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 2wwq_1_2 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 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 K N -0.774 119.623 120.400 -0.005 0.000 2.597 2 K HA 0.657 4.977 4.320 -0.000 0.000 0.282 2 K C -1.459 175.137 176.600 -0.007 0.000 0.975 2 K CA -0.340 55.943 56.287 -0.006 0.000 0.867 2 K CB 1.450 33.947 32.500 -0.006 0.000 1.465 2 K HN 0.592 nan 8.250 nan 0.000 0.417 3 T N 1.275 115.825 114.554 -0.008 0.000 2.855 3 T HA 0.589 4.938 4.350 -0.000 0.000 0.281 3 T C -0.539 174.154 174.700 -0.011 0.000 1.007 3 T CA -0.773 61.322 62.100 -0.009 0.000 1.009 3 T CB 1.048 69.911 68.868 -0.008 0.000 0.983 3 T HN 0.585 nan 8.240 nan 0.000 0.455 4 I N 1.682 122.244 120.570 -0.013 0.000 2.545 4 I HA 0.542 4.711 4.170 -0.000 0.000 0.292 4 I C -1.341 174.764 176.117 -0.019 0.000 1.040 4 I CA -1.092 60.199 61.300 -0.015 0.000 1.068 4 I CB 1.710 39.701 38.000 -0.016 0.000 1.251 4 I HN 0.360 nan 8.210 nan 0.000 0.424 5 K N 8.163 128.550 120.400 -0.022 0.000 2.293 5 K HA 0.543 4.863 4.320 -0.000 0.000 0.267 5 K C -0.769 175.813 176.600 -0.030 0.000 1.010 5 K CA -0.271 55.998 56.287 -0.029 0.000 0.875 5 K CB 1.045 33.526 32.500 -0.032 0.000 1.106 5 K HN 0.506 nan 8.250 nan 0.000 0.450 6 I N -1.325 119.225 120.570 -0.032 0.000 2.648 6 I HA 0.685 4.855 4.170 -0.000 0.000 0.304 6 I C -0.623 175.473 176.117 -0.036 0.000 1.009 6 I CA -0.576 60.705 61.300 -0.032 0.000 1.114 6 I CB 2.450 40.431 38.000 -0.032 0.000 1.293 6 I HN 0.299 nan 8.210 nan 0.000 0.449 7 T N 2.774 117.310 114.554 -0.030 0.000 2.900 7 T HA 0.269 4.619 4.350 -0.000 0.000 0.303 7 T C 0.075 174.766 174.700 -0.014 0.000 1.142 7 T CA -0.418 61.667 62.100 -0.024 0.000 1.007 7 T CB 2.673 71.525 68.868 -0.028 0.000 1.156 7 T HN 0.847 nan 8.240 nan 0.000 0.490 8 Q N 1.188 120.987 119.800 -0.003 0.000 2.385 8 Q HA 0.101 4.441 4.340 -0.000 0.000 0.195 8 Q C 0.482 176.494 176.000 0.020 0.000 0.977 8 Q CA 1.286 57.089 55.803 -0.001 0.000 0.856 8 Q CB 0.090 28.828 28.738 0.001 0.000 0.986 8 Q HN 1.018 nan 8.270 nan 0.000 0.558 9 T N -1.120 113.450 114.554 0.027 0.000 3.970 9 T HA -0.242 4.108 4.350 -0.000 0.000 0.361 9 T C -0.267 174.465 174.700 0.053 0.000 0.758 9 T CA 1.342 63.462 62.100 0.035 0.000 1.940 9 T CB -1.284 67.600 68.868 0.028 0.000 1.821 9 T HN 0.573 nan 8.240 nan 0.000 0.818 10 R N -0.538 119.998 120.500 0.061 0.000 3.326 10 R HA 0.879 5.219 4.340 -0.000 0.000 0.149 10 R C -0.889 175.456 176.300 0.076 0.000 0.820 10 R CA 0.073 56.227 56.100 0.091 0.000 0.573 10 R CB 0.795 31.183 30.300 0.147 0.000 1.019 10 R HN 0.634 nan 8.270 nan 0.000 0.362 11 S