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 3i3c_1_B DATA FIRST_RESID 14 DATA SEQUENCE DIARGFERGL EPEKIIGATD SXXDLMFLMK WKDTDEADLV LAKEANVKCP DATA SEQUENCE QIVIAFYEER 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.298 176.300 -0.003 0.000 2.045 14 D CA 0.000 54.001 54.000 0.001 0.000 0.868 14 D CB 0.000 40.801 40.800 0.001 0.000 0.688 15 I N 0.658 121.222 120.570 -0.009 0.000 2.756 15 I HA 0.557 4.696 4.170 -0.051 0.000 0.262 15 I C 1.312 177.419 176.117 -0.017 0.000 1.225 15 I CA 1.665 62.957 61.300 -0.012 0.000 1.472 15 I CB -0.929 37.061 38.000 -0.017 0.000 1.094 15 I HN 0.209 nan 8.210 nan 0.000 0.454 16 A N 0.258 123.067 122.820 -0.019 0.000 3.159 16 A HA 0.662 4.951 4.320 -0.051 0.000 0.330 16 A C 0.695 178.268 177.584 -0.018 0.000 1.032 16 A CA -0.474 51.543 52.037 -0.034 0.000 0.841 16 A CB -0.176 18.790 19.000 -0.057 0.000 1.093 16 A HN 0.558 nan 8.150 nan 0.000 0.478 17 R N 0.605 121.104 120.500 -0.000 0.000 2.652 17 R HA 0.169 4.478 4.340 -0.051 0.000 0.372 17 R C 1.763 178.079 176.300 0.028 0.000 1.104 17 R CA 0.335 56.450 56.100 0.025 0.000 1.072 17 R CB 0.662 30.980 30.300 0.029 0.000 1.367 17 R HN 0.659 nan 8.270 nan 0.000 0.577 18 G N 1.108 109.917 108.800 0.016 0.000 2.597 18 G HA2 -0.302 3.627 3.960 -0.051 0.000 0.222 18 G HA3 -0.302 3.627 3.960 -0.051 0.000 0.222 18 G C 1.069 176.007 174.900 0.064 0.000 1.135 18 G CA 0.861 46.045 45.100 0.140 0.000 0.759 18 G HN 0.316 nan 8.290 nan 0.000 0.595 19 F N 0.763 120.830 119.950 0.194 0.000 2.307 19 F HA -0.010 4.472 4.527 -0.074 0.000 0.301 19 F C 2.655 178.392 175.800 -0.105 0.000 1.076 19 F CA 1.027 59.043 58.000 0.027 0.000 1.383 19 F CB 0.015 39.075 39.000 0.100 0.000 1.055 19 F HN 0.226 nan 8.300 nan 0.000 0.526 20 E N 0.004 120.259 120.200 0.091 0.000 2.418 20 E HA -0.105 4.215 4.350 -0.051 0.000 0.197 20 E C 1.934 178.500 176.600 -0.057 0.000 1.026 20 E CA 0.168 56.583 56.400 0.024 0.000 0.862 20 E CB -0.032 29.684 29.700 0.026 0.000 0.799 20 E HN 0.421 nan 8.360 nan 0.000 0.518 21 R N -0.282 120.131 120.500 -0.144 0.000 2.235 21 R HA -0.016 4.293 4.340 -0.051 0.000 0.213 21 R C 1.203 177.357 176.300 -0.243 0.000 1.059 21 R CA 0.620 56.586 56.100 -0.223 0.000 0.997 21 R CB 0.008 30.094 30.300 -0.358 0.000 0.884 21 R HN 0.182 nan 8.270 nan 0.000 0.462 22 G N 0.193 108.860 108.800 -0.222 0.000 2.246 22 G HA2 -0.263 3.666 3.960 -0.051 0.000 0.273 22 G HA3 -0.263 3.666 3.960 -0.051 0.000 0.273 22 G C -0.046 174.725 174.900 -0.214 0.000 1.055 22 G CA 0.434 45.435 45.100 -0.165 0.000 0.851 22 G HN 0.384 nan 8.290 nan 