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_H 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 0.000 175.995 176.094 -0.165 0.000 1.182 2 V CA 0.000 62.237 62.300 -0.106 0.000 1.235 2 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 3 W N 5.482 126.787 121.300 0.009 0.000 2.507 3 W HA 0.629 5.289 4.660 -0.000 0.000 0.334 3 W C -0.138 176.387 176.519 0.010 0.000 1.165 3 W CA -0.248 57.102 57.345 0.008 0.000 1.460 3 W CB 0.947 30.411 29.460 0.007 0.000 1.404 3 W HN 0.447 nan 8.180 nan 0.000 0.435 4 L N 5.788 127.105 121.223 0.156 0.000 2.262 4 L HA 0.353 4.692 4.340 -0.001 0.000 0.288 4 L C 0.523 177.461 176.870 0.113 0.000 1.035 4 L CA -0.215 54.690 54.840 0.108 0.000 0.820 4 L CB 0.315 42.403 42.059 0.048 0.000 1.204 4 L HN 0.458 nan 8.230 nan 0.000 0.424 5 N N 4.470 123.234 118.700 0.106 0.000 2.710 5 N HA -0.242 4.497 4.740 -0.001 0.000 0.249 5 N C 0.967 176.543 175.510 0.110 0.000 1.059 5 N CA 1.274 54.376 53.050 0.086 0.000 0.720 5 N CB -1.039 37.485 38.487 0.061 0.000 0.983 5 N HN 1.164 nan 8.380 nan 0.000 0.544 6 G N -1.679 107.226 108.800 0.176 0.000 2.254 6 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.225 6 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.225 6 G C -0.293 174.833 174.900 0.377 0.000 1.003 6 G CA 0.197 45.428 45.100 0.218 0.000 0.622 6 G HN 0.342 nan 8.290 nan 0.000 0.507 7 E N 2.307 122.654 120.200 0.246 0.000 2.174 7 E HA 0.458 4.807 4.350 -0.001 0.000 0.282 7 E C -2.278 174.294 176.600 -0.046 0.000 0.992 7 E CA -2.233 54.250 56.400 0.139 0.000 0.803 7 E CB 1.821 31.551 29.700 0.051 0.000 1.090 7 E HN 0.318 nan 8.360 nan 0.000 0.396 8 P HA 0.223 nan 4.420 nan 0.000 0.271 8 P C -0.521 176.529 177.300 -0.416 0.000 1.220 8 P CA -0.212 62.367 63.100 -0.868 0.000 0.768 8 P CB 0.950 31.882 31.700 -1.280 0.000 0.848 9 R N 3.559 123.854 120.500 -0.342 0.000 2.698 9 R HA 0.413 4.752 4.340 -0.001 0.000 0.275 9 R C -2.317 173.886 176.300 -0.161 0.000 1.001 9 R CA -1.877 54.109 56.100 -0.190 0.000 0.896 9 R CB 2.234 32.465 30.300 -0.114 0.000 1.218 9 R HN 0.308 nan 8.270 nan 0.000 0.462 10 P HA 0.103 nan 4.420 nan 0.000 0.220 10 P C -0.167 177.097 177.300 -0.060 0.000 1.806 10 P CA 0.232 63.281 63.100 -0.086 0.000 0.976 10 P CB 0.146 31.803 31.700 -0.071 0.000 1.952 11 L N -0.127 121.061 121.223 -0.059 0.000 2.585 11 L HA 0.122 4.461 4.340 -0.001 0.000 0.226 11 L C 1.003 177.858 176.870 -0.024 0.000 1.113 11 L CA -0.069 54.749 54.840 -0.036 0.000 0.876 11 L CB -0.358 41.684 42.059 -0.029 0.000 1.072 11 L HN 0.162 nan 8.230 nan 0.000 0.468 12 E N 0.980 121.163 120.200 -0.027 0.000 2.653 12 E HA 0.043 4.392 4.350 -0.001 0.000 0.264 12 E C 1.178 177.771 176.600 -0.012 0.000 0.949 12 E CA 0.684 57.075 56.400 -0.016 0.000 0.953 12 E CB 0.088 29.777 29.700 -0.017 0.000 0.925 12 E HN 0.333 nan 8.360 nan 0.000 0.475 13 G N 2.214 111.010 108.800 -0.006 0.000 2.176 13 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.253 13 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.253 13 G C 0.084 174.980 174.900 -0.007 0.000 0.979 13 G CA 0.401 45.497 45.100 -0.006 0.000 0.641 13 G HN 0.422 nan 8.290 nan 0.000 0.530 14 K N 0.832 121.228 120.400 -0.006 0.000 2.166 14 K HA 0.652 4.971 4.320 -0.001 0.000 0.245 14 K C 0.647 177.245 176.600 -0.003 0.000 0.967 14 K CA -0.010 56.273 56.287 -0.006 0.000 0.863 14 K CB 1.406 33.902 32.500 -0.007 0.000 1.107 14 K HN 0.265 nan 8.250 nan 0.000 0.436 15 T N -1.495 113.055 114.554 -0.006 0.000 2.927 15 T HA 0.285 4.634 4.350 -0.001 0.000 0.281 15 T C 1.349 176.047 174.700 -0.003 0.000 0.998 15 T CA -0.814 61.281 62.100 -0.007 0.000 1.019 15 T CB 0.613 69.472 68.868 -0.015 0.000 1.061 15 T HN 0.434 nan 8.240 nan 0.000 0.518 16 L N 0.136 121.357 121.223 -0.002 0.000 2.131 16 L HA -0.037 4.302 4.340 -0.001 0.000 0.210 16 L C 2.837 179.708 176.870 0.002 0.000 1.092 16 L CA 1.291 56.135 54.840 0.008 0.000 0.759 16 L CB -0.486 41.582 42.059 0.015 0.000 0.903 16 L HN 0.724 nan 8.230 nan 0.000 0.435 17 K N 0.068 120.462 120.400 -0.009 0.000 2.097 17 K HA -0.177 4.142 4.320 -0.001 0.000 0.206 17 K C 2.015 178.612 176.600 -0.005 0.000 1.049 17 K CA 1.221 57.503 56.287 -0.009 0.000 0.933 17 K CB 0.056 32.545 32.500 -0.018 0.000 0.717 17 K HN 0.253 nan 8.250 nan 0.000 0.442 18 E N -0.581 119.616 120.200 -0.006 0.000 2.107 18 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 18 E C 1.787 178.385 176.600 -0.002 0.000 0.982 18 E CA 0.898 57.295 56.400 -0.005 0.000 0.809 18 E CB 0.248 29.944 29.700 -0.006 0.000 0.756 18 E HN 0.018 nan 8.360 nan 0.000 0.459 19 V N 1.309 121.223 119.914 0.001 0.000 2.358 19 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 19 V C 2.210 178.308 176.094 0.007 0.000 1.047 19 V CA 1.355 63.658 62.300 0.004 0.000 1.035 19 V CB -0.325 31.503 31.823 0.009 0.000 0.658 19 V HN 0.304 nan 8.190 nan 0.000 0.452 20 L N -0.235 120.994 121.223 0.009 0.000 2.156 20 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 20 L C 2.573 179.447 176.870 0.006 0.000 1.095 20 L CA 1.508 56.354 54.840 0.011 0.000 0.770 20 L CB -0.600 41.467 42.059 0.014 0.000 0.914 20 L HN 0.467 nan 8.230 nan 0.000 0.439 21 E N 1.084 121.286 120.200 0.003 0.000 