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 2x7l_1_O DATA FIRST_RESID 9 DATA SEQUENCE DEDLLKAVRL IKFLYQSNPP PNPEGTRQAR RNRRRRWRER QRQIHSISER DATA SEQUENCE ILSTYLG 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.307 176.300 0.011 0.000 2.045 9 D CA 0.000 54.014 54.000 0.024 0.000 0.868 9 D CB 0.000 40.834 40.800 0.057 0.000 0.688 10 E N 1.707 121.917 120.200 0.015 0.000 2.095 10 E HA -0.270 4.080 4.350 -0.000 0.000 0.212 10 E C 0.884 177.486 176.600 0.004 0.000 1.044 10 E CA 2.099 58.504 56.400 0.008 0.000 0.857 10 E CB -0.156 29.553 29.700 0.016 0.000 0.764 10 E HN 0.548 nan 8.360 nan 0.000 0.462 11 D N -0.190 120.236 120.400 0.043 0.000 2.106 11 D HA -0.153 4.486 4.640 -0.000 0.000 0.191 11 D C 1.783 178.039 176.300 -0.073 0.000 0.997 11 D CA 0.877 54.925 54.000 0.080 0.000 0.834 11 D CB -0.289 40.657 40.800 0.243 0.000 0.956 11 D HN 0.066 nan 8.370 nan 0.000 0.448 12 L N 0.317 121.427 121.223 -0.189 0.000 2.017 12 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 12 L C 1.959 178.652 176.870 -0.296 0.000 1.073 12 L CA 1.467 55.996 54.840 -0.519 0.000 0.745 12 L CB -0.630 41.224 42.059 -0.342 0.000 0.894 12 L HN 0.093 nan 8.230 nan 0.000 0.432 13 L N -0.430 120.706 121.223 -0.145 0.000 2.012 13 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 13 L C 2.687 179.509 176.870 -0.080 0.000 1.073 13 L CA 1.895 56.681 54.840 -0.090 0.000 0.748 13 L CB -0.846 41.182 42.059 -0.051 0.000 0.891 13 L HN 0.275 nan 8.230 nan 0.000 0.431 14 K N 0.049 120.407 120.400 -0.069 0.000 2.063 14 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 14 K C 2.167 178.739 176.600 -0.048 0.000 1.048 14 K CA 1.420 57.681 56.287 -0.043 0.000 0.928 14 K CB -0.119 32.369 32.500 -0.019 0.000 0.713 14 K HN 0.323 nan 8.250 nan 0.000 0.442 15 A N 0.537 123.294 122.820 -0.107 0.000 1.902 15 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 15 A C 2.234 179.770 177.584 -0.079 0.000 1.181 15 A CA 1.554 53.524 52.037 -0.110 0.000 0.623 15 A CB -0.557 18.260 19.000 -0.306 0.000 0.818 15 A HN 0.149 nan 8.150 nan 0.000 0.443 16 V N -0.055 119.794 119.914 -0.108 0.000 2.307 16 V HA -0.262 3.857 4.120 -0.000 0.000 0.245 16 V C 2.576 178.674 176.094 0.006 0.000 1.045 16 V CA 2.190 64.459 62.300 -0.052 0.000 1.024 16 V CB -0.897 30.883 31.823 -0.073 0.000 0.651 16 V HN 0.513 nan 8.190 nan 0.000 0.449 17 R N -0.437 120.063 120.500 -0.001 0.000 2.117 17 R HA -0.212 4.128 4.340 -0.000 0.000 0.243 17 R C 2.244 178.592 176.300 0.079 0.000 1.143 17 R CA 1.832 57.949 56.100 0.028 0.000 0.968 17 R CB -0.561 29.739 30.300 0.001 0.000 0.863 17 R HN 0.424 nan 