.000 1.070 15 R CA -0.712 55.469 56.100 0.135 0.000 1.112 15 R CB 0.592 31.054 30.300 0.270 0.000 1.049 15 R HN -0.008 nan 8.270 nan 0.000 0.508 16 L N 3.692 124.846 121.223 -0.116 0.000 2.506 16 L HA 0.045 4.385 4.340 -0.000 0.000 0.281 16 L C -1.286 175.546 176.870 -0.063 0.000 1.228 16 L CA -1.147 53.577 54.840 -0.193 0.000 0.850 16 L CB -0.047 41.731 42.059 -0.469 0.000 1.110 16 L HN 0.497 nan 8.230 nan 0.000 0.496 17 P HA -0.123 nan 4.420 nan 0.000 0.218 17 P C 1.121 178.446 177.300 0.042 0.000 1.148 17 P CA 1.157 64.263 63.100 0.011 0.000 0.822 17 P CB 0.255 31.954 31.700 -0.001 0.000 0.784 18 K N -1.659 118.761 120.400 0.033 0.000 2.525 18 K HA -0.045 4.275 4.320 -0.000 0.000 0.192 18 K C 1.175 177.927 176.600 0.253 0.000 1.029 18 K CA 0.799 57.145 56.287 0.099 0.000 1.029 18 K CB -0.233 32.311 32.500 0.073 0.000 0.814 18 K HN 0.313 nan 8.250 nan 0.000 0.503 19 H N 0.525 119.631 119.070 0.059 0.000 2.334 19 H HA 0.139 4.695 4.556 -0.000 0.000 0.315 19 H C 1.577 176.935 175.328 0.050 0.000 1.056 19 H CA 0.879 56.975 56.048 0.080 0.000 1.418 19 H CB 0.070 29.911 29.762 0.132 0.000 1.464 19 H HN -0.022 nan 8.280 nan 0.000 0.587 20 K N 0.808 121.323 120.400 0.192 0.000 2.228 20 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 20 K C 2.153 178.794 176.600 0.069 0.000 1.045 20 K CA 1.133 57.478 56.287 0.097 0.000 0.931 20 K CB -0.081 32.462 32.500 0.072 0.000 0.727 20 K HN 0.192 nan 8.250 nan 0.000 0.458 21 A N 1.581 124.448 122.820 0.079 0.000 1.858 21 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 21 A C 2.469 180.082 177.584 0.047 0.000 1.190 21 A CA 2.341 54.412 52.037 0.057 0.000 0.617 21 A CB -1.259 17.777 19.000 0.060 0.000 0.827 21 A HN 0.504 nan 8.150 nan 0.000 0.443 22 T N -2.210 112.377 114.554 0.056 0.000 2.777 22 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 22 T C 1.815 176.522 174.700 0.012 0.000 1.040 22 T CA 1.343 63.460 62.100 0.030 0.000 1.141 22 T CB -0.445 68.435 68.868 0.020 0.000 0.868 22 T HN 0.119 nan 8.240 nan 0.000 0.444 23 L N 0.561 121.792 121.223 0.013 0.000 2.129 23 L HA 0.008 4.348 4.340 -0.000 0.000 0.212 23 L C 2.413 179.290 176.870 0.013 0.000 1.087 23 L CA 1.599 56.439 54.840 -0.001 0.000 0.757 23 L CB -1.271 40.792 42.059 0.006 0.000 0.896 23 L HN 0.426 nan 8.230 nan 0.000 0.434 24 L N -0.075 121.161 121.223 0.021 0.000 2.072 24 L HA 0.020 4.360 4.340 -0.000 0.000 0.205 24 L C 2.409 179.292 176.870 0.021 0.000 1.079 24 L CA 1.945 56.798 54.840 0.021 0.000 0.752 24 L CB -1.119 40.953 42.059 0.021 0.000 0.906 24 L HN 0.184 nan 8.230 nan 0.000 0.436 25 G N 0.024 108.834 108.800 0.017 0.000 2.485 25 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.221 25 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.221 25 G C 1.410 176.316 174.900 0.011 0.000 1.115 25 G CA 1.255 46.362 45.100 0.013 0.000 0.751 25 G HN 0.474 nan 8.290 nan 0.000 0.567 26 L N 0.187 121.416 121.223 0.010 0.000 2.592 26 L HA 0.271 4.611 4.340 -0.000 0.000 0.227 26 L C 