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_N 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 0.000 176.305 176.300 0.008 0.000 2.045 9 D CA 0.000 54.013 54.000 0.022 0.000 0.868 9 D CB 0.000 40.833 40.800 0.055 0.000 0.688 10 E N 1.688 121.895 120.200 0.012 0.000 2.095 10 E HA -0.265 4.085 4.350 -0.000 0.000 0.212 10 E C 0.878 177.477 176.600 -0.001 0.000 1.044 10 E CA 2.082 58.485 56.400 0.005 0.000 0.857 10 E CB -0.136 29.572 29.700 0.013 0.000 0.764 10 E HN 0.548 nan 8.360 nan 0.000 0.462 11 D N -0.174 120.247 120.400 0.036 0.000 2.106 11 D HA -0.157 4.483 4.640 -0.000 0.000 0.191 11 D C 1.781 178.026 176.300 -0.093 0.000 0.997 11 D CA 0.880 54.921 54.000 0.069 0.000 0.834 11 D CB -0.290 40.651 40.800 0.234 0.000 0.956 11 D HN 0.061 nan 8.370 nan 0.000 0.448 12 L N 0.340 121.438 121.223 -0.208 0.000 2.012 12 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 12 L C 1.970 178.657 176.870 -0.306 0.000 1.073 12 L CA 1.496 56.017 54.840 -0.532 0.000 0.748 12 L CB -0.656 41.201 42.059 -0.337 0.000 0.891 12 L HN 0.099 nan 8.230 nan 0.000 0.431 13 L N -0.443 120.688 121.223 -0.152 0.000 2.013 13 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 13 L C 2.690 179.509 176.870 -0.085 0.000 1.073 13 L CA 1.915 56.698 54.840 -0.095 0.000 0.753 13 L CB -0.825 41.201 42.059 -0.054 0.000 0.890 13 L HN 0.276 nan 8.230 nan 0.000 0.432 14 K N -0.047 120.307 120.400 -0.076 0.000 2.057 14 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 14 K C 2.173 178.741 176.600 -0.052 0.000 1.049 14 K CA 1.382 57.640 56.287 -0.048 0.000 0.931 14 K CB -0.121 32.365 32.500 -0.024 0.000 0.714 14 K HN 0.324 nan 8.250 nan 0.000 0.440 15 A N 0.526 123.278 122.820 -0.113 0.000 1.902 15 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 15 A C 2.224 179.761 177.584 -0.078 0.000 1.181 15 A CA 1.558 53.527 52.037 -0.112 0.000 0.623 15 A CB -0.553 18.261 19.000 -0.309 0.000 0.818 15 A HN 0.144 nan 8.150 nan 0.000 0.443 16 V N -0.072 119.776 119.914 -0.109 0.000 2.307 16 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 16 V C 2.563 178.661 176.094 0.008 0.000 1.045 16 V CA 2.162 64.432 62.300 -0.050 0.000 1.024 16 V CB -0.911 30.870 31.823 -0.070 0.000 0.651 16 V HN 0.507 nan 8.190 nan 0.000 0.449 17 R N -0.401 120.098 120.500 -0.000 0.000 2.117 17 R HA -0.205 4.135 4.340 -0.000 0.000 0.243 17 R C 2.251 178.599 176.300 0.081 0.000 1.143 17 R CA 1.814 57.931 56.100 0.029 0.000 0.968 17 R CB -0.548 29.752 30.300 -0.001 0.000 0.863 17 R HN 0.435 nan 8.270 nan 0.000 0.444 18 L N 0.700 121.966 121.223 0.072 0.000 2.044 18 