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 3ofz_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 -0.007 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 K N 0.834 121.229 120.400 -0.009 0.000 2.370 2 K HA 0.287 4.607 4.320 -0.000 0.000 0.194 2 K C 0.500 177.093 176.600 -0.012 0.000 1.070 2 K CA 1.819 58.100 56.287 -0.009 0.000 0.998 2 K CB 0.339 32.834 32.500 -0.009 0.000 0.911 2 K HN 1.575 nan 8.250 nan 0.000 0.533 3 T N 0.173 114.719 114.554 -0.013 0.000 0.542 3 T HA -0.216 4.134 4.350 -0.000 0.000 0.774 3 T C -0.508 174.180 174.700 -0.019 0.000 0.992 3 T CA 0.911 63.001 62.100 -0.017 0.000 4.076 3 T CB -0.959 67.899 68.868 -0.017 0.000 2.303 3 T HN 0.650 nan 8.240 nan 0.000 0.398 4 I N 1.825 122.380 120.570 -0.024 0.000 2.735 4 I HA 0.572 4.742 4.170 -0.000 0.000 0.287 4 I C -0.900 175.196 176.117 -0.035 0.000 1.452 4 I CA -1.254 60.030 61.300 -0.027 0.000 1.061 4 I CB 1.615 39.600 38.000 -0.024 0.000 1.383 4 I HN 0.823 nan 8.210 nan 0.000 0.425 5 K N 7.172 127.549 120.400 -0.038 0.000 2.295 5 K HA 0.642 4.962 4.320 -0.000 0.000 0.270 5 K C -0.671 175.898 176.600 -0.052 0.000 1.011 5 K CA 0.051 56.308 56.287 -0.050 0.000 0.953 5 K CB 1.014 33.484 32.500 -0.050 0.000 0.956 5 K HN 0.521 nan 8.250 nan 0.000 0.477 6 I N 0.839 121.371 120.570 -0.065 0.000 2.828 6 I HA 0.394 4.564 4.170 -0.000 0.000 0.302 6 I C -0.803 175.274 176.117 -0.066 0.000 1.101 6 I CA -0.769 60.495 61.300 -0.060 0.000 1.031 6 I CB 2.758 40.724 38.000 -0.057 0.000 1.231 6 I HN 0.575 nan 8.210 nan 0.000 0.427 7 T N 2.513 117.036 114.554 -0.052 0.000 2.956 7 T HA 0.211 4.561 4.350 -0.000 0.000 0.312 7 T C 0.237 174.922 174.700 -0.024 0.000 1.151 7 T CA -0.620 61.459 62.100 -0.036 0.000 1.024 7 T CB 2.571 71.420 68.868 -0.031 0.000 1.140 7 T HN 0.524 nan 8.240 nan 0.000 0.473 8 Q N 0.549 120.352 119.800 0.006 0.000 2.119 8 Q HA -0.124 4.216 4.340 -0.000 0.000 0.201 8 Q C 1.347 177.340 176.000 -0.012 0.000 0.972 8 Q CA 1.709 57.513 55.803 0.001 0.000 0.847 8 Q CB -0.156 28.603 28.738 0.034 0.000 0.903 8 Q HN 1.012 nan 8.270 nan 0.000 0.433 9 T N -0.788 113.766 114.554 0.000 0.000 10.222 9 T HA -0.271 4.079 4.350 -0.000 0.000 0.382 9 T C 0.134 174.844 174.700 0.016 0.000 1.698 9 T CA 2.063 64.163 62.100 0.001 0.000 2.662 9 T CB -0.283 68.576 68.868 -0.016 0.000 2.712 9 T HN 0.423 nan 8.240 nan 0.000 1.066 10 R N 0.190 120.702 120.500 0.020 0.000 2.633 10 R HA 0.473 4.813 4.340 -0.000 0.000 0.255 10 R C -0.643 175.688 176.300 0.050 0.000 1.106 10 R CA 0.272 56.400 56.100 0.046 0.000 0.959 10 R CB 1.380 31.730 30.300 0.083 0.000 1.259 10 R HN 0.173 nan 8.270 nan 0.000 0.453 11 S N 1.544 