N -2.142 113.614 115.700 0.094 0.000 2.588 11 S HA 0.689 5.159 4.470 -0.000 0.000 0.269 11 S C -1.070 173.584 174.600 0.090 0.000 1.157 11 S CA -0.049 58.195 58.200 0.074 0.000 0.824 11 S CB 1.457 64.694 63.200 0.061 0.000 1.126 11 S HN 0.678 nan 8.310 nan 0.000 0.464 12 A N 1.632 124.493 122.820 0.068 0.000 2.343 12 A HA 0.479 4.799 4.320 -0.000 0.000 0.223 12 A C 0.393 178.010 177.584 0.055 0.000 1.214 12 A CA -0.166 51.913 52.037 0.070 0.000 0.900 12 A CB -0.396 18.634 19.000 0.049 0.000 0.942 12 A HN 0.704 nan 8.150 nan 0.000 0.507 13 I N 0.298 120.895 120.570 0.045 0.000 2.710 13 I HA 0.302 4.472 4.170 -0.000 0.000 0.286 13 I C 1.564 177.703 176.117 0.036 0.000 1.181 13 I CA 1.273 62.592 61.300 0.032 0.000 1.430 13 I CB 0.347 38.362 38.000 0.026 0.000 1.367 13 I HN 0.420 nan 8.210 nan 0.000 0.577 14 G N 4.270 113.082 108.800 0.020 0.000 2.176 14 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.253 14 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.253 14 G C 0.409 175.312 174.900 0.004 0.000 0.979 14 G CA -0.426 44.681 45.100 0.010 0.000 0.641 14 G HN 0.519 nan 8.290 nan 0.000 0.530 15 R N -0.666 119.840 120.500 0.010 0.000 2.607 15 R HA 0.719 5.059 4.340 -0.000 0.000 0.261 15 R C 0.724 176.949 176.300 -0.124 0.000 1.051 15 R CA -0.895 55.190 56.100 -0.025 0.000 1.110 15 R CB 0.292 30.640 30.300 0.079 0.000 1.158 15 R HN 0.154 nan 8.270 nan 0.000 0.543 16 L N 1.662 122.676 121.223 -0.348 0.000 2.472 16 L HA 0.146 4.486 4.340 -0.000 0.000 0.260 16 L C -1.185 175.621 176.870 -0.107 0.000 1.209 16 L CA -0.902 53.767 54.840 -0.284 0.000 0.817 16 L CB -0.122 41.689 42.059 -0.412 0.000 1.106 16 L HN 0.431 nan 8.230 nan 0.000 0.479 17 P HA -0.131 nan 4.420 nan 0.000 0.216 17 P C 0.169 177.505 177.300 0.059 0.000 1.153 17 P CA 1.374 64.482 63.100 0.013 0.000 0.848 17 P CB 0.131 31.836 31.700 0.008 0.000 0.787 18 K N -1.488 118.972 120.400 0.099 0.000 2.968 18 K HA 0.052 4.372 4.320 -0.000 0.000 0.249 18 K C 0.392 177.173 176.600 0.301 0.000 1.062 18 K CA 0.202 56.581 56.287 0.153 0.000 1.215 18 K CB -0.232 32.356 32.500 0.146 0.000 1.097 18 K HN 0.286 nan 8.250 nan 0.000 0.462 19 H N -0.345 118.727 119.070 0.004 0.000 1.955 19 H HA 0.015 4.571 4.556 -0.000 0.000 0.196 19 H C 1.293 176.608 175.328 -0.023 0.000 0.891 19 H CA 0.612 56.653 56.048 -0.010 0.000 1.001 19 H CB 0.263 30.035 29.762 0.017 0.000 1.195 19 H HN 0.062 nan 8.280 nan 0.000 0.384 20 K N 0.795 121.279 120.400 0.140 0.000 2.442 20 K HA 0.101 4.421 4.320 -0.000 0.000 0.198 20 K C 1.652 178.273 176.600 0.035 0.000 1.044 20 K CA 1.271 57.596 56.287 0.063 0.000 0.948 20 K CB 0.189 32.719 32.500 