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 18 L C 1.935 178.898 176.870 0.155 0.000 1.075 18 L CA 1.562 56.481 54.840 0.132 0.000 0.747 18 L CB -0.229 41.880 42.059 0.085 0.000 0.903 18 L HN 0.083 nan 8.230 nan 0.000 0.435 19 I N -0.376 120.251 120.570 0.095 0.000 2.208 19 I HA -0.303 3.866 4.170 -0.000 0.000 0.245 19 I C 2.599 178.825 176.117 0.181 0.000 1.097 19 I CA 1.318 62.671 61.300 0.088 0.000 1.363 19 I CB -0.423 37.630 38.000 0.088 0.000 1.051 19 I HN 0.278 nan 8.210 nan 0.000 0.413 20 K N 0.304 120.823 120.400 0.198 0.000 2.032 20 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 20 K C 2.232 178.973 176.600 0.235 0.000 1.048 20 K CA 1.873 58.292 56.287 0.221 0.000 0.927 20 K CB -0.386 32.199 32.500 0.142 0.000 0.712 20 K HN 0.183 nan 8.250 nan 0.000 0.441 21 F N 1.719 121.712 119.950 0.072 0.000 2.161 21 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 21 F C 1.855 177.681 175.800 0.043 0.000 1.089 21 F CA 1.185 59.216 58.000 0.051 0.000 1.282 21 F CB -0.296 38.719 39.000 0.025 0.000 1.010 21 F HN -0.043 nan 8.300 nan 0.000 0.485 22 L N -1.350 119.782 121.223 -0.152 0.000 2.275 22 L HA -0.211 4.129 4.340 -0.000 0.000 0.215 22 L C 1.918 178.615 176.870 -0.288 0.000 1.119 22 L CA 1.018 55.670 54.840 -0.312 0.000 0.790 22 L CB -0.632 41.274 42.059 -0.255 0.000 0.919 22 L HN 0.121 nan 8.230 nan 0.000 0.443 23 Y N -0.823 119.420 120.300 -0.094 0.000 2.347 23 Y HA -0.107 4.443 4.550 -0.000 0.000 0.294 23 Y C 2.614 178.512 175.900 -0.003 0.000 1.117 23 Y CA 0.758 58.839 58.100 -0.032 0.000 1.184 23 Y CB -0.143 38.319 38.460 0.004 0.000 1.047 23 Y HN 0.137 nan 8.280 nan 0.000 0.546 24 Q N -0.224 119.644 119.800 0.113 0.000 2.084 24 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 24 Q C 0.682 176.672 176.000 -0.017 0.000 0.978 24 Q CA 1.050 56.895 55.803 0.069 0.000 0.844 24 Q CB -0.132 28.667 28.738 0.103 0.000 0.898 24 Q HN 0.218 nan 8.270 nan 0.000 0.426 25 S N 1.163 116.731 115.700 -0.220 0.000 2.603 25 S HA 0.094 4.564 4.470 -0.000 0.000 0.268 25 S C -0.095 174.462 174.600 -0.072 0.000 1.317 25 S CA -0.446 57.609 58.200 -0.243 0.000 1.012 25 S CB 0.497 63.369 63.200 -0.547 0.000 0.926 25 S HN 0.467 nan 8.310 nan 0.000 0.539 26 N N -0.315 118.393 118.700 0.013 0.000 2.696 26 N HA -0.134 4.606 4.740 -0.000 0.000 0.256 26 N C -2.862 172.924 175.510 0.459 0.000 1.031 26 N CA 0.281 53.425 53.050 0.158 0.000 0.730 26 N CB -1.371 37.119 38.487 0.005 0.000 0.894 26 N HN 0.361 nan 8.380 nan 0.000 0.544 27 P HA 0.406 nan 4.420 nan 0.000 0.317 27 P C -2.475 174.791 177.300 -0.057 0.000 1.307 27 