117.275 115.700 0.051 0.000 2.559 11 S HA 0.194 4.664 4.470 -0.000 0.000 0.282 11 S C 0.678 175.319 174.600 0.067 0.000 1.336 11 S CA 0.701 58.929 58.200 0.047 0.000 1.037 11 S CB 0.846 64.070 63.200 0.039 0.000 0.853 11 S HN 0.634 nan 8.310 nan 0.000 0.523 12 A N 4.477 127.332 122.820 0.057 0.000 2.574 12 A HA 0.376 4.696 4.320 -0.000 0.000 0.283 12 A C 1.262 178.891 177.584 0.075 0.000 1.270 12 A CA -0.419 51.663 52.037 0.075 0.000 0.945 12 A CB -0.280 18.752 19.000 0.053 0.000 1.127 12 A HN 0.816 nan 8.150 nan 0.000 0.522 13 I N -0.293 120.314 120.570 0.062 0.000 2.130 13 I HA -0.119 4.051 4.170 -0.000 0.000 0.232 13 I C 2.677 178.827 176.117 0.055 0.000 1.064 13 I CA 1.565 62.894 61.300 0.048 0.000 1.338 13 I CB -0.401 37.620 38.000 0.034 0.000 1.084 13 I HN 0.405 nan 8.210 nan 0.000 0.404 14 G N 0.561 109.393 108.800 0.053 0.000 2.498 14 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.219 14 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.219 14 G C 0.831 175.773 174.900 0.069 0.000 1.119 14 G CA 0.014 45.141 45.100 0.046 0.000 0.766 14 G HN 0.172 nan 8.290 nan 0.000 0.552 15 R N -0.160 120.411 120.500 0.119 0.000 2.697 15 R HA 0.232 4.572 4.340 -0.000 0.000 0.265 15 R C 1.006 177.398 176.300 0.154 0.000 1.009 15 R CA -0.160 56.066 56.100 0.210 0.000 1.099 15 R CB 0.128 30.616 30.300 0.312 0.000 0.965 15 R HN 0.160 nan 8.270 nan 0.000 0.428 16 L N 4.074 125.378 121.223 0.136 0.000 2.473 16 L HA -0.055 4.285 4.340 -0.000 0.000 0.280 16 L C -1.185 175.681 176.870 -0.006 0.000 1.266 16 L CA -0.819 53.996 54.840 -0.042 0.000 0.824 16 L CB 0.043 41.925 42.059 -0.296 0.000 1.091 16 L HN 0.544 nan 8.230 nan 0.000 0.534 17 P HA -0.017 nan 4.420 nan 0.000 0.220 17 P C 0.992 178.297 177.300 0.008 0.000 1.154 17 P CA 0.964 64.064 63.100 -0.000 0.000 0.830 17 P CB 0.205 31.898 31.700 -0.011 0.000 0.803 18 K N -1.138 119.239 120.400 -0.039 0.000 2.097 18 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 18 K C 2.115 178.770 176.600 0.091 0.000 1.049 18 K CA 1.180 57.465 56.287 -0.003 0.000 0.933 18 K CB -0.592 31.884 32.500 -0.040 0.000 0.717 18 K HN 0.238 nan 8.250 nan 0.000 0.442 19 H N 1.343 120.451 119.070 0.063 0.000 2.265 19 H HA -0.113 4.443 4.556 -0.000 0.000 0.295 19 H C 1.993 177.346 175.328 0.042 0.000 1.084 19 H CA 1.507 57.600 56.048 0.076 0.000 1.261 19 H CB -0.207 29.651 29.762 0.160 0.000 1.360 19 H HN 0.120 nan 8.280 nan 0.000 0.487 20 K N 0.183 120.694 120.400 0.185 0.000 1.991 20 K HA -0.128 4.192 4.320 -0.000 0.000 0.212 20 K C 2.431 179.071 176.600 0.066 0.000 1.049 20 K CA 1.269 57.616 56.287 0.099 0.000 0.932 20 K CB -0.284 32.262 32.500 0.076 