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 3oas_1_Z 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 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 K N 0.235 120.633 120.400 -0.003 0.000 1.226 2 K HA -0.188 4.132 4.320 -0.000 0.000 0.750 2 K C 0.449 177.047 176.600 -0.004 0.000 1.872 2 K CA 1.257 57.541 56.287 -0.004 0.000 1.268 2 K CB -1.160 31.337 32.500 -0.005 0.000 2.312 2 K HN 1.056 nan 8.250 nan 0.000 0.456 3 T N -1.262 113.289 114.554 -0.006 0.000 3.525 3 T HA 0.225 4.575 4.350 -0.000 0.000 0.286 3 T C -0.461 174.235 174.700 -0.007 0.000 0.944 3 T CA 0.147 62.244 62.100 -0.005 0.000 1.063 3 T CB 0.297 69.163 68.868 -0.004 0.000 1.179 3 T HN 0.533 nan 8.240 nan 0.000 0.493 4 I N 2.079 122.643 120.570 -0.010 0.000 8.987 4 I HA -0.163 4.007 4.170 -0.000 0.000 0.126 4 I C -0.463 175.645 176.117 -0.015 0.000 1.864 4 I CA 0.319 61.611 61.300 -0.013 0.000 2.042 4 I CB -0.436 37.556 38.000 -0.013 0.000 3.930 4 I HN 0.391 nan 8.210 nan 0.000 0.170 5 K N 5.642 126.030 120.400 -0.021 0.000 2.221 5 K HA 0.754 5.074 4.320 -0.000 0.000 0.258 5 K C -0.331 176.251 176.600 -0.029 0.000 0.944 5 K CA -0.953 55.318 56.287 -0.026 0.000 0.823 5 K CB 2.272 34.750 32.500 -0.036 0.000 1.113 5 K HN 0.293 nan 8.250 nan 0.000 0.431 6 I N 1.391 121.944 120.570 -0.028 0.000 2.783 6 I HA 0.430 4.600 4.170 -0.000 0.000 0.312 6 I C 0.215 176.310 176.117 -0.037 0.000 0.988 6 I CA -0.475 60.806 61.300 -0.032 0.000 1.182 6 I CB 1.479 39.462 38.000 -0.028 0.000 1.368 6 I HN 0.636 nan 8.210 nan 0.000 0.511 7 T N 2.100 116.630 114.554 -0.041 0.000 2.942 7 T HA 0.207 4.557 4.350 -0.000 0.000 0.327 7 T C 0.322 174.994 174.700 -0.046 0.000 1.360 7 T CA -0.520 61.557 62.100 -0.038 0.000 1.055 7 T CB 2.595 71.439 68.868 -0.039 0.000 1.261 7 T HN 0.597 nan 8.240 nan 0.000 0.485 8 Q N 1.113 120.890 119.800 -0.038 0.000 2.061 8 Q HA -0.030 4.310 4.340 -0.000 0.000 0.195 8 Q C 1.552 177.522 176.000 -0.051 0.000 0.967 8 Q CA 2.166 57.938 55.803 -0.052 0.000 0.829 8 Q CB -0.028 28.690 28.738 -0.034 0.000 0.900 8 Q HN 1.131 nan 8.270 nan 0.000 0.450 9 T N -3.311 111.226 114.554 -0.028 0.000 8.709 9 T HA -0.302 4.048 4.350 -0.000 0.000 0.337 9 T C 0.070 174.768 174.700 -0.003 0.000 1.937 9 T CA 1.626 63.717 62.100 -0.015 0.000 2.878 9 T CB -1.281 67.578 68.868 -0.016 0.000 2.537 9 T HN 0.405 nan 8.240 nan 0.000 1.198 10 R N 1.193 121.687 120.500 -0.009 0.000 2.518 10 R HA 0.509 4.849 4.340 -0.000 0.000 0.287 10 R C -0.164 176.144 176.300 0.012 0.000 1.135 10 R CA 0.064 56.173 56.100 0.016 0.000 0.967 10 R CB 1.952 32.278 30.300 0.044 0.000 1.212 10 R HN 0.523 nan 8.270 nan 0.000 0.422 