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 3ofr_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 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 K N 0.880 121.276 120.400 -0.008 0.000 2.107 2 K HA -0.088 4.232 4.320 -0.000 0.000 0.211 2 K C 0.710 177.304 176.600 -0.011 0.000 1.049 2 K CA 2.966 59.248 56.287 -0.009 0.000 0.927 2 K CB -0.807 31.688 32.500 -0.008 0.000 0.714 2 K HN 2.399 nan 8.250 nan 0.000 0.452 3 T N -0.667 113.880 114.554 -0.012 0.000 0.543 3 T HA -0.173 4.177 4.350 -0.000 0.000 0.774 3 T C -0.281 174.409 174.700 -0.018 0.000 0.992 3 T CA 0.759 62.849 62.100 -0.015 0.000 4.076 3 T CB -1.374 67.485 68.868 -0.016 0.000 2.302 3 T HN 0.698 nan 8.240 nan 0.000 0.398 4 I N 0.170 120.727 120.570 -0.021 0.000 2.994 4 I HA 0.822 4.992 4.170 -0.000 0.000 0.306 4 I C -0.761 175.338 176.117 -0.030 0.000 1.195 4 I CA -1.655 59.631 61.300 -0.023 0.000 1.001 4 I CB 2.295 40.282 38.000 -0.022 0.000 1.244 4 I HN 0.638 nan 8.210 nan 0.000 0.437 5 K N 4.197 124.577 120.400 -0.033 0.000 2.206 5 K HA 0.707 5.027 4.320 -0.000 0.000 0.264 5 K C -1.156 175.418 176.600 -0.043 0.000 0.967 5 K CA -0.394 55.868 56.287 -0.043 0.000 0.844 5 K CB 2.284 34.757 32.500 -0.045 0.000 1.099 5 K HN 0.473 nan 8.250 nan 0.000 0.441 6 I N 1.853 122.394 120.570 -0.049 0.000 2.474 6 I HA 0.326 4.496 4.170 -0.000 0.000 0.294 6 I C -0.488 175.602 176.117 -0.047 0.000 1.005 6 I CA -0.600 60.672 61.300 -0.046 0.000 1.113 6 I CB 2.295 40.270 38.000 -0.042 0.000 1.289 6 I HN 0.551 nan 8.210 nan 0.000 0.436 7 T N 3.895 118.425 114.554 -0.040 0.000 2.886 7 T HA 0.209 4.559 4.350 -0.000 0.000 0.292 7 T C 0.371 175.059 174.700 -0.020 0.000 1.012 7 T CA -0.576 61.509 62.100 -0.024 0.000 0.982 7 T CB 2.428 71.281 68.868 -0.025 0.000 1.018 7 T HN 0.561 nan 8.240 nan 0.000 0.451 8 Q N 0.831 120.637 119.800 0.010 0.000 2.167 8 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 8 Q C 1.234 177.218 176.000 -0.026 0.000 0.970 8 Q CA 1.504 57.302 55.803 -0.008 0.000 0.855 8 Q CB -0.073 28.675 28.738 0.017 0.000 0.911 8 Q HN 1.008 nan 8.270 nan 0.000 0.438 9 T N -0.946 113.601 114.554 -0.011 0.000 10.222 9 T HA -0.271 4.079 4.350 -0.000 0.000 0.382 9 T C 0.067 174.765 174.700 -0.003 0.000 1.698 9 T CA 2.018 64.110 62.100 -0.014 0.000 2.662 9 T CB -0.283 68.563 68.868 -0.036 0.000 2.712 9 T HN 0.452 nan 8.240 nan 0.000 1.066 10 R N -0.072 120.426 120.500 -0.003 0.000 2.664 10 R HA 0.475 4.815 4.340 -0.000 0.000 0.260 10 R C -1.017 175.300 176.300 0.029 0.000 1.062 10 R CA 0.137 56.251 56.100 0.023 0.000 0.902 10 R CB 1.397 31.724 30.300 0.044 0.000 1.258 10 R HN 0.144 nan 8.270 nan 0.000 0.465 11 