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 3gv6_1_A DATA FIRST_RESID 8 DATA SEQUENCE ERVFAAESII KRRIRKGRIE YLVKWKGWAI KYSTWEPEEN ILDSRLIAAF DATA SEQUENCE EQKERE 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.591 176.600 -0.015 0.000 1.382 8 E CA 0.000 56.401 56.400 0.002 0.000 0.976 8 E CB 0.000 29.711 29.700 0.018 0.000 0.812 9 R N 0.434 120.929 120.500 -0.008 0.000 2.594 9 R HA 0.607 4.977 4.340 0.050 0.000 0.265 9 R C -1.692 174.544 176.300 -0.108 0.000 1.070 9 R CA -0.500 55.539 56.100 -0.102 0.000 0.909 9 R CB 1.973 32.175 30.300 -0.162 0.000 1.243 9 R HN 0.577 nan 8.270 nan 0.000 0.455 10 V N 4.851 124.644 119.914 -0.202 0.000 2.498 10 V HA 0.477 4.628 4.120 0.050 0.000 0.279 10 V C -0.492 175.439 176.094 -0.272 0.000 1.048 10 V CA 0.141 62.389 62.300 -0.087 0.000 0.967 10 V CB 0.724 32.524 31.823 -0.039 0.000 0.988 10 V HN 0.530 nan 8.190 nan 0.000 0.473 11 F N 1.578 121.526 119.950 -0.004 0.000 2.593 11 F HA 0.727 5.275 4.527 0.036 0.000 0.320 11 F C 0.575 176.523 175.800 0.247 0.000 1.060 11 F CA -1.001 57.027 58.000 0.046 0.000 0.940 11 F CB 1.516 40.409 39.000 -0.177 0.000 1.268 11 F HN 0.525 nan 8.300 nan 0.000 0.475 12 A N 1.460 124.538 122.820 0.429 0.000 2.524 12 A HA 0.527 4.877 4.320 0.050 0.000 0.250 12 A C -0.162 177.684 177.584 0.436 0.000 1.078 12 A CA 0.120 52.363 52.037 0.343 0.000 0.761 12 A CB -0.602 18.553 19.000 0.260 0.000 1.012 12 A HN 0.869 nan 8.150 nan 0.000 0.500 13 A N 1.756 124.732 122.820 0.259 0.000 2.312 13 A HA 0.558 4.908 4.320 0.050 0.000 0.326 13 A C 0.832 178.427 177.584 0.019 0.000 1.172 13 A CA -0.049 52.027 52.037 0.065 0.000 0.821 13 A CB 0.741 19.640 19.000 -0.169 0.000 1.166 13 A HN 0.982 nan 8.150 nan 0.000 0.493 14 E N 0.908 121.089 120.200 -0.032 0.000 2.075 14 E HA 0.086 4.466 4.350 0.050 0.000 0.190 14 E C 0.393 176.952 176.600 -0.068 0.000 0.969 14 E CA 1.194 57.581 56.400 -0.020 0.000 0.815 14 E CB 0.167 29.868 29.700 0.002 0.000 0.776 14 E HN 0.839 nan 8.360 nan 0.000 0.457 15 S N -1.043 114.573 115.700 -0.139 0.000 2.615 15 S HA 0.408 4.908 4.470 0.050 0.000 0.268 15 S C -0.895 173.568 174.600 -0.228 0.000 1.146 15 S CA -0.983 57.137 58.200 -0.133 0.000 0.818 15 S CB 0.783 63.941 63.200 -0.071 0.000 1.111 15 S HN 0.131 nan 8.310 nan 0.000 0.465 16 I N 1.697 122.149 120.570 -0.198 0.000 2.359 16 I HA 0.423 4.623 4.170 0.050 0.000 0.294 16 I C 0.785 176.785 176.117 -0.195 0.000 0.987 16 I CA -0.859 60.262 61.300 -0.298 0.000 1.225 16 I CB 1.498 39.266 38.000 -0.388 0.000 1.366 16 I HN 0.823 nan 8.210 nan 0.000 0.466 17 I N 1.259 