11 S N 1.448 117.163 115.700 0.025 0.000 2.563 11 S HA 0.018 4.488 4.470 -0.000 0.000 0.294 11 S C 0.974 175.598 174.600 0.041 0.000 1.279 11 S CA 0.031 58.246 58.200 0.026 0.000 1.069 11 S CB 1.304 64.521 63.200 0.029 0.000 0.828 11 S HN 0.719 nan 8.310 nan 0.000 0.497 12 A N 4.616 127.456 122.820 0.033 0.000 2.412 12 A HA 0.317 4.637 4.320 -0.000 0.000 0.253 12 A C 1.305 178.927 177.584 0.063 0.000 1.334 12 A CA -0.468 51.601 52.037 0.053 0.000 0.929 12 A CB -0.827 18.192 19.000 0.031 0.000 0.983 12 A HN 0.919 nan 8.150 nan 0.000 0.508 13 I N -0.025 120.578 120.570 0.055 0.000 2.034 13 I HA -0.234 3.936 4.170 -0.000 0.000 0.228 13 I C 2.524 178.672 176.117 0.052 0.000 1.041 13 I CA 1.737 63.064 61.300 0.045 0.000 1.321 13 I CB -0.679 37.343 38.000 0.037 0.000 1.062 13 I HN 0.410 nan 8.210 nan 0.000 0.389 14 G N 0.564 109.398 108.800 0.056 0.000 2.956 14 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.207 14 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.207 14 G C 0.664 175.603 174.900 0.065 0.000 1.162 14 G CA -0.122 45.008 45.100 0.050 0.000 0.796 14 G HN 0.113 nan 8.290 nan 0.000 0.527 15 R N -0.233 120.329 120.500 0.103 0.000 2.707 15 R HA 0.333 4.673 4.340 -0.000 0.000 0.270 15 R C 0.727 177.069 176.300 0.071 0.000 1.083 15 R CA -0.654 55.535 56.100 0.150 0.000 1.182 15 R CB 0.272 30.741 30.300 0.282 0.000 1.084 15 R HN -0.046 nan 8.270 nan 0.000 0.528 16 L N 3.285 124.504 121.223 -0.007 0.000 2.483 16 L HA 0.073 4.413 4.340 -0.000 0.000 0.276 16 L C -1.289 175.544 176.870 -0.062 0.000 1.213 16 L CA -1.115 53.655 54.840 -0.116 0.000 0.843 16 L CB -0.027 41.830 42.059 -0.336 0.000 1.107 16 L HN 0.456 nan 8.230 nan 0.000 0.487 17 P HA -0.146 nan 4.420 nan 0.000 0.219 17 P C 1.504 178.804 177.300 0.001 0.000 1.146 17 P CA 1.247 64.341 63.100 -0.010 0.000 0.808 17 P CB 0.241 31.932 31.700 -0.014 0.000 0.779 18 K N -1.606 118.772 120.400 -0.036 0.000 2.155 18 K HA -0.151 4.169 4.320 -0.000 0.000 0.203 18 K C 1.875 178.559 176.600 0.140 0.000 1.052 18 K CA 1.076 57.371 56.287 0.013 0.000 0.948 18 K CB -0.123 32.362 32.500 -0.025 0.000 0.728 18 K HN 0.181 nan 8.250 nan 0.000 0.448 19 H N 0.482 119.580 119.070 0.047 0.000 2.355 19 H HA 0.038 4.594 4.556 -0.000 0.000 0.303 19 H C 1.662 176.998 175.328 0.012 0.000 1.061 19 H CA 1.040 57.112 56.048 0.040 0.000 1.368 19 H CB -0.056 29.760 29.762 0.089 0.000 1.412 19 H HN 0.101 nan 8.280 nan 0.000 0.523 20 K N 0.631 121.123 120.400 0.152 0.000 2.089 20 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 20 K C 2.327 178.960 176.600 0.054 0.000 1.048 20 K CA 1.472 57.805 56.287 0.077 0.000 0.926 20 K CB -0.154 32.377 32.500 0.053 0.000 0.714 20 K HN 0.211 nan 8.250 nan 0.000 0.448 21 A N 1.227 124.082 122.820 0.057 0.000 1.858 21 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 21 A C 2.340 179.946 177.584 0.035 0.000 1.190 21 A CA 2.352 54.413 52.037 0.040 0.000 0.617 21 A CB -1.322 17.701 19.000 0.039 0.000 0.827 21 A HN 0.526 nan 8.150 nan 0.000 0.443 22 T N -2.418 112.166 114.554 0.050 0.000 2.977 22 T HA -0.045 4.305 4.350 -0.000 0.000 0.271 22 T C 1.487 176.184 174.700 -0.004 0.000 1.105 22 T CA 1.365 63.479 62.100 0.023 0.000 1.116 22 T CB -0.248 68.634 68.868 0.023 0.000 0.878 22 T HN 0.107 nan 8.240 nan 0.000 0.509 23 L N -0.363 120.858 121.223 -0.002 0.000 2.249 23 L HA 0.325 4.665 4.340 -0.000 0.000 0.207 23 L C 2.275 179.142 176.870 -0.005 0.000 1.090 23 L CA 0.640 55.471 54.840 -0.015 0.000 0.802 23 L CB -1.324 40.724 42.059 -0.019 0.000 0.947 23 L HN 0.296 nan 8.230 nan 0.000 0.453 24 L N 0.095 121.321 121.223 0.004 0.000 2.265 24 L HA -0.069 4.271 4.340 -0.000 0.000 0.215 24 L C 2.320 179.190 176.870 0.001 0.000 1.117 24 L CA 1.615 56.457 54.840 0.003 0.000 0.782 24 L CB -1.474 40.590 42.059 0.008 0.000 0.914 24 L HN 0.258 nan 8.230 nan 0.000 0.441 25 G N -2.228 106.572 108.800 0.002 0.000 2.796 25 G HA2 0.045 4.005 3.960 -0.000 0.000 0.210 25 G HA3 0.045 4.005 3.960 -0.000 0.000 0.210 25 G C 1.423 176.321 174.900 -0.003 0.000 1.146 25 G CA -0.147 44.953 45.100 0.000 0.000 0.779 25 G HN 0.326 nan 8.290 nan 0.000 0.535 26 L N 0.676 121.895 121.223 -0.007 0.000 2.607 26 L HA 0.302 4.642 4.340 -0.000 0.000 0.228 26 L C 1.507 178.376 176.870 -0.002 0.000 1.123 26 L CA 0.205 55.041 54.840 -0.008 0.000 0.890 26 L CB 0.093 42.141 42.059 -0.019 0.000 1.103 26 L HN 0.219 nan 8.230 nan 0.000 0.468 27 G N 2.255 111.053 108.800 -0.003 0.000 2.331 27 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.254 27 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.254 27 G C -0.326 174.575 174.900 0.002 0.000 0.879 27 G CA 0.495 45.593 45.100 -0.005 0.000 1.287 27 G HN 0.424 nan 8.290 nan 0.000 0.383 28 L N -1.137 120.086 121.223 0.000 0.000 2.737 28 L HA 0.655 4.995 4.340 -0.000 0.000 0.261 28 L C 0.436 177.310 176.870 0.005 0.000 0.949 28 L CA -1.386 53.462 54.840 0.014 0.000 0.952 28 L CB 0.826 42.898 42.059 0.022 0.000 1.337 28 L HN 0.174 nan 8.230 nan 0.000 0.430 29 R N 1.774 122.277 120.500 0.004 0.000 2.023 29 R HA 0.309 4.649 4.340 -0.000 0.000 0.217 29 R C 0.631 176.937 176.300 0.009 0.000 1.255 29 R CA 0.581 56.681 56.100 0.001 0.000 0.981 29 R CB -0.038 30.257 30.300 -0.009 0.000 0.853 29 R HN 0.628 nan 8.270 nan 0.000 0.463 30 R N 1.175 121.684 