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 2htm_1_G DATA FIRST_RESID 2 DATA SEQUENCE VWLNGEPRPL EGKTLKEVLE EXGVELKGVA VLLNEEAFLG LEVPDRPLRD DATA SEQUENCE GDVVEVVALX QGG 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.987 176.094 -0.178 0.000 1.182 2 V CA 0.000 62.246 62.300 -0.090 0.000 1.235 2 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 3 W N 5.418 126.724 121.300 0.010 0.000 2.546 3 W HA 0.589 5.249 4.660 -0.000 0.000 0.323 3 W C -0.115 176.411 176.519 0.011 0.000 1.272 3 W CA -0.180 57.171 57.345 0.009 0.000 1.404 3 W CB 0.847 30.312 29.460 0.008 0.000 1.411 3 W HN 0.425 nan 8.180 nan 0.000 0.480 4 L N 5.713 127.010 121.223 0.123 0.000 2.276 4 L HA 0.405 4.745 4.340 -0.000 0.000 0.286 4 L C 0.125 177.058 176.870 0.106 0.000 1.024 4 L CA -0.819 54.077 54.840 0.094 0.000 0.826 4 L CB 0.262 42.341 42.059 0.033 0.000 1.211 4 L HN 0.558 nan 8.230 nan 0.000 0.422 5 N N 4.264 123.031 118.700 0.112 0.000 2.727 5 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 5 N C 0.961 176.546 175.510 0.125 0.000 1.048 5 N CA 1.509 54.616 53.050 0.094 0.000 0.714 5 N CB -1.239 37.285 38.487 0.063 0.000 0.959 5 N HN 1.238 nan 8.380 nan 0.000 0.544 6 G N -1.936 106.986 108.800 0.203 0.000 2.179 6 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 6 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 6 G C -0.408 174.720 174.900 0.380 0.000 0.977 6 G CA 0.518 45.785 45.100 0.279 0.000 0.641 6 G HN 0.417 nan 8.290 nan 0.000 0.533 7 E N 1.394 121.731 120.200 0.227 0.000 2.145 7 E HA 0.370 4.720 4.350 -0.000 0.000 0.270 7 E C -2.513 173.976 176.600 -0.184 0.000 0.906 7 E CA -2.008 54.428 56.400 0.062 0.000 0.761 7 E CB 2.257 31.967 29.700 0.017 0.000 1.116 7 E HN 0.244 nan 8.360 nan 0.000 0.408 8 P HA 0.076 nan 4.420 nan 0.000 0.267 8 P C -0.333 176.713 177.300 -0.422 0.000 1.209 8 P CA 0.170 62.739 63.100 -0.884 0.000 0.763 8 P CB 0.908 31.994 31.700 -1.024 0.000 0.816 9 R N 3.992 124.284 120.500 -0.347 0.000 2.740 9 R HA 0.365 4.705 4.340 -0.000 0.000 0.273 9 R C -2.289 173.919 176.300 -0.153 0.000 0.998 9 R CA -1.931 54.054 56.100 -0.192 0.000 0.900 9 R CB 2.160 32.387 30.300 -0.122 0.000 1.223 9 R HN 0.258 nan 8.270 nan 0.000 0.466 10 P HA 0.115 nan 4.420 nan 0.000 0.243 10 P C 0.602 177.870 177.300 -0.053 0.000 1.668 10 P CA 0.174 63.229 63.100 -0.076 0.000 0.898 10 P CB -0.035 31.629 31.700 -0.060 0.000 1.637 11 L N -1.103 120.088 121.223 -0.053 0.000 2.376 11 L HA 0.004 4.344 4.340 -0.000 0.000 0.219 11 L C 1.377 178.235 176.870 -0.020 0.000 1.133 11 L CA 0.351 55.173 54.840 -0.030 0.000 0.816 11 L CB -0.841 41.205 