2.033 21 E HA -0.204 4.145 4.350 -0.001 0.000 0.199 21 E C 0.649 177.249 176.600 0.001 0.000 1.011 21 E CA 1.154 57.554 56.400 0.001 0.000 0.815 21 E CB 0.077 29.776 29.700 -0.002 0.000 0.755 21 E HN 0.511 nan 8.360 nan 0.000 0.451 25 V N 0.230 120.149 119.914 0.009 0.000 2.459 25 V HA 0.592 4.711 4.120 -0.001 0.000 0.295 25 V C -0.018 176.083 176.094 0.011 0.000 1.029 25 V CA -0.783 61.523 62.300 0.011 0.000 0.874 25 V CB 1.737 33.569 31.823 0.014 0.000 0.985 25 V HN 0.350 nan 8.190 nan 0.000 0.438 26 E N 4.629 124.836 120.200 0.011 0.000 2.299 26 E HA 0.165 4.514 4.350 -0.001 0.000 0.272 26 E C 0.886 177.494 176.600 0.013 0.000 1.043 26 E CA -0.214 56.192 56.400 0.010 0.000 0.895 26 E CB 0.975 30.680 29.700 0.009 0.000 1.011 26 E HN 0.746 nan 8.360 nan 0.000 0.432 27 L N 4.927 126.158 121.223 0.013 0.000 2.131 27 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 27 L C 2.307 179.189 176.870 0.019 0.000 1.092 27 L CA 1.365 56.215 54.840 0.017 0.000 0.759 27 L CB -0.668 41.399 42.059 0.012 0.000 0.903 27 L HN 0.535 nan 8.230 nan 0.000 0.435 28 K N 0.533 120.942 120.400 0.016 0.000 2.211 28 K HA -0.054 4.266 4.320 -0.001 0.000 0.203 28 K C 1.991 178.602 176.600 0.018 0.000 1.050 28 K CA 1.398 57.695 56.287 0.016 0.000 0.945 28 K CB -0.586 31.922 32.500 0.012 0.000 0.732 28 K HN 0.200 nan 8.250 nan 0.000 0.451 29 G N 1.700 110.510 108.800 0.017 0.000 2.551 29 G HA2 0.046 4.005 3.960 -0.001 0.000 0.216 29 G HA3 0.046 4.005 3.960 -0.001 0.000 0.216 29 G C 0.761 175.673 174.900 0.019 0.000 1.137 29 G CA 0.497 45.607 45.100 0.016 0.000 0.798 29 G HN 0.248 nan 8.290 nan 0.000 0.536 30 V N -2.773 117.155 119.914 0.024 0.000 3.302 30 V HA 0.922 5.041 4.120 -0.001 0.000 0.316 30 V C -0.203 175.913 176.094 0.038 0.000 1.111 30 V CA -0.889 61.428 62.300 0.028 0.000 1.029 30 V CB 1.444 33.285 31.823 0.029 0.000 1.170 30 V HN 0.525 nan 8.190 nan 0.000 0.452 31 A N 0.391 123.235 122.820 0.041 0.000 2.455 31 A HA 0.776 5.095 4.320 -0.001 0.000 0.300 31 A C -1.085 176.536 177.584 0.061 0.000 1.040 31 A CA -0.528 51.541 52.037 0.054 0.000 0.697 31 A CB 1.823 20.843 19.000 0.033 0.000 1.265 31 A HN 1.191 nan 8.150 nan 0.000 0.407 32 V N 2.940 122.915 119.914 0.101 0.000 2.370 32 V HA 0.321 4.440 4.120 -0.001 0.000 0.283 32 V C -0.402 175.744 176.094 0.086 0.000 1.023 32 V CA -0.459 61.906 62.300 0.109 0.000 0.857 32 V CB 1.279 33.196 31.823 0.156 0.000 0.985 32 V HN 0.782 nan 8.190 nan 0.000 0.443 33 L N 6.257 127.504 121.223 0.040 0.000 2.342 33 L HA 0.375 4.714 4.340 -0.001 0.000 0.285 33 L C -0.326 176.577 176.870 0.056 0.000 