S N 1.163 116.890 115.700 0.045 0.000 2.560 11 S HA 0.239 4.709 4.470 -0.000 0.000 0.284 11 S C 0.866 175.503 174.600 0.062 0.000 1.327 11 S CA 0.529 58.755 58.200 0.043 0.000 1.055 11 S CB 1.086 64.310 63.200 0.041 0.000 0.868 11 S HN 0.617 nan 8.310 nan 0.000 0.506 12 A N 5.109 127.958 122.820 0.048 0.000 2.275 12 A HA 0.255 4.575 4.320 -0.000 0.000 0.212 12 A C 1.660 179.286 177.584 0.070 0.000 1.201 12 A CA -0.131 51.946 52.037 0.067 0.000 0.843 12 A CB -0.368 18.657 19.000 0.042 0.000 0.873 12 A HN 0.887 nan 8.150 nan 0.000 0.492 13 I N -0.080 120.523 120.570 0.055 0.000 2.099 13 I HA -0.237 3.933 4.170 -0.000 0.000 0.239 13 I C 2.565 178.711 176.117 0.049 0.000 1.066 13 I CA 1.665 62.991 61.300 0.043 0.000 1.324 13 I CB -0.285 37.734 38.000 0.032 0.000 1.037 13 I HN 0.418 nan 8.210 nan 0.000 0.401 14 G N 0.279 109.113 108.800 0.057 0.000 2.679 14 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.212 14 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.212 14 G C 0.856 175.793 174.900 0.063 0.000 1.137 14 G CA -0.069 45.060 45.100 0.049 0.000 0.787 14 G HN 0.214 nan 8.290 nan 0.000 0.534 15 R N -0.770 119.794 120.500 0.107 0.000 2.649 15 R HA 0.469 4.809 4.340 -0.000 0.000 0.270 15 R C 0.708 177.067 176.300 0.098 0.000 1.105 15 R CA -0.544 55.656 56.100 0.166 0.000 1.193 15 R CB 0.450 30.937 30.300 0.312 0.000 1.120 15 R HN 0.068 nan 8.270 nan 0.000 0.561 16 L N 1.977 123.235 121.223 0.058 0.000 2.476 16 L HA 0.070 4.410 4.340 -0.000 0.000 0.264 16 L C -1.432 175.422 176.870 -0.027 0.000 1.224 16 L CA -1.263 53.510 54.840 -0.112 0.000 0.821 16 L CB 0.498 42.282 42.059 -0.459 0.000 1.101 16 L HN 0.441 nan 8.230 nan 0.000 0.488 17 P HA -0.069 nan 4.420 nan 0.000 0.215 17 P C 1.120 178.433 177.300 0.022 0.000 1.157 17 P CA 1.042 64.143 63.100 0.002 0.000 0.856 17 P CB 0.189 31.882 31.700 -0.011 0.000 0.786 18 K N -1.182 119.211 120.400 -0.011 0.000 2.074 18 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 18 K C 2.135 178.830 176.600 0.158 0.000 1.048 18 K CA 1.514 57.826 56.287 0.042 0.000 0.926 18 K CB -0.538 31.971 32.500 0.014 0.000 0.713 18 K HN 0.270 nan 8.250 nan 0.000 0.444 19 H N 0.823 119.935 119.070 0.071 0.000 2.293 19 H HA -0.068 4.488 4.556 -0.000 0.000 0.300 19 H C 1.966 177.328 175.328 0.057 0.000 1.082 19 H CA 1.307 57.413 56.048 0.095 0.000 1.308 19 H CB -0.182 29.692 29.762 0.186 0.000 1.375 19 H HN 0.153 nan 8.280 nan 0.000 0.495 20 K N 0.344 120.855 120.400 0.184 0.000 2.020 20 K HA -0.132 4.188 4.320 -0.000 0.000 0.212 20 K C 2.431 179.073 176.600 0.070 0.000 1.050 20 K CA 1.237 57.584 56.287 0.099 0.000 0.929 20 K CB -0.275 32.267 32.500 