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_R 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 0.009 0.000 2.045 9 D CA 0.000 54.013 54.000 0.022 0.000 0.868 9 D CB 0.000 40.832 40.800 0.053 0.000 0.688 10 E N 1.694 121.902 120.200 0.013 0.000 2.095 10 E HA -0.273 4.077 4.350 -0.000 0.000 0.212 10 E C 0.888 177.489 176.600 0.002 0.000 1.044 10 E CA 2.098 58.502 56.400 0.006 0.000 0.857 10 E CB -0.150 29.559 29.700 0.015 0.000 0.764 10 E HN 0.545 nan 8.360 nan 0.000 0.462 11 D N -0.183 120.241 120.400 0.039 0.000 2.106 11 D HA -0.153 4.487 4.640 -0.000 0.000 0.191 11 D C 1.788 178.040 176.300 -0.079 0.000 0.997 11 D CA 0.867 54.912 54.000 0.076 0.000 0.834 11 D CB -0.307 40.635 40.800 0.237 0.000 0.956 11 D HN 0.063 nan 8.370 nan 0.000 0.448 12 L N 0.351 121.456 121.223 -0.196 0.000 2.017 12 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 12 L C 1.991 178.681 176.870 -0.300 0.000 1.073 12 L CA 1.480 56.006 54.840 -0.524 0.000 0.745 12 L CB -0.661 41.194 42.059 -0.341 0.000 0.894 12 L HN 0.095 nan 8.230 nan 0.000 0.432 13 L N -0.471 120.663 121.223 -0.149 0.000 2.013 13 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 13 L C 2.691 179.511 176.870 -0.082 0.000 1.073 13 L CA 1.866 56.651 54.840 -0.093 0.000 0.753 13 L CB -0.844 41.184 42.059 -0.052 0.000 0.890 13 L HN 0.271 nan 8.230 nan 0.000 0.432 14 K N 0.001 120.358 120.400 -0.071 0.000 2.057 14 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 14 K C 2.173 178.745 176.600 -0.048 0.000 1.049 14 K CA 1.420 57.680 56.287 -0.044 0.000 0.931 14 K CB -0.123 32.365 32.500 -0.020 0.000 0.714 14 K HN 0.326 nan 8.250 nan 0.000 0.440 15 A N 0.544 123.301 122.820 -0.105 0.000 1.902 15 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 15 A C 2.233 179.773 177.584 -0.073 0.000 1.181 15 A CA 1.563 53.537 52.037 -0.104 0.000 0.623 15 A CB -0.542 18.284 19.000 -0.290 0.000 0.818 15 A HN 0.143 nan 8.150 nan 0.000 0.443 16 V N -0.105 119.746 119.914 -0.104 0.000 2.307 16 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 16 V C 2.552 178.651 176.094 0.008 0.000 1.045 16 V CA 2.128 64.399 62.300 -0.048 0.000 1.024 16 V CB -0.915 30.866 31.823 -0.069 0.000 0.651 16 V HN 0.503 nan 8.190 nan 0.000 0.449 17 R N -0.361 120.140 120.500 0.001 0.000 2.117 17 R HA -0.207 4.133 4.340 -0.000 0.000 0.243 17 R C 2.255 178.604 176.300 0.081 0.000 1.143 17 R CA 1.824 57.942 56.100 0.030 0.000 0.968 17 R CB -0.554 29.747 30.300 0.002 0.000 0.863 17 R HN 0.439 nan 8.270 nan 0.000 0.444 18 L N 0.676 121.943 121.223 0.073 0.000 2.072 18 