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 1aap_1_A DATA FIRST_RESID 1 DATA SEQUENCE VREVcSEQAE TGPcRAMISR WYFDVTEGKc APFFYGGcGG NRNNFDTEEY DATA SEQUENCE cMAVcG 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.062 176.094 -0.054 0.000 1.182 1 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 1 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 2 R N 0.799 121.237 120.500 -0.103 0.000 2.290 2 R HA -0.343 3.997 4.340 0.000 0.000 0.210 2 R C 1.766 178.034 176.300 -0.053 0.000 0.919 2 R CA 2.834 58.874 56.100 -0.100 0.000 0.403 2 R CB -1.657 28.596 30.300 -0.079 0.000 0.576 2 R HN 1.138 nan 8.270 nan 0.000 0.261 3 E N 0.391 120.577 120.200 -0.023 0.000 2.097 3 E HA -0.187 4.163 4.350 0.000 0.000 0.196 3 E C 1.853 178.460 176.600 0.011 0.000 1.000 3 E CA 2.549 58.947 56.400 -0.003 0.000 0.804 3 E CB -0.053 29.647 29.700 -0.000 0.000 0.740 3 E HN 0.442 nan 8.360 nan 0.000 0.454 4 V N -0.768 119.156 119.914 0.016 0.000 2.490 4 V HA -0.229 3.892 4.120 0.000 0.000 0.250 4 V C 2.321 178.456 176.094 0.070 0.000 1.061 4 V CA 1.562 63.882 62.300 0.033 0.000 1.064 4 V CB -1.115 30.733 31.823 0.042 0.000 0.670 4 V HN 0.350 nan 8.190 nan 0.000 0.461 5 c N 1.852 120.492 118.600 0.066 0.000 2.485 5 c HA 0.056 4.626 4.570 0.000 0.000 0.283 5 c C 2.777 176.993 174.090 0.210 0.000 1.478 5 c CA 1.025 57.427 56.329 0.121 0.000 1.741 5 c CB -1.927 40.514 42.510 -0.116 0.000 1.675 5 c HN 0.832 nan 8.230 nan 0.000 0.573 6 S N -0.573 115.201 115.700 0.125 0.000 2.540 6 S HA 0.134 4.604 4.470 0.000 0.000 0.218 6 S C 0.022 174.676 174.600 0.089 0.000 0.977 6 S CA -0.218 58.059 58.200 0.128 0.000 0.918 6 S CB -0.162 63.088 63.200 0.084 0.000 0.806 6 S HN 0.684 nan 8.310 nan 0.000 0.496 7 E N 1.959 122.198 120.200 0.064 0.000 2.373 7 E HA 0.246 4.597 4.350 0.000 0.000 0.263 7 E C -0.157 176.431 176.600 -0.020 0.000 1.073 7 E CA -0.349 56.056 56.400 0.009 0.000 0.894 7 E CB 0.485 30.175 29.700 -0.017 0.000 1.008 7 E HN 0.418 nan 8.360 nan 0.000 0.420 8 Q N 0.432 120.182 119.800 -0.083 0.000 2.454 8 Q HA 0.218 4.558 4.340 0.000 0.000 0.247 8 Q C -0.452 175.315 176.000 -0.390 0.000 1.028 8 Q CA -0.441 55.241 55.803 -0.202 0.000 0.910 8 Q CB 0.678 29.312 28.738 -0.174 0.000 1.276 8 Q HN 0.581 nan 8.270 nan 0.000 0.489 9 A N 1.976 124.337 122.820 -0.765 0.000 2.492 9 A HA 0.073 4.393 4.320 0.000 0.000 0.254 9 A C -0.264 176.925 177.584 -0.659 0.000 1.091 9 A CA 0.169 51.484 52.037 -1.203 0.000 0.768 9 A CB 0.051 17.959 19.000 -1.821 0.000 1.028 9 A HN 0.685 nan 8.150 nan 0.000 0.498 10 E N 2.012 121.946 120.200 -0.445 0.000 2.155 10 E HA 0.345 4.695 4.350 0.000 0.000 0.264 10 E C 0.575 177.334 176.600 0.265 