0.070 0.000 0.714 20 K HN 0.213 nan 8.250 nan 0.000 0.443 21 A N 1.136 123.996 122.820 0.067 0.000 1.927 21 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 21 A C 2.298 179.910 177.584 0.046 0.000 1.185 21 A CA 2.413 54.478 52.037 0.047 0.000 0.639 21 A CB -1.157 17.869 19.000 0.043 0.000 0.820 21 A HN 0.333 nan 8.150 nan 0.000 0.451 22 T N 0.242 114.836 114.554 0.066 0.000 2.821 22 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 22 T C 1.764 176.471 174.700 0.012 0.000 1.046 22 T CA 1.194 63.320 62.100 0.044 0.000 1.139 22 T CB -0.262 68.643 68.868 0.061 0.000 0.871 22 T HN 0.204 nan 8.240 nan 0.000 0.454 23 L N 1.107 122.336 121.223 0.010 0.000 1.990 23 L HA -0.061 4.279 4.340 -0.000 0.000 0.213 23 L C 2.385 179.258 176.870 0.005 0.000 1.072 23 L CA 1.637 56.472 54.840 -0.007 0.000 0.755 23 L CB -1.593 40.465 42.059 -0.003 0.000 0.889 23 L HN 0.315 nan 8.230 nan 0.000 0.432 24 L N -0.662 120.569 121.223 0.013 0.000 2.265 24 L HA -0.088 4.252 4.340 -0.000 0.000 0.215 24 L C 2.164 179.042 176.870 0.013 0.000 1.117 24 L CA 1.458 56.305 54.840 0.012 0.000 0.782 24 L CB -0.514 41.553 42.059 0.013 0.000 0.914 24 L HN 0.263 nan 8.230 nan 0.000 0.441 25 G N -0.052 108.756 108.800 0.013 0.000 2.394 25 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.215 25 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.215 25 G C 1.448 176.353 174.900 0.008 0.000 1.165 25 G CA 0.689 45.796 45.100 0.011 0.000 0.784 25 G HN 0.404 nan 8.290 nan 0.000 0.535 26 L N 0.598 121.824 121.223 0.004 0.000 2.376 26 L HA 0.178 4.518 4.340 -0.000 0.000 0.219 26 L C 2.117 179.001 176.870 0.023 0.000 1.133 26 L CA 0.501 55.343 54.840 0.004 0.000 0.816 26 L CB -0.374 41.680 42.059 -0.008 0.000 0.933 26 L HN 0.352 nan 8.230 nan 0.000 0.449 27 G N 0.950 109.766 108.800 0.026 0.000 2.249 27 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.273 27 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.273 27 G C 0.125 175.078 174.900 0.088 0.000 1.036 27 G CA -0.113 45.013 45.100 0.043 0.000 0.824 27 G HN 0.251 nan 8.290 nan 0.000 0.504 28 L N -0.846 120.422 121.223 0.076 0.000 2.360 28 L HA 0.379 4.719 4.340 -0.000 0.000 0.276 28 L C 1.858 178.720 176.870 -0.013 0.000 1.121 28 L CA -0.420 54.491 54.840 0.118 0.000 0.845 28 L CB 0.753 42.849 42.059 0.063 0.000 1.143 28 L HN 0.206 nan 8.230 nan 0.000 0.452 29 R N 2.394 122.773 120.500 -0.201 0.000 2.225 29 R HA 0.275 4.615 4.340 -0.000 0.000 0.194 29 R C -0.026 176.152 176.300 -0.204 0.000 0.957 29 R CA 0.166 56.099 56.100 -0.279 0.000 1.042 29 R CB 0.486 30.500 30.300 -0.475 0.000 1.004 29 R HN 0.589 nan 8.270 nan 0.000 0.509 30 R N 0.406 