8.270 nan 0.000 0.444 18 L N 0.716 121.982 121.223 0.072 0.000 2.072 18 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 18 L C 1.938 178.900 176.870 0.153 0.000 1.079 18 L CA 1.546 56.465 54.840 0.131 0.000 0.752 18 L CB -0.223 41.886 42.059 0.083 0.000 0.906 18 L HN 0.088 nan 8.230 nan 0.000 0.436 19 I N -0.443 120.184 120.570 0.094 0.000 2.208 19 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 19 I C 2.560 178.786 176.117 0.183 0.000 1.097 19 I CA 1.152 62.507 61.300 0.092 0.000 1.363 19 I CB -0.432 37.623 38.000 0.090 0.000 1.051 19 I HN 0.247 nan 8.210 nan 0.000 0.413 20 K N 0.390 120.904 120.400 0.190 0.000 2.044 20 K HA -0.247 4.073 4.320 -0.000 0.000 0.210 20 K C 2.196 178.931 176.600 0.225 0.000 1.049 20 K CA 1.847 58.261 56.287 0.210 0.000 0.927 20 K CB -0.587 31.995 32.500 0.137 0.000 0.713 20 K HN 0.199 nan 8.250 nan 0.000 0.443 21 F N 1.696 121.687 119.950 0.067 0.000 2.161 21 F HA -0.191 4.337 4.527 0.000 0.000 0.300 21 F C 1.977 177.798 175.800 0.035 0.000 1.089 21 F CA 1.176 59.203 58.000 0.046 0.000 1.282 21 F CB -0.349 38.664 39.000 0.022 0.000 1.010 21 F HN -0.044 nan 8.300 nan 0.000 0.485 22 L N -1.370 119.744 121.223 -0.181 0.000 2.275 22 L HA -0.211 4.129 4.340 -0.000 0.000 0.215 22 L C 1.932 178.605 176.870 -0.328 0.000 1.119 22 L CA 1.011 55.646 54.840 -0.342 0.000 0.790 22 L CB -0.643 41.249 42.059 -0.277 0.000 0.919 22 L HN 0.120 nan 8.230 nan 0.000 0.443 23 Y N -0.788 119.449 120.300 -0.105 0.000 2.314 23 Y HA -0.113 4.436 4.550 -0.001 0.000 0.294 23 Y C 2.620 178.513 175.900 -0.012 0.000 1.119 23 Y CA 0.779 58.855 58.100 -0.041 0.000 1.179 23 Y CB -0.163 38.294 38.460 -0.005 0.000 1.025 23 Y HN 0.138 nan 8.280 nan 0.000 0.541 24 Q N -0.202 119.658 119.800 0.101 0.000 2.084 24 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 24 Q C 0.701 176.689 176.000 -0.021 0.000 0.978 24 Q CA 1.106 56.946 55.803 0.062 0.000 0.844 24 Q CB -0.157 28.637 28.738 0.093 0.000 0.898 24 Q HN 0.221 nan 8.270 nan 0.000 0.426 25 S N 1.168 116.735 115.700 -0.221 0.000 2.593 25 S HA 0.089 4.558 4.470 -0.000 0.000 0.269 25 S C -0.094 174.460 174.600 -0.076 0.000 1.334 25 S CA -0.419 57.638 58.200 -0.240 0.000 1.015 25 S CB 0.473 63.346 63.200 -0.544 0.000 0.912 25 S HN 0.471 nan 8.310 nan 0.000 0.541 26 N N -0.351 118.355 118.700 0.010 0.000 2.696 26 N HA -0.133 4.606 4.740 -0.000 0.000 0.256 26 N C -2.860 172.918 175.510 0.446 0.000 1.031 26 N CA 0.285 53.427 53.050 0.153 0.000 0.730 26 N CB -1.379 37.108 38.487 0.001 0.000 0.894 26 N HN 0.363 nan 8.380 nan 0.000 0.544 27 P HA 0.417 nan 4.420 nan 0.000 0.321 27 P C -2.477 