0.000 0.886 10 E CA -0.414 55.950 56.400 -0.060 0.000 0.752 10 E CB 1.121 30.808 29.700 -0.021 0.000 1.133 10 E HN 0.637 nan 8.360 nan 0.000 0.414 11 T N 2.541 117.253 114.554 0.263 0.000 2.821 11 T HA 0.126 4.476 4.350 0.000 0.000 0.267 11 T C 0.790 175.616 174.700 0.209 0.000 1.046 11 T CA 0.919 63.216 62.100 0.328 0.000 1.139 11 T CB -0.292 68.691 68.868 0.193 0.000 0.871 11 T HN 0.850 nan 8.240 nan 0.000 0.454 12 G N 1.477 110.359 108.800 0.138 0.000 2.757 12 G HA2 -0.121 3.839 3.960 0.000 0.000 0.638 12 G HA3 -0.121 3.839 3.960 0.000 0.000 0.638 12 G C -2.156 172.750 174.900 0.010 0.000 1.344 12 G CA -0.285 44.863 45.100 0.081 0.000 0.855 12 G HN 0.198 nan 8.290 nan 0.000 0.537 13 P HA 0.264 nan 4.420 nan 0.000 0.255 13 P C 0.702 177.973 177.300 -0.048 0.000 1.248 13 P CA 0.342 63.429 63.100 -0.021 0.000 0.807 13 P CB 0.052 31.747 31.700 -0.009 0.000 1.150 14 c N 0.523 119.070 118.600 -0.088 0.000 2.422 14 c HA 0.322 4.892 4.570 0.000 0.000 0.364 14 c C 2.119 176.142 174.090 -0.111 0.000 1.251 14 c CA -0.533 55.732 56.329 -0.106 0.000 2.441 14 c CB 0.586 43.018 42.510 -0.130 0.000 2.393 14 c HN 0.201 nan 8.230 nan 0.000 0.606 15 R N 0.720 121.162 120.500 -0.095 0.000 2.313 15 R HA 0.202 4.542 4.340 0.000 0.000 0.199 15 R C 0.710 176.951 176.300 -0.099 0.000 0.958 15 R CA 0.148 56.196 56.100 -0.086 0.000 1.047 15 R CB -0.204 30.057 30.300 -0.065 0.000 0.955 15 R HN 0.740 nan 8.270 nan 0.000 0.481 16 A N 0.865 123.614 122.820 -0.120 0.000 2.259 16 A HA 0.455 4.775 4.320 0.000 0.000 0.278 16 A C 0.024 177.539 177.584 -0.116 0.000 1.107 16 A CA -0.227 51.744 52.037 -0.110 0.000 0.828 16 A CB 0.435 19.374 19.000 -0.103 0.000 1.111 16 A HN 0.186 nan 8.150 nan 0.000 0.498 17 M N 1.477 121.015 119.600 -0.103 0.000 2.126 17 M HA 0.315 4.795 4.480 0.000 0.000 0.217 17 M C -1.437 174.912 176.300 0.082 0.000 0.873 17 M CA 0.348 55.569 55.300 -0.131 0.000 0.707 17 M CB 0.312 32.654 32.600 -0.430 0.000 1.515 17 M HN 0.520 nan 8.290 nan 0.000 0.369 18 I N 0.368 121.036 120.570 0.164 0.000 2.321 18 I HA 0.260 4.430 4.170 0.000 0.000 0.291 18 I C 0.581 176.771 176.117 0.122 0.000 0.998 18 I CA -0.498 60.898 61.300 0.161 0.000 1.227 18 I CB 1.787 39.848 38.000 0.102 0.000 1.368 18 I HN 0.333 nan 8.210 nan 0.000 0.466 19 S N 6.639 122.365 115.700 0.044 0.000 2.546 19 S HA 0.229 4.699 4.470 0.000 0.000 0.290 19 S C 0.046 174.485 174.600 -0.268 0.000 1.262 19 S CA -0.151 57.888 58.200 -0.268 0.000 1.083 19 S CB -0.214 62.903 63.200 -0.139 0.000 0.859 19 S HN 0.405 nan 8.310 nan 0.000 0.495 20 R N 1.634 121.825 120.500 -0.515 0.000 2.817 20 R HA 0.450 4.790 4.340 0.000 0.000 0.268 20 R C -1.501 174.629 176.300 -0.284 0.000 1.027 20 R CA -0.688 55.206 56.100 -0.344 0.000 0.928 20 R CB 0.997 30.970 30.300 -0.545 0.000 1.228 20 R HN 0.570 nan 8.270 nan 0.000 0.469 21 W N 0.766 122.209 121.300 0.237 0.000 2.706 21 W HA 0.512 5.172 4.660 0.000 0.000 0.346 21 W C -0.391 176.517 176.519 0.649 0.000 1.071 21 W CA -0.351 57.229 57.345 0.391 0.000 1.206 21 W CB 1.218 30.831 29.460 0.254 0.000 1.413 21 W HN 0.485 nan 8.180 nan 0.000 0.542 22 Y N 0.421 121.079 120.300 0.596 0.000 2.562 22 Y HA 0.659 5.209 4.550 0.000 0.000 0.345 22 Y C -1.605 174.505 175.900 0.350 0.000 1.045 22 Y CA -2.510 55.827 58.100 0.396 0.000 1.028 22 Y CB 0.978 39.402 38.460 -0.060 0.000 1.297 22 Y HN 0.364 nan 8.280 nan 0.000 0.463 23 F N 3.894 123.867 119.950 0.038 0.000 2.424 23 F HA 0.273 4.800 4.527 0.000 0.000 0.356 23 F C -0.100 175.618 175.800 -0.137 0.000 1.110 23 F CA -0.114 57.825 58.000 -0.103 0.000 1.161 23 F CB 0.516 39.516 39.000 0.000 0.000 1.115 23 F HN 0.699 nan 8.300 nan 0.000 0.507 24 D N 6.251 126.149 120.400 -0.837 0.000 2.373 24 D HA 0.098 4.738 4.640 0.000 0.000 0.227 24 D C 1.232 177.187 176.300 -0.574 0.000 1.091 24 D CA -0.148 53.590 54.000 -0.437 0.000 0.840 24 D CB 1.732 42.298 40.800 -0.390 0.000 1.060 24 D HN 0.567 nan 8.370 nan 0.000 0.502 25 V N 2.462 122.284 119.914 -0.153 0.000 2.392 25 V HA -0.202 3.918 4.120 0.000 0.000 0.249 25 V C 1.815 177.880 176.094 -0.050 0.000 1.059 25 V CA 1.833 64.138 62.300 0.008 0.000 1.051 25 V CB -1.048 30.877 31.823 0.170 0.000 0.658 25 V HN 0.499 nan 8.190 nan 0.000 0.455 26 T N 0.750 115.267 114.554 -0.061 0.000 2.737 26 T HA -0.104 4.246 4.350 0.000 0.000 0.265 26 T C 1.816 176.470 174.700 -0.077 0.000 1.038 26 T CA 1.975 64.049 62.100 -0.044 0.000 1.144 26 T CB -0.321 68.535 68.868 -0.020 0.000 0.866 26 T HN 0.709 nan 8.240 nan 0.000 0.434 27 E N 0.497 120.614 120.200 -0.139 0.000 2.299 27 E HA 0.143 4.493 4.350 0.000 0.000 0.193 27 E C 1.523 178.013 176.600 -0.182 0.000 0.998 27 E CA 0.426 56.740 56.400 -0.143 0.000 0.851 27 E CB -0.087 29.514 29.700 -0.165 0.000 0.795 27 E HN 0.553 nan 8.360 nan 0.000 0.492 28 G N 2.800 111.422 108.800 -0.297 0.000 2.246 28 G HA2 -0.315 3.645 3.960 0.000 0.000 0.273 28 G HA3 -0.315 3.645 3.960 0.000 0.000 0.273 28 G C 0.037 174.757 174.900 -0.299 0.000 1.055 28 G CA 1.234 46.183 45.100 -0.253 0.000 0.851 28 G HN 0.392 nan 8.290 nan 0.000 0.500 29 K N -2.339 117.695 120.400 -0.610 0.000 2.571 29 K HA 0.673 4.993 4.320 0.000 0.000 0.289 29 K C -0.345 175.986 176.600 -0.448 0.000 1.028 29 K CA -0.942 55.152 56.287 -0.322 0.000 0.895 29 K CB 0.551 32.977 32.500 -0.123 0.000 1.534 29 K HN 0.168 nan 8.250 nan 0.000 0.421 30 c N 0.985 