121.664 120.570 -0.275 0.000 4.288 17 I HA 0.336 4.537 4.170 0.050 0.000 0.331 17 I C 0.277 176.350 176.117 -0.072 0.000 1.322 17 I CA -0.035 61.209 61.300 -0.093 0.000 1.149 17 I CB 0.529 38.462 38.000 -0.110 0.000 1.112 17 I HN 0.339 nan 8.210 nan 0.000 0.403 18 K N 1.030 121.197 120.400 -0.388 0.000 2.579 18 K HA 0.613 4.963 4.320 0.050 0.000 0.284 18 K C -1.728 174.665 176.600 -0.345 0.000 0.990 18 K CA -0.746 55.418 56.287 -0.206 0.000 0.880 18 K CB 2.992 35.460 32.500 -0.053 0.000 1.488 18 K HN 0.419 nan 8.250 nan 0.000 0.425 19 R N 1.057 121.591 120.500 0.057 0.000 2.673 19 R HA 0.652 5.022 4.340 0.050 0.000 0.281 19 R C -1.046 175.367 176.300 0.188 0.000 0.991 19 R CA -0.633 55.500 56.100 0.054 0.000 0.896 19 R CB 1.580 31.910 30.300 0.050 0.000 1.201 19 R HN 0.856 nan 8.270 nan 0.000 0.457 20 R N 3.343 123.858 120.500 0.025 0.000 2.764 20 R HA 0.469 4.839 4.340 0.050 0.000 0.270 20 R C -1.333 174.855 176.300 -0.186 0.000 1.014 20 R CA -0.865 55.145 56.100 -0.150 0.000 0.904 20 R CB 1.198 31.212 30.300 -0.477 0.000 1.236 20 R HN 0.412 nan 8.270 nan 0.000 0.466 21 I N 1.450 121.924 120.570 -0.160 0.000 2.354 21 I HA 0.469 4.670 4.170 0.050 0.000 0.292 21 I C -0.152 175.870 176.117 -0.160 0.000 0.989 21 I CA -0.730 60.487 61.300 -0.138 0.000 1.188 21 I CB 1.586 39.534 38.000 -0.087 0.000 1.342 21 I HN 0.516 nan 8.210 nan 0.000 0.457 22 R N 6.280 126.690 120.500 -0.150 0.000 2.533 22 R HA 0.286 4.656 4.340 0.050 0.000 0.288 22 R C -0.659 175.585 176.300 -0.095 0.000 1.039 22 R CA -0.647 55.365 56.100 -0.146 0.000 0.909 22 R CB 1.105 31.282 30.300 -0.205 0.000 1.195 22 R HN 0.457 nan 8.270 nan 0.000 0.438 23 K N 2.468 122.822 120.400 -0.077 0.000 3.156 23 K HA -0.219 4.131 4.320 0.050 0.000 0.266 23 K C 0.389 176.965 176.600 -0.040 0.000 0.966 23 K CA 1.219 57.474 56.287 -0.052 0.000 0.719 23 K CB -1.453 31.019 32.500 -0.046 0.000 1.333 23 K HN 1.185 nan 8.250 nan 0.000 0.468 24 G N 0.079 108.854 108.800 -0.041 0.000 2.162 24 G HA2 -0.381 3.610 3.960 0.050 0.000 0.260 24 G HA3 -0.381 3.610 3.960 0.050 0.000 0.260 24 G C 0.047 174.931 174.900 -0.027 0.000 0.976 24 G CA 0.966 46.049 45.100 -0.030 0.000 0.655 24 G HN 0.707 nan 8.290 nan 0.000 0.533 25 R N -0.936 119.541 120.500 -0.038 0.000 2.837 25 R HA 0.805 5.176 4.340 0.050 0.000 0.271 25 R C -0.335 175.926 176.300 -0.066 0.000 0.993 25 R CA -1.356 54.723 56.100 -0.034 0.000 0.931 25 R CB 1.417 31.709 30.300 -0.014 0.000 1.206 25 R HN 0.117 nan 8.270 nan 0.000 0.474 26 I N 1.678 122.206 120.570 -0.071 0.000 2.395 26 I HA 0.197 4.397 4.170 0.050 