120.500 0.016 0.000 3.064 30 R HA 0.090 4.430 4.340 -0.000 0.000 0.280 30 R C 0.493 176.804 176.300 0.019 0.000 1.182 30 R CA -0.039 56.072 56.100 0.019 0.000 1.155 30 R CB -0.297 30.019 30.300 0.026 0.000 1.112 30 R HN 0.317 nan 8.270 nan 0.000 0.564 31 I N -1.065 119.515 120.570 0.016 0.000 2.501 31 I HA 0.258 4.428 4.170 -0.000 0.000 0.305 31 I C 0.163 176.286 176.117 0.010 0.000 1.197 31 I CA 0.110 61.415 61.300 0.009 0.000 1.793 31 I CB -0.907 37.097 38.000 0.006 0.000 1.521 31 I HN 0.667 nan 8.210 nan 0.000 0.843 32 G N 4.003 112.813 108.800 0.016 0.000 3.038 32 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.241 32 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.241 32 G C 0.203 175.129 174.900 0.043 0.000 0.968 32 G CA 0.254 45.364 45.100 0.017 0.000 0.949 32 G HN 1.000 nan 8.290 nan 0.000 0.394 33 H N 1.569 120.629 119.070 -0.017 0.000 2.567 33 H HA 0.104 4.660 4.556 -0.000 0.000 0.276 33 H C 1.821 177.140 175.328 -0.014 0.000 1.016 33 H CA 1.999 58.039 56.048 -0.013 0.000 1.186 33 H CB 0.031 29.785 29.762 -0.012 0.000 1.351 33 H HN 1.255 nan 8.280 nan 0.000 0.605 34 T N -0.793 113.692 114.554 -0.115 0.000 3.886 34 T HA -0.213 4.137 4.350 -0.000 0.000 0.371 34 T C 0.035 174.640 174.700 -0.158 0.000 0.760 34 T CA 0.559 62.571 62.100 -0.146 0.000 1.966 34 T CB -2.325 66.437 68.868 -0.177 0.000 1.793 34 T HN 0.302 nan 8.240 nan 0.000 0.798 35 V N 1.056 120.951 119.914 -0.032 0.000 2.555 35 V HA 0.343 4.463 4.120 -0.000 0.000 0.286 35 V C 0.691 176.792 176.094 0.012 0.000 1.044 35 V CA -0.302 62.030 62.300 0.054 0.000 1.026 35 V CB 1.476 33.382 31.823 0.139 0.000 0.981 35 V HN 0.579 nan 8.190 nan 0.000 0.480 36 E N 6.160 126.369 120.200 0.015 0.000 2.081 36 E HA 0.330 4.680 4.350 -0.000 0.000 0.281 36 E C 0.196 176.804 176.600 0.013 0.000 0.986 36 E CA -0.570 55.833 56.400 0.003 0.000 0.796 36 E CB 1.167 30.865 29.700 -0.004 0.000 1.085 36 E HN 0.745 nan 8.360 nan 0.000 0.398 37 R N 3.326 123.830 120.500 0.006 0.000 1.906 37 R HA 0.320 4.660 4.340 -0.000 0.000 0.186 37 R C 0.142 176.444 176.300 0.003 0.000 1.615 37 R CA 0.657 56.761 56.100 0.007 0.000 1.265 37 R CB 0.360 30.661 30.300 0.002 0.000 0.976 37 R HN 0.586 nan 8.270 nan 0.000 0.487 38 E N -1.554 118.646 120.200 -0.001 0.000 2.357 38 E HA 0.121 4.471 4.350 -0.000 0.000 0.264 38 E C -1.667 174.931 176.600 -0.004 0.000 1.164 38 E CA -0.414 55.985 56.400 -0.002 0.000 0.893 38 E CB 1.175 30.875 29.700 -0.001 0.000 1.619 38 E HN 0.191 nan 8.360 nan 0.000 0.464 39 D N 0.912 121.310 120.400 -0.003 0.000 2.749 39 D HA 0.269 4.909 4.640 -0.000 0.000 0.338 39 D C -1.226 175.072 176.300 -0.003 