0.000 0.500 23 L N -2.260 118.725 121.223 -0.397 0.000 2.332 23 L HA 1.087 5.397 4.340 -0.051 0.000 0.269 23 L C 0.515 177.307 176.870 -0.131 0.000 1.016 23 L CA 0.019 54.656 54.840 -0.339 0.000 0.809 23 L CB 0.371 42.090 42.059 -0.567 0.000 1.280 23 L HN 1.530 nan 8.230 nan 0.000 0.447 24 E N 1.667 121.919 120.200 0.087 0.000 2.283 24 E HA 0.615 4.934 4.350 -0.051 0.000 0.278 24 E C -2.638 174.262 176.600 0.501 0.000 1.027 24 E CA -1.628 54.904 56.400 0.221 0.000 0.843 24 E CB 0.318 30.099 29.700 0.135 0.000 1.062 24 E HN 0.797 nan 8.360 nan 0.000 0.401 25 P HA 0.193 nan 4.420 nan 0.000 0.274 25 P C -0.120 177.296 177.300 0.193 0.000 1.231 25 P CA 0.174 63.550 63.100 0.460 0.000 0.790 25 P CB 1.765 33.713 31.700 0.415 0.000 0.951 26 E N 1.389 121.619 120.200 0.050 0.000 2.444 26 E HA 0.127 4.447 4.350 -0.051 0.000 0.203 26 E C -0.092 176.474 176.600 -0.056 0.000 0.847 26 E CA 0.026 56.432 56.400 0.011 0.000 1.142 26 E CB 0.599 30.307 29.700 0.014 0.000 1.125 26 E HN 0.355 nan 8.360 nan 0.000 0.521 27 K N 0.797 121.112 120.400 -0.143 0.000 2.584 27 K HA 0.254 4.543 4.320 -0.051 0.000 0.260 27 K C -1.717 174.715 176.600 -0.280 0.000 0.949 27 K CA -0.416 55.772 56.287 -0.166 0.000 0.888 27 K CB 1.017 33.450 32.500 -0.112 0.000 1.330 27 K HN 0.016 nan 8.250 nan 0.000 0.432 28 I N 6.422 126.771 120.570 -0.368 0.000 2.471 28 I HA 0.151 4.290 4.170 -0.051 0.000 0.286 28 I C 1.187 177.025 176.117 -0.464 0.000 1.079 28 I CA -0.108 60.838 61.300 -0.590 0.000 1.398 28 I CB 0.693 37.998 38.000 -1.160 0.000 1.403 28 I HN 0.601 nan 8.210 nan 0.000 0.530 29 I N 2.569 122.913 120.570 -0.376 0.000 3.974 29 I HA 0.640 4.779 4.170 -0.051 0.000 0.334 29 I C 0.512 176.532 176.117 -0.162 0.000 1.437 29 I CA -0.210 60.965 61.300 -0.208 0.000 1.113 29 I CB 0.255 38.161 38.000 -0.158 0.000 1.063 29 I HN 0.604 nan 8.210 nan 0.000 0.400 30 G N 0.734 109.375 108.800 -0.264 0.000 2.316 30 G HA2 0.675 4.605 3.960 -0.051 0.000 0.296 30 G HA3 0.675 4.605 3.960 -0.051 0.000 0.296 30 G C -2.031 172.804 174.900 -0.108 0.000 1.399 30 G CA -0.123 44.912 45.100 -0.108 0.000 0.833 30 G HN 0.506 nan 8.290 nan 0.000 0.565 31 A N -1.249 121.594 122.820 0.038 0.000 2.602 31 A HA 1.038 5.328 4.320 -0.051 0.000 0.290 31 A C -0.442 177.171 177.584 0.049 0.000 1.114 31 A CA 0.183 52.272 52.037 0.087 0.000 0.683 31 A CB 1.720 20.879 19.000 0.265 0.000 1.281 31 A HN 2.197 nan 8.150 nan 0.000 0.416 32 T N -0.283 114.277 114.554 0.010 0.000 2.831 32 T HA 0.457 4.776 4.350 -0.051 0.000 0.333 32 T C -2.328 172.356 174.700 -0.026 0.000 1.684 32 T