0.000 0.717 20 K HN 0.229 nan 8.250 nan 0.000 0.441 21 A N 0.845 123.700 122.820 0.058 0.000 1.971 21 A HA -0.266 4.054 4.320 -0.000 0.000 0.222 21 A C 2.244 179.851 177.584 0.039 0.000 1.182 21 A CA 2.486 54.547 52.037 0.039 0.000 0.649 21 A CB -1.136 17.883 19.000 0.032 0.000 0.818 21 A HN 0.354 nan 8.150 nan 0.000 0.458 22 T N -0.117 114.470 114.554 0.054 0.000 2.770 22 T HA -0.029 4.321 4.350 -0.000 0.000 0.263 22 T C 1.778 176.489 174.700 0.018 0.000 1.039 22 T CA 1.105 63.228 62.100 0.039 0.000 1.142 22 T CB -0.255 68.648 68.868 0.059 0.000 0.868 22 T HN 0.206 nan 8.240 nan 0.000 0.435 23 L N 1.258 122.492 121.223 0.018 0.000 2.051 23 L HA -0.080 4.260 4.340 -0.000 0.000 0.214 23 L C 2.298 179.177 176.870 0.014 0.000 1.076 23 L CA 1.536 56.378 54.840 0.004 0.000 0.758 23 L CB -1.489 40.577 42.059 0.011 0.000 0.890 23 L HN 0.310 nan 8.230 nan 0.000 0.433 24 L N -0.576 120.659 121.223 0.020 0.000 1.970 24 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 24 L C 2.349 179.229 176.870 0.017 0.000 1.071 24 L CA 1.889 56.740 54.840 0.018 0.000 0.751 24 L CB -0.819 41.251 42.059 0.018 0.000 0.889 24 L HN 0.347 nan 8.230 nan 0.000 0.432 25 G N -0.246 108.564 108.800 0.015 0.000 2.462 25 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 25 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 25 G C 1.543 176.449 174.900 0.009 0.000 1.121 25 G CA 0.811 45.918 45.100 0.012 0.000 0.758 25 G HN 0.416 nan 8.290 nan 0.000 0.559 26 L N -0.045 121.182 121.223 0.007 0.000 2.395 26 L HA 0.176 4.516 4.340 -0.000 0.000 0.218 26 L C 2.109 178.992 176.870 0.021 0.000 1.130 26 L CA 0.537 55.379 54.840 0.004 0.000 0.826 26 L CB -0.152 41.902 42.059 -0.010 0.000 0.941 26 L HN 0.394 nan 8.230 nan 0.000 0.451 27 G N 0.943 109.762 108.800 0.032 0.000 2.198 27 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 27 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 27 G C 0.108 175.076 174.900 0.114 0.000 1.025 27 G CA -0.103 45.030 45.100 0.056 0.000 0.769 27 G HN 0.247 nan 8.290 nan 0.000 0.507 28 L N -0.197 121.084 121.223 0.097 0.000 2.313 28 L HA 0.381 4.721 4.340 -0.000 0.000 0.282 28 L C 1.949 178.859 176.870 0.067 0.000 1.092 28 L CA -0.771 54.163 54.840 0.157 0.000 0.831 28 L CB 0.752 42.856 42.059 0.075 0.000 1.159 28 L HN 0.113 nan 8.230 nan 0.000 0.442 29 R N 2.560 123.042 120.500 -0.030 0.000 2.128 29 R HA 0.216 4.556 4.340 -0.000 0.000 0.211 29 R C 0.155 176.375 176.300 -0.133 0.000 1.067 29 R CA 0.574 56.547 56.100 -0.213 0.000 1.010 29 R CB 0.378 30.332 30.300 -0.578 0.000 0.922 29 R HN 0.619 nan 8.270 nan 0.000 0.457 30 R N -0.397 120.052 120.500 -0.085 0.000 2.733 