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 3igm_1_A DATA FIRST_RESID 62 DATA SEQUENCE MSSGYPGVSW NKRMCAWLAF FYDGASRRSR TFHPKHFNMD KEKARLAAVE DATA SEQUENCE FMKTVE 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 62 M HA 0.000 nan 4.480 nan 0.000 0.227 62 M C 0.000 176.380 176.300 0.134 0.000 1.140 62 M CA 0.000 55.354 55.300 0.090 0.000 0.988 62 M CB 0.000 32.658 32.600 0.097 0.000 1.302 63 S N 0.358 116.185 115.700 0.212 0.000 2.428 63 S HA 0.026 4.491 4.470 -0.009 0.000 0.230 63 S C 1.033 175.861 174.600 0.380 0.000 1.014 63 S CA 0.902 59.269 58.200 0.280 0.000 0.957 63 S CB -0.642 62.758 63.200 0.334 0.000 0.784 63 S HN 0.977 nan 8.310 nan 0.000 0.499 64 S N 0.896 116.812 115.700 0.359 0.000 2.652 64 S HA 0.600 5.064 4.470 -0.009 0.000 0.267 64 S C 1.161 175.789 174.600 0.047 0.000 1.201 64 S CA -0.247 57.981 58.200 0.048 0.000 0.996 64 S CB 0.516 63.591 63.200 -0.208 0.000 1.054 64 S HN 0.343 nan 8.310 nan 0.000 0.561 65 G N -1.054 107.739 108.800 -0.012 0.000 3.124 65 G HA2 0.236 4.191 3.960 -0.009 0.000 0.212 65 G HA3 0.236 4.191 3.960 -0.009 0.000 0.212 65 G C -0.495 174.480 174.900 0.125 0.000 1.181 65 G CA 0.020 45.146 45.100 0.043 0.000 0.803 65 G HN 0.638 nan 8.290 nan 0.000 0.529 66 Y N -0.160 120.110 120.300 -0.049 0.000 2.470 66 Y HA 0.437 4.974 4.550 -0.021 0.000 0.341 66 Y C -2.505 173.399 175.900 0.007 0.000 1.021 66 Y CA -2.462 55.615 58.100 -0.038 0.000 1.025 66 Y CB 2.795 41.205 38.460 -0.085 0.000 1.266 66 Y HN -0.093 nan 8.280 nan 0.000 0.448 67 P HA 0.183 nan 4.420 nan 0.000 0.264 67 P C 0.400 177.637 177.300 -0.105 0.000 1.193 67 P CA 2.059 64.969 63.100 -0.316 0.000 0.763 67 P CB 0.743 32.197 31.700 -0.410 0.000 0.810 68 G N 1.602 110.435 108.800 0.055 0.000 2.268 68 G HA2 -0.212 3.743 3.960 -0.009 0.000 0.240 68 G HA3 -0.212 3.743 3.960 -0.009 0.000 0.240 68 G C -0.032 175.041 174.900 0.288 0.000 1.010 68 G CA -0.103 45.109 45.100 0.186 0.000 0.618 68 G HN 0.524 nan 8.290 nan 0.000 0.516 69 V N 2.464 122.535 119.914 0.262 0.000 2.364 69 V HA 0.683 4.798 4.120 -0.009 0.000 0.272 69 V C 0.429 176.747 176.094 0.373 0.000 1.036 69 V CA 0.175 62.661 62.300 0.309 0.000 0.880 69 V CB 1.237 33.164 31.823 0.173 0.000 0.991 69 V HN 1.093 nan 8.190 nan 0.000 0.460 70 S N 4.075 120.067 115.700 0.487 0.000 2.548 70 S HA 0.522 4.986 4.470 -0.009 0.000 0.286 70 S C -0.931 174.013 174.600 0.573 0.000 1.098 70 S CA -0.801 57.697 58.200 0.497 0.000 0.930 70 S CB 1.748 65.110 63.200 0.269 0.000 1.070 70 S HN 0.784 nan 8.310 nan 0.000 0.480 71 W N 4.033 125.456 121.300 0.205 0.000 2.368 71 W HA 0.212 