CA -0.565 61.535 62.100 0.000 0.000 1.049 32 T CB 1.167 70.029 68.868 -0.010 0.000 1.518 32 T HN 0.594 nan 8.240 nan 0.000 0.491 33 D N 2.986 123.378 120.400 -0.013 0.000 2.339 33 D HA 0.584 5.194 4.640 -0.051 0.000 0.241 33 D C 0.859 177.146 176.300 -0.023 0.000 1.183 33 D CA 0.279 54.266 54.000 -0.021 0.000 0.859 33 D CB 1.140 41.937 40.800 -0.006 0.000 1.067 33 D HN 0.832 nan 8.370 nan 0.000 0.484 38 L N 1.989 123.156 121.223 -0.093 0.000 2.615 38 L HA 0.184 4.493 4.340 -0.051 0.000 0.284 38 L C -0.595 176.102 176.870 -0.289 0.000 1.237 38 L CA 1.032 55.773 54.840 -0.164 0.000 0.905 38 L CB -0.128 41.835 42.059 -0.160 0.000 1.149 38 L HN 0.439 nan 8.230 nan 0.000 0.499 39 M N 4.879 124.296 119.600 -0.304 0.000 2.530 39 M HA 0.460 4.910 4.480 -0.051 0.000 0.307 39 M C -1.300 174.778 176.300 -0.370 0.000 1.161 39 M CA -0.409 54.686 55.300 -0.342 0.000 0.903 39 M CB 2.040 34.537 32.600 -0.171 0.000 1.711 39 M HN 0.289 nan 8.290 nan 0.000 0.451 40 F N 1.932 121.773 119.950 -0.181 0.000 2.469 40 F HA 0.491 4.985 4.527 -0.056 0.000 0.332 40 F C -0.365 175.242 175.800 -0.321 0.000 1.103 40 F CA -1.096 56.721 58.000 -0.305 0.000 0.979 40 F CB 1.121 39.897 39.000 -0.374 0.000 1.137 40 F HN 0.293 nan 8.300 nan 0.000 0.463 41 L N 4.806 125.956 121.223 -0.121 0.000 2.325 41 L HA 0.381 4.690 4.340 -0.051 0.000 0.284 41 L C -0.399 176.268 176.870 -0.337 0.000 1.089 41 L CA -0.112 54.604 54.840 -0.208 0.000 0.836 41 L CB 0.233 42.188 42.059 -0.172 0.000 1.184 41 L HN 0.643 nan 8.230 nan 0.000 0.444 42 M N 5.698 125.016 119.600 -0.470 0.000 2.180 42 M HA 0.359 4.808 4.480 -0.051 0.000 0.350 42 M C -0.548 175.180 176.300 -0.954 0.000 1.125 42 M CA -0.186 54.683 55.300 -0.718 0.000 1.031 42 M CB 0.829 32.858 32.600 -0.952 0.000 1.623 42 M HN 0.521 nan 8.290 nan 0.000 0.451 43 K N 4.483 124.459 120.400 -0.705 0.000 2.172 43 K HA 0.361 4.650 4.320 -0.051 0.000 0.276 43 K C -1.642 174.620 176.600 -0.564 0.000 1.013 43 K CA -0.388 55.548 56.287 -0.584 0.000 0.913 43 K CB 0.738 33.069 32.500 -0.281 0.000 1.055 43 K HN 0.745 nan 8.250 nan 0.000 0.461 44 W N 2.375 123.665 121.300 -0.017 0.000 2.375 44 W HA 0.348 5.020 4.660 0.020 0.000 0.336 44 W C 0.460 176.982 176.519 0.005 0.000 1.160 44 W CA -0.948 56.400 57.345 0.005 0.000 1.266 44 W CB 0.587 30.053 29.460 0.009 0.000 1.195 44 W HN 0.515 nan 8.180 nan 0.000 0.599 45 K N 1.601 122.167 120.400 0.276 0.000 2.484 45 K HA 0.037 4.327 4.320 -0.051 0.000 0.280 45 K C 0.384 177.055 176.600 0.118 0.000 1.013 45 K CA 0.815 57.191 56.287 0.147 0.000 1.029 45 K CB -0.486 