30 R HA 0.306 4.646 4.340 -0.000 0.000 0.272 30 R C -0.655 175.655 176.300 0.016 0.000 1.029 30 R CA -0.786 55.293 56.100 -0.035 0.000 0.888 30 R CB 1.184 31.450 30.300 -0.056 0.000 1.251 30 R HN 0.007 nan 8.270 nan 0.000 0.464 31 I N 0.317 120.896 120.570 0.016 0.000 2.919 31 I HA 0.176 4.346 4.170 -0.000 0.000 0.299 31 I C 0.872 177.012 176.117 0.038 0.000 1.221 31 I CA 1.026 62.341 61.300 0.025 0.000 1.424 31 I CB -0.314 37.698 38.000 0.021 0.000 1.358 31 I HN 0.852 nan 8.210 nan 0.000 0.551 32 G N 3.556 112.382 108.800 0.045 0.000 2.225 32 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.264 32 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.264 32 G C 0.586 175.543 174.900 0.095 0.000 1.060 32 G CA 0.653 45.782 45.100 0.049 0.000 0.833 32 G HN 1.053 nan 8.290 nan 0.000 0.498 33 H N 0.546 119.608 119.070 -0.013 0.000 2.256 33 H HA 0.105 4.661 4.556 -0.000 0.000 0.299 33 H C 1.498 176.819 175.328 -0.013 0.000 1.071 33 H CA 2.621 58.662 56.048 -0.012 0.000 1.280 33 H CB -0.167 29.587 29.762 -0.013 0.000 1.370 33 H HN 0.980 nan 8.280 nan 0.000 0.490 34 T N -0.681 113.788 114.554 -0.141 0.000 0.549 34 T HA 0.013 4.363 4.350 -0.000 0.000 0.773 34 T C -0.724 173.723 174.700 -0.422 0.000 0.992 34 T CA 0.602 62.569 62.100 -0.222 0.000 4.072 34 T CB -1.482 67.304 68.868 -0.137 0.000 2.300 34 T HN 0.662 nan 8.240 nan 0.000 0.397 35 V N 2.434 122.190 119.914 -0.264 0.000 3.242 35 V HA 0.763 4.883 4.120 -0.000 0.000 0.298 35 V C -1.536 174.486 176.094 -0.119 0.000 1.352 35 V CA -0.853 61.307 62.300 -0.233 0.000 1.052 35 V CB 2.526 34.206 31.823 -0.239 0.000 1.101 35 V HN 0.902 nan 8.190 nan 0.000 0.446 36 E N 2.930 123.078 120.200 -0.086 0.000 2.151 36 E HA 0.750 5.100 4.350 -0.000 0.000 0.275 36 E C -1.256 175.321 176.600 -0.038 0.000 0.936 36 E CA -0.805 55.562 56.400 -0.055 0.000 0.777 36 E CB 2.145 31.818 29.700 -0.045 0.000 1.108 36 E HN 0.493 nan 8.360 nan 0.000 0.401 37 R N 1.408 121.888 120.500 -0.032 0.000 2.854 37 R HA 0.261 4.601 4.340 -0.000 0.000 0.271 37 R C -1.014 175.274 176.300 -0.020 0.000 0.994 37 R CA -0.953 55.134 56.100 -0.023 0.000 0.945 37 R CB 1.064 31.350 30.300 -0.022 0.000 1.194 37 R HN 0.488 nan 8.270 nan 0.000 0.476 38 E N 0.088 120.280 120.200 -0.015 0.000 2.383 38 E HA 0.068 4.418 4.350 -0.000 0.000 0.264 38 E C -0.415 176.177 176.600 -0.013 0.000 1.050 38 E CA -0.294 56.098 56.400 -0.013 0.000 0.896 38 E CB 0.466 30.160 29.700 -0.009 0.000 0.982 38 E HN 0.303 nan 8.360 nan 0.000 0.424 39 D N 1.587 121.979 120.400 -0.012 0.000 3.032 39 D HA -0.008 4.632 4.640 -0.000 0.000 0.241 39 D C -0.599 175.695 176.300 -0.009 0.000 1.196 39 D CA 0.005 