4.867 4.660 -0.008 0.000 0.316 71 W C -0.404 176.040 176.519 -0.125 0.000 1.375 71 W CA -0.165 57.036 57.345 -0.240 0.000 1.261 71 W CB 0.509 29.670 29.460 -0.499 0.000 1.298 71 W HN 0.776 nan 8.180 nan 0.000 0.539 72 N N 5.672 123.999 118.700 -0.621 0.000 2.439 72 N HA 0.036 4.771 4.740 -0.009 0.000 0.249 72 N C 0.774 175.776 175.510 -0.847 0.000 1.003 72 N CA 0.171 52.908 53.050 -0.522 0.000 0.942 72 N CB 1.076 39.358 38.487 -0.341 0.000 1.115 72 N HN 0.494 nan 8.380 nan 0.000 0.505 73 K N 2.633 122.734 120.400 -0.498 0.000 2.002 73 K HA -0.108 4.206 4.320 -0.009 0.000 0.209 73 K C 1.828 178.264 176.600 -0.273 0.000 1.048 73 K CA 1.011 57.100 56.287 -0.331 0.000 0.930 73 K CB 0.107 32.575 32.500 -0.053 0.000 0.714 73 K HN 0.480 nan 8.250 nan 0.000 0.438 74 R N 0.858 121.236 120.500 -0.203 0.000 2.091 74 R HA -0.110 4.224 4.340 -0.009 0.000 0.238 74 R C 2.147 178.332 176.300 -0.192 0.000 1.136 74 R CA 1.666 57.680 56.100 -0.143 0.000 0.959 74 R CB -0.105 30.136 30.300 -0.099 0.000 0.856 74 R HN 0.209 nan 8.270 nan 0.000 0.437 75 M N -0.778 118.644 119.600 -0.296 0.000 2.394 75 M HA -0.075 4.399 4.480 -0.009 0.000 0.264 75 M C 1.237 177.246 176.300 -0.485 0.000 1.073 75 M CA 0.550 55.656 55.300 -0.323 0.000 1.111 75 M CB -0.034 32.339 32.600 -0.378 0.000 1.401 75 M HN 0.349 nan 8.290 nan 0.000 0.448 76 C N 2.391 121.262 119.300 -0.715 0.000 4.056 76 C HA -0.059 4.396 4.460 -0.009 0.000 0.302 76 C C 0.394 174.621 174.990 -1.272 0.000 1.356 76 C CA 0.199 58.662 59.018 -0.925 0.000 2.074 76 C CB -2.296 25.105 27.740 -0.565 0.000 1.328 76 C HN 0.628 nan 8.230 nan 0.000 0.684 77 A N 0.556 122.353 122.820 -1.705 0.000 2.574 77 A HA 0.702 5.017 4.320 -0.009 0.000 0.297 77 A C -0.863 176.228 177.584 -0.822 0.000 1.062 77 A CA -0.485 50.873 52.037 -1.133 0.000 0.686 77 A CB 0.641 18.941 19.000 -1.167 0.000 1.285 77 A HN 0.774 nan 8.150 nan 0.000 0.403 78 W N 1.726 123.006 121.300 -0.034 0.000 2.266 78 W HA 0.527 5.190 4.660 0.005 0.000 0.317 78 W C -0.111 176.496 176.519 0.146 0.000 1.310 78 W CA -0.233 57.224 57.345 0.187 0.000 1.207 78 W CB 0.796 30.422 29.460 0.277 0.000 1.199 78 W HN 0.319 nan 8.180 nan 0.000 0.544 79 L N 3.702 125.170 121.223 0.407 0.000 2.322 79 L HA 0.566 4.901 4.340 -0.009 0.000 0.281 79 L C 0.055 177.161 176.870 0.392 0.000 1.014 79 L CA -0.928 54.090 54.840 0.296 0.000 0.815 79 L CB 1.111 43.303 42.059 0.221 0.000 1.247 79 L HN 0.552 nan 8.230 nan 0.000 0.421 80 A N 4.603 127.613 122.820 0.317 0.000 2.253 80 A HA 0.618 4.932 4.320 -0.009 0.000 0.316 80 A C -0.832 176.913 177.584 0.269 0.000 1.327 80 A CA -0.333 51.909 52.037 0.341 0.000 0.917 80 A CB -0.082 19.122 19.000 0.339 0.000 1.162 80 A HN 0.502 nan 8.150 nan 0.000 0.535 81 F N 2.945 123.037 119.950 0.236 0.000 2.411 81 F HA 0.592 5.112 4.527 -0.012 0.000 0.350 81 F C 0.206 176.107 175.800 0.169 0.000 1.114 81 F CA 0.086 58.151 58.000 0.108 0.000 1.135 81 F CB 1.000 39.996 39.000 -0.006 0.000 1.120 81 F HN 0.645 nan 8.300 nan 0.000 0.495 82 F N 0.848 120.784 119.950 -0.023 0.000 2.726 82 F HA 0.712 5.234 4.527 -0.008 0.000 0.324 82 F C -2.123 173.529 175.800 -0.248 0.000 1.140 82 F CA -1.872 56.109 58.000 -0.032 0.000 0.964 82 F CB 1.283 40.312 39.000 0.048 0.000 1.399 82 F HN 0.166 nan 8.300 nan 0.000 0.491 83 Y N 0.340 120.781 120.300 0.236 0.000 2.328 83 Y HA 0.335 4.878 4.550 -0.011 0.000 0.336 83 Y C -0.726 175.281 175.900 0.179 0.000 0.960 83 Y CA -0.788 57.373 58.100 0.101 0.000 1.134 83 Y CB 1.403 39.916 38.460 0.090 0.000 1.166 83 Y HN 0.575 nan 8.280 nan 0.000 0.464 84 D N 3.239 123.755 120.400 0.194 0.000 2.518 84 D HA 0.363 4.998 4.640 -0.009 0.000 0.230 84 D C 0.927 177.315 176.300 0.146 0.000 1.138 84 D CA 0.915 55.028 54.000 0.188 0.000 0.964 84 D CB 0.036 40.913 40.800 0.129 0.000 1.011 84 D HN 0.849 nan 8.370 nan 0.000 0.517 85 G N 3.108 112.003 108.800 0.159 0.000 2.620 85 G HA2 -0.406 3.549 3.960 -0.009 0.000 0.315 85 G HA3 -0.406 3.549 3.960 -0.009 0.000 0.315 85 G C 1.258 176.236 174.900 0.130 0.000 1.179 85 G CA 1.042 46.211 45.100 0.115 0.000 0.971 85 G HN 0.875 nan 8.290 nan 0.000 0.544 86 A N 0.034 122.912 122.820 0.098 0.000 1.970 86 A HA 0.476 4.790 4.320 -0.009 0.000 0.216 86 A C 1.834 179.499 177.584 0.135 0.000 1.170 86 A CA 2.088 54.183 52.037 0.096 0.000 0.645 86 A CB -0.652 18.382 19.000 0.056 0.000 0.816 86 A HN 2.034 nan 8.150 nan 0.000 0.447 87 S N -0.100 115.657 115.700 0.095 0.000 2.545 87 S HA 0.499 4.964 4.470 -0.009 0.000 0.275 87 S C -0.098 174.487 174.600 -0.026 0.000 1.299 87 S CA -0.715 57.505 58.200 0.034 0.000 1.048 87 S CB 1.315 64.505 63.200 -0.017 0.000 0.938 87 S HN 0.446 nan 8.310 nan 0.000 0.496 88 R N 1.927 122.351 120.500 -0.127 0.000 2.265 88 R HA 0.339 4.673 4.340 -0.009 0.000 0.314 88 R C -0.245 175.799 176.300 -0.427 0.000 1.053 88 R CA -0.431 55.418 56.100 -0.417 0.000 0.931 88 R CB 0.431 30.527 30.300 -0.340 0.000 1.024 88 R HN 0.656 nan 8.270 nan 0.000 0.457 89 R N 1.389 121.446 120.500 -0.737 0.000 2.919 89 R HA 0.448 4.783 4.340 -0.009 0.000 0.260 89 R C -0.961 174.729 176.300 -1.018 0.000 1.067 89 R CA -0.859 54.688 56.100 -0.922 0.000 1.003 89 R CB 2.139 31.617 30.300 -1.370 0.000 1.192 89 R HN 0.806 