0.050 0.000 0.762 20 K HN 0.191 nan 8.250 nan 0.000 0.472 21 A N 1.399 124.243 122.820 0.039 0.000 1.887 21 A HA 0.001 4.321 4.320 -0.000 0.000 0.212 21 A C 2.166 179.751 177.584 0.001 0.000 1.198 21 A CA 1.190 53.239 52.037 0.020 0.000 0.628 21 A CB -0.724 18.291 19.000 0.026 0.000 0.847 21 A HN 0.309 nan 8.150 nan 0.000 0.449 22 T N 0.645 115.194 114.554 -0.008 0.000 2.684 22 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 22 T C 1.844 176.515 174.700 -0.050 0.000 1.036 22 T CA 1.633 63.706 62.100 -0.045 0.000 1.148 22 T CB -0.434 68.377 68.868 -0.095 0.000 0.863 22 T HN 0.244 nan 8.240 nan 0.000 0.436 23 L N 0.652 121.847 121.223 -0.047 0.000 2.013 23 L HA -0.054 4.286 4.340 -0.000 0.000 0.212 23 L C 2.264 179.120 176.870 -0.023 0.000 1.073 23 L CA 1.494 56.308 54.840 -0.043 0.000 0.753 23 L CB -0.775 41.269 42.059 -0.025 0.000 0.890 23 L HN 0.155 nan 8.230 nan 0.000 0.432 24 L N -0.313 120.902 121.223 -0.013 0.000 2.012 24 L HA -0.130 4.209 4.340 -0.000 0.000 0.210 24 L C 2.405 179.268 176.870 -0.012 0.000 1.073 24 L CA 2.163 56.997 54.840 -0.010 0.000 0.748 24 L CB -1.383 40.672 42.059 -0.007 0.000 0.891 24 L HN 0.366 nan 8.230 nan 0.000 0.431 25 G N -0.992 107.800 108.800 -0.014 0.000 2.475 25 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 25 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 25 G C 1.536 176.427 174.900 -0.015 0.000 1.125 25 G CA 1.256 46.347 45.100 -0.015 0.000 0.755 25 G HN 0.432 nan 8.290 nan 0.000 0.565 26 L N -0.639 120.572 121.223 -0.019 0.000 2.554 26 L HA 0.360 4.700 4.340 -0.000 0.000 0.225 26 L C 1.766 178.636 176.870 0.001 0.000 1.104 26 L CA 0.601 55.431 54.840 -0.018 0.000 0.866 26 L CB 0.532 42.570 42.059 -0.035 0.000 1.047 26 L HN 0.351 nan 8.230 nan 0.000 0.468 27 G N 0.373 109.178 108.800 0.008 0.000 2.151 27 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.156 27 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.156 27 G C -0.298 174.635 174.900 0.054 0.000 1.017 27 G CA -0.585 44.531 45.100 0.026 0.000 0.686 27 G HN 0.097 nan 8.290 nan 0.000 0.503 28 L N -0.118 121.125 121.223 0.033 0.000 2.325 28 L HA 0.829 5.169 4.340 -0.000 0.000 0.278 28 L C 1.339 178.216 176.870 0.011 0.000 1.023 28 L CA -0.808 54.062 54.840 0.050 0.000 0.811 28 L CB 1.628 43.705 42.059 0.031 0.000 1.249 28 L HN 0.382 nan 8.230 nan 0.000 0.431 29 R N 0.886 121.389 120.500 0.005 0.000 2.371 29 R HA 0.312 4.652 4.340 -0.000 0.000 0.261 29 R C -0.354 175.941 176.300 -0.008 0.000 0.768 29 R CA -0.662 55.428 56.100 -0.016 0.000 0.992 29 R CB 0.501 30.774 30.300 -0.044 0.000 1.687 29 R HN 0.465 nan 8.270 nan 0.000 0.463 30 R N 1.275 