120.802 120.500 -0.173 0.000 2.690 30 R HA 0.268 4.608 4.340 -0.000 0.000 0.269 30 R C -0.790 175.504 176.300 -0.012 0.000 1.037 30 R CA -0.820 55.232 56.100 -0.080 0.000 0.877 30 R CB 1.485 31.730 30.300 -0.092 0.000 1.255 30 R HN 0.032 nan 8.270 nan 0.000 0.467 31 I N 0.177 120.746 120.570 -0.002 0.000 2.828 31 I HA 0.177 4.347 4.170 -0.000 0.000 0.292 31 I C 0.780 176.915 176.117 0.030 0.000 1.206 31 I CA 1.408 62.715 61.300 0.012 0.000 1.420 31 I CB 0.025 38.031 38.000 0.010 0.000 1.368 31 I HN 0.873 nan 8.210 nan 0.000 0.556 32 G N 4.207 113.030 108.800 0.038 0.000 2.212 32 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.255 32 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.255 32 G C 0.415 175.372 174.900 0.095 0.000 1.062 32 G CA 0.552 45.679 45.100 0.046 0.000 0.815 32 G HN 1.047 nan 8.290 nan 0.000 0.497 33 H N 0.373 119.432 119.070 -0.019 0.000 2.284 33 H HA 0.176 4.732 4.556 -0.000 0.000 0.304 33 H C 1.602 176.920 175.328 -0.017 0.000 1.069 33 H CA 2.479 58.517 56.048 -0.017 0.000 1.327 33 H CB -0.049 29.703 29.762 -0.018 0.000 1.387 33 H HN 0.882 nan 8.280 nan 0.000 0.498 34 T N -0.755 113.749 114.554 -0.083 0.000 0.541 34 T HA -0.042 4.308 4.350 -0.000 0.000 0.774 34 T C -0.980 173.520 174.700 -0.333 0.000 0.992 34 T CA 0.756 62.755 62.100 -0.167 0.000 4.077 34 T CB -1.140 67.654 68.868 -0.124 0.000 2.303 34 T HN 0.605 nan 8.240 nan 0.000 0.398 35 V N 2.675 122.469 119.914 -0.200 0.000 2.963 35 V HA 0.454 4.574 4.120 -0.000 0.000 0.272 35 V C -1.369 174.668 176.094 -0.095 0.000 1.559 35 V CA -0.703 61.488 62.300 -0.182 0.000 0.959 35 V CB 2.038 33.771 31.823 -0.151 0.000 1.202 35 V HN 0.921 nan 8.190 nan 0.000 0.447 36 E N 4.539 124.694 120.200 -0.075 0.000 2.231 36 E HA 0.808 5.158 4.350 -0.000 0.000 0.277 36 E C -0.707 175.872 176.600 -0.035 0.000 0.999 36 E CA -0.827 55.544 56.400 -0.049 0.000 0.827 36 E CB 2.254 31.928 29.700 -0.043 0.000 1.101 36 E HN 0.516 nan 8.360 nan 0.000 0.393 37 R N 1.501 121.984 120.500 -0.028 0.000 2.594 37 R HA 0.058 4.398 4.340 -0.000 0.000 0.265 37 R C -1.383 174.906 176.300 -0.018 0.000 1.070 37 R CA -0.656 55.432 56.100 -0.020 0.000 0.909 37 R CB 1.290 31.577 30.300 -0.020 0.000 1.243 37 R HN 0.558 nan 8.270 nan 0.000 0.455 38 E N 2.446 122.638 120.200 -0.013 0.000 2.331 38 E HA 0.032 4.382 4.350 -0.000 0.000 0.272 38 E C -0.581 176.012 176.600 -0.011 0.000 1.036 38 E CA -0.217 56.176 56.400 -0.012 0.000 0.864 38 E CB 1.292 30.987 29.700 -0.009 0.000 1.035 38 E HN 0.502 nan 8.360 nan 0.000 0.408 39 D N 2.425 122.819 120.400 -0.010 0.000 2.396 39 D HA -0.023 4.617 4.640 -0.000 0.000 0.255 39 D C -0.106 176.190 176.300 -0.007 0.000 1.224 39 D CA 0.240 54.234 54.000 -0.010 0.000 0.894 39 D CB -0.545 40.249 40.800 -0.010 0.000 0.939 39 D HN 0.430 nan 8.370 nan 0.000 0.506 40 T N 0.353 114.903 114.554 -0.006 0.000 2.908 40 T HA 0.010 4.360 4.350 -0.000 0.000 0.325 40 T C -1.516 173.182 174.700 -0.004 0.000 1.092 40 T CA -1.110 60.988 62.100 -0.004 0.000 1.125 40 T CB 1.151 70.016 68.868 -0.003 0.000 1.016 40 T HN 0.064 nan 8.240 nan 0.000 0.550 41 P HA 0.150 nan 4.420 nan 0.000 0.229 41 P C 1.005 178.305 177.300 -0.000 0.000 1.160 41 P CA 0.547 63.646 63.100 -0.001 0.000 0.777 41 P CB -0.064 31.636 31.700 0.000 0.000 0.814 42 A N 0.523 123.343 122.820 0.000 0.000 1.969 42 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 42 A C 2.043 179.627 177.584 -0.000 0.000 1.169 42 A CA 1.726 53.764 52.037 0.002 0.000 0.635 42 A CB -1.435 17.566 19.000 0.003 0.000 0.810 42 A HN 0.323 nan 8.150 nan 0.000 0.445 43 I N -2.835 117.732 120.570 -0.004 0.000 2.584 43 I HA 0.104 4.274 4.170 -0.000 0.000 0.255 43 I C 1.954 178.064 176.117 -0.011 0.000 1.145 43 I CA 1.350 62.646 61.300 -0.008 0.000 1.462 43 I CB -0.282 37.712 38.000 -0.010 0.000 1.102 43 I HN 0.002 nan 8.210 nan 0.000 0.433 44 R N 1.672 122.167 120.500 -0.010 0.000 2.127 44 R HA -0.014 4.326 4.340 -0.000 0.000 0.238 44 R C 2.282 178.577 176.300 -0.009 0.000 1.134 44 R CA 1.473 57.567 56.100 -0.011 0.000 0.975 44 R CB -1.492 28.804 30.300 -0.007 0.000 0.865 44 R HN 0.597 nan 8.270 nan 0.000 0.447 45 G N -0.789 108.009 108.800 -0.003 0.000 2.443 45 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 45 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 45 G C 1.331 176.232 174.900 0.002 0.000 1.131 45 G CA 0.659 45.761 45.100 0.003 0.000 0.775 45 G HN 0.259 nan 8.290 nan 0.000 0.547 46 M N -0.039 119.558 119.600 -0.005 0.000 2.115 46 M HA 0.157 4.637 4.480 -0.000 0.000 0.261 46 M C 2.537 178.815 176.300 -0.037 0.000 1.079 46 M CA 0.953 56.246 55.300 -0.012 0.000 1.143 46 M CB -0.394 32.199 32.600 -0.012 0.000 1.332 46 M HN 0.112 nan 8.290 nan 0.000 0.421 47 I N 1.028 121.571 120.570 -0.045 0.000 2.182 47 I HA -0.405 3.765 4.170 -0.000 0.000 0.248 47 I C 2.295 178.367 176.117 -0.075 0.000 1.073 47 I CA 1.542 62.800 61.300 -0.069 0.000 1.335 47 I CB -0.967 37.002 38.000 -0.053 0.000 1.031 47 I HN 0.457 nan 8.210 nan 0.000 0.420 48 N N 1.435 120.112 118.700 -0.039 0.000 2.166 48 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 48 N C 1.761 177.263 175.510 -0.014 0.000 1.019 48 N CA 1.868 54.906 53.050 -0.020 0.000 0.856 48 N CB -0.170 38.318 38.487 0.002 0.000 0.993 48 N HN 0.374 nan 8.380 nan 0.000 0.426 49 A N -0.130 122.682 122.820 -0.013 0.000 2.019 49 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 49 A C 1.642 179.171 177.584 -0.091 0.000 1.164 49 A CA 1.751 53.800 52.037 0.019 0.000 0.644 49 A CB -0.353 18.680 19.000 0.055 0.000 0.805 49 A HN 0.343 nan 8.150 nan 0.000 0.449 50 V N -2.434 117.337 119.914 -0.238 0.000 3.070 50 V HA 0.174 4.294 4.120 -0.000 0.000 0.345 50 V C 1.565 177.266 176.094 -0.655 0.000 1.403 50 V CA 0.607 62.535 62.300 -0.619 0.000 1.155 50 V CB -0.835 30.656 31.823 -0.552 0.000 1.140 50 V HN 0.558 nan 8.190 nan 0.000 0.505 51 S N 2.671 118.216 115.700 -0.257 0.000 2.400 51 S HA -0.316 4.154 4.470 -0.000 0.000 0.234 51 S C 1.664 176.158 174.600 -0.176 0.000 1.049 51 S CA 2.236 60.344 58.200 -0.154 0.000 1.039 51 S CB -1.152 62.038 63.200 -0.016 0.000 0.856 51 S HN 1.075 nan 8.310 nan 0.000 0.465 52 F N 1.572 121.479 119.950 -0.072 0.000 2.722 52 F HA 0.365 4.892 4.527 -0.000 0.000 0.298 52 F C 1.335 177.108 175.800 -0.044 0.000 1.175 52 F CA 0.199 58.170 58.000 -0.048 0.000 1.462 52 F CB -0.733 38.240 39.000 -0.044 0.000 1.111 52 F HN 0.384 nan 8.300 nan 0.000 0.592 53 M N 0.356 119.575 119.600 -0.636 0.000 4.307 53 M HA 0.570 5.050 4.480 -0.000 0.000 0.538 53 M C -1.580 174.535 176.300 -0.308 0.000 1.979 53 M CA -0.569 54.480 55.300 -0.419 0.000 0.596 53 M CB 0.829 33.100 32.600 -0.548 0.000 1.471 53 M HN -0.128 nan 8.290 nan 0.000 0.585 54 V N -2.156 117.621 119.914 -0.229 0.000 3.087 54 V HA 0.672 4.792 4.120 -0.000 0.000 0.306 54 V C -1.350 174.689 176.094 -0.092 0.000 1.187 54 V CA -0.794 61.420 62.300 -0.143 0.000 0.999 54 V CB 2.046 33.779 31.823 -0.152 0.000 1.049 54 V HN 0.434 nan 8.190 nan 0.000 0.431 55 K N 1.908 122.271 120.400 -0.061 0.000 2.323 55 K HA 0.770 5.090 4.320 -0.000 0.000 0.259 55 K C -1.454 175.121 176.600 -0.041 0.000 0.947 55 K CA -0.621 55.640 56.287 -0.043 0.000 0.819 55 K CB 2.180 34.662 32.500 -0.030 0.000 1.109 55 K HN 0.966 nan 8.250 nan 0.000 0.429 56 V N 4.199 124.090 119.914 -0.038 0.000 2.435 56 V HA 0.393 4.513 4.120 -0.000 0.000 0.290 56 V C -1.150 174.928 176.094 -0.026 0.000 1.030 56 V CA -0.318 61.962 62.300 -0.034 0.000 0.881 56 V CB 1.361 33.164 31.823 -0.034 0.000 0.983 56 V HN 0.903 nan 8.190 nan 0.000 0.445 57 E N 5.939 126.123 120.200 -0.026 0.000 2.129 57 E HA 0.462 4.812 4.350 -0.000 0.000 0.268 57 E C -0.827 175.760 176.600 -0.021 0.000 0.900 57 E CA -0.528 55.858 56.400 -0.022 0.000 0.755 57 E CB 1.791 31.477 29.700 -0.023 0.000 1.117 57 E HN 0.784 nan 8.360 nan 0.000 0.410 58 E N 0.000 120.189 120.200 -0.018 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 58 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440