P CA -1.151 62.124 63.100 0.291 0.000 0.749 27 P CB 0.004 31.768 31.700 0.106 0.000 1.377 28 P HA 0.016 nan 4.420 nan 0.000 0.267 28 P C -1.694 175.304 177.300 -0.504 0.000 1.201 28 P CA -0.378 62.239 63.100 -0.805 0.000 0.775 28 P CB -0.985 30.427 31.700 -0.480 0.000 0.854 29 P HA -0.139 nan 4.420 nan 0.000 0.209 29 P C 0.792 178.015 177.300 -0.129 0.000 1.053 29 P CA 1.332 64.301 63.100 -0.218 0.000 0.855 29 P CB 0.059 31.663 31.700 -0.160 0.000 0.566 30 N N -0.988 117.653 118.700 -0.098 0.000 2.765 30 N HA 0.152 4.892 4.740 -0.000 0.000 0.230 30 N C -1.466 174.004 175.510 -0.067 0.000 1.022 30 N CA 0.168 53.178 53.050 -0.065 0.000 1.106 30 N CB -1.697 36.766 38.487 -0.040 0.000 1.527 30 N HN 0.359 nan 8.380 nan 0.000 0.507 31 P HA 0.444 nan 4.420 nan 0.000 0.292 31 P C -1.186 176.092 177.300 -0.037 0.000 1.283 31 P CA 0.032 63.098 63.100 -0.057 0.000 0.835 31 P CB 1.856 33.519 31.700 -0.061 0.000 1.017 32 E N -0.056 120.126 120.200 -0.029 0.000 2.234 32 E HA 0.546 4.896 4.350 -0.000 0.000 0.266 32 E C -0.391 176.201 176.600 -0.014 0.000 0.877 32 E CA -0.835 55.554 56.400 -0.019 0.000 0.758 32 E CB 2.005 31.697 29.700 -0.014 0.000 1.170 32 E HN 0.621 nan 8.360 nan 0.000 0.415 33 G N 1.650 110.443 108.800 -0.012 0.000 2.338 33 G HA2 0.538 4.498 3.960 -0.000 0.000 0.298 33 G HA3 0.538 4.498 3.960 -0.000 0.000 0.298 33 G C -0.606 174.291 174.900 -0.005 0.000 1.140 33 G CA -0.216 44.879 45.100 -0.009 0.000 0.860 33 G HN 0.409 nan 8.290 nan 0.000 0.470 34 T N -0.332 114.220 114.554 -0.003 0.000 3.579 34 T HA 0.319 4.669 4.350 -0.000 0.000 0.360 34 T C -0.292 174.408 174.700 0.000 0.000 1.285 34 T CA -1.079 61.021 62.100 -0.001 0.000 1.127 34 T CB 1.102 69.971 68.868 0.000 0.000 1.244 34 T HN 0.637 nan 8.240 nan 0.000 0.476 35 R N 2.425 122.926 120.500 0.001 0.000 2.501 35 R HA 0.043 4.383 4.340 -0.000 0.000 0.319 35 R C 0.957 177.259 176.300 0.003 0.000 0.913 35 R CA 0.641 56.742 56.100 0.001 0.000 1.104 35 R CB -0.148 30.153 30.300 0.001 0.000 0.901 35 R HN 0.892 nan 8.270 nan 0.000 0.407 36 Q N 0.425 120.228 119.800 0.004 0.000 2.151 36 Q HA -0.357 3.983 4.340 -0.000 0.000 0.161 36 Q C 1.148 177.153 176.000 0.008 0.000 0.610 36 Q CA 1.741 57.547 55.803 0.006 0.000 1.451 36 Q CB -1.055 27.686 28.738 0.006 0.000 1.538 36 Q HN 0.847 nan 8.270 nan 0.000 0.864 37 A N 0.347 123.171 122.820 0.007 0.000 2.072 37 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 37 A C 1.713 179.303 177.584 0.009 0.000 1.156 37 A CA 1.104 53.146 52.037 0.008 0.000 0.701 37 A CB -0.250 18.753 19.000 0.006 0.000 0.816 37 A HN 0.348 nan 