32.090 32.500 0.126 0.000 0.902 45 K HN 0.708 nan 8.250 nan 0.000 0.481 46 D N -1.057 119.390 120.400 0.078 0.000 2.880 46 D HA -0.131 4.478 4.640 -0.051 0.000 0.198 46 D C 0.302 176.638 176.300 0.061 0.000 1.059 46 D CA 2.347 56.381 54.000 0.058 0.000 1.019 46 D CB -1.354 39.475 40.800 0.048 0.000 1.112 46 D HN 0.766 nan 8.370 nan 0.000 0.424 47 T N 0.106 114.713 114.554 0.089 0.000 2.841 47 T HA 0.272 4.591 4.350 -0.051 0.000 0.283 47 T C -0.946 173.807 174.700 0.088 0.000 1.000 47 T CA -0.630 61.522 62.100 0.088 0.000 0.977 47 T CB 1.332 70.264 68.868 0.107 0.000 0.979 47 T HN -0.209 nan 8.240 nan 0.000 0.446 48 D N 4.574 125.010 120.400 0.060 0.000 2.688 48 D HA 0.262 4.871 4.640 -0.051 0.000 0.228 48 D C -0.018 176.315 176.300 0.056 0.000 1.116 48 D CA 0.411 54.436 54.000 0.042 0.000 1.023 48 D CB 0.256 41.071 40.800 0.026 0.000 1.100 48 D HN 0.564 nan 8.370 nan 0.000 0.487 49 E N -0.150 120.104 120.200 0.090 0.000 2.383 49 E HA 0.739 5.058 4.350 -0.051 0.000 0.275 49 E C -1.188 175.459 176.600 0.078 0.000 0.918 49 E CA -1.007 55.470 56.400 0.129 0.000 0.764 49 E CB 2.383 32.221 29.700 0.230 0.000 1.252 49 E HN 0.193 nan 8.360 nan 0.000 0.449 50 A N 2.165 124.996 122.820 0.019 0.000 2.549 50 A HA 0.739 5.028 4.320 -0.051 0.000 0.297 50 A C -1.677 175.887 177.584 -0.034 0.000 1.061 50 A CA -0.682 51.249 52.037 -0.177 0.000 0.690 50 A CB 1.533 20.409 19.000 -0.207 0.000 1.287 50 A HN 0.603 nan 8.150 nan 0.000 0.402 51 D N -0.063 120.285 120.400 -0.086 0.000 2.661 51 D HA 0.483 5.092 4.640 -0.051 0.000 0.228 51 D C -0.839 175.403 176.300 -0.097 0.000 1.210 51 D CA -0.490 53.524 54.000 0.024 0.000 0.826 51 D CB 1.235 42.165 40.800 0.216 0.000 1.542 51 D HN 0.498 nan 8.370 nan 0.000 0.447 52 L N 1.184 122.362 121.223 -0.075 0.000 2.453 52 L HA 0.495 4.804 4.340 -0.051 0.000 0.272 52 L C -0.095 176.695 176.870 -0.135 0.000 1.182 52 L CA -0.225 54.549 54.840 -0.109 0.000 0.858 52 L CB 0.212 42.225 42.059 -0.077 0.000 1.120 52 L HN 0.293 nan 8.230 nan 0.000 0.474 53 V N 1.517 121.315 119.914 -0.193 0.000 3.049 53 V HA 0.507 4.596 4.120 -0.051 0.000 0.309 53 V C -0.499 175.506 176.094 -0.149 0.000 1.148 53 V CA -1.074 61.078 62.300 -0.247 0.000 0.990 53 V CB 1.945 33.376 31.823 -0.653 0.000 1.039 53 V HN 0.530 nan 8.190 nan 0.000 0.430 54 L N 2.992 124.175 121.223 -0.067 0.000 2.331 54 L HA 0.542 4.851 4.340 -0.051 0.000 0.278 54 L C 1.859 178.684 176.870 -0.076 0.000 1.106 54 L CA 0.290 55.081 54.840 -0.081 0.000 0.824 54 L CB 1.491 43.544 42.059 -0.010 0.000 1.142 54 L HN 1.005 nan 8.230 nan 0.000 