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 18 L C 1.927 178.889 176.870 0.153 0.000 1.079 18 L CA 1.567 56.487 54.840 0.132 0.000 0.752 18 L CB -0.211 41.899 42.059 0.085 0.000 0.906 18 L HN 0.084 nan 8.230 nan 0.000 0.436 19 I N -0.415 120.212 120.570 0.094 0.000 2.226 19 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 19 I C 2.587 178.810 176.117 0.177 0.000 1.100 19 I CA 1.252 62.603 61.300 0.085 0.000 1.374 19 I CB -0.414 37.637 38.000 0.085 0.000 1.057 19 I HN 0.268 nan 8.210 nan 0.000 0.413 20 K N 0.307 120.823 120.400 0.194 0.000 2.032 20 K HA -0.247 4.073 4.320 -0.000 0.000 0.209 20 K C 2.229 178.967 176.600 0.231 0.000 1.048 20 K CA 1.844 58.262 56.287 0.218 0.000 0.927 20 K CB -0.407 32.178 32.500 0.141 0.000 0.712 20 K HN 0.183 nan 8.250 nan 0.000 0.441 21 F N 1.756 121.747 119.950 0.068 0.000 2.161 21 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 21 F C 1.869 177.692 175.800 0.038 0.000 1.089 21 F CA 1.195 59.224 58.000 0.048 0.000 1.282 21 F CB -0.312 38.702 39.000 0.023 0.000 1.010 21 F HN -0.045 nan 8.300 nan 0.000 0.485 22 L N -1.359 119.763 121.223 -0.169 0.000 2.275 22 L HA -0.211 4.129 4.340 -0.000 0.000 0.215 22 L C 1.920 178.606 176.870 -0.307 0.000 1.119 22 L CA 1.017 55.658 54.840 -0.330 0.000 0.790 22 L CB -0.643 41.253 42.059 -0.270 0.000 0.919 22 L HN 0.119 nan 8.230 nan 0.000 0.443 23 Y N -0.822 119.419 120.300 -0.097 0.000 2.347 23 Y HA -0.105 4.445 4.550 0.000 0.000 0.294 23 Y C 2.613 178.512 175.900 -0.002 0.000 1.117 23 Y CA 0.742 58.822 58.100 -0.033 0.000 1.184 23 Y CB -0.157 38.304 38.460 0.002 0.000 1.047 23 Y HN 0.137 nan 8.280 nan 0.000 0.546 24 Q N -0.207 119.660 119.800 0.112 0.000 2.084 24 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 24 Q C 0.691 176.683 176.000 -0.014 0.000 0.978 24 Q CA 1.081 56.927 55.803 0.071 0.000 0.844 24 Q CB -0.145 28.657 28.738 0.107 0.000 0.898 24 Q HN 0.219 nan 8.270 nan 0.000 0.426 25 S N 1.149 116.720 115.700 -0.216 0.000 2.603 25 S HA 0.092 4.562 4.470 -0.000 0.000 0.268 25 S C -0.090 174.467 174.600 -0.072 0.000 1.317 25 S CA -0.436 57.621 58.200 -0.239 0.000 1.012 25 S CB 0.491 63.362 63.200 -0.549 0.000 0.926 25 S HN 0.467 nan 8.310 nan 0.000 0.539 26 N N -0.329 118.379 118.700 0.013 0.000 2.696 26 N HA -0.133 4.607 4.740 -0.000 0.000 0.256 26 N C -2.862 172.922 175.510 0.456 0.000 1.031 26 N CA 0.283 53.427 53.050 0.157 0.000 0.730 26 N CB -1.374 37.114 38.487 0.003 0.000 0.894 26 N HN 0.361 nan 8.380 nan 0.000 0.544 27 P HA 0.405 nan 4.420 nan 0.000 0.317 27 P C -2.481 174.782 177.300 -0.062 0.000 1.307 27 P CA -1.159 62.114 63.100 0.288 0.000 0.749 27 P CB 0.017 31.781 31.700 0.105 0.000 1.377 28 P HA 0.022 nan 4.420 nan 0.000 0.267 28 P C -1.684 175.312 177.300 -0.507 0.000 1.201 28 P CA -0.413 62.194 63.100 -0.822 0.000 0.775 28 P CB -1.029 30.377 31.700 -0.492 0.000 0.854 29 P HA -0.160 nan 4.420 nan 0.000 0.209 29 P C 0.796 178.019 177.300 -0.128 0.000 1.053 29 P CA 1.375 64.344 63.100 -0.218 0.000 0.855 29 P CB 0.030 31.633 31.700 -0.162 0.000 0.566 30 N N -1.060 117.581 118.700 -0.097 0.000 2.765 30 N HA 0.149 4.889 4.740 -0.000 0.000 0.230 30 N C -1.467 174.005 175.510 -0.064 0.000 1.022 30 N CA 0.169 53.181 53.050 -0.064 0.000 1.106 30 N CB -1.653 36.810 38.487 -0.039 0.000 1.527 30 N HN 0.367 nan 8.380 nan 0.000 0.507 31 P HA 0.452 nan 4.420 nan 0.000 0.292 31 P C -1.206 176.071 177.300 -0.038 0.000 1.283 31 P CA 0.030 63.096 63.100 -0.058 0.000 0.835 31 P CB 1.909 33.572 31.700 -0.062 0.000 1.017 32 E N -0.017 120.165 120.200 -0.031 0.000 2.256 32 E HA 0.546 4.896 4.350 -0.000 0.000 0.268 32 E C -0.423 176.168 176.600 -0.015 0.000 0.877 32 E CA -0.830 55.559 56.400 -0.020 0.000 0.757 32 E CB 2.033 31.724 29.700 -0.015 0.000 1.183 32 E HN 0.622 nan 8.360 nan 0.000 0.418 33 G N 1.681 110.473 108.800 -0.012 0.000 2.338 33 G HA2 0.547 4.507 3.960 -0.000 0.000 0.298 33 G HA3 0.547 4.507 3.960 -0.000 0.000 0.298 33 G C -0.599 174.298 174.900 -0.006 0.000 1.140 33 G CA -0.214 44.881 45.100 -0.009 0.000 0.860 33 G HN 0.406 nan 8.290 nan 0.000 0.470 34 T N -0.395 114.157 114.554 -0.003 0.000 3.393 34 T HA 0.326 4.676 4.350 -0.000 0.000 0.359 34 T C -0.291 174.409 174.700 0.000 0.000 1.380 34 T CA -1.104 60.995 62.100 -0.001 0.000 1.132 34 T CB 1.136 70.004 68.868 0.000 0.000 1.284 34 T HN 0.647 nan 8.240 nan 0.000 0.477 35 R N 2.435 122.936 120.500 0.001 0.000 2.501 35 R HA 0.020 4.360 4.340 -0.000 0.000 0.319 35 R C 0.960 177.262 176.300 0.003 0.000 0.913 35 R CA 0.642 56.743 56.100 0.002 0.000 1.104 35 R CB -0.204 30.097 30.300 0.001 0.000 0.901 35 R HN 0.890 nan 8.270 nan 0.000 0.407 36 Q N 0.409 120.211 119.800 0.004 0.000 2.152 36 Q HA -0.359 3.981 4.340 -0.000 0.000 0.151 36 Q C 1.185 177.190 176.000 0.008 0.000 0.711 36 Q CA 1.775 57.582 55.803 0.006 0.000 1.423 36 Q CB -1.054 27.688 28.738 0.006 0.000 1.466 36 Q HN 0.851 nan 8.270 nan 0.000 0.901 37 A N 0.352 123.176 122.820 0.007 0.000 2.072 37 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 37 A C 1.721 179.310 177.584 0.009 0.000 1.156 37 A CA 1.119 53.161 52.037 0.008 0.000 0.701 37 A CB -0.258 18.746 19.000 0.006 0.000 0.816 37 A HN 0.348 