8.150 nan 0.000 0.458 38 R N -0.252 120.251 120.500 0.006 0.000 2.062 38 R HA -0.070 4.270 4.340 -0.000 0.000 0.229 38 R C 1.972 178.277 176.300 0.009 0.000 1.128 38 R CA 1.385 57.487 56.100 0.003 0.000 0.960 38 R CB -0.146 30.152 30.300 -0.002 0.000 0.855 38 R HN 0.370 nan 8.270 nan 0.000 0.432 39 R N 0.229 120.736 120.500 0.012 0.000 2.280 39 R HA -0.037 4.303 4.340 -0.000 0.000 0.207 39 R C 1.794 178.110 176.300 0.027 0.000 1.043 39 R CA 1.160 57.271 56.100 0.019 0.000 1.006 39 R CB -0.430 29.879 30.300 0.015 0.000 0.885 39 R HN 0.365 nan 8.270 nan 0.000 0.467 40 N N 0.972 119.687 118.700 0.024 0.000 2.120 40 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 40 N C 1.400 176.936 175.510 0.042 0.000 1.024 40 N CA 1.281 54.348 53.050 0.028 0.000 0.852 40 N CB 0.143 38.643 38.487 0.021 0.000 1.003 40 N HN 0.053 nan 8.380 nan 0.000 0.424 41 R N -0.268 120.260 120.500 0.046 0.000 2.236 41 R HA 0.164 4.504 4.340 -0.000 0.000 0.208 41 R C 2.176 178.546 176.300 0.115 0.000 1.036 41 R CA 0.486 56.630 56.100 0.073 0.000 1.001 41 R CB 0.043 30.375 30.300 0.054 0.000 0.896 41 R HN 0.250 nan 8.270 nan 0.000 0.464 42 R N 0.410 120.965 120.500 0.091 0.000 2.070 42 R HA -0.105 4.235 4.340 -0.000 0.000 0.233 42 R C 2.180 178.560 176.300 0.134 0.000 1.137 42 R CA 1.569 57.741 56.100 0.119 0.000 0.945 42 R CB -0.227 30.118 30.300 0.074 0.000 0.845 42 R HN 0.188 nan 8.270 nan 0.000 0.430 43 R N 0.171 120.720 120.500 0.083 0.000 2.096 43 R HA -0.187 4.153 4.340 -0.000 0.000 0.240 43 R C 2.436 178.772 176.300 0.060 0.000 1.139 43 R CA 1.694 57.828 56.100 0.058 0.000 0.952 43 R CB -0.389 29.933 30.300 0.037 0.000 0.854 43 R HN 0.196 nan 8.270 nan 0.000 0.436 44 R N -0.118 120.430 120.500 0.079 0.000 2.070 44 R HA -0.189 4.151 4.340 -0.000 0.000 0.233 44 R C 1.962 178.318 176.300 0.092 0.000 1.137 44 R CA 1.780 57.924 56.100 0.074 0.000 0.945 44 R CB -0.330 30.022 30.300 0.087 0.000 0.845 44 R HN 0.298 nan 8.270 nan 0.000 0.430 45 W N 1.210 122.509 121.300 -0.002 0.000 2.436 45 W HA -0.023 4.637 4.660 -0.000 0.000 0.284 45 W C 2.065 178.588 176.519 0.007 0.000 1.225 45 W CA 1.158 58.504 57.345 0.002 0.000 1.271 45 W CB 0.103 29.566 29.460 0.005 0.000 1.114 45 W HN 0.033 nan 8.180 nan 0.000 0.559 46 R N 0.060 120.624 120.500 0.107 0.000 2.062 46 R HA -0.159 4.181 4.340 -0.000 0.000 0.231 46 R C 2.022 178.251 176.300 -0.119 0.000 1.136 46 R CA 1.919 58.020 56.100 0.002 0.000 0.948 46 R CB -0.669 29.667 30.300 0.059 0.000 0.845 46 R HN 0.232 nan 8.270 nan 0.000 0.430 47 E N 0.006 120.158 120.200 -0.080 0.000 2.070 47 E HA -0.273 4.077 