42.059 -0.022 0.000 0.933 11 L HN 0.167 nan 8.230 nan 0.000 0.449 12 E N 1.059 121.244 120.200 -0.024 0.000 2.868 12 E HA -0.006 4.344 4.350 -0.000 0.000 0.246 12 E C 1.113 177.707 176.600 -0.010 0.000 0.962 12 E CA 0.825 57.218 56.400 -0.012 0.000 0.955 12 E CB 0.119 29.809 29.700 -0.016 0.000 0.903 12 E HN 0.389 nan 8.360 nan 0.000 0.524 13 G N 4.093 112.891 108.800 -0.005 0.000 2.278 13 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.210 13 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.210 13 G C 0.125 175.022 174.900 -0.006 0.000 1.000 13 G CA -0.005 45.092 45.100 -0.005 0.000 0.635 13 G HN 0.504 nan 8.290 nan 0.000 0.495 14 K N 1.293 121.689 120.400 -0.007 0.000 2.090 14 K HA 0.592 4.912 4.320 -0.000 0.000 0.249 14 K C 0.705 177.302 176.600 -0.005 0.000 0.995 14 K CA 0.253 56.535 56.287 -0.007 0.000 0.914 14 K CB 1.261 33.757 32.500 -0.008 0.000 1.057 14 K HN 0.375 nan 8.250 nan 0.000 0.462 15 T N -2.067 112.483 114.554 -0.007 0.000 2.912 15 T HA 0.270 4.620 4.350 -0.000 0.000 0.280 15 T C 1.590 176.287 174.700 -0.006 0.000 0.989 15 T CA -0.774 61.320 62.100 -0.010 0.000 0.995 15 T CB 0.551 69.408 68.868 -0.017 0.000 1.077 15 T HN 0.447 nan 8.240 nan 0.000 0.531 16 L N 0.063 121.282 121.223 -0.007 0.000 2.046 16 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 16 L C 2.927 179.797 176.870 0.000 0.000 1.077 16 L CA 1.433 56.275 54.840 0.003 0.000 0.747 16 L CB -0.564 41.498 42.059 0.004 0.000 0.896 16 L HN 0.743 nan 8.230 nan 0.000 0.432 17 K N 0.416 120.810 120.400 -0.010 0.000 1.978 17 K HA -0.204 4.116 4.320 -0.000 0.000 0.214 17 K C 1.987 178.584 176.600 -0.004 0.000 1.049 17 K CA 1.691 57.974 56.287 -0.008 0.000 0.939 17 K CB -0.107 32.384 32.500 -0.015 0.000 0.721 17 K HN 0.237 nan 8.250 nan 0.000 0.441 18 E N -0.217 119.979 120.200 -0.007 0.000 2.114 18 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 18 E C 1.941 178.539 176.600 -0.003 0.000 1.008 18 E CA 1.626 58.023 56.400 -0.005 0.000 0.810 18 E CB -0.128 29.567 29.700 -0.007 0.000 0.739 18 E HN 0.057 nan 8.360 nan 0.000 0.456 19 V N 1.258 121.172 119.914 -0.001 0.000 2.223 19 V HA -0.272 3.848 4.120 -0.000 0.000 0.244 19 V C 2.363 178.460 176.094 0.005 0.000 1.045 19 V CA 1.668 63.969 62.300 0.002 0.000 1.000 19 V CB -0.566 31.261 31.823 0.007 0.000 0.635 19 V HN 0.259 nan 8.190 nan 0.000 0.445 20 L N -0.083 121.145 121.223 0.009 0.000 2.013 20 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 20 L C 2.654 179.528 176.870 0.007 0.000 1.073 20 L CA 2.333 57.180 54.840 0.012 0.000 0.753 20 L CB -0.544 41.524 42.059 0.015 0.000 0.890 20 L