0.000 0.289 26 I C 0.036 176.035 176.117 -0.198 0.000 1.023 26 I CA -0.120 61.083 61.300 -0.161 0.000 1.350 26 I CB 1.259 39.163 38.000 -0.160 0.000 1.409 26 I HN 0.583 nan 8.210 nan 0.000 0.507 27 E N 5.109 125.154 120.200 -0.259 0.000 2.312 27 E HA 0.507 4.887 4.350 0.050 0.000 0.267 27 E C -1.723 174.749 176.600 -0.214 0.000 0.894 27 E CA -0.797 55.537 56.400 -0.109 0.000 0.773 27 E CB 2.518 32.277 29.700 0.097 0.000 1.241 27 E HN 0.323 nan 8.360 nan 0.000 0.432 28 Y N 0.759 121.153 120.300 0.156 0.000 2.409 28 Y HA 0.304 4.878 4.550 0.040 0.000 0.343 28 Y C -0.507 175.179 175.900 -0.357 0.000 0.973 28 Y CA -1.029 56.999 58.100 -0.120 0.000 1.064 28 Y CB 1.268 39.589 38.460 -0.233 0.000 1.207 28 Y HN 0.345 nan 8.280 nan 0.000 0.452 29 L N 4.663 125.453 121.223 -0.722 0.000 2.325 29 L HA 0.433 4.803 4.340 0.050 0.000 0.284 29 L C -0.879 175.599 176.870 -0.653 0.000 1.089 29 L CA -0.265 53.916 54.840 -1.097 0.000 0.836 29 L CB 0.050 41.170 42.059 -1.565 0.000 1.184 29 L HN 0.433 nan 8.230 nan 0.000 0.444 30 V N 5.267 124.820 119.914 -0.601 0.000 2.385 30 V HA 0.272 4.422 4.120 0.050 0.000 0.269 30 V C 0.268 175.827 176.094 -0.892 0.000 1.043 30 V CA -0.840 60.985 62.300 -0.792 0.000 0.906 30 V CB 0.930 32.052 31.823 -1.167 0.000 0.995 30 V HN 0.666 nan 8.190 nan 0.000 0.467 31 K N 5.849 125.873 120.400 -0.627 0.000 2.292 31 K HA 0.180 4.531 4.320 0.050 0.000 0.290 31 K C -0.889 175.471 176.600 -0.399 0.000 1.083 31 K CA -0.198 55.848 56.287 -0.401 0.000 0.918 31 K CB -0.040 32.340 32.500 -0.200 0.000 1.089 31 K HN 0.527 nan 8.250 nan 0.000 0.473 32 W N 4.274 125.571 121.300 -0.006 0.000 2.238 32 W HA 0.220 4.894 4.660 0.024 0.000 0.321 32 W C 0.620 177.245 176.519 0.178 0.000 1.293 32 W CA -0.653 56.715 57.345 0.039 0.000 1.204 32 W CB 0.541 29.921 29.460 -0.134 0.000 1.167 32 W HN 0.385 nan 8.180 nan 0.000 0.553 33 K N 2.275 122.935 120.400 0.433 0.000 2.412 33 K HA 0.251 4.601 4.320 0.050 0.000 0.284 33 K C 1.118 177.935 176.600 0.361 0.000 1.046 33 K CA 1.025 57.498 56.287 0.311 0.000 0.999 33 K CB -0.023 32.626 32.500 0.247 0.000 0.941 33 K HN 0.836 nan 8.250 nan 0.000 0.474 34 G N 3.625 112.548 108.800 0.205 0.000 2.162 34 G HA2 -0.240 3.751 3.960 0.050 0.000 0.260 34 G HA3 -0.240 3.751 3.960 0.050 0.000 0.260 34 G C -0.856 173.990 174.900 -0.090 0.000 0.976 34 G CA 0.246 45.370 45.100 0.041 0.000 0.655 34 G HN 0.633 nan 8.290 nan 0.000 0.533 35 W N 0.524 121.896 121.300 0.120 0.000 2.632 35 W HA 0.790 5.492 4.660 0.070 0.000 0.328 35 W C 0.496 177.114 176.519 0.164 0.000 1.044 35 W CA -0.559 