4.350 -0.000 0.000 0.197 47 E C 2.079 178.585 176.600 -0.157 0.000 1.004 47 E CA 1.440 57.784 56.400 -0.092 0.000 0.805 47 E CB -0.062 29.605 29.700 -0.054 0.000 0.744 47 E HN 0.040 nan 8.360 nan 0.000 0.451 48 R N 0.881 121.245 120.500 -0.227 0.000 2.073 48 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 48 R C 2.216 178.271 176.300 -0.407 0.000 1.134 48 R CA 1.589 57.506 56.100 -0.305 0.000 0.952 48 R CB -0.307 29.796 30.300 -0.329 0.000 0.850 48 R HN 0.123 nan 8.270 nan 0.000 0.433 49 Q N 0.107 119.552 119.800 -0.591 0.000 2.119 49 Q HA -0.084 4.256 4.340 -0.000 0.000 0.201 49 Q C 2.073 177.952 176.000 -0.202 0.000 0.972 49 Q CA 1.414 56.916 55.803 -0.503 0.000 0.847 49 Q CB 0.023 28.317 28.738 -0.739 0.000 0.903 49 Q HN 0.316 nan 8.270 nan 0.000 0.433 50 R N 0.059 120.456 120.500 -0.172 0.000 2.105 50 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 50 R C 2.357 178.623 176.300 -0.058 0.000 1.135 50 R CA 1.574 57.613 56.100 -0.101 0.000 0.967 50 R CB -0.125 30.113 30.300 -0.104 0.000 0.861 50 R HN 0.331 nan 8.270 nan 0.000 0.442 51 Q N 0.738 120.477 119.800 -0.102 0.000 1.965 51 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 51 Q C 2.104 178.043 176.000 -0.101 0.000 0.981 51 Q CA 1.608 57.356 55.803 -0.093 0.000 0.834 51 Q CB -0.061 28.606 28.738 -0.118 0.000 0.900 51 Q HN 0.301 nan 8.270 nan 0.000 0.426 52 I N 0.076 120.530 120.570 -0.193 0.000 2.185 52 I HA -0.366 3.804 4.170 -0.000 0.000 0.246 52 I C 2.344 178.336 176.117 -0.208 0.000 1.088 52 I CA 1.800 62.910 61.300 -0.317 0.000 1.347 52 I CB -0.536 37.098 38.000 -0.610 0.000 1.041 52 I HN 0.391 nan 8.210 nan 0.000 0.415 53 H N 0.917 119.908 119.070 -0.133 0.000 2.265 53 H HA -0.239 4.317 4.556 -0.000 0.000 0.295 53 H C 2.566 177.895 175.328 0.002 0.000 1.084 53 H CA 2.720 58.781 56.048 0.023 0.000 1.261 53 H CB -0.050 29.732 29.762 0.032 0.000 1.360 53 H HN 0.407 nan 8.280 nan 0.000 0.487 54 S N -0.241 115.553 115.700 0.156 0.000 2.382 54 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 54 S C 2.222 176.837 174.600 0.025 0.000 1.027 54 S CA 1.463 59.714 58.200 0.085 0.000 0.991 54 S CB -0.623 62.607 63.200 0.049 0.000 0.823 54 S HN 0.492 nan 8.310 nan 0.000 0.469 55 I N 1.874 122.435 120.570 -0.015 0.000 2.142 55 I HA -0.149 4.021 4.170 -0.000 0.000 0.240 55 I C 2.843 178.950 176.117 -0.016 0.000 1.078 55 I CA 1.409 62.691 61.300 -0.029 0.000 1.343 55 I CB -0.761 37.201 38.000 -0.064 0.000 1.046 55 I HN 0.312 nan 8.210 nan 0.000 0.405 56 S N 0.181 115.858 115.700 -0.038 0.000 2.359 56 S HA -0.259 4.211 4.470 -0.000 0.000 0.224 56 S C 