0.000 1.236 39 D CA -0.048 53.949 54.000 -0.004 0.000 0.845 39 D CB 0.248 41.046 40.800 -0.004 0.000 1.080 39 D HN 0.180 nan 8.370 nan 0.000 0.497 40 T N 1.099 115.651 114.554 -0.003 0.000 2.845 40 T HA 0.272 4.622 4.350 -0.000 0.000 0.288 40 T C -1.665 173.034 174.700 -0.002 0.000 0.980 40 T CA -1.460 60.639 62.100 -0.002 0.000 1.071 40 T CB 1.870 70.737 68.868 -0.001 0.000 0.941 40 T HN -0.024 nan 8.240 nan 0.000 0.487 41 P HA -0.068 nan 4.420 nan 0.000 0.226 41 P C 1.109 178.409 177.300 -0.000 0.000 1.146 41 P CA 0.498 63.598 63.100 -0.001 0.000 0.773 41 P CB 0.048 31.748 31.700 0.000 0.000 0.772 42 A N 0.592 123.412 122.820 -0.000 0.000 1.826 42 A HA -0.156 4.164 4.320 -0.000 0.000 0.214 42 A C 1.872 179.455 177.584 -0.002 0.000 1.212 42 A CA 1.827 53.864 52.037 0.000 0.000 0.605 42 A CB -1.567 17.434 19.000 0.001 0.000 0.861 42 A HN 0.231 nan 8.150 nan 0.000 0.447 43 I N -1.539 119.029 120.570 -0.003 0.000 2.756 43 I HA 0.017 4.187 4.170 -0.000 0.000 0.262 43 I C 1.993 178.104 176.117 -0.011 0.000 1.225 43 I CA 1.879 63.175 61.300 -0.007 0.000 1.472 43 I CB -0.507 37.489 38.000 -0.006 0.000 1.094 43 I HN 0.328 nan 8.210 nan 0.000 0.454 44 R N 1.175 121.670 120.500 -0.009 0.000 2.276 44 R HA 0.179 4.519 4.340 -0.000 0.000 0.196 44 R C 2.109 178.403 176.300 -0.009 0.000 0.961 44 R CA 0.757 56.851 56.100 -0.011 0.000 1.024 44 R CB -0.316 29.980 30.300 -0.008 0.000 0.940 44 R HN 0.448 nan 8.270 nan 0.000 0.480 45 G N 0.218 109.014 108.800 -0.005 0.000 2.623 45 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.214 45 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.214 45 G C 1.258 176.156 174.900 -0.003 0.000 1.138 45 G CA 0.027 45.126 45.100 -0.001 0.000 0.794 45 G HN 0.216 nan 8.290 nan 0.000 0.535 46 M N 0.284 119.879 119.600 -0.009 0.000 2.334 46 M HA 0.154 4.634 4.480 -0.000 0.000 0.266 46 M C 2.248 178.526 176.300 -0.037 0.000 1.082 46 M CA 0.495 55.786 55.300 -0.015 0.000 1.141 46 M CB -0.134 32.457 32.600 -0.016 0.000 1.380 46 M HN 0.063 nan 8.290 nan 0.000 0.440 47 I N 1.996 122.544 120.570 -0.038 0.000 2.099 47 I HA -0.338 3.832 4.170 -0.000 0.000 0.239 47 I C 2.342 178.425 176.117 -0.056 0.000 1.066 47 I CA 1.814 63.081 61.300 -0.055 0.000 1.324 47 I CB -1.718 36.258 38.000 -0.041 0.000 1.037 47 I HN 0.483 nan 8.210 nan 0.000 0.401 48 N N 2.447 121.131 118.700 -0.027 0.000 2.247 48 N HA -0.209 4.531 4.740 -0.000 0.000 0.189 48 N C 1.648 177.156 175.510 -0.004 0.000 1.009 48 N CA 1.932 54.977 53.050 -0.008 0.000 0.872 48 N CB -0.608 37.883 38.487 0.007 0.000 0.980 48 N HN 0.374 nan 8.380 nan 0.000 0.436 49 A N 1.161 123.969 122.820 -0.021 0.000 