174.783 177.300 -0.067 0.000 1.304 27 P CA -1.180 62.093 63.100 0.288 0.000 0.759 27 P CB 0.047 31.810 31.700 0.106 0.000 1.385 28 P HA 0.018 nan 4.420 nan 0.000 0.267 28 P C -1.696 175.291 177.300 -0.521 0.000 1.201 28 P CA -0.379 62.224 63.100 -0.827 0.000 0.775 28 P CB -0.999 30.404 31.700 -0.494 0.000 0.854 29 P HA -0.128 nan 4.420 nan 0.000 0.207 29 P C 0.784 178.004 177.300 -0.134 0.000 1.072 29 P CA 1.291 64.256 63.100 -0.225 0.000 0.798 29 P CB 0.064 31.666 31.700 -0.165 0.000 0.570 30 N N -0.977 117.663 118.700 -0.100 0.000 2.765 30 N HA 0.154 4.893 4.740 -0.000 0.000 0.230 30 N C -1.473 173.997 175.510 -0.067 0.000 1.022 30 N CA 0.163 53.173 53.050 -0.066 0.000 1.106 30 N CB -1.694 36.769 38.487 -0.040 0.000 1.527 30 N HN 0.360 nan 8.380 nan 0.000 0.507 31 P HA 0.449 nan 4.420 nan 0.000 0.292 31 P C -1.196 176.082 177.300 -0.036 0.000 1.283 31 P CA 0.023 63.090 63.100 -0.056 0.000 0.835 31 P CB 1.872 33.536 31.700 -0.060 0.000 1.017 32 E N -0.073 120.109 120.200 -0.029 0.000 2.256 32 E HA 0.547 4.897 4.350 -0.000 0.000 0.268 32 E C -0.417 176.174 176.600 -0.014 0.000 0.877 32 E CA -0.834 55.555 56.400 -0.018 0.000 0.757 32 E CB 2.025 31.717 29.700 -0.014 0.000 1.183 32 E HN 0.622 nan 8.360 nan 0.000 0.418 33 G N 1.656 110.449 108.800 -0.011 0.000 2.338 33 G HA2 0.549 4.509 3.960 -0.000 0.000 0.298 33 G HA3 0.549 4.509 3.960 -0.000 0.000 0.298 33 G C -0.605 174.292 174.900 -0.005 0.000 1.140 33 G CA -0.210 44.885 45.100 -0.008 0.000 0.860 33 G HN 0.409 nan 8.290 nan 0.000 0.470 34 T N -0.427 114.125 114.554 -0.003 0.000 3.393 34 T HA 0.319 4.669 4.350 -0.000 0.000 0.359 34 T C -0.305 174.396 174.700 0.001 0.000 1.380 34 T CA -1.114 60.986 62.100 -0.000 0.000 1.132 34 T CB 1.087 69.956 68.868 0.001 0.000 1.284 34 T HN 0.663 nan 8.240 nan 0.000 0.477 35 R N 2.456 122.956 120.500 0.001 0.000 2.501 35 R HA 0.025 4.365 4.340 -0.000 0.000 0.319 35 R C 0.961 177.263 176.300 0.004 0.000 0.913 35 R CA 0.612 56.713 56.100 0.002 0.000 1.104 35 R CB -0.208 30.093 30.300 0.002 0.000 0.901 35 R HN 0.890 nan 8.270 nan 0.000 0.407 36 Q N 0.421 120.224 119.800 0.005 0.000 2.152 36 Q HA -0.361 3.979 4.340 -0.000 0.000 0.151 36 Q C 1.205 177.210 176.000 0.008 0.000 0.711 36 Q CA 1.785 57.592 55.803 0.007 0.000 1.423 36 Q CB -1.059 27.683 28.738 0.006 0.000 1.466 36 Q HN 0.854 nan 8.270 nan 0.000 0.901 37 A N 0.358 123.182 122.820 0.007 0.000 2.072 37 A HA -0.039 4.280 4.320 -0.000 0.000 0.216 37 A C 1.725 179.315 177.584 0.009 0.000 1.156 37 A CA 1.125 53.167 52.037 0.009 0.000 0.701 37 A CB -0.261 18.742 19.000 0.007 0.000 0.816 37 A HN 0.349 