HN 0.497 nan 8.230 nan 0.000 0.432 21 E N 0.107 120.309 120.200 0.004 0.000 2.204 21 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 21 E C 1.152 177.753 176.600 0.001 0.000 0.989 21 E CA 0.252 56.653 56.400 0.002 0.000 0.824 21 E CB 0.220 29.920 29.700 -0.000 0.000 0.756 21 E HN 0.436 nan 8.360 nan 0.000 0.477 25 V N 0.272 120.190 119.914 0.008 0.000 2.540 25 V HA 0.490 4.610 4.120 -0.000 0.000 0.302 25 V C 0.103 176.203 176.094 0.010 0.000 1.035 25 V CA -0.978 61.328 62.300 0.010 0.000 0.873 25 V CB 1.982 33.813 31.823 0.013 0.000 0.992 25 V HN 0.375 nan 8.190 nan 0.000 0.428 26 E N 2.255 122.461 120.200 0.010 0.000 2.415 26 E HA 0.165 4.515 4.350 -0.000 0.000 0.263 26 E C 0.698 177.306 176.600 0.013 0.000 0.995 26 E CA 0.236 56.642 56.400 0.010 0.000 0.915 26 E CB 0.846 30.551 29.700 0.009 0.000 0.951 26 E HN 0.534 nan 8.360 nan 0.000 0.449 27 L N 3.040 124.270 121.223 0.013 0.000 2.007 27 L HA -0.050 4.289 4.340 -0.000 0.000 0.205 27 L C 1.233 178.114 176.870 0.019 0.000 1.073 27 L CA 0.840 55.690 54.840 0.016 0.000 0.744 27 L CB -0.252 41.814 42.059 0.012 0.000 0.898 27 L HN 0.445 nan 8.230 nan 0.000 0.435 28 K N 0.350 120.760 120.400 0.016 0.000 2.351 28 K HA 0.151 4.471 4.320 -0.000 0.000 0.287 28 K C 0.450 177.060 176.600 0.016 0.000 1.068 28 K CA 0.811 57.108 56.287 0.017 0.000 0.998 28 K CB 0.051 32.558 32.500 0.013 0.000 0.968 28 K HN 0.403 nan 8.250 nan 0.000 0.464 29 G N 2.126 110.938 108.800 0.019 0.000 2.738 29 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.195 29 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.195 29 G C -0.331 174.581 174.900 0.020 0.000 1.001 29 G CA -0.057 45.053 45.100 0.017 0.000 0.759 29 G HN 0.643 nan 8.290 nan 0.000 0.494 30 V N -1.272 118.657 119.914 0.025 0.000 3.113 30 V HA 1.011 5.130 4.120 -0.000 0.000 0.316 30 V C -0.045 176.072 176.094 0.039 0.000 1.125 30 V CA -0.441 61.876 62.300 0.029 0.000 1.026 30 V CB 1.804 33.645 31.823 0.030 0.000 1.080 30 V HN 1.714 nan 8.190 nan 0.000 0.444 31 A N 1.709 124.553 122.820 0.040 0.000 2.355 31 A HA 0.850 5.170 4.320 -0.000 0.000 0.317 31 A C -0.877 176.744 177.584 0.060 0.000 1.094 31 A CA -0.660 51.407 52.037 0.049 0.000 0.764 31 A CB 1.799 20.814 19.000 0.024 0.000 1.230 31 A HN 1.354 nan 8.150 nan 0.000 0.448 32 V N 3.717 123.691 119.914 0.100 0.000 2.334 32 V HA 0.305 4.425 4.120 -0.000 0.000 0.281 32 V C -0.258 175.906 176.094 0.116 0.000 1.016 32 V CA -0.222 62.149 62.300 0.119 0.000 0.832 32 V CB 1.117 33.035 31.823 0.159 0.000 0.999 32 V HN 0.775 nan 8.190 nan 0.000 0.439 33 L N 5.702 126.962 121.223 0.061 0.000 2.265 33 