119.502 118.600 -0.139 0.000 2.539 30 c HA 0.790 5.360 4.570 0.000 0.000 0.392 30 c C 0.215 174.384 174.090 0.132 0.000 1.269 30 c CA 0.167 56.489 56.329 -0.013 0.000 2.250 30 c CB 0.107 42.686 42.510 0.114 0.000 2.584 30 c HN 0.755 nan 8.230 nan 0.000 0.589 31 A N 4.515 127.316 122.820 -0.031 0.000 2.515 31 A HA 0.942 5.262 4.320 0.000 0.000 0.296 31 A C -2.887 174.535 177.584 -0.271 0.000 1.094 31 A CA -1.254 50.722 52.037 -0.102 0.000 0.718 31 A CB 1.389 20.260 19.000 -0.216 0.000 1.307 31 A HN 0.622 nan 8.150 nan 0.000 0.408 32 P HA 0.622 nan 4.420 nan 0.000 0.281 32 P C -1.031 176.186 177.300 -0.139 0.000 1.249 32 P CA 0.002 62.661 63.100 -0.735 0.000 0.810 32 P CB 0.667 31.793 31.700 -0.956 0.000 1.008 33 F N -0.960 118.760 119.950 -0.383 0.000 2.686 33 F HA 0.653 5.180 4.527 0.000 0.000 0.311 33 F C -1.919 173.660 175.800 -0.367 0.000 1.128 33 F CA -1.449 56.395 58.000 -0.261 0.000 0.946 33 F CB 0.939 39.880 39.000 -0.098 0.000 1.336 33 F HN 0.030 nan 8.300 nan 0.000 0.457 34 F N 2.434 122.308 119.950 -0.127 0.000 2.415 34 F HA 0.424 4.951 4.527 -0.000 0.000 0.348 34 F C -0.762 174.934 175.800 -0.173 0.000 1.119 34 F CA -0.858 57.016 58.000 -0.210 0.000 1.069 34 F CB 1.283 40.243 39.000 -0.066 0.000 1.124 34 F HN 0.544 nan 8.300 nan 0.000 0.472 35 Y N 1.645 121.811 120.300 -0.223 0.000 2.361 35 Y HA 0.478 5.028 4.550 -0.000 0.000 0.332 35 Y C 0.833 176.739 175.900 0.011 0.000 1.101 35 Y CA -1.456 56.582 58.100 -0.104 0.000 1.137 35 Y CB 1.957 40.276 38.460 -0.234 0.000 1.207 35 Y HN 0.642 nan 8.280 nan 0.000 0.463 36 G N 1.628 110.118 108.800 -0.517 0.000 2.880 36 G HA2 0.320 4.280 3.960 0.000 0.000 0.209 36 G HA3 0.320 4.280 3.960 0.000 0.000 0.209 36 G C 0.986 175.531 174.900 -0.592 0.000 1.157 36 G CA 0.334 45.176 45.100 -0.429 0.000 0.779 36 G HN 1.589 nan 8.290 nan 0.000 0.539 37 G N -1.611 106.486 108.800 -1.173 0.000 2.218 37 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 37 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 37 G C 0.381 175.086 174.900 -0.324 0.000 0.994 37 G CA 0.374 45.131 45.100 -0.572 0.000 0.637 37 G HN 1.623 nan 8.290 nan 0.000 0.505 38 c N -1.689 116.705 118.600 -0.342 0.000 3.239 38 c HA 0.988 5.558 4.570 0.000 0.000 0.317 38 c C 1.481 175.639 174.090 0.115 0.000 1.310 38 c CA 0.493 56.822 56.329 -0.001 0.000 1.371 38 c CB 1.484 43.979 42.510 -0.025 0.000 1.714 38 c HN 2.550 nan 8.230 nan 0.000 0.473 39 G N 1.364 110.263 108.800 0.165 0.000 2.564 39 G HA2 0.438 4.398 3.960 0.000 0.000 0.273 39 G HA3 0.438 4.398 3.960 0.000 0.000 0.273 39 G C 1.096 176.156 174.900 0.266 0.000 1.242 39 G CA 1.394 46.588 45.100 0.157 0.000 0.951 39 G HN 3.451 nan 