2.116 179.006 176.870 0.032 0.000 1.127 26 L CA 0.304 55.148 54.840 0.007 0.000 0.884 26 L CB -0.287 41.767 42.059 -0.008 0.000 1.065 26 L HN 0.318 nan 8.230 nan 0.000 0.457 27 G N 1.219 110.048 108.800 0.049 0.000 2.180 27 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.263 27 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.263 27 G C 0.385 175.398 174.900 0.188 0.000 0.989 27 G CA 0.048 45.202 45.100 0.091 0.000 0.692 27 G HN 0.320 nan 8.290 nan 0.000 0.526 28 L N 0.022 121.344 121.223 0.164 0.000 2.500 28 L HA 0.260 4.600 4.340 -0.000 0.000 0.272 28 L C 1.802 178.728 176.870 0.094 0.000 1.149 28 L CA -0.150 54.842 54.840 0.253 0.000 0.897 28 L CB 0.208 42.324 42.059 0.096 0.000 1.178 28 L HN 0.239 nan 8.230 nan 0.000 0.473 29 R N 2.458 122.914 120.500 -0.073 0.000 1.906 29 R HA 0.228 4.568 4.340 -0.000 0.000 0.186 29 R C 0.638 176.863 176.300 -0.125 0.000 1.615 29 R CA -0.549 55.427 56.100 -0.207 0.000 1.265 29 R CB -0.032 30.013 30.300 -0.424 0.000 0.976 29 R HN 0.427 nan 8.270 nan 0.000 0.487 30 R N 1.378 121.782 120.500 -0.160 0.000 2.919 30 R HA 0.010 4.350 4.340 -0.000 0.000 0.284 30 R C 1.632 177.930 176.300 -0.003 0.000 1.104 30 R CA 0.291 56.355 56.100 -0.060 0.000 1.207 30 R CB -0.072 30.199 30.300 -0.048 0.000 1.162 30 R HN 0.471 nan 8.270 nan 0.000 0.561 31 I N -2.956 117.614 120.570 -0.001 0.000 3.564 31 I HA 0.268 4.438 4.170 -0.000 0.000 0.294 31 I C 0.755 176.880 176.117 0.013 0.000 1.289 31 I CA 1.005 62.306 61.300 0.001 0.000 1.325 31 I CB 0.139 38.136 38.000 -0.005 0.000 1.039 31 I HN 0.549 nan 8.210 nan 0.000 0.474 32 G N -0.468 108.354 108.800 0.036 0.000 4.299 32 G HA2 0.045 4.005 3.960 -0.000 0.000 0.290 32 G HA3 0.045 4.005 3.960 -0.000 0.000 0.290 32 G C 0.660 175.613 174.900 0.087 0.000 1.019 32 G CA -0.230 44.895 45.100 0.040 0.000 0.790 32 G HN 0.281 nan 8.290 nan 0.000 0.452 33 H N 2.123 121.180 119.070 -0.023 0.000 2.251 33 H HA -0.053 4.503 4.556 -0.000 0.000 0.294 33 H C 1.018 176.333 175.328 -0.021 0.000 1.078 33 H CA 2.220 58.255 56.048 -0.020 0.000 1.246 33 H CB -0.355 29.394 29.762 -0.022 0.000 1.358 33 H HN 0.219 nan 8.280 nan 0.000 0.488 34 T N -0.626 113.882 114.554 -0.076 0.000 0.593 34 T HA -0.101 4.249 4.350 -0.000 0.000 0.768 34 T C -0.551 173.965 174.700 -0.307 0.000 0.991 34 T CA 0.576 62.586 62.100 -0.150 0.000 4.047 34 T CB -1.411 67.407 68.868 -0.083 0.000 2.286 34 T HN 0.431 nan 8.240 nan 0.000 0.395 35 V N 2.426 122.191 119.914 -0.249 0.000 3.040 35 V HA 0.768 4.888 4.120 -0.000 0.000 0.312 35 V C -0.645 175.372 176.094 -0.128 0.000 1.115 35 V CA -0.808 61.346 62.300 -0.242 0.000 0.998 35 V CB 2.249 33.913 31.823 -0.266 0.000 1.042 35 V HN 0.897 nan 8.190 nan 0.000 0.433 36 E N 3.857 123.997 120.200 -0.100 0.000 2.113 36 E HA 0.575 4.925 4.350 -0.000 0.000 0.273 36 E C -0.399 176.171 176.600 -0.049 0.000 0.924 36 E CA -0.460 55.902 56.400 -0.063 0.000 0.764 36 E CB 1.584 31.253 29.700 -0.052 0.000 1.104 36 E HN 0.641 nan 8.360 nan 