0.443 55 A N 3.443 126.080 122.820 -0.304 0.000 1.940 55 A HA -0.211 4.078 4.320 -0.051 0.000 0.219 55 A C 2.249 179.851 177.584 0.030 0.000 1.176 55 A CA 1.831 53.663 52.037 -0.343 0.000 0.631 55 A CB -0.337 18.192 19.000 -0.785 0.000 0.814 55 A HN 0.892 nan 8.150 nan 0.000 0.446 56 K N -0.302 120.105 120.400 0.011 0.000 2.044 56 K HA -0.234 4.055 4.320 -0.051 0.000 0.210 56 K C 2.083 178.751 176.600 0.113 0.000 1.049 56 K CA 2.012 58.339 56.287 0.065 0.000 0.927 56 K CB -0.188 32.334 32.500 0.037 0.000 0.713 56 K HN 0.637 nan 8.250 nan 0.000 0.443 57 E N -0.798 119.489 120.200 0.144 0.000 2.072 57 E HA -0.153 4.166 4.350 -0.051 0.000 0.191 57 E C 1.779 178.549 176.600 0.284 0.000 0.985 57 E CA 0.936 57.460 56.400 0.208 0.000 0.801 57 E CB -0.099 29.776 29.700 0.292 0.000 0.750 57 E HN 0.450 nan 8.360 nan 0.000 0.452 58 A N 1.130 124.204 122.820 0.424 0.000 2.015 58 A HA -0.181 4.109 4.320 -0.051 0.000 0.219 58 A C 1.785 179.541 177.584 0.288 0.000 1.163 58 A CA 1.235 53.564 52.037 0.487 0.000 0.646 58 A CB -0.470 18.886 19.000 0.593 0.000 0.806 58 A HN 0.225 nan 8.150 nan 0.000 0.448 59 N N 0.243 119.100 118.700 0.261 0.000 2.104 59 N HA -0.129 4.580 4.740 -0.051 0.000 0.190 59 N C 1.646 177.232 175.510 0.127 0.000 1.024 59 N CA 1.721 54.896 53.050 0.208 0.000 0.853 59 N CB -0.485 38.118 38.487 0.193 0.000 1.008 59 N HN 0.295 nan 8.380 nan 0.000 0.424 60 V N 0.902 120.872 119.914 0.094 0.000 2.407 60 V HA -0.092 3.997 4.120 -0.051 0.000 0.245 60 V C 2.337 178.428 176.094 -0.005 0.000 1.041 60 V CA 1.263 63.588 62.300 0.040 0.000 1.040 60 V CB -0.286 31.554 31.823 0.028 0.000 0.671 60 V HN 0.290 nan 8.190 nan 0.000 0.455 61 K N 0.255 120.624 120.400 -0.051 0.000 2.137 61 K HA -0.052 4.237 4.320 -0.051 0.000 0.202 61 K C 0.691 177.236 176.600 -0.091 0.000 1.052 61 K CA 1.360 57.542 56.287 -0.175 0.000 0.961 61 K CB 0.219 32.394 32.500 -0.543 0.000 0.741 61 K HN 0.668 nan 8.250 nan 0.000 0.452 62 C N -0.089 119.215 119.300 0.007 0.000 3.287 62 C HA 0.505 4.935 4.460 -0.051 0.000 0.260 62 C C -1.937 173.099 174.990 0.077 0.000 1.133 62 C CA -1.939 57.109 59.018 0.049 0.000 1.402 62 C CB 0.977 28.771 27.740 0.089 0.000 1.832 62 C HN 0.140 nan 8.230 nan 0.000 0.509 63 P HA -0.099 nan 4.420 nan 0.000 0.218 63 P C 1.696 179.044 177.300 0.080 0.000 1.152 63 P CA 1.632 64.785 63.100 0.089 0.000 0.826 63 P CB 0.227 31.971 31.700 0.072 0.000 0.790 64 Q N -0.145 119.689 119.800 0.056 0.000 2.124 64 Q HA -0.088 4.221 4.340 -0.051 0.000 0.202 64 Q C 2.370 178.393 176.000 0.039 0.000 0.977 64 Q CA 1.159 56.990 