53.997 54.000 -0.012 0.000 0.927 39 D CB -0.551 40.242 40.800 -0.012 0.000 1.129 39 D HN 0.393 nan 8.370 nan 0.000 0.458 40 T N -0.214 114.335 114.554 -0.008 0.000 2.913 40 T HA 0.201 4.551 4.350 -0.000 0.000 0.297 40 T C -1.550 173.147 174.700 -0.006 0.000 1.029 40 T CA -1.602 60.494 62.100 -0.006 0.000 1.104 40 T CB 1.392 70.257 68.868 -0.005 0.000 0.964 40 T HN -0.028 nan 8.240 nan 0.000 0.532 41 P HA 0.017 nan 4.420 nan 0.000 0.223 41 P C 1.099 178.397 177.300 -0.003 0.000 1.144 41 P CA 0.873 63.971 63.100 -0.003 0.000 0.783 41 P CB -0.102 31.597 31.700 -0.001 0.000 0.771 42 A N 0.404 123.222 122.820 -0.003 0.000 1.855 42 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 42 A C 2.062 179.644 177.584 -0.003 0.000 1.191 42 A CA 1.956 53.992 52.037 -0.001 0.000 0.613 42 A CB -1.500 17.499 19.000 -0.001 0.000 0.829 42 A HN 0.304 nan 8.150 nan 0.000 0.442 43 I N -2.212 118.354 120.570 -0.006 0.000 2.406 43 I HA 0.050 4.220 4.170 -0.000 0.000 0.249 43 I C 2.082 178.191 176.117 -0.014 0.000 1.122 43 I CA 1.910 63.204 61.300 -0.010 0.000 1.431 43 I CB -0.477 37.515 38.000 -0.012 0.000 1.087 43 I HN 0.119 nan 8.210 nan 0.000 0.424 44 R N 1.710 122.203 120.500 -0.013 0.000 2.139 44 R HA -0.065 4.275 4.340 -0.000 0.000 0.243 44 R C 2.223 178.515 176.300 -0.013 0.000 1.145 44 R CA 1.777 57.868 56.100 -0.015 0.000 0.976 44 R CB -1.382 28.912 30.300 -0.011 0.000 0.866 44 R HN 0.568 nan 8.270 nan 0.000 0.449 45 G N -0.465 108.331 108.800 -0.007 0.000 2.408 45 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 45 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 45 G C 1.387 176.286 174.900 -0.002 0.000 1.150 45 G CA 0.809 45.908 45.100 -0.001 0.000 0.776 45 G HN 0.308 nan 8.290 nan 0.000 0.542 46 M N 0.083 119.679 119.600 -0.006 0.000 2.099 46 M HA 0.086 4.566 4.480 -0.000 0.000 0.262 46 M C 2.528 178.807 176.300 -0.035 0.000 1.067 46 M CA 1.154 56.448 55.300 -0.010 0.000 1.124 46 M CB -0.354 32.239 32.600 -0.011 0.000 1.353 46 M HN 0.154 nan 8.290 nan 0.000 0.410 47 I N 0.599 121.144 120.570 -0.042 0.000 2.194 47 I HA -0.355 3.815 4.170 -0.000 0.000 0.246 47 I C 2.198 178.269 176.117 -0.076 0.000 1.093 47 I CA 1.661 62.921 61.300 -0.067 0.000 1.355 47 I CB -0.781 37.188 38.000 -0.053 0.000 1.046 47 I HN 0.449 nan 8.210 nan 0.000 0.413 48 N N 1.501 120.176 118.700 -0.042 0.000 2.120 48 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 48 N C 1.744 177.238 175.510 -0.026 0.000 1.024 48 N CA 1.763 54.797 53.050 -0.028 0.000 0.852 48 N CB -0.114 38.371 38.487 -0.004 0.000 1.003 48 N HN 0.306 nan 8.380 nan 0.000 0.424 49 A N -0.209 122.603 122.820 -0.014 0.000 2.066 49 