121.788 120.500 0.021 0.000 2.564 30 R HA 0.364 4.704 4.340 -0.000 0.000 0.284 30 R C 1.122 177.466 176.300 0.074 0.000 1.031 30 R CA -0.515 55.612 56.100 0.046 0.000 0.904 30 R CB 1.929 32.268 30.300 0.064 0.000 1.199 30 R HN 0.122 nan 8.270 nan 0.000 0.443 31 I N -1.345 119.257 120.570 0.054 0.000 2.614 31 I HA 0.044 4.214 4.170 -0.000 0.000 0.258 31 I C 1.091 177.235 176.117 0.045 0.000 1.189 31 I CA 1.760 63.087 61.300 0.046 0.000 1.462 31 I CB 0.045 38.068 38.000 0.037 0.000 1.092 31 I HN 0.707 nan 8.210 nan 0.000 0.442 32 G N -0.253 108.579 108.800 0.054 0.000 2.850 32 G HA2 0.014 3.974 3.960 -0.000 0.000 0.211 32 G HA3 0.014 3.974 3.960 -0.000 0.000 0.211 32 G C 0.581 175.495 174.900 0.023 0.000 1.124 32 G CA -0.217 44.902 45.100 0.032 0.000 0.769 32 G HN 0.489 nan 8.290 nan 0.000 0.535 33 H N 1.365 120.434 119.070 -0.002 0.000 3.001 33 H HA 0.197 4.753 4.556 -0.000 0.000 0.334 33 H C -0.723 174.601 175.328 -0.006 0.000 1.034 33 H CA 0.862 56.907 56.048 -0.004 0.000 1.420 33 H CB 0.700 30.460 29.762 -0.004 0.000 1.405 33 H HN -0.046 nan 8.280 nan 0.000 0.593 34 T N 5.262 119.392 114.554 -0.707 0.000 2.856 34 T HA 0.422 4.771 4.350 -0.000 0.000 0.283 34 T C -0.706 173.717 174.700 -0.462 0.000 1.008 34 T CA -0.626 61.247 62.100 -0.379 0.000 0.997 34 T CB 1.727 70.446 68.868 -0.249 0.000 0.992 34 T HN 0.460 nan 8.240 nan 0.000 0.454 35 V N 2.191 122.021 119.914 -0.139 0.000 3.114 35 V HA 0.681 4.801 4.120 -0.000 0.000 0.308 35 V C -1.731 174.351 176.094 -0.019 0.000 1.168 35 V CA -0.692 61.603 62.300 -0.008 0.000 1.015 35 V CB 2.391 34.285 31.823 0.119 0.000 1.050 35 V HN 0.950 nan 8.190 nan 0.000 0.433 36 E N 4.398 124.598 120.200 -0.001 0.000 2.256 36 E HA 0.670 5.020 4.350 -0.000 0.000 0.268 36 E C -1.436 175.165 176.600 0.001 0.000 0.877 36 E CA -0.982 55.413 56.400 -0.008 0.000 0.757 36 E CB 2.329 32.021 29.700 -0.013 0.000 1.183 36 E HN 0.468 nan 8.360 nan 0.000 0.418 37 R N 1.422 121.920 120.500 -0.003 0.000 2.808 37 R HA 0.443 4.783 4.340 -0.000 0.000 0.272 37 R C -0.999 175.297 176.300 -0.006 0.000 0.995 37 R CA -1.036 55.062 56.100 -0.003 0.000 0.917 37 R CB 1.755 32.052 30.300 -0.004 0.000 1.217 37 R HN 0.546 nan 8.270 nan 0.000 0.471 38 E N 0.795 120.992 120.200 -0.005 0.000 2.171 38 E HA 0.262 4.612 4.350 -0.000 0.000 0.271 38 E C -1.132 175.463 176.600 -0.007 0.000 0.916 38 E CA -0.539 55.858 56.400 -0.006 0.000 0.774 38 E CB 0.918 30.616 29.700 -0.004 0.000 1.128 38 E HN 0.247 nan 8.360 nan 0.000 0.403 39 D N 2.443 122.838 120.400 -0.007 0.000 2.455 39 D HA 0.228 4.868 4.640 -0.000 0.000 0.241 39 D C -0.337 175.958 176.300 -0.008 0.000 1.138 39 