nan 8.150 nan 0.000 0.458 38 R N -0.266 120.237 120.500 0.006 0.000 2.062 38 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 38 R C 1.975 178.280 176.300 0.009 0.000 1.128 38 R CA 1.372 57.474 56.100 0.003 0.000 0.960 38 R CB -0.144 30.155 30.300 -0.002 0.000 0.855 38 R HN 0.372 nan 8.270 nan 0.000 0.432 39 R N 0.227 120.734 120.500 0.012 0.000 2.235 39 R HA -0.036 4.304 4.340 -0.000 0.000 0.213 39 R C 1.796 178.112 176.300 0.027 0.000 1.059 39 R CA 1.163 57.274 56.100 0.019 0.000 0.997 39 R CB -0.433 29.876 30.300 0.015 0.000 0.884 39 R HN 0.362 nan 8.270 nan 0.000 0.462 40 N N 0.967 119.681 118.700 0.024 0.000 2.120 40 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 40 N C 1.414 176.950 175.510 0.043 0.000 1.024 40 N CA 1.284 54.351 53.050 0.029 0.000 0.852 40 N CB 0.141 38.641 38.487 0.022 0.000 1.003 40 N HN 0.053 nan 8.380 nan 0.000 0.424 41 R N -0.268 120.261 120.500 0.048 0.000 2.193 41 R HA 0.166 4.506 4.340 -0.000 0.000 0.213 41 R C 2.180 178.551 176.300 0.118 0.000 1.055 41 R CA 0.487 56.632 56.100 0.075 0.000 0.995 41 R CB 0.043 30.377 30.300 0.056 0.000 0.893 41 R HN 0.249 nan 8.270 nan 0.000 0.459 42 R N 0.396 120.951 120.500 0.092 0.000 2.070 42 R HA -0.113 4.227 4.340 -0.000 0.000 0.233 42 R C 2.184 178.563 176.300 0.133 0.000 1.137 42 R CA 1.606 57.777 56.100 0.120 0.000 0.945 42 R CB -0.234 30.110 30.300 0.074 0.000 0.845 42 R HN 0.189 nan 8.270 nan 0.000 0.430 43 R N 0.158 120.707 120.500 0.083 0.000 2.096 43 R HA -0.185 4.155 4.340 -0.000 0.000 0.240 43 R C 2.452 178.788 176.300 0.060 0.000 1.139 43 R CA 1.672 57.807 56.100 0.058 0.000 0.952 43 R CB -0.405 29.918 30.300 0.037 0.000 0.854 43 R HN 0.211 nan 8.270 nan 0.000 0.436 44 R N -0.135 120.412 120.500 0.080 0.000 2.070 44 R HA -0.190 4.150 4.340 -0.000 0.000 0.233 44 R C 1.979 178.334 176.300 0.091 0.000 1.137 44 R CA 1.776 57.920 56.100 0.075 0.000 0.945 44 R CB -0.315 30.038 30.300 0.088 0.000 0.845 44 R HN 0.298 nan 8.270 nan 0.000 0.430 45 W N 1.272 122.571 121.300 -0.001 0.000 2.436 45 W HA -0.023 4.637 4.660 -0.000 0.000 0.284 45 W C 2.119 178.643 176.519 0.009 0.000 1.225 45 W CA 1.141 58.487 57.345 0.003 0.000 1.271 45 W CB 0.101 29.564 29.460 0.006 0.000 1.114 45 W HN 0.035 nan 8.180 nan 0.000 0.559 46 R N 0.070 120.633 120.500 0.106 0.000 2.070 46 R HA -0.162 4.178 4.340 -0.000 0.000 0.233 46 R C 2.019 178.250 176.300 -0.115 0.000 1.137 46 R CA 1.937 58.039 56.100 0.004 0.000 0.945 46 R CB -0.679 29.656 30.300 0.058 0.000 0.845 46 R HN 0.231 nan 8.270 nan 0.000 0.430 47 E N -0.006 120.147 120.200 -0.078 0.000 