L HA 0.459 4.799 4.340 -0.000 0.000 0.288 33 L C -0.559 176.352 176.870 0.069 0.000 1.058 33 L CA -0.433 54.418 54.840 0.018 0.000 0.809 33 L CB 1.346 43.405 42.059 -0.001 0.000 1.179 33 L HN 0.479 nan 8.230 nan 0.000 0.429 34 L N 5.871 127.146 121.223 0.086 0.000 2.384 34 L HA 0.423 4.763 4.340 -0.000 0.000 0.261 34 L C -0.125 176.795 176.870 0.082 0.000 1.024 34 L CA -0.007 54.911 54.840 0.129 0.000 0.899 34 L CB 0.132 42.343 42.059 0.253 0.000 1.243 34 L HN 0.567 nan 8.230 nan 0.000 0.449 35 N N 3.201 121.934 118.700 0.055 0.000 2.758 35 N HA -0.243 4.497 4.740 -0.000 0.000 0.248 35 N C 0.438 175.946 175.510 -0.003 0.000 1.076 35 N CA 1.149 54.216 53.050 0.029 0.000 0.696 35 N CB -0.808 37.706 38.487 0.044 0.000 0.979 35 N HN 0.758 nan 8.380 nan 0.000 0.550 36 E N -1.953 118.234 120.200 -0.022 0.000 3.927 36 E HA -0.233 4.117 4.350 -0.000 0.000 0.330 36 E C -0.455 176.085 176.600 -0.101 0.000 0.751 36 E CA 1.544 57.912 56.400 -0.052 0.000 1.254 36 E CB -0.802 28.873 29.700 -0.042 0.000 1.643 36 E HN 0.644 nan 8.360 nan 0.000 0.430 37 E N -0.033 120.086 120.200 -0.135 0.000 2.114 37 E HA 0.667 5.017 4.350 -0.000 0.000 0.266 37 E C -0.798 175.453 176.600 -0.582 0.000 0.896 37 E CA 0.119 56.326 56.400 -0.322 0.000 0.750 37 E CB 0.920 30.460 29.700 -0.265 0.000 1.121 37 E HN 0.277 nan 8.360 nan 0.000 0.413 38 A N 4.226 126.723 122.820 -0.539 0.000 2.310 38 A HA 0.700 5.020 4.320 -0.000 0.000 0.299 38 A C -1.046 176.152 177.584 -0.644 0.000 1.147 38 A CA -0.297 51.483 52.037 -0.428 0.000 0.818 38 A CB 0.181 19.062 19.000 -0.197 0.000 1.096 38 A HN 0.543 nan 8.150 nan 0.000 0.495 39 F N 0.472 120.426 119.950 0.007 0.000 2.588 39 F HA 0.472 4.999 4.527 0.000 0.000 0.310 39 F C 0.010 175.814 175.800 0.006 0.000 1.082 39 F CA -0.622 57.382 58.000 0.006 0.000 0.929 39 F CB 1.586 40.590 39.000 0.007 0.000 1.254 39 F HN 0.409 nan 8.300 nan 0.000 0.455 40 L N 1.671 123.013 121.223 0.198 0.000 2.452 40 L HA 0.281 4.621 4.340 -0.000 0.000 0.267 40 L C 1.664 178.598 176.870 0.107 0.000 1.188 40 L CA 0.212 55.118 54.840 0.111 0.000 0.821 40 L CB 0.638 42.743 42.059 0.077 0.000 1.102 40 L HN 0.977 nan 8.230 nan 0.000 0.470 41 G N 2.258 111.101 108.800 0.071 0.000 2.599 41 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 41 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 41 G C 1.246 176.166 174.900 0.034 0.000 1.193 41 G CA 0.774 45.906 45.100 0.052 0.000 0.778 41 G HN 0.582 nan 8.290 nan 0.000 0.589 42 L N 0.071 121.310 121.223 0.028 0.000 2.549 42 L HA 0.043 4.383 4.340 -0.000 0.000 0.229 42 L C 1.988 178.858 176.870 0.001 0.000 1.158 