nan 8.270 nan 0.000 0.488 90 S N 0.169 115.418 115.700 -0.753 0.000 2.536 90 S HA 0.569 5.033 4.470 -0.009 0.000 0.271 90 S C -0.976 173.519 174.600 -0.176 0.000 1.134 90 S CA -0.999 56.820 58.200 -0.635 0.000 0.897 90 S CB 2.805 65.216 63.200 -1.314 0.000 1.094 90 S HN 0.632 nan 8.310 nan 0.000 0.473 91 R N 1.144 121.668 120.500 0.039 0.000 2.599 91 R HA 0.641 4.975 4.340 -0.009 0.000 0.295 91 R C -1.055 175.173 176.300 -0.120 0.000 0.963 91 R CA -0.297 55.787 56.100 -0.027 0.000 0.883 91 R CB 1.796 32.117 30.300 0.035 0.000 1.171 91 R HN 0.770 nan 8.270 nan 0.000 0.450 92 T N 4.294 118.673 114.554 -0.291 0.000 2.837 92 T HA 0.421 4.765 4.350 -0.009 0.000 0.285 92 T C -0.956 173.475 174.700 -0.450 0.000 0.984 92 T CA 0.017 61.969 62.100 -0.247 0.000 1.049 92 T CB 0.449 69.193 68.868 -0.206 0.000 0.947 92 T HN 0.342 nan 8.240 nan 0.000 0.472 93 F N 2.901 122.843 119.950 -0.012 0.000 2.676 93 F HA 0.280 4.807 4.527 -0.000 0.000 0.371 93 F C 0.861 176.691 175.800 0.051 0.000 1.141 93 F CA -0.996 57.054 58.000 0.084 0.000 1.133 93 F CB 0.728 39.836 39.000 0.179 0.000 1.376 93 F HN 0.545 nan 8.300 nan 0.000 0.491 94 H N 2.251 121.404 119.070 0.139 0.000 2.629 94 H HA 0.189 4.740 4.556 -0.008 0.000 0.357 94 H C -2.005 173.440 175.328 0.194 0.000 1.121 94 H CA -1.294 54.792 56.048 0.062 0.000 1.406 94 H CB 0.884 30.630 29.762 -0.027 0.000 1.456 94 H HN 0.239 nan 8.280 nan 0.000 0.579 95 P HA -0.028 nan 4.420 nan 0.000 0.264 95 P C 0.771 178.252 177.300 0.302 0.000 1.183 95 P CA 0.088 63.398 63.100 0.350 0.000 0.763 95 P CB 0.913 32.847 31.700 0.390 0.000 0.807 96 K N 1.410 121.948 120.400 0.230 0.000 2.034 96 K HA -0.215 4.100 4.320 -0.009 0.000 0.214 96 K C 0.464 177.019 176.600 -0.075 0.000 1.051 96 K CA 1.721 58.059 56.287 0.085 0.000 0.931 96 K CB -0.307 32.255 32.500 0.103 0.000 0.715 96 K HN 0.614 nan 8.250 nan 0.000 0.446 97 H N -1.423 117.748 119.070 0.169 0.000 2.502 97 H HA 0.099 4.649 4.556 -0.010 0.000 0.268 97 H C 0.250 175.659 175.328 0.136 0.000 1.177 97 H CA -0.452 55.670 56.048 0.123 0.000 0.961 97 H CB 0.132 29.938 29.762 0.073 0.000 1.737 97 H HN 0.114 nan 8.280 nan 0.000 0.569 98 F N 1.136 121.157 119.950 0.117 0.000 2.069 98 F HA -0.259 4.263 4.527 -0.009 0.000 0.298 98 F C 1.654 177.496 175.800 0.070 0.000 1.113 98 F CA 1.621 59.685 58.000 0.108 0.000 1.214 98 F CB 0.069 39.143 39.000 0.123 0.000 0.978 98 F HN 0.220 nan 8.300 nan 0.000 0.474 99 N N 0.391 119.119 118.700 0.047 0.000 2.069 99 N HA -0.202 4.533 4.740 -0.009 0.000 0.191 99 N C 1.951 177.396 175.510 -0.108 0.000 1.031 99 N CA 2.071 55.079 53.050 -0.069 0.000 0.852 99 N CB -0.522 37.982 38.487 0.028 0.000 1.018 99 N HN 0.389 nan 8.380 nan 0.000 0.423 100 M N 0.245 119.835 119.600 -0.017 0.000 2.132 100 M HA -0.112 4.362 4.480 -0.009 0.000 0.263 100 M C 0.890 177.156 176.300 -0.056 0.000 1.065 100 M CA 1.280 56.576 55.300 -0.007 0.000 1.122 100 M CB -0.220 32.419 32.600 0.065 0.000 1.365 100 M HN -0.032 nan 8.290 nan 0.000 0.411 101 D N 0.194 120.551 120.400 -0.072 0.000 2.234 101 D HA -0.082 4.552 4.640 -0.009 0.000 0.205 101 D C 1.838 178.036 176.300 -0.170 0.000 0.962 101 D CA 0.918 54.866 54.000 -0.087 0.000 0.855 101 D CB -0.160 40.625 40.800 -0.026 0.000 0.951 101 D HN 0.332 nan 8.370 nan 0.000 0.500 102 K N 0.830 121.029 120.400 -0.334 0.000 2.103 102 K HA -0.166 4.149 4.320 -0.009 0.000 0.204 102 K C 1.866 178.353 176.600 -0.189 0.000 1.052 102 K CA 1.014 57.081 56.287 -0.367 0.000 0.945 102 K CB 0.220 32.306 32.500 -0.690 0.000 0.722 102 K HN -0.172 nan 8.250 nan 0.000 0.443 103 E N 1.340 121.449 120.200 -0.151 0.000 2.072 103 E HA -0.153 4.192 4.350 -0.009 0.000 0.191 103 E C 1.597 178.163 176.600 -0.058 0.000 0.985 103 E CA 1.657 58.007 56.400 -0.083 0.000 0.801 103 E CB 0.071 29.735 29.700 -0.061 0.000 0.750 103 E HN 0.229 nan 8.360 nan 0.000 0.452 104 K N -0.202 120.163 120.400 -0.059 0.000 2.063 104 K HA -0.110 4.205 4.320 -0.009 0.000 0.208 104 K C 2.108 178.687 176.600 -0.035 0.000 1.048 104 K CA 1.351 57.614 56.287 -0.039 0.000 0.928 104 K CB -0.252 32.226 32.500 -0.037 0.000 0.713 104 K HN 0.219 nan 8.250 nan 0.000 0.442 105 A N 1.193 123.983 122.820 -0.051 0.000 1.930 105 A HA -0.156 4.159 4.320 -0.009 0.000 0.217 105 A C 2.068 179.634 177.584 -0.029 0.000 1.175 105 A CA 1.235 53.247 52.037 -0.042 0.000 0.627 105 A CB -0.406 18.561 19.000 -0.054 0.000 0.815 105 A HN 0.204 nan 8.150 nan 0.000 0.443 106 R N -0.356 120.123 120.500 -0.035 0.000 2.083 106 R HA -0.103 4.231 4.340 -0.009 0.000 0.237 106 R C 1.928 178.228 176.300 0.000 0.000 1.137 106 R CA 1.705 57.795 56.100 -0.017 0.000 0.951 106 R CB -0.413 29.873 30.300 -0.023 0.000 0.851 106 R HN 0.530 nan 8.270 nan 0.000 0.434 107 L N -0.048 121.173 121.223 -0.004 0.000 2.141 107 L HA -0.102 4.233 4.340 -0.009 0.000 0.209 107 L C 2.636 179.520 176.870 0.022 0.000 1.094 107 L CA 1.176 56.021 54.840 0.007 0.000 0.763 107 L CB -0.405 41.654 42.059 -0.000 0.000 0.908 107 L HN 0.293 nan 8.230 nan 0.000 0.437 108 A N -0.063 122.768 122.820 0.019 0.000 1.929 108 A HA -0.073 4.242 4.320 -0.009 0.000 0.216 108 A C 2.545 180.170 177.584 0.069 0.000 1.176 108 A CA 1.431 53.489 52.037 0.035 0.000 0.628 108 A