56.874 57.345 0.147 0.000 1.225 35 W CB 1.320 30.867 29.460 0.145 0.000 1.396 35 W HN 0.498 nan 8.180 nan 0.000 0.499 36 A N 1.826 124.874 122.820 0.380 0.000 2.492 36 A HA 0.204 4.554 4.320 0.050 0.000 0.236 36 A C 1.365 179.038 177.584 0.148 0.000 1.078 36 A CA 0.196 52.349 52.037 0.193 0.000 0.773 36 A CB 0.170 19.231 19.000 0.101 0.000 1.023 36 A HN 0.944 nan 8.150 nan 0.000 0.504 37 I N 0.317 120.912 120.570 0.042 0.000 2.335 37 I HA -0.254 3.946 4.170 0.050 0.000 0.251 37 I C 2.107 178.195 176.117 -0.049 0.000 1.129 37 I CA 2.020 63.320 61.300 -0.001 0.000 1.402 37 I CB -2.364 35.618 38.000 -0.029 0.000 1.069 37 I HN 0.946 nan 8.210 nan 0.000 0.424 38 K N 0.106 120.413 120.400 -0.156 0.000 2.283 38 K HA -0.154 4.197 4.320 0.050 0.000 0.202 38 K C 1.673 178.115 176.600 -0.263 0.000 1.048 38 K CA 1.695 57.821 56.287 -0.269 0.000 0.948 38 K CB -0.569 31.677 32.500 -0.423 0.000 0.742 38 K HN 0.514 nan 8.250 nan 0.000 0.458 39 Y N 2.505 122.862 120.300 0.094 0.000 2.461 39 Y HA 0.131 4.709 4.550 0.047 0.000 0.277 39 Y C 0.577 176.548 175.900 0.120 0.000 1.182 39 Y CA -0.904 57.251 58.100 0.091 0.000 1.276 39 Y CB -0.342 38.205 38.460 0.144 0.000 1.087 39 Y HN 0.094 nan 8.280 nan 0.000 0.519 40 S N 0.642 116.453 115.700 0.186 0.000 2.558 40 S HA 0.273 4.774 4.470 0.050 0.000 0.288 40 S C 0.389 175.024 174.600 0.059 0.000 1.318 40 S CA -0.153 58.085 58.200 0.063 0.000 1.056 40 S CB 0.755 63.866 63.200 -0.148 0.000 0.853 40 S HN 0.346 nan 8.310 nan 0.000 0.505 41 T N -0.215 114.394 114.554 0.091 0.000 2.893 41 T HA 0.535 4.915 4.350 0.050 0.000 0.291 41 T C -0.996 173.673 174.700 -0.051 0.000 1.028 41 T CA -0.940 61.228 62.100 0.112 0.000 0.995 41 T CB 0.443 69.487 68.868 0.294 0.000 1.051 41 T HN 0.742 nan 8.240 nan 0.000 0.470 42 W N 1.851 123.187 121.300 0.061 0.000 2.356 42 W HA 0.490 5.165 4.660 0.024 0.000 0.311 42 W C 0.454 177.004 176.519 0.052 0.000 1.328 42 W CA -0.192 57.165 57.345 0.020 0.000 1.251 42 W CB 0.651 30.106 29.460 -0.008 0.000 1.280 42 W HN 0.513 nan 8.180 nan 0.000 0.524 43 E N 5.022 125.376 120.200 0.257 0.000 2.266 43 E HA 0.348 4.728 4.350 0.050 0.000 0.268 43 E C -2.370 174.348 176.600 0.196 0.000 0.879 43 E CA -2.319 54.208 56.400 0.212 0.000 0.762 43 E CB 1.583 31.401 29.700 0.197 0.000 1.199 43 E HN 0.048 nan 8.360 nan 0.000 0.422 44 P HA 0.009 nan 4.420 nan 0.000 0.272 44 P C 0.656 178.058 177.300 0.170 0.000 1.223 44 P CA 0.068 63.242 63.100 0.123 0.000 0.784 44 P CB 0.856 32.609 31.700 0.088 0.000 0.923 45 E N 2.209 122.523 120.200 0.190 0.000 2.171 45 E HA -0.260 4.120 