42 L CA 0.662 55.509 54.840 0.012 0.000 0.842 42 L CB -0.034 42.033 42.059 0.013 0.000 0.952 42 L HN 0.323 nan 8.230 nan 0.000 0.452 43 E N -0.386 119.822 120.200 0.014 0.000 2.569 43 E HA 0.079 4.429 4.350 -0.000 0.000 0.205 43 E C -0.060 176.454 176.600 -0.142 0.000 1.006 43 E CA -0.283 56.107 56.400 -0.017 0.000 0.985 43 E CB 0.729 30.465 29.700 0.060 0.000 1.060 43 E HN 0.215 nan 8.360 nan 0.000 0.460 44 V N -0.736 119.093 119.914 -0.143 0.000 2.881 44 V HA 0.321 4.440 4.120 -0.000 0.000 0.303 44 V C -2.296 173.585 176.094 -0.355 0.000 1.070 44 V CA -2.035 60.082 62.300 -0.305 0.000 1.074 44 V CB 0.158 31.917 31.823 -0.106 0.000 1.012 44 V HN -0.068 nan 8.190 nan 0.000 0.482 45 P HA 0.236 nan 4.420 nan 0.000 0.269 45 P C -0.094 177.108 177.300 -0.163 0.000 1.209 45 P CA -0.140 62.769 63.100 -0.318 0.000 0.776 45 P CB 0.429 31.946 31.700 -0.304 0.000 0.876 46 D N 0.372 120.704 120.400 -0.114 0.000 2.347 46 D HA -0.045 4.595 4.640 -0.000 0.000 0.213 46 D C 0.885 177.155 176.300 -0.050 0.000 0.985 46 D CA 0.357 54.316 54.000 -0.070 0.000 0.879 46 D CB 0.034 40.800 40.800 -0.056 0.000 0.919 46 D HN 0.363 nan 8.370 nan 0.000 0.526 47 R N 2.037 122.506 120.500 -0.053 0.000 2.566 47 R HA -0.004 4.336 4.340 -0.000 0.000 0.273 47 R C -2.409 173.880 176.300 -0.018 0.000 0.981 47 R CA -0.707 55.375 56.100 -0.029 0.000 1.091 47 R CB 0.249 30.535 30.300 -0.023 0.000 0.924 47 R HN -0.139 nan 8.270 nan 0.000 0.411 48 P HA 0.051 nan 4.420 nan 0.000 0.272 48 P C -0.460 176.843 177.300 0.005 0.000 1.223 48 P CA -0.202 62.895 63.100 -0.004 0.000 0.784 48 P CB 0.547 32.244 31.700 -0.004 0.000 0.923 49 L N 2.618 123.845 121.223 0.008 0.000 2.452 49 L HA 0.373 4.713 4.340 -0.000 0.000 0.267 49 L C 1.218 178.098 176.870 0.017 0.000 1.188 49 L CA 0.033 54.884 54.840 0.018 0.000 0.821 49 L CB 0.187 42.256 42.059 0.017 0.000 1.102 49 L HN 0.482 nan 8.230 nan 0.000 0.470 50 R N 0.112 120.628 120.500 0.027 0.000 2.774 50 R HA 0.354 4.694 4.340 -0.000 0.000 0.272 50 R C -1.352 174.970 176.300 0.036 0.000 1.000 50 R CA -1.043 55.072 56.100 0.025 0.000 0.906 50 R CB 1.245 31.561 30.300 0.026 0.000 1.227 50 R HN 0.451 nan 8.270 nan 0.000 0.468 51 D N -0.059 120.359 120.400 0.030 0.000 2.586 51 D HA 0.204 4.844 4.640 -0.000 0.000 0.234 51 D C 1.136 177.480 176.300 0.074 0.000 1.132 51 D CA 2.710 56.735 54.000 0.042 0.000 0.860 51 D CB 0.308 41.127 40.800 0.032 0.000 1.159 51 D HN 0.766 nan 8.370 nan 0.000 0.490 52 G N 3.455 112.328 108.800 0.121 0.000 2.307 52 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.210 52 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.210 