CB -0.609 18.398 19.000 0.011 0.000 0.816 108 A HN 0.359 nan 8.150 nan 0.000 0.444 109 A N -0.461 122.388 122.820 0.049 0.000 1.902 109 A HA -0.006 4.309 4.320 -0.009 0.000 0.217 109 A C 2.222 179.889 177.584 0.138 0.000 1.181 109 A CA 1.789 53.875 52.037 0.081 0.000 0.623 109 A CB -0.914 18.108 19.000 0.036 0.000 0.818 109 A HN 0.359 nan 8.150 nan 0.000 0.443 110 V N 0.118 120.082 119.914 0.084 0.000 2.295 110 V HA -0.272 3.842 4.120 -0.009 0.000 0.246 110 V C 2.558 178.695 176.094 0.071 0.000 1.049 110 V CA 2.287 64.628 62.300 0.068 0.000 1.024 110 V CB -0.692 31.153 31.823 0.037 0.000 0.648 110 V HN 0.767 nan 8.190 nan 0.000 0.447 111 E N -0.306 119.939 120.200 0.075 0.000 2.058 111 E HA -0.295 4.049 4.350 -0.009 0.000 0.194 111 E C 2.148 178.801 176.600 0.087 0.000 0.997 111 E CA 1.925 58.364 56.400 0.066 0.000 0.801 111 E CB -0.229 29.508 29.700 0.063 0.000 0.746 111 E HN 0.577 nan 8.360 nan 0.000 0.450 112 F N 0.785 120.734 119.950 -0.003 0.000 2.134 112 F HA -0.216 4.307 4.527 -0.008 0.000 0.299 112 F C 2.339 178.139 175.800 -0.001 0.000 1.097 112 F CA 1.751 59.750 58.000 -0.001 0.000 1.264 112 F CB -0.299 38.700 39.000 -0.001 0.000 1.001 112 F HN 0.085 nan 8.300 nan 0.000 0.479 113 M N 1.015 120.649 119.600 0.057 0.000 2.082 113 M HA -0.233 4.242 4.480 -0.009 0.000 0.258 113 M C 2.026 178.251 176.300 -0.126 0.000 1.069 113 M CA 1.972 57.247 55.300 -0.043 0.000 1.102 113 M CB -0.531 32.105 32.600 0.061 0.000 1.336 113 M HN 0.066 nan 8.290 nan 0.000 0.404 114 K N -1.786 118.568 120.400 -0.076 0.000 2.155 114 K HA -0.052 4.263 4.320 -0.009 0.000 0.203 114 K C 1.820 178.355 176.600 -0.109 0.000 1.052 114 K CA 1.686 57.930 56.287 -0.072 0.000 0.948 114 K CB -0.244 32.235 32.500 -0.035 0.000 0.728 114 K HN 0.379 nan 8.250 nan 0.000 0.448 115 T N 0.524 114.989 114.554 -0.148 0.000 2.809 115 T HA -0.075 4.270 4.350 -0.009 0.000 0.260 115 T C 1.889 176.448 174.700 -0.234 0.000 1.039 115 T CA 0.791 62.797 62.100 -0.156 0.000 1.141 115 T CB -0.125 68.672 68.868 -0.117 0.000 0.869 115 T HN -0.030 nan 8.240 nan 0.000 0.437 116 V N 1.004 120.656 119.914 -0.438 0.000 2.548 116 V HA -0.012 4.103 4.120 -0.009 0.000 0.249 116 V C 1.263 177.199 176.094 -0.264 0.000 1.055 116 V CA 1.194 63.212 62.300 -0.470 0.000 1.065 116 V CB -0.318 30.922 31.823 -0.972 0.000 0.681 116 V HN 0.476 nan 8.190 nan 0.000 0.462 117 E N 0.000 120.071 120.200 -0.216 0.000 0.000 117 E HA 0.000 4.345 4.350 -0.009 0.000 0.000 117 E CA 0.000 56.327 56.400 -0.121 0.000 0.000 117 E CB 0.000 29.646 29.700 -0.090 0.000 0.000 117 E HN 0.000 nan 8.360 nan 0.000 0.000