4.350 0.050 0.000 0.197 45 E C 1.230 177.915 176.600 0.142 0.000 0.997 45 E CA 1.241 57.792 56.400 0.252 0.000 0.810 45 E CB -0.521 29.349 29.700 0.282 0.000 0.738 45 E HN 0.543 nan 8.360 nan 0.000 0.467 46 E N 1.318 121.582 120.200 0.106 0.000 2.338 46 E HA -0.172 4.208 4.350 0.050 0.000 0.197 46 E C 0.973 177.621 176.600 0.080 0.000 1.007 46 E CA 0.855 57.302 56.400 0.078 0.000 0.849 46 E CB -0.305 29.432 29.700 0.062 0.000 0.774 46 E HN 0.242 nan 8.360 nan 0.000 0.506 47 N N 0.626 119.388 118.700 0.103 0.000 2.467 47 N HA 0.055 4.825 4.740 0.050 0.000 0.184 47 N C 0.020 175.594 175.510 0.107 0.000 1.106 47 N CA 0.290 53.410 53.050 0.116 0.000 0.892 47 N CB 0.214 38.791 38.487 0.150 0.000 0.969 47 N HN 0.190 nan 8.380 nan 0.000 0.454 48 I N 2.000 122.612 120.570 0.071 0.000 2.281 48 I HA 0.078 4.278 4.170 0.050 0.000 0.293 48 I C 1.340 177.464 176.117 0.011 0.000 1.085 48 I CA -0.035 61.271 61.300 0.010 0.000 1.257 48 I CB 0.149 38.101 38.000 -0.080 0.000 1.430 48 I HN -0.006 nan 8.210 nan 0.000 0.489 49 L N 3.139 124.379 121.223 0.029 0.000 2.270 49 L HA 0.062 4.432 4.340 0.050 0.000 0.210 49 L C 0.625 177.501 176.870 0.011 0.000 1.104 49 L CA 0.790 55.648 54.840 0.030 0.000 0.804 49 L CB -0.117 41.971 42.059 0.048 0.000 0.937 49 L HN 0.500 nan 8.230 nan 0.000 0.450 50 D N 0.149 120.546 120.400 -0.005 0.000 2.427 50 D HA 0.297 4.967 4.640 0.050 0.000 0.226 50 D C 1.015 177.289 176.300 -0.044 0.000 1.076 50 D CA 0.233 54.223 54.000 -0.016 0.000 0.849 50 D CB 1.856 42.650 40.800 -0.010 0.000 1.052 50 D HN 0.068 nan 8.370 nan 0.000 0.515 51 S N 4.143 119.822 115.700 -0.036 0.000 2.442 51 S HA -0.182 4.319 4.470 0.050 0.000 0.236 51 S C 1.823 176.389 174.600 -0.056 0.000 1.007 51 S CA 0.797 58.967 58.200 -0.049 0.000 0.965 51 S CB -0.187 62.998 63.200 -0.024 0.000 0.773 51 S HN 0.498 nan 8.310 nan 0.000 0.504 52 R N 0.355 120.830 120.500 -0.041 0.000 2.120 52 R HA -0.012 4.358 4.340 0.050 0.000 0.234 52 R C 1.878 178.147 176.300 -0.052 0.000 1.123 52 R CA 1.044 57.123 56.100 -0.035 0.000 0.975 52 R CB -0.488 29.798 30.300 -0.022 0.000 0.866 52 R HN 0.564 nan 8.270 nan 0.000 0.446 53 L N 0.338 121.513 121.223 -0.080 0.000 2.042 53 L HA -0.245 4.125 4.340 0.050 0.000 0.210 53 L C 2.405 179.188 176.870 -0.145 0.000 1.076 53 L CA 1.472 56.242 54.840 -0.116 0.000 0.749 53 L CB -0.351 41.611 42.059 -0.161 0.000 0.893 53 L HN 0.241 nan 8.230 nan 0.000 0.432 54 I N -0.558 119.883 120.570 -0.215 0.000 2.193 54 I HA -0.234 3.966 4.170 0.050 0.000 0.240 54 I C 2.818 178.921 176.117 -0.024 0.000 1.084 54 I CA 1.071 