52 G C 0.041 175.040 174.900 0.165 0.000 1.005 52 G CA -0.060 45.130 45.100 0.149 0.000 0.634 52 G HN 0.633 nan 8.290 nan 0.000 0.496 53 D N 0.899 121.380 120.400 0.136 0.000 2.488 53 D HA 0.383 5.023 4.640 -0.000 0.000 0.238 53 D C 0.254 176.670 176.300 0.193 0.000 1.138 53 D CA 0.669 54.747 54.000 0.130 0.000 0.873 53 D CB 1.784 42.642 40.800 0.097 0.000 1.183 53 D HN 0.214 nan 8.370 nan 0.000 0.458 54 V N 3.200 123.206 119.914 0.153 0.000 2.378 54 V HA 0.251 4.371 4.120 -0.000 0.000 0.288 54 V C 0.140 176.310 176.094 0.126 0.000 1.016 54 V CA -0.749 61.654 62.300 0.172 0.000 0.840 54 V CB 1.971 33.840 31.823 0.076 0.000 0.994 54 V HN 0.216 nan 8.190 nan 0.000 0.431 55 V N 4.630 124.628 119.914 0.140 0.000 2.409 55 V HA 0.542 4.662 4.120 -0.000 0.000 0.291 55 V C -0.441 175.708 176.094 0.092 0.000 1.020 55 V CA -0.608 61.754 62.300 0.104 0.000 0.848 55 V CB 1.915 33.794 31.823 0.093 0.000 0.990 55 V HN 0.800 nan 8.190 nan 0.000 0.430 56 E N 3.857 124.099 120.200 0.070 0.000 2.141 56 E HA 0.329 4.679 4.350 -0.000 0.000 0.259 56 E C -0.820 175.809 176.600 0.049 0.000 0.883 56 E CA -0.516 55.917 56.400 0.055 0.000 0.744 56 E CB 2.172 31.895 29.700 0.038 0.000 1.150 56 E HN 0.393 nan 8.360 nan 0.000 0.420 57 V N 4.184 124.126 119.914 0.048 0.000 2.313 57 V HA 0.107 4.227 4.120 -0.000 0.000 0.252 57 V C 0.634 176.748 176.094 0.033 0.000 1.112 57 V CA -0.470 61.855 62.300 0.042 0.000 0.984 57 V CB 0.099 31.945 31.823 0.039 0.000 1.157 57 V HN 0.417 nan 8.190 nan 0.000 0.493 58 V N 2.298 122.229 119.914 0.029 0.000 3.096 58 V HA 1.109 5.229 4.120 -0.000 0.000 0.319 58 V C -0.024 176.081 176.094 0.019 0.000 1.103 58 V CA -0.361 61.952 62.300 0.021 0.000 1.016 58 V CB 1.896 33.728 31.823 0.015 0.000 1.090 58 V HN 0.955 nan 8.190 nan 0.000 0.449 59 A N 1.411 124.240 122.820 0.015 0.000 2.564 59 A HA 0.739 5.059 4.320 -0.000 0.000 0.291 59 A C -0.811 176.778 177.584 0.010 0.000 1.102 59 A CA -0.922 51.123 52.037 0.013 0.000 0.660 59 A CB 0.793 19.802 19.000 0.015 0.000 1.283 59 A HN 1.053 nan 8.150 nan 0.000 0.430 63 G N 0.365 109.167 108.800 0.002 0.000 2.477 63 G HA2 0.873 4.833 3.960 -0.000 0.000 0.304 63 G HA3 0.873 4.833 3.960 -0.000 0.000 0.304 63 G C 0.240 175.141 174.900 0.001 0.000 1.175 63 G CA -0.056 45.045 45.100 0.002 0.000 0.907 63 G HN 1.142 nan 8.290 nan 0.000 0.509 64 G N 0.000 108.801 108.800 0.001 0.000 5.446 64 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 64 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 64 G CA 0.000 45.100 45.100 0.000 0.000 0.502 64 G HN 0.000 nan 8.290 nan 0.000 0.925