D CA 0.561 54.556 54.000 -0.008 0.000 0.877 39 D CB 0.943 41.738 40.800 -0.009 0.000 1.187 39 D HN 0.479 nan 8.370 nan 0.000 0.451 40 T N -1.681 112.868 114.554 -0.009 0.000 2.889 40 T HA 0.448 4.798 4.350 -0.000 0.000 0.315 40 T C -2.508 172.186 174.700 -0.009 0.000 1.291 40 T CA -1.647 60.448 62.100 -0.008 0.000 1.028 40 T CB 2.014 70.877 68.868 -0.007 0.000 1.235 40 T HN -0.114 nan 8.240 nan 0.000 0.491 41 P HA 0.116 nan 4.420 nan 0.000 0.226 41 P C 1.528 178.821 177.300 -0.010 0.000 1.153 41 P CA 0.914 64.009 63.100 -0.008 0.000 0.777 41 P CB -0.161 31.535 31.700 -0.006 0.000 0.794 42 A N 0.928 123.742 122.820 -0.011 0.000 1.835 42 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 42 A C 2.023 179.596 177.584 -0.017 0.000 1.199 42 A CA 1.789 53.819 52.037 -0.013 0.000 0.615 42 A CB -1.683 17.311 19.000 -0.011 0.000 0.838 42 A HN 0.327 nan 8.150 nan 0.000 0.444 43 I N -4.262 116.298 120.570 -0.018 0.000 3.241 43 I HA -0.022 4.148 4.170 -0.000 0.000 0.280 43 I C 1.685 177.786 176.117 -0.027 0.000 1.320 43 I CA 0.976 62.262 61.300 -0.023 0.000 1.413 43 I CB -0.084 37.904 38.000 -0.019 0.000 1.060 43 I HN 0.003 nan 8.210 nan 0.000 0.500 44 R N 1.238 121.724 120.500 -0.023 0.000 2.290 44 R HA 0.268 4.608 4.340 -0.000 0.000 0.197 44 R C 2.056 178.341 176.300 -0.025 0.000 0.913 44 R CA 0.876 56.962 56.100 -0.023 0.000 1.040 44 R CB 0.012 30.303 30.300 -0.016 0.000 0.992 44 R HN 0.542 nan 8.270 nan 0.000 0.500 45 G N 0.400 109.185 108.800 -0.025 0.000 2.441 45 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.212 45 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.212 45 G C 1.501 176.377 174.900 -0.038 0.000 1.164 45 G CA -0.034 45.051 45.100 -0.025 0.000 0.811 45 G HN 0.090 nan 8.290 nan 0.000 0.535 46 M N 0.165 119.738 119.600 -0.045 0.000 2.067 46 M HA 0.054 4.534 4.480 -0.000 0.000 0.260 46 M C 2.533 178.777 176.300 -0.093 0.000 1.069 46 M CA 1.267 56.528 55.300 -0.066 0.000 1.117 46 M CB -0.447 32.118 32.600 -0.058 0.000 1.334 46 M HN 0.118 nan 8.290 nan 0.000 0.407 47 I N 0.886 121.410 120.570 -0.077 0.000 2.236 47 I HA -0.366 3.804 4.170 -0.000 0.000 0.249 47 I C 1.930 177.995 176.117 -0.087 0.000 1.102 47 I CA 1.182 62.432 61.300 -0.085 0.000 1.365 47 I CB -0.456 37.511 38.000 -0.055 0.000 1.051 47 I HN 0.393 nan 8.210 nan 0.000 0.420 48 N N 0.775 119.438 118.700 -0.062 0.000 2.216 48 N HA -0.061 4.679 4.740 -0.000 0.000 0.183 48 N C 1.874 177.362 175.510 -0.036 0.000 1.017 48 N CA 1.410 54.438 53.050 -0.037 0.000 0.861 48 N CB -0.421 38.056 38.487 -0.017 0.000 0.986 48 N HN 0.328 nan 8.380 nan 0.000 0.428 49 A N 0.529 123.305 122.820 -0.072 0.000 