1.095 33 L CA 0.141 54.984 54.840 0.006 0.000 0.843 33 L CB 0.801 42.855 42.059 -0.009 0.000 1.201 33 L HN 0.625 nan 8.230 nan 0.000 0.445 34 L N 6.057 127.331 121.223 0.084 0.000 2.321 34 L HA 0.452 4.791 4.340 -0.001 0.000 0.272 34 L C -0.194 176.721 176.870 0.075 0.000 1.050 34 L CA 0.071 54.986 54.840 0.125 0.000 0.893 34 L CB -0.406 41.803 42.059 0.251 0.000 1.272 34 L HN 0.680 nan 8.230 nan 0.000 0.435 35 N N 4.281 123.009 118.700 0.047 0.000 2.681 35 N HA -0.250 4.490 4.740 -0.001 0.000 0.259 35 N C 0.345 175.851 175.510 -0.006 0.000 1.066 35 N CA 1.199 54.266 53.050 0.027 0.000 0.717 35 N CB -0.760 37.755 38.487 0.046 0.000 0.885 35 N HN 0.909 nan 8.380 nan 0.000 0.547 36 E N -3.029 117.152 120.200 -0.032 0.000 4.028 36 E HA -0.240 4.109 4.350 -0.001 0.000 0.343 36 E C -0.662 175.874 176.600 -0.107 0.000 0.700 36 E CA 1.159 57.525 56.400 -0.057 0.000 1.288 36 E CB -0.525 29.152 29.700 -0.038 0.000 1.677 36 E HN 0.421 nan 8.360 nan 0.000 0.424 37 E N 0.211 120.322 120.200 -0.148 0.000 2.129 37 E HA 0.576 4.925 4.350 -0.001 0.000 0.268 37 E C -0.505 175.740 176.600 -0.591 0.000 0.900 37 E CA -0.114 56.078 56.400 -0.348 0.000 0.755 37 E CB 1.507 31.038 29.700 -0.282 0.000 1.117 37 E HN 0.300 nan 8.360 nan 0.000 0.410 38 A N 4.150 126.626 122.820 -0.572 0.000 2.289 38 A HA 0.656 4.975 4.320 -0.001 0.000 0.298 38 A C -0.823 176.375 177.584 -0.643 0.000 1.208 38 A CA -0.333 51.434 52.037 -0.450 0.000 0.845 38 A CB 0.042 18.913 19.000 -0.216 0.000 1.125 38 A HN 0.393 nan 8.150 nan 0.000 0.517 39 F N 0.895 120.850 119.950 0.007 0.000 2.556 39 F HA 0.533 5.059 4.527 -0.001 0.000 0.327 39 F C 0.302 176.106 175.800 0.006 0.000 1.059 39 F CA -0.900 57.104 58.000 0.006 0.000 0.953 39 F CB 1.474 40.478 39.000 0.007 0.000 1.227 39 F HN 0.398 nan 8.300 nan 0.000 0.478 40 L N 1.160 122.518 121.223 0.225 0.000 2.436 40 L HA 0.281 4.620 4.340 -0.001 0.000 0.265 40 L C 1.619 178.555 176.870 0.111 0.000 1.168 40 L CA 0.036 54.950 54.840 0.123 0.000 0.815 40 L CB 0.977 43.088 42.059 0.087 0.000 1.109 40 L HN 0.933 nan 8.230 nan 0.000 0.462 41 G N 2.861 111.705 108.800 0.072 0.000 2.505 41 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.220 41 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.220 41 G C 1.181 176.101 174.900 0.032 0.000 1.145 41 G CA 0.732 45.863 45.100 0.052 0.000 0.761 41 G HN 0.564 nan 8.290 nan 0.000 0.571 42 L N -0.138 121.100 121.223 0.026 0.000 2.554 42 L HA 0.158 4.497 4.340 -0.001 0.000 0.226 42 L C 1.721 178.584 176.870 -0.012 0.000 1.137 42 L CA 0.420 55.263 54.840 0.006 0.000 0.863 42 L