nan 8.150 nan 0.000 0.458 38 R N -0.269 120.235 120.500 0.006 0.000 2.062 38 R HA -0.071 4.269 4.340 -0.000 0.000 0.229 38 R C 1.984 178.290 176.300 0.010 0.000 1.128 38 R CA 1.379 57.482 56.100 0.004 0.000 0.960 38 R CB -0.146 30.154 30.300 -0.001 0.000 0.855 38 R HN 0.372 nan 8.270 nan 0.000 0.432 39 R N 0.228 120.736 120.500 0.013 0.000 2.235 39 R HA -0.038 4.301 4.340 -0.000 0.000 0.213 39 R C 1.802 178.119 176.300 0.027 0.000 1.059 39 R CA 1.180 57.292 56.100 0.019 0.000 0.997 39 R CB -0.436 29.874 30.300 0.016 0.000 0.884 39 R HN 0.364 nan 8.270 nan 0.000 0.462 40 N N 0.962 119.676 118.700 0.025 0.000 2.120 40 N HA -0.149 4.590 4.740 -0.000 0.000 0.188 40 N C 1.413 176.948 175.510 0.043 0.000 1.024 40 N CA 1.282 54.349 53.050 0.028 0.000 0.852 40 N CB 0.140 38.640 38.487 0.022 0.000 1.003 40 N HN 0.052 nan 8.380 nan 0.000 0.424 41 R N -0.252 120.276 120.500 0.047 0.000 2.193 41 R HA 0.162 4.502 4.340 -0.000 0.000 0.213 41 R C 2.187 178.556 176.300 0.115 0.000 1.055 41 R CA 0.505 56.649 56.100 0.074 0.000 0.995 41 R CB 0.037 30.370 30.300 0.055 0.000 0.893 41 R HN 0.249 nan 8.270 nan 0.000 0.459 42 R N 0.406 120.960 120.500 0.090 0.000 2.070 42 R HA -0.114 4.226 4.340 -0.000 0.000 0.233 42 R C 2.187 178.566 176.300 0.130 0.000 1.137 42 R CA 1.619 57.789 56.100 0.117 0.000 0.945 42 R CB -0.239 30.104 30.300 0.072 0.000 0.845 42 R HN 0.191 nan 8.270 nan 0.000 0.430 43 R N 0.158 120.707 120.500 0.081 0.000 2.096 43 R HA -0.186 4.154 4.340 -0.000 0.000 0.240 43 R C 2.449 178.785 176.300 0.059 0.000 1.139 43 R CA 1.676 57.810 56.100 0.057 0.000 0.952 43 R CB -0.402 29.920 30.300 0.037 0.000 0.854 43 R HN 0.209 nan 8.270 nan 0.000 0.436 44 R N -0.131 120.417 120.500 0.078 0.000 2.070 44 R HA -0.189 4.150 4.340 -0.000 0.000 0.233 44 R C 1.976 178.331 176.300 0.091 0.000 1.137 44 R CA 1.776 57.921 56.100 0.074 0.000 0.945 44 R CB -0.318 30.035 30.300 0.087 0.000 0.845 44 R HN 0.298 nan 8.270 nan 0.000 0.430 45 W N 1.258 122.557 121.300 -0.002 0.000 2.436 45 W HA -0.024 4.636 4.660 -0.001 0.000 0.284 45 W C 2.104 178.628 176.519 0.008 0.000 1.225 45 W CA 1.146 58.492 57.345 0.002 0.000 1.271 45 W CB 0.102 29.566 29.460 0.005 0.000 1.114 45 W HN 0.034 nan 8.180 nan 0.000 0.559 46 R N 0.069 120.633 120.500 0.107 0.000 2.070 46 R HA -0.162 4.178 4.340 -0.000 0.000 0.233 46 R C 2.019 178.247 176.300 -0.119 0.000 1.137 46 R CA 1.932 58.034 56.100 0.003 0.000 0.945 46 R CB -0.678 29.658 30.300 0.059 0.000 0.845 46 R HN 0.234 nan 8.270 nan 0.000 0.430 47 E N 0.002 120.154 120.200 -0.080 0.000 2.070 47 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 