2.019 49 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 49 A C 1.434 178.925 177.584 -0.154 0.000 1.164 49 A CA 1.611 53.596 52.037 -0.088 0.000 0.644 49 A CB -0.242 18.682 19.000 -0.126 0.000 0.805 49 A HN 0.210 nan 8.150 nan 0.000 0.449 50 V N -2.461 117.275 119.914 -0.296 0.000 2.771 50 V HA 0.270 4.390 4.120 -0.000 0.000 0.355 50 V C 1.034 176.742 176.094 -0.644 0.000 1.289 50 V CA 0.415 62.325 62.300 -0.650 0.000 1.231 50 V CB -0.742 30.690 31.823 -0.652 0.000 1.396 50 V HN 0.471 nan 8.190 nan 0.000 0.628 51 S N 1.451 116.985 115.700 -0.277 0.000 2.382 51 S HA -0.209 4.261 4.470 -0.000 0.000 0.228 51 S C 1.598 176.186 174.600 -0.020 0.000 1.027 51 S CA 1.718 59.873 58.200 -0.074 0.000 0.991 51 S CB -1.031 62.207 63.200 0.064 0.000 0.823 51 S HN 1.050 nan 8.310 nan 0.000 0.469 52 F N 0.448 120.396 119.950 -0.004 0.000 2.641 52 F HA 0.407 4.934 4.527 -0.000 0.000 0.298 52 F C 1.687 177.492 175.800 0.009 0.000 1.146 52 F CA 0.034 58.038 58.000 0.007 0.000 1.464 52 F CB -0.748 38.262 39.000 0.017 0.000 1.101 52 F HN 0.110 nan 8.300 nan 0.000 0.585 53 M N 1.438 120.811 119.600 -0.378 0.000 2.484 53 M HA 0.319 4.799 4.480 -0.000 0.000 0.307 53 M C -0.512 175.696 176.300 -0.154 0.000 1.149 53 M CA -0.293 54.861 55.300 -0.243 0.000 0.972 53 M CB 0.765 33.166 32.600 -0.331 0.000 1.400 53 M HN 0.112 nan 8.290 nan 0.000 0.508 54 V N -3.477 116.370 119.914 -0.112 0.000 3.165 54 V HA 0.703 4.823 4.120 -0.000 0.000 0.309 54 V C -1.385 174.687 176.094 -0.036 0.000 1.267 54 V CA -1.074 61.182 62.300 -0.072 0.000 1.067 54 V CB 2.427 34.199 31.823 -0.086 0.000 1.082 54 V HN -0.032 nan 8.190 nan 0.000 0.451 55 K N 1.793 122.177 120.400 -0.028 0.000 2.578 55 K HA 0.542 4.862 4.320 -0.000 0.000 0.250 55 K C -0.844 175.746 176.600 -0.017 0.000 0.955 55 K CA -0.312 55.966 56.287 -0.015 0.000 0.825 55 K CB 1.962 34.455 32.500 -0.011 0.000 1.151 55 K HN 1.194 nan 8.250 nan 0.000 0.432 56 V N -0.083 119.824 119.914 -0.012 0.000 2.530 56 V HA 0.409 4.529 4.120 -0.000 0.000 0.282 56 V C 0.038 176.127 176.094 -0.009 0.000 1.048 56 V CA -0.150 62.143 62.300 -0.012 0.000 0.997 56 V CB 0.966 32.784 31.823 -0.009 0.000 0.987 56 V HN 0.548 nan 8.190 nan 0.000 0.477 57 E N 4.163 124.357 120.200 -0.011 0.000 2.149 57 E HA 0.511 4.861 4.350 -0.000 0.000 0.255 57 E C -0.728 175.867 176.600 -0.008 0.000 0.888 57 E CA -0.400 55.995 56.400 -0.009 0.000 0.742 57 E CB 1.765 31.459 29.700 -0.011 0.000 1.164 57 E HN 0.825 nan 8.360 nan 0.000 0.422 58 E N 0.000 120.197 120.200 -0.006 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 58 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440