0.000 0.406 37 R N 2.588 123.064 120.500 -0.040 0.000 3.006 37 R HA 0.383 4.723 4.340 -0.000 0.000 0.150 37 R C -0.365 175.922 176.300 -0.022 0.000 1.285 37 R CA -0.117 55.966 56.100 -0.028 0.000 0.813 37 R CB 0.455 30.739 30.300 -0.026 0.000 1.582 37 R HN 0.463 nan 8.270 nan 0.000 0.441 38 E N -0.961 119.229 120.200 -0.017 0.000 2.754 38 E HA 0.276 4.626 4.350 -0.000 0.000 0.224 38 E C -0.804 175.788 176.600 -0.013 0.000 0.851 38 E CA -0.489 55.903 56.400 -0.013 0.000 1.047 38 E CB 0.649 30.344 29.700 -0.010 0.000 1.584 38 E HN 0.356 nan 8.360 nan 0.000 0.429 39 D N -0.361 120.032 120.400 -0.010 0.000 2.636 39 D HA 0.123 4.763 4.640 -0.000 0.000 0.270 39 D C -0.808 175.488 176.300 -0.007 0.000 1.430 39 D CA 0.037 54.031 54.000 -0.009 0.000 0.796 39 D CB 0.358 41.153 40.800 -0.009 0.000 1.117 39 D HN 0.272 nan 8.370 nan 0.000 0.480 40 T N 1.151 115.702 114.554 -0.006 0.000 2.940 40 T HA 0.070 4.420 4.350 -0.000 0.000 0.309 40 T C -1.540 173.158 174.700 -0.003 0.000 1.056 40 T CA -0.856 61.242 62.100 -0.004 0.000 1.137 40 T CB 1.284 70.150 68.868 -0.003 0.000 0.976 40 T HN -0.035 nan 8.240 nan 0.000 0.547 41 P HA -0.191 nan 4.420 nan 0.000 0.217 41 P C 1.418 178.718 177.300 0.001 0.000 1.148 41 P CA 1.314 64.414 63.100 -0.000 0.000 0.834 41 P CB -0.006 31.695 31.700 0.001 0.000 0.783 42 A N -0.904 121.917 122.820 0.001 0.000 1.840 42 A HA -0.154 4.166 4.320 -0.000 0.000 0.214 42 A C 2.144 179.728 177.584 -0.000 0.000 1.198 42 A CA 1.311 53.349 52.037 0.002 0.000 0.608 42 A CB -1.592 17.410 19.000 0.003 0.000 0.839 42 A HN 0.112 nan 8.150 nan 0.000 0.443 43 I N -0.495 120.073 120.570 -0.003 0.000 2.530 43 I HA -0.192 3.978 4.170 -0.000 0.000 0.257 43 I C 2.279 178.391 176.117 -0.009 0.000 1.179 43 I CA 1.482 62.778 61.300 -0.007 0.000 1.440 43 I CB -0.196 37.799 38.000 -0.009 0.000 1.087 43 I HN 0.323 nan 8.210 nan 0.000 0.440 44 R N 0.166 120.662 120.500 -0.007 0.000 2.100 44 R HA 0.094 4.434 4.340 -0.000 0.000 0.220 44 R C 2.225 178.522 176.300 -0.005 0.000 1.091 44 R CA 1.423 57.519 56.100 -0.007 0.000 0.986 44 R CB -1.142 29.155 30.300 -0.005 0.000 0.888 44 R HN 0.315 nan 8.270 nan 0.000 0.444 45 G N 0.211 109.010 108.800 -0.001 0.000 2.408 45 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 45 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 45 G C 1.388 176.289 174.900 0.001 0.000 1.150 45 G CA 0.814 45.916 45.100 0.003 0.000 0.776 45 G HN 0.291 nan 8.290 nan 0.000 0.542 46 M N 0.366 119.964 119.600 -0.003 0.000 2.106 46 M HA -0.051 4.429 4.480 -0.000 0.000 0.259 46 M C 2.388 178.674 176.300 -0.023 0.000 1.068 46 M CA 1.201 56.495 55.300 -0.009 0.000 1.100 46 M CB -0.242 32.352 32.600 -0.009 0.000 1.351 46 M HN 0.132 nan 8.290 nan 0.000 0.404 47 I N -0.063 120.493 120.570 -0.024 0.000 2.099 47 I HA -0.355 3.815 4.170 -0.000 0.000 0.239 47 I C 2.160 178.263 176.117 -0.024 0.000 1.066 47 I CA 1.828 63.108 61.300 -0.033 0.000 1.324 47 I CB -1.931 36.053 38.000 -0.026 0.000 1.037 47 I HN 