CB 0.085 42.149 42.059 0.008 0.000 0.985 42 L HN 0.301 nan 8.230 nan 0.000 0.451 43 E N -0.098 120.098 120.200 -0.006 0.000 2.624 43 E HA 0.089 4.438 4.350 -0.001 0.000 0.210 43 E C 0.078 176.532 176.600 -0.243 0.000 0.997 43 E CA -0.233 56.129 56.400 -0.063 0.000 0.999 43 E CB 0.803 30.518 29.700 0.025 0.000 1.040 43 E HN 0.208 nan 8.360 nan 0.000 0.469 44 V N -0.661 119.137 119.914 -0.194 0.000 2.924 44 V HA 0.243 4.362 4.120 -0.001 0.000 0.305 44 V C -2.257 173.617 176.094 -0.368 0.000 1.073 44 V CA -1.920 60.185 62.300 -0.325 0.000 1.098 44 V CB 0.078 31.849 31.823 -0.088 0.000 1.000 44 V HN -0.110 nan 8.190 nan 0.000 0.484 45 P HA 0.196 nan 4.420 nan 0.000 0.271 45 P C 0.020 177.236 177.300 -0.141 0.000 1.233 45 P CA -0.119 62.813 63.100 -0.279 0.000 0.789 45 P CB 0.421 31.981 31.700 -0.233 0.000 0.951 46 D N -0.181 120.158 120.400 -0.101 0.000 2.305 46 D HA -0.042 4.597 4.640 -0.001 0.000 0.206 46 D C 0.813 177.088 176.300 -0.041 0.000 0.974 46 D CA 0.474 54.438 54.000 -0.062 0.000 0.871 46 D CB 0.017 40.786 40.800 -0.052 0.000 0.947 46 D HN 0.238 nan 8.370 nan 0.000 0.516 47 R N 2.506 122.983 120.500 -0.039 0.000 2.486 47 R HA 0.026 4.365 4.340 -0.001 0.000 0.303 47 R C -2.507 173.787 176.300 -0.010 0.000 0.958 47 R CA -0.813 55.276 56.100 -0.018 0.000 1.077 47 R CB 0.010 30.304 30.300 -0.010 0.000 0.921 47 R HN -0.107 nan 8.270 nan 0.000 0.406 48 P HA 0.021 nan 4.420 nan 0.000 0.269 48 P C -0.232 177.072 177.300 0.007 0.000 1.215 48 P CA -0.165 62.934 63.100 -0.002 0.000 0.780 48 P CB 0.467 32.165 31.700 -0.003 0.000 0.898 49 L N 2.818 124.045 121.223 0.008 0.000 2.397 49 L HA 0.245 4.584 4.340 -0.001 0.000 0.271 49 L C 1.018 177.896 176.870 0.015 0.000 1.148 49 L CA 0.134 54.984 54.840 0.016 0.000 0.825 49 L CB 0.284 42.351 42.059 0.015 0.000 1.117 49 L HN 0.376 nan 8.230 nan 0.000 0.456 50 R N 1.293 121.807 120.500 0.024 0.000 2.807 50 R HA 0.262 4.602 4.340 -0.001 0.000 0.276 50 R C -0.906 175.412 176.300 0.030 0.000 0.979 50 R CA -1.023 55.090 56.100 0.023 0.000 0.928 50 R CB 1.315 31.631 30.300 0.027 0.000 1.191 50 R HN 0.525 nan 8.270 nan 0.000 0.471 51 D N 0.822 121.235 120.400 0.023 0.000 2.531 51 D HA -0.038 4.601 4.640 -0.001 0.000 0.239 51 D C 0.652 176.991 176.300 0.065 0.000 1.144 51 D CA 2.165 56.184 54.000 0.030 0.000 0.869 51 D CB 0.682 41.495 40.800 0.021 0.000 1.160 51 D HN 0.747 nan 8.370 nan 0.000 0.484 52 G N 4.084 112.950 108.800 0.110 0.000 2.307 52 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.210 52 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.210 52 G C 0.120 