47 E C 2.082 178.587 176.600 -0.158 0.000 1.004 47 E CA 1.431 57.776 56.400 -0.092 0.000 0.805 47 E CB -0.064 29.604 29.700 -0.054 0.000 0.744 47 E HN 0.041 nan 8.360 nan 0.000 0.451 48 R N 0.887 121.248 120.500 -0.232 0.000 2.073 48 R HA -0.128 4.211 4.340 -0.000 0.000 0.234 48 R C 2.220 178.271 176.300 -0.414 0.000 1.134 48 R CA 1.599 57.512 56.100 -0.311 0.000 0.952 48 R CB -0.313 29.785 30.300 -0.336 0.000 0.850 48 R HN 0.125 nan 8.270 nan 0.000 0.433 49 Q N 0.100 119.537 119.800 -0.605 0.000 2.119 49 Q HA -0.087 4.253 4.340 -0.000 0.000 0.201 49 Q C 2.092 177.973 176.000 -0.198 0.000 0.972 49 Q CA 1.430 56.928 55.803 -0.509 0.000 0.847 49 Q CB 0.013 28.303 28.738 -0.746 0.000 0.903 49 Q HN 0.315 nan 8.270 nan 0.000 0.433 50 R N 0.086 120.488 120.500 -0.164 0.000 2.105 50 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 50 R C 2.367 178.640 176.300 -0.045 0.000 1.135 50 R CA 1.645 57.695 56.100 -0.083 0.000 0.967 50 R CB -0.141 30.106 30.300 -0.089 0.000 0.861 50 R HN 0.333 nan 8.270 nan 0.000 0.442 51 Q N 0.718 120.460 119.800 -0.095 0.000 1.965 51 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 51 Q C 2.115 178.057 176.000 -0.097 0.000 0.981 51 Q CA 1.647 57.397 55.803 -0.089 0.000 0.834 51 Q CB -0.073 28.595 28.738 -0.116 0.000 0.900 51 Q HN 0.305 nan 8.270 nan 0.000 0.426 52 I N 0.069 120.526 120.570 -0.188 0.000 2.185 52 I HA -0.366 3.804 4.170 -0.000 0.000 0.246 52 I C 2.346 178.343 176.117 -0.201 0.000 1.088 52 I CA 1.793 62.909 61.300 -0.307 0.000 1.347 52 I CB -0.532 37.111 38.000 -0.595 0.000 1.041 52 I HN 0.393 nan 8.210 nan 0.000 0.415 53 H N 0.906 119.907 119.070 -0.115 0.000 2.251 53 H HA -0.239 4.317 4.556 -0.000 0.000 0.294 53 H C 2.570 177.903 175.328 0.009 0.000 1.078 53 H CA 2.732 58.800 56.048 0.034 0.000 1.246 53 H CB -0.057 29.727 29.762 0.037 0.000 1.358 53 H HN 0.404 nan 8.280 nan 0.000 0.488 54 S N -0.252 115.539 115.700 0.152 0.000 2.382 54 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 54 S C 2.223 176.839 174.600 0.027 0.000 1.027 54 S CA 1.477 59.729 58.200 0.087 0.000 0.991 54 S CB -0.623 62.607 63.200 0.051 0.000 0.823 54 S HN 0.490 nan 8.310 nan 0.000 0.469 55 I N 1.836 122.397 120.570 -0.014 0.000 2.163 55 I HA -0.142 4.027 4.170 -0.000 0.000 0.240 55 I C 2.841 178.949 176.117 -0.015 0.000 1.081 55 I CA 1.404 62.688 61.300 -0.027 0.000 1.353 55 I CB -0.743 37.220 38.000 -0.061 0.000 1.054 55 I HN 0.309 nan 8.210 nan 0.000 0.407 56 S N 0.149 115.826 115.700 -0.038 0.000 2.368 56 S HA -0.251 4.219 4.470 -0.000 0.000 0.225 56 S C 1.914 176.520 174.600 0.010 0.000 1.030 56 