1.918 176.524 174.600 0.011 0.000 1.035 56 S CA 1.580 59.774 58.200 -0.009 0.000 1.018 56 S CB -0.412 62.792 63.200 0.006 0.000 0.876 56 S HN 0.450 nan 8.310 nan 0.000 0.448 57 E N 1.132 121.331 120.200 -0.003 0.000 2.048 57 E HA -0.253 4.097 4.350 -0.000 0.000 0.202 57 E C 2.322 178.944 176.600 0.037 0.000 1.021 57 E CA 1.339 57.748 56.400 0.015 0.000 0.825 57 E CB -0.046 29.682 29.700 0.046 0.000 0.756 57 E HN 0.357 nan 8.360 nan 0.000 0.454 58 R N -0.063 120.459 120.500 0.036 0.000 2.073 58 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 58 R C 2.537 178.871 176.300 0.057 0.000 1.134 58 R CA 1.644 57.766 56.100 0.037 0.000 0.952 58 R CB -0.316 29.998 30.300 0.023 0.000 0.850 58 R HN 0.292 nan 8.270 nan 0.000 0.433 59 I N 0.605 121.220 120.570 0.074 0.000 2.208 59 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 59 I C 2.078 178.346 176.117 0.252 0.000 1.097 59 I CA 1.380 62.765 61.300 0.141 0.000 1.363 59 I CB -0.282 37.791 38.000 0.122 0.000 1.051 59 I HN 0.140 nan 8.210 nan 0.000 0.413 60 L N 0.325 121.650 121.223 0.171 0.000 2.072 60 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 60 L C 2.833 179.826 176.870 0.205 0.000 1.079 60 L CA 1.480 56.436 54.840 0.193 0.000 0.752 60 L CB -0.632 41.472 42.059 0.075 0.000 0.906 60 L HN 0.344 nan 8.230 nan 0.000 0.436 61 S N -0.869 114.899 115.700 0.114 0.000 2.420 61 S HA -0.232 4.238 4.470 -0.000 0.000 0.237 61 S C 1.967 176.597 174.600 0.050 0.000 1.023 61 S CA 1.676 59.919 58.200 0.072 0.000 0.991 61 S CB -1.113 62.113 63.200 0.043 0.000 0.792 61 S HN 0.610 nan 8.310 nan 0.000 0.488 62 T N -2.534 112.039 114.554 0.032 0.000 3.035 62 T HA 0.048 4.398 4.350 -0.000 0.000 0.268 62 T C 1.007 175.567 174.700 -0.232 0.000 1.109 62 T CA 0.398 62.428 62.100 -0.117 0.000 1.119 62 T CB -0.713 68.035 68.868 -0.201 0.000 0.900 62 T HN 0.560 nan 8.240 nan 0.000 0.503 63 Y N 0.897 121.199 120.300 0.003 0.000 2.532 63 Y HA 0.509 5.059 4.550 -0.000 0.000 0.283 63 Y C 1.278 177.180 175.900 0.003 0.000 1.181 63 Y CA -0.586 57.516 58.100 0.003 0.000 1.256 63 Y CB -0.153 38.310 38.460 0.004 0.000 1.112 63 Y HN 0.214 nan 8.280 nan 0.000 0.521 64 L N -2.413 118.862 121.223 0.087 0.000 3.609 64 L HA 0.775 5.114 4.340 -0.000 0.000 0.177 64 L C 0.870 177.755 176.870 0.024 0.000 1.172 64 L CA -0.017 54.858 54.840 0.059 0.000 0.849 64 L CB -0.058 42.037 42.059 0.060 0.000 1.539 64 L HN -0.058 nan 8.230 nan 0.000 0.623 65 G N 0.000 108.808 108.800 0.014 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 45.102 45.100 0.003 0.000 0.502 65 G HN 0.000 nan 8.290 nan 0.000 0.925