55.803 0.047 0.000 0.850 64 Q CB -1.039 27.719 28.738 0.034 0.000 0.901 64 Q HN 0.372 nan 8.270 nan 0.000 0.429 65 I N -0.210 120.377 120.570 0.027 0.000 2.394 65 I HA -0.218 3.921 4.170 -0.051 0.000 0.251 65 I C 2.173 178.259 176.117 -0.052 0.000 1.136 65 I CA 0.537 61.830 61.300 -0.012 0.000 1.425 65 I CB -0.121 37.869 38.000 -0.017 0.000 1.079 65 I HN -0.029 nan 8.210 nan 0.000 0.425 66 V N 0.899 120.801 119.914 -0.020 0.000 2.270 66 V HA -0.260 3.829 4.120 -0.051 0.000 0.245 66 V C 2.279 178.420 176.094 0.078 0.000 1.043 66 V CA 1.812 64.078 62.300 -0.057 0.000 1.014 66 V CB -0.333 31.589 31.823 0.164 0.000 0.645 66 V HN 0.302 nan 8.190 nan 0.000 0.447 67 I N 0.552 121.222 120.570 0.167 0.000 2.335 67 I HA -0.259 3.881 4.170 -0.051 0.000 0.251 67 I C 2.485 178.673 176.117 0.117 0.000 1.129 67 I CA 1.476 62.895 61.300 0.198 0.000 1.402 67 I CB -0.401 37.677 38.000 0.131 0.000 1.069 67 I HN 0.297 nan 8.210 nan 0.000 0.424 68 A N -0.066 122.791 122.820 0.062 0.000 2.066 68 A HA -0.180 4.109 4.320 -0.051 0.000 0.218 68 A C 2.102 179.703 177.584 0.028 0.000 1.157 68 A CA 0.861 52.919 52.037 0.034 0.000 0.670 68 A CB -0.658 18.354 19.000 0.019 0.000 0.804 68 A HN 0.481 nan 8.150 nan 0.000 0.453 69 F N -0.682 119.160 119.950 -0.180 0.000 2.187 69 F HA -0.051 4.450 4.527 -0.044 0.000 0.295 69 F C 1.879 177.556 175.800 -0.203 0.000 1.091 69 F CA 1.134 58.966 58.000 -0.279 0.000 1.308 69 F CB -0.372 38.305 39.000 -0.538 0.000 1.030 69 F HN 0.252 nan 8.300 nan 0.000 0.487 70 Y N 1.020 121.151 120.300 -0.282 0.000 2.352 70 Y HA -0.104 4.416 4.550 -0.050 0.000 0.292 70 Y C 2.337 178.101 175.900 -0.226 0.000 1.136 70 Y CA 1.550 59.459 58.100 -0.318 0.000 1.227 70 Y CB -0.892 37.508 38.460 -0.100 0.000 0.991 70 Y HN 0.209 nan 8.280 nan 0.000 0.545 71 E N -0.141 120.064 120.200 0.009 0.000 2.418 71 E HA -0.101 4.218 4.350 -0.051 0.000 0.197 71 E C 0.266 176.831 176.600 -0.058 0.000 1.026 71 E CA 0.282 56.674 56.400 -0.014 0.000 0.862 71 E CB 0.120 29.825 29.700 0.008 0.000 0.799 71 E HN 0.222 nan 8.360 nan 0.000 0.518 72 E N 0.607 120.735 120.200 -0.120 0.000 2.014 72 E HA 0.342 4.661 4.350 -0.051 0.000 0.275 72 E C 0.075 176.574 176.600 -0.168 0.000 0.997 72 E CA 0.112 56.439 56.400 -0.121 0.000 0.804 72 E CB 0.732 30.376 29.700 -0.093 0.000 1.090 72 E HN 0.186 nan 8.360 nan 0.000 0.401 73 R N 0.000 120.439 120.500 -0.102 0.000 2.786 73 R HA 0.000 4.309 4.340 -0.051 0.000 0.208 73 R CA 0.000 56.048 56.100 -0.086 0.000 0.921 73 R CB 0.000 30.238 30.300 -0.104 0.000 0.687 73 R HN 0.000 nan 8.270 nan 0.000 0.535