175.120 174.900 0.166 0.000 1.005 52 G CA -0.056 45.135 45.100 0.151 0.000 0.634 52 G HN 0.618 nan 8.290 nan 0.000 0.496 53 D N 0.882 121.360 120.400 0.130 0.000 2.458 53 D HA 0.375 5.014 4.640 -0.001 0.000 0.243 53 D C 0.181 176.588 176.300 0.179 0.000 1.146 53 D CA 0.502 54.575 54.000 0.122 0.000 0.877 53 D CB 1.882 42.736 40.800 0.089 0.000 1.176 53 D HN 0.139 nan 8.370 nan 0.000 0.461 54 V N 4.040 124.042 119.914 0.146 0.000 2.293 54 V HA 0.132 4.251 4.120 -0.001 0.000 0.275 54 V C 0.258 176.420 176.094 0.114 0.000 1.021 54 V CA -0.645 61.749 62.300 0.156 0.000 0.815 54 V CB 1.484 33.349 31.823 0.069 0.000 1.025 54 V HN 0.219 nan 8.190 nan 0.000 0.448 55 V N 4.567 124.558 119.914 0.129 0.000 2.481 55 V HA 0.561 4.680 4.120 -0.001 0.000 0.286 55 V C -0.097 176.049 176.094 0.086 0.000 1.042 55 V CA -0.578 61.781 62.300 0.098 0.000 0.928 55 V CB 1.897 33.773 31.823 0.089 0.000 0.986 55 V HN 0.719 nan 8.190 nan 0.000 0.462 56 E N 3.071 123.310 120.200 0.066 0.000 2.255 56 E HA 0.368 4.717 4.350 -0.001 0.000 0.256 56 E C -1.315 175.313 176.600 0.048 0.000 0.887 56 E CA -0.430 56.001 56.400 0.051 0.000 0.782 56 E CB 2.159 31.878 29.700 0.033 0.000 1.214 56 E HN 0.394 nan 8.360 nan 0.000 0.417 57 V N 3.707 123.648 119.914 0.046 0.000 2.348 57 V HA 0.342 4.461 4.120 -0.001 0.000 0.270 57 V C 0.491 176.605 176.094 0.032 0.000 1.037 57 V CA -0.687 61.638 62.300 0.042 0.000 0.872 57 V CB 0.947 32.794 31.823 0.040 0.000 1.002 57 V HN 0.450 nan 8.190 nan 0.000 0.464 58 V N 2.424 122.355 119.914 0.029 0.000 3.074 58 V HA 1.115 5.234 4.120 -0.001 0.000 0.314 58 V C -0.166 175.940 176.094 0.020 0.000 1.117 58 V CA -0.439 61.874 62.300 0.021 0.000 1.014 58 V CB 1.943 33.775 31.823 0.015 0.000 1.057 58 V HN 1.064 nan 8.190 nan 0.000 0.438 59 A N 1.709 124.538 122.820 0.015 0.000 2.567 59 A HA 0.879 5.198 4.320 -0.001 0.000 0.289 59 A C -0.921 176.669 177.584 0.010 0.000 1.177 59 A CA -0.963 51.083 52.037 0.014 0.000 0.694 59 A CB 1.259 20.268 19.000 0.014 0.000 1.292 59 A HN 1.020 nan 8.150 nan 0.000 0.425 63 G N 0.105 108.906 108.800 0.002 0.000 2.559 63 G HA2 0.819 4.778 3.960 -0.001 0.000 0.291 63 G HA3 0.819 4.778 3.960 -0.001 0.000 0.291 63 G C -1.249 173.651 174.900 0.000 0.000 1.424 63 G CA -0.139 44.962 45.100 0.001 0.000 0.786 63 G HN 0.831 nan 8.290 nan 0.000 0.485 64 G N 0.000 108.800 108.800 -0.000 0.000 5.446 64 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 64 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 64 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 64 G HN 0.000 nan 8.290 nan 0.000 0.925