2.049 47 E HA -0.273 4.077 4.350 -0.000 0.000 0.198 47 E C 2.083 178.590 176.600 -0.155 0.000 1.007 47 E CA 1.446 57.792 56.400 -0.091 0.000 0.809 47 E CB -0.066 29.602 29.700 -0.054 0.000 0.749 47 E HN 0.042 nan 8.360 nan 0.000 0.450 48 R N 0.882 121.246 120.500 -0.226 0.000 2.073 48 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 48 R C 2.219 178.276 176.300 -0.405 0.000 1.134 48 R CA 1.596 57.513 56.100 -0.304 0.000 0.952 48 R CB -0.312 29.790 30.300 -0.331 0.000 0.850 48 R HN 0.124 nan 8.270 nan 0.000 0.433 49 Q N 0.103 119.551 119.800 -0.588 0.000 2.119 49 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 49 Q C 2.087 177.970 176.000 -0.194 0.000 0.972 49 Q CA 1.421 56.925 55.803 -0.499 0.000 0.847 49 Q CB 0.016 28.311 28.738 -0.739 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 -0.163 0.000 2.105 50 R HA -0.178 4.162 4.340 -0.000 0.000 0.239 50 R C 2.366 178.636 176.300 -0.049 0.000 1.135 50 R CA 1.636 57.683 56.100 -0.089 0.000 0.967 50 R CB -0.140 30.103 30.300 -0.095 0.000 0.861 50 R HN 0.333 nan 8.270 nan 0.000 0.442 51 Q N 0.733 120.475 119.800 -0.097 0.000 1.965 51 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 51 Q C 2.111 178.053 176.000 -0.097 0.000 0.981 51 Q CA 1.652 57.401 55.803 -0.090 0.000 0.834 51 Q CB -0.074 28.595 28.738 -0.117 0.000 0.900 51 Q HN 0.305 nan 8.270 nan 0.000 0.426 52 I N 0.067 120.524 120.570 -0.189 0.000 2.185 52 I HA -0.365 3.805 4.170 -0.000 0.000 0.246 52 I C 2.345 178.341 176.117 -0.202 0.000 1.088 52 I CA 1.791 62.905 61.300 -0.310 0.000 1.347 52 I CB -0.534 37.103 38.000 -0.605 0.000 1.041 52 I HN 0.392 nan 8.210 nan 0.000 0.415 53 H N 0.908 119.904 119.070 -0.122 0.000 2.251 53 H HA -0.239 4.317 4.556 -0.000 0.000 0.294 53 H C 2.569 177.900 175.328 0.005 0.000 1.078 53 H CA 2.726 58.791 56.048 0.027 0.000 1.246 53 H CB -0.051 29.731 29.762 0.033 0.000 1.358 53 H HN 0.405 nan 8.280 nan 0.000 0.488 54 S N -0.249 115.545 115.700 0.156 0.000 2.382 54 S HA -0.149 4.321 4.470 -0.000 0.000 0.228 54 S C 2.222 176.838 174.600 0.027 0.000 1.027 54 S CA 1.460 59.712 58.200 0.087 0.000 0.991 54 S CB -0.617 62.613 63.200 0.050 0.000 0.823 54 S HN 0.489 nan 8.310 nan 0.000 0.469 55 I N 1.863 122.424 120.570 -0.014 0.000 2.142 55 I HA -0.147 4.023 4.170 -0.000 0.000 0.240 55 I C 2.839 178.947 176.117 -0.015 0.000 1.078 55 I CA 1.398 62.682 61.300 -0.027 0.000 1.343 55 I CB -0.751 37.211 38.000 -0.062 0.000 1.046 55 I HN 0.311 nan 8.210 nan 0.000 0.405 56 S N 0.177 115.855 115.700 -0.037 0.000 2.359 56 S HA -0.259 4.211 4.470 -0.000 0.000 0.224 56 S