62.213 61.300 -0.263 0.000 1.365 54 I CB -0.519 37.244 38.000 -0.395 0.000 1.064 54 I HN 0.165 nan 8.210 nan 0.000 0.410 55 A N 0.931 123.735 122.820 -0.027 0.000 1.917 55 A HA -0.270 4.081 4.320 0.050 0.000 0.219 55 A C 2.526 180.116 177.584 0.010 0.000 1.182 55 A CA 2.274 54.313 52.037 0.002 0.000 0.633 55 A CB -1.001 17.994 19.000 -0.009 0.000 0.819 55 A HN 0.464 nan 8.150 nan 0.000 0.448 56 A N -1.189 121.636 122.820 0.009 0.000 1.877 56 A HA -0.048 4.302 4.320 0.050 0.000 0.216 56 A C 2.075 179.680 177.584 0.035 0.000 1.186 56 A CA 1.694 53.738 52.037 0.013 0.000 0.620 56 A CB -0.765 18.240 19.000 0.008 0.000 0.822 56 A HN 0.809 nan 8.150 nan 0.000 0.443 57 F N 0.991 120.902 119.950 -0.065 0.000 2.095 57 F HA -0.171 4.393 4.527 0.061 0.000 0.298 57 F C 2.146 177.942 175.800 -0.006 0.000 1.104 57 F CA 2.283 60.259 58.000 -0.040 0.000 1.232 57 F CB -0.364 38.607 39.000 -0.048 0.000 0.987 57 F HN 0.372 nan 8.300 nan 0.000 0.475 58 E N -0.288 119.874 120.200 -0.063 0.000 2.047 58 E HA -0.281 4.099 4.350 0.050 0.000 0.191 58 E C 2.265 178.764 176.600 -0.169 0.000 0.987 58 E CA 1.405 57.725 56.400 -0.134 0.000 0.799 58 E CB -0.382 29.346 29.700 0.048 0.000 0.752 58 E HN 0.566 nan 8.360 nan 0.000 0.449 59 Q N 0.598 120.341 119.800 -0.096 0.000 2.084 59 Q HA -0.207 4.164 4.340 0.050 0.000 0.202 59 Q C 2.386 178.320 176.000 -0.110 0.000 0.978 59 Q CA 2.132 57.887 55.803 -0.081 0.000 0.844 59 Q CB -0.040 28.671 28.738 -0.045 0.000 0.898 59 Q HN 0.147 nan 8.270 nan 0.000 0.426 60 K N 0.829 121.148 120.400 -0.135 0.000 2.147 60 K HA -0.162 4.189 4.320 0.050 0.000 0.205 60 K C 1.605 178.089 176.600 -0.194 0.000 1.049 60 K CA 1.493 57.697 56.287 -0.138 0.000 0.936 60 K CB -0.583 31.852 32.500 -0.108 0.000 0.722 60 K HN 0.320 nan 8.250 nan 0.000 0.446 61 E N 0.101 120.102 120.200 -0.331 0.000 2.110 61 E HA -0.123 4.257 4.350 0.050 0.000 0.193 61 E C 2.175 178.673 176.600 -0.171 0.000 0.988 61 E CA 1.007 57.214 56.400 -0.321 0.000 0.804 61 E CB -0.015 29.380 29.700 -0.507 0.000 0.745 61 E HN 0.565 nan 8.360 nan 0.000 0.458 62 R N 0.521 120.938 120.500 -0.139 0.000 2.275 62 R HA 0.052 4.422 4.340 0.050 0.000 0.199 62 R C 0.937 177.198 176.300 -0.063 0.000 0.989 62 R CA 0.280 56.330 56.100 -0.082 0.000 1.016 62 R CB 0.284 30.545 30.300 -0.064 0.000 0.918 62 R HN 0.198 nan 8.270 nan 0.000 0.473 63 E N 0.000 120.158 120.200 -0.071 0.000 0.000 63 E HA 0.000 4.380 4.350 0.050 0.000 0.000 63 E CA 0.000 56.370 56.400 -0.051 0.000 0.000 63 E CB 0.000 29.671 29.700 -0.048 0.000 0.000 63 E HN 0.000 nan 8.360 nan 0.000 0.000