1.835 49 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 49 A C 1.949 179.450 177.584 -0.139 0.000 1.199 49 A CA 2.211 54.236 52.037 -0.022 0.000 0.615 49 A CB -0.865 18.131 19.000 -0.007 0.000 0.838 49 A HN 0.375 nan 8.150 nan 0.000 0.444 50 V N -0.521 119.239 119.914 -0.256 0.000 3.140 50 V HA 0.195 4.315 4.120 -0.000 0.000 0.379 50 V C 1.504 177.287 176.094 -0.518 0.000 1.296 50 V CA 0.609 62.590 62.300 -0.532 0.000 1.351 50 V CB -1.107 30.450 31.823 -0.443 0.000 1.311 50 V HN 0.638 nan 8.190 nan 0.000 0.508 51 S N 1.936 117.486 115.700 -0.251 0.000 2.383 51 S HA -0.202 4.268 4.470 -0.000 0.000 0.227 51 S C 1.564 176.098 174.600 -0.110 0.000 1.026 51 S CA 1.483 59.612 58.200 -0.118 0.000 0.981 51 S CB -0.919 62.291 63.200 0.016 0.000 0.818 51 S HN 0.875 nan 8.310 nan 0.000 0.472 52 F N 1.588 121.501 119.950 -0.062 0.000 2.788 52 F HA 0.424 4.951 4.527 0.000 0.000 0.300 52 F C 0.890 176.671 175.800 -0.032 0.000 1.229 52 F CA -0.428 57.550 58.000 -0.037 0.000 1.446 52 F CB -1.102 37.883 39.000 -0.025 0.000 1.118 52 F HN 0.165 nan 8.300 nan 0.000 0.579 53 M N 1.349 120.703 119.600 -0.409 0.000 4.145 53 M HA 0.432 4.912 4.480 -0.000 0.000 0.493 53 M C -1.209 174.966 176.300 -0.207 0.000 1.957 53 M CA -0.427 54.704 55.300 -0.281 0.000 0.584 53 M CB 1.307 33.677 32.600 -0.383 0.000 1.446 53 M HN -0.092 nan 8.290 nan 0.000 0.557 54 V N -2.153 117.675 119.914 -0.144 0.000 2.697 54 V HA 0.608 4.728 4.120 -0.000 0.000 0.296 54 V C -1.033 175.024 176.094 -0.061 0.000 1.140 54 V CA -0.671 61.568 62.300 -0.102 0.000 0.921 54 V CB 2.006 33.760 31.823 -0.116 0.000 1.036 54 V HN 0.325 nan 8.190 nan 0.000 0.438 55 K N 2.981 123.353 120.400 -0.046 0.000 2.201 55 K HA 0.696 5.016 4.320 -0.000 0.000 0.278 55 K C -0.954 175.627 176.600 -0.032 0.000 1.027 55 K CA -0.397 55.871 56.287 -0.032 0.000 0.909 55 K CB 1.830 34.315 32.500 -0.026 0.000 1.062 55 K HN 0.749 nan 8.250 nan 0.000 0.465 56 V N 3.899 123.797 119.914 -0.026 0.000 2.398 56 V HA 0.277 4.397 4.120 -0.000 0.000 0.286 56 V C 0.040 176.122 176.094 -0.020 0.000 1.026 56 V CA -0.745 61.540 62.300 -0.024 0.000 0.868 56 V CB 1.439 33.249 31.823 -0.022 0.000 0.982 56 V HN 0.727 nan 8.190 nan 0.000 0.443 57 E N 3.074 123.261 120.200 -0.021 0.000 2.158 57 E HA 0.488 4.838 4.350 -0.000 0.000 0.271 57 E C -0.711 175.879 176.600 -0.016 0.000 0.911 57 E CA -0.520 55.868 56.400 -0.019 0.000 0.767 57 E CB 1.645 31.331 29.700 -0.023 0.000 1.120 57 E HN 0.724 nan 8.360 nan 0.000 0.405 58 E N 0.000 120.192 120.200 -0.013 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 58 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440