0.546 nan 8.210 nan 0.000 0.401 48 N N 0.968 119.665 118.700 -0.005 0.000 2.049 48 N HA -0.261 4.479 4.740 -0.000 0.000 0.198 48 N C 1.941 177.467 175.510 0.026 0.000 1.030 48 N CA 1.981 55.039 53.050 0.013 0.000 0.870 48 N CB 0.082 38.578 38.487 0.015 0.000 1.045 48 N HN 0.363 nan 8.380 nan 0.000 0.434 49 A N 0.814 123.640 122.820 0.010 0.000 1.869 49 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 49 A C 1.894 179.469 177.584 -0.015 0.000 1.203 49 A CA 2.372 54.410 52.037 0.003 0.000 0.638 49 A CB -1.028 17.965 19.000 -0.012 0.000 0.831 49 A HN 0.409 nan 8.150 nan 0.000 0.450 50 V N -1.364 118.501 119.914 -0.081 0.000 3.063 50 V HA 0.235 4.355 4.120 -0.000 0.000 0.379 50 V C 1.395 177.368 176.094 -0.203 0.000 1.310 50 V CA 0.575 62.764 62.300 -0.186 0.000 1.333 50 V CB -1.077 30.563 31.823 -0.305 0.000 1.331 50 V HN 0.627 nan 8.190 nan 0.000 0.527 51 S N 2.068 117.780 115.700 0.020 0.000 2.353 51 S HA -0.293 4.177 4.470 -0.000 0.000 0.222 51 S C 1.736 176.333 174.600 -0.004 0.000 1.035 51 S CA 1.742 59.952 58.200 0.017 0.000 1.025 51 S CB -1.225 62.021 63.200 0.077 0.000 0.902 51 S HN 1.004 nan 8.310 nan 0.000 0.440 52 F N 1.145 121.074 119.950 -0.036 0.000 2.236 52 F HA 0.041 4.568 4.527 -0.000 0.000 0.302 52 F C 2.045 177.835 175.800 -0.015 0.000 1.073 52 F CA 0.626 58.616 58.000 -0.017 0.000 1.336 52 F CB -0.795 38.203 39.000 -0.003 0.000 1.040 52 F HN 0.156 nan 8.300 nan 0.000 0.507 53 M N 0.791 119.799 119.600 -0.987 0.000 2.206 53 M HA 0.102 4.582 4.480 -0.000 0.000 0.249 53 M C 1.022 177.123 176.300 -0.331 0.000 1.125 53 M CA 0.788 55.642 55.300 -0.743 0.000 1.166 53 M CB -0.234 31.831 32.600 -0.892 0.000 1.266 53 M HN 0.028 nan 8.290 nan 0.000 0.445 54 V N 0.690 120.440 119.914 -0.273 0.000 3.367 54 V HA 0.000 4.120 4.120 -0.000 0.000 0.304 54 V C -0.094 175.940 176.094 -0.101 0.000 1.131 54 V CA -0.185 62.025 62.300 -0.149 0.000 1.233 54 V CB 0.009 31.761 31.823 -0.118 0.000 1.021 54 V HN 0.392 nan 8.190 nan 0.000 0.497 55 K N 2.057 122.416 120.400 -0.070 0.000 2.572 55 K HA 0.547 4.867 4.320 -0.000 0.000 0.244 55 K C -1.052 175.524 176.600 -0.040 0.000 0.965 55 K CA -0.663 55.596 56.287 -0.047 0.000 0.943 55 K CB 1.593 34.070 32.500 -0.039 0.000 1.154 55 K HN 0.746 nan 8.250 nan 0.000 0.447 56 V N 2.602 122.496 119.914 -0.033 0.000 2.872 56 V HA 0.115 4.235 4.120 -0.000 0.000 0.307 56 V C 0.293 176.373 176.094 -0.025 0.000 1.072 56 V CA 0.184 62.467 62.300 -0.029 0.000 1.148 56 V CB 1.094 32.904 31.823 -0.021 0.000 0.954 56 V HN 0.720 nan 8.190 nan 0.000 0.490 57 E N 2.279 122.464 120.200 -0.025 0.000 2.551 57 E HA 0.298 4.648 4.350 -0.000 0.000 0.321 57 E C -0.561 176.026 176.600 -0.022 0.000 0.975 57 E CA -0.534 55.853 56.400 -0.023 0.000 0.784 57 E CB 1.244 30.929 29.700 -0.026 0.000 1.493 57 E HN 0.806 nan 8.360 nan 0.000 0.385 58 E N 0.000 120.190 120.200 -0.017 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 58 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440