S CA 1.531 59.724 58.200 -0.011 0.000 0.999 56 S CB -0.389 62.813 63.200 0.004 0.000 0.844 56 S HN 0.448 nan 8.310 nan 0.000 0.459 57 E N 1.174 121.373 120.200 -0.003 0.000 2.048 57 E HA -0.249 4.101 4.350 -0.000 0.000 0.202 57 E C 2.314 178.939 176.600 0.042 0.000 1.021 57 E CA 1.319 57.732 56.400 0.021 0.000 0.825 57 E CB -0.048 29.688 29.700 0.060 0.000 0.756 57 E HN 0.355 nan 8.360 nan 0.000 0.454 58 R N -0.053 120.471 120.500 0.040 0.000 2.073 58 R HA -0.104 4.235 4.340 -0.000 0.000 0.234 58 R C 2.535 178.871 176.300 0.061 0.000 1.134 58 R CA 1.660 57.784 56.100 0.040 0.000 0.952 58 R CB -0.320 29.996 30.300 0.026 0.000 0.850 58 R HN 0.300 nan 8.270 nan 0.000 0.433 59 I N 0.590 121.206 120.570 0.076 0.000 2.163 59 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 59 I C 2.098 178.370 176.117 0.258 0.000 1.085 59 I CA 1.396 62.782 61.300 0.144 0.000 1.347 59 I CB -0.293 37.779 38.000 0.119 0.000 1.044 59 I HN 0.139 nan 8.210 nan 0.000 0.408 60 L N 0.347 121.672 121.223 0.171 0.000 2.044 60 L HA -0.162 4.178 4.340 -0.000 0.000 0.205 60 L C 2.852 179.845 176.870 0.205 0.000 1.075 60 L CA 1.516 56.468 54.840 0.186 0.000 0.747 60 L CB -0.670 41.430 42.059 0.069 0.000 0.903 60 L HN 0.349 nan 8.230 nan 0.000 0.435 61 S N -0.742 115.028 115.700 0.117 0.000 2.423 61 S HA -0.252 4.217 4.470 -0.000 0.000 0.238 61 S C 1.982 176.618 174.600 0.059 0.000 1.028 61 S CA 1.780 60.026 58.200 0.076 0.000 1.000 61 S CB -1.168 62.060 63.200 0.048 0.000 0.797 61 S HN 0.618 nan 8.310 nan 0.000 0.487 62 T N -2.458 112.123 114.554 0.046 0.000 3.035 62 T HA 0.028 4.378 4.350 -0.000 0.000 0.268 62 T C 1.020 175.607 174.700 -0.188 0.000 1.109 62 T CA 0.478 62.519 62.100 -0.098 0.000 1.119 62 T CB -0.723 68.033 68.868 -0.187 0.000 0.900 62 T HN 0.582 nan 8.240 nan 0.000 0.503 63 Y N 0.948 121.251 120.300 0.004 0.000 2.583 63 Y HA 0.520 5.070 4.550 -0.000 0.000 0.294 63 Y C 1.209 177.111 175.900 0.004 0.000 1.170 63 Y CA -0.656 57.447 58.100 0.004 0.000 1.265 63 Y CB -0.153 38.310 38.460 0.005 0.000 1.119 63 Y HN 0.204 nan 8.280 nan 0.000 0.522 64 L N -2.310 118.973 121.223 0.100 0.000 3.609 64 L HA 0.790 5.130 4.340 -0.000 0.000 0.177 64 L C 0.837 177.725 176.870 0.030 0.000 1.172 64 L CA -0.089 54.790 54.840 0.066 0.000 0.849 64 L CB -0.025 42.072 42.059 0.063 0.000 1.539 64 L HN -0.045 nan 8.230 nan 0.000 0.623 65 G N 0.000 108.812 108.800 0.021 0.000 5.446 65 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 65 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 65 G CA 0.000 45.105 45.100 0.009 0.000 0.502 65 G HN 0.000 nan 8.290 nan 0.000 0.925