C 1.916 176.523 174.600 0.010 0.000 1.035 56 S CA 1.581 59.774 58.200 -0.011 0.000 1.018 56 S CB -0.405 62.796 63.200 0.001 0.000 0.876 56 S HN 0.450 nan 8.310 nan 0.000 0.448 57 E N 1.127 121.327 120.200 -0.001 0.000 2.048 57 E HA -0.250 4.100 4.350 -0.000 0.000 0.202 57 E C 2.323 178.947 176.600 0.040 0.000 1.021 57 E CA 1.326 57.738 56.400 0.020 0.000 0.825 57 E CB -0.045 29.688 29.700 0.054 0.000 0.756 57 E HN 0.356 nan 8.360 nan 0.000 0.454 58 R N -0.037 120.486 120.500 0.038 0.000 2.073 58 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 58 R C 2.533 178.868 176.300 0.059 0.000 1.134 58 R CA 1.684 57.807 56.100 0.038 0.000 0.952 58 R CB -0.337 29.977 30.300 0.025 0.000 0.850 58 R HN 0.294 nan 8.270 nan 0.000 0.433 59 I N 0.611 121.226 120.570 0.075 0.000 2.163 59 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 59 I C 2.113 178.380 176.117 0.251 0.000 1.085 59 I CA 1.417 62.802 61.300 0.142 0.000 1.347 59 I CB -0.318 37.753 38.000 0.119 0.000 1.044 59 I HN 0.138 nan 8.210 nan 0.000 0.408 60 L N 0.378 121.702 121.223 0.168 0.000 2.072 60 L HA -0.164 4.176 4.340 -0.000 0.000 0.205 60 L C 2.849 179.842 176.870 0.205 0.000 1.079 60 L CA 1.534 56.486 54.840 0.186 0.000 0.752 60 L CB -0.661 41.440 42.059 0.070 0.000 0.906 60 L HN 0.354 nan 8.230 nan 0.000 0.436 61 S N -0.829 114.940 115.700 0.116 0.000 2.420 61 S HA -0.241 4.229 4.470 -0.000 0.000 0.237 61 S C 1.968 176.602 174.600 0.057 0.000 1.023 61 S CA 1.722 59.967 58.200 0.075 0.000 0.991 61 S CB -1.134 62.094 63.200 0.046 0.000 0.792 61 S HN 0.616 nan 8.310 nan 0.000 0.488 62 T N -2.530 112.049 114.554 0.042 0.000 3.035 62 T HA 0.046 4.396 4.350 -0.000 0.000 0.268 62 T C 1.038 175.617 174.700 -0.202 0.000 1.109 62 T CA 0.420 62.458 62.100 -0.104 0.000 1.119 62 T CB -0.710 68.043 68.868 -0.192 0.000 0.900 62 T HN 0.567 nan 8.240 nan 0.000 0.503 63 Y N 0.903 121.205 120.300 0.004 0.000 2.532 63 Y HA 0.508 5.058 4.550 -0.000 0.000 0.283 63 Y C 1.285 177.187 175.900 0.004 0.000 1.181 63 Y CA -0.587 57.516 58.100 0.004 0.000 1.256 63 Y CB -0.131 38.332 38.460 0.005 0.000 1.112 63 Y HN 0.213 nan 8.280 nan 0.000 0.521 64 L N -2.747 118.534 121.223 0.097 0.000 3.609 64 L HA 0.539 4.879 4.340 -0.000 0.000 0.177 64 L C 1.341 178.227 176.870 0.027 0.000 1.172 64 L CA -0.155 54.722 54.840 0.063 0.000 0.849 64 L CB -0.617 41.480 42.059 0.063 0.000 1.539 64 L HN -0.073 nan 8.230 nan 0.000 0.623 65 G N 0.000 108.811 108.800 0.018 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 45.104 45.100 0.007 0.000 0.502 65 G HN 0.000 nan 8.290 nan 0.000 0.925