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 49 A C 1.667 179.223 177.584 -0.047 0.000 1.157 49 A CA 1.317 53.378 52.037 0.039 0.000 0.670 49 A CB -0.360 18.692 19.000 0.086 0.000 0.804 49 A HN 0.391 nan 8.150 nan 0.000 0.453 50 V N -2.177 117.597 119.914 -0.233 0.000 3.214 50 V HA 0.111 4.231 4.120 -0.000 0.000 0.330 50 V C 1.694 177.323 176.094 -0.775 0.000 1.403 50 V CA 0.718 62.621 62.300 -0.660 0.000 1.143 50 V CB -0.906 30.602 31.823 -0.525 0.000 1.098 50 V HN 0.558 nan 8.190 nan 0.000 0.463 51 S N 2.817 118.301 115.700 -0.360 0.000 2.409 51 S HA -0.364 4.106 4.470 -0.000 0.000 0.237 51 S C 1.700 176.158 174.600 -0.236 0.000 1.060 51 S CA 2.287 60.358 58.200 -0.216 0.000 1.052 51 S CB -1.414 61.751 63.200 -0.059 0.000 0.871 51 S HN 1.067 nan 8.310 nan 0.000 0.465 52 F N 1.743 121.646 119.950 -0.078 0.000 2.546 52 F HA 0.313 4.840 4.527 -0.000 0.000 0.298 52 F C 1.636 177.400 175.800 -0.061 0.000 1.120 52 F CA 0.364 58.326 58.000 -0.063 0.000 1.456 52 F CB -0.669 38.289 39.000 -0.070 0.000 1.088 52 F HN 0.355 nan 8.300 nan 0.000 0.572 53 M N 0.873 120.135 119.600 -0.564 0.000 3.002 53 M HA 0.598 5.078 4.480 -0.000 0.000 0.398 53 M C -1.334 174.825 176.300 -0.235 0.000 1.366 53 M CA -0.606 54.530 55.300 -0.273 0.000 0.824 53 M CB 0.958 33.385 32.600 -0.289 0.000 1.414 53 M HN -0.109 nan 8.290 nan 0.000 0.501 54 V N -1.743 118.055 119.914 -0.193 0.000 2.891 54 V HA 0.631 4.751 4.120 -0.000 0.000 0.304 54 V C -1.339 174.705 176.094 -0.083 0.000 1.171 54 V CA -0.799 61.424 62.300 -0.129 0.000 0.943 54 V CB 1.889 33.620 31.823 -0.152 0.000 1.037 54 V HN 0.462 nan 8.190 nan 0.000 0.427 55 K N 2.721 123.088 120.400 -0.056 0.000 2.244 55 K HA 0.823 5.143 4.320 -0.000 0.000 0.260 55 K C -1.568 175.008 176.600 -0.041 0.000 0.951 55 K CA -0.700 55.563 56.287 -0.040 0.000 0.826 55 K CB 2.360 34.844 32.500 -0.026 0.000 1.108 55 K HN 1.071 nan 8.250 nan 0.000 0.433 56 V N 3.879 123.771 119.914 -0.036 0.000 2.409 56 V HA 0.399 4.519 4.120 -0.000 0.000 0.291 56 V C -1.327 174.750 176.094 -0.028 0.000 1.020 56 V CA -0.385 61.894 62.300 -0.036 0.000 0.848 56 V CB 1.374 33.175 31.823 -0.037 0.000 0.990 56 V HN 0.931 nan 8.190 nan 0.000 0.430 57 E N 5.547 125.730 120.200 -0.029 0.000 2.156 57 E HA 0.510 4.860 4.350 -0.000 0.000 0.279 57 E C -0.695 175.891 176.600 -0.023 0.000 0.965 57 E CA -0.487 55.898 56.400 -0.024 0.000 0.789 57 E CB 1.824 31.509 29.700 -0.025 0.000 1.098 57 E HN 0.816 nan 8.360 nan 0.000 0.397 58 E N 0.000 120.189 120.200 -0.019 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 -0.017 0.000 0.976 58 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440