8.290 nan 0.000 0.564 40 G N -0.956 107.962 108.800 0.196 0.000 2.584 40 G HA2 0.344 4.304 3.960 0.000 0.000 0.229 40 G HA3 0.344 4.304 3.960 0.000 0.000 0.229 40 G C -0.131 174.801 174.900 0.054 0.000 1.320 40 G CA 1.019 46.228 45.100 0.182 0.000 0.891 40 G HN 2.878 nan 8.290 nan 0.000 0.573 41 N N -2.198 116.490 118.700 -0.019 0.000 3.102 41 N HA 0.658 5.398 4.740 0.000 0.000 0.299 41 N C 0.830 176.263 175.510 -0.128 0.000 1.482 41 N CA -0.710 52.304 53.050 -0.061 0.000 0.785 41 N CB 0.651 39.102 38.487 -0.060 0.000 1.680 41 N HN 0.466 nan 8.380 nan 0.000 0.594 42 R N -0.881 119.543 120.500 -0.126 0.000 2.307 42 R HA 0.083 4.423 4.340 0.000 0.000 0.199 42 R C -0.104 176.009 176.300 -0.313 0.000 1.000 42 R CA 0.270 56.256 56.100 -0.191 0.000 1.023 42 R CB -1.033 29.209 30.300 -0.097 0.000 0.908 42 R HN 0.579 nan 8.270 nan 0.000 0.473 43 N N 2.292 120.869 118.700 -0.206 0.000 3.245 43 N HA -0.036 4.704 4.740 0.000 0.000 0.296 43 N C -1.241 174.129 175.510 -0.232 0.000 1.254 43 N CA 0.062 53.043 53.050 -0.114 0.000 1.190 43 N CB -0.395 38.136 38.487 0.074 0.000 1.460 43 N HN -0.024 nan 8.380 nan 0.000 0.538 44 N N 2.214 120.470 118.700 -0.741 0.000 2.599 44 N HA 0.226 4.966 4.740 0.000 0.000 0.283 44 N C -1.914 173.137 175.510 -0.764 0.000 1.160 44 N CA -0.233 52.589 53.050 -0.380 0.000 0.869 44 N CB 0.205 38.520 38.487 -0.286 0.000 1.448 44 N HN -0.001 nan 8.380 nan 0.000 0.535 45 F N 0.767 120.820 119.950 0.172 0.000 2.563 45 F HA 0.301 4.828 4.527 -0.000 0.000 0.316 45 F C 1.577 177.533 175.800 0.260 0.000 1.076 45 F CA -0.867 57.203 58.000 0.118 0.000 0.921 45 F CB 1.685 40.682 39.000 -0.005 0.000 1.209 45 F HN 0.320 nan 8.300 nan 0.000 0.462 46 D N -0.711 119.957 120.400 0.446 0.000 2.317 46 D HA -0.033 4.607 4.640 0.000 0.000 0.211 46 D C 0.387 176.918 176.300 0.384 0.000 0.966 46 D CA 0.793 55.007 54.000 0.357 0.000 0.876 46 D CB -0.122 40.831 40.800 0.253 0.000 0.927 46 D HN 0.532 nan 8.370 nan 0.000 0.519 47 T N -3.955 110.785 114.554 0.309 0.000 2.896 47 T HA 0.313 4.663 4.350 0.000 0.000 0.297 47 T C 0.641 175.081 174.700 -0.433 0.000 1.108 47 T CA -0.804 61.276 62.100 -0.034 0.000 1.004 47 T CB 2.604 71.461 68.868 -0.019 0.000 1.159 47 T HN -0.091 nan 8.240 nan 0.000 0.499 48 E N 0.438 119.981 120.200 -1.094 0.000 2.072 48 E HA -0.184 4.166 4.350 0.000 0.000 0.191 48 E C 1.685 177.977 176.600 -0.512 0.000 0.985 48 E CA 1.277 56.970 56.400 -1.178 0.000 0.801 48 E CB 0.033 28.854 29.700 -1.465 0.000 0.750 48 E HN 0.842 nan 8.360 nan 0.000 0.452 49 E N -0.572 119.425 120.200 -0.338 0.000 2.058 49 E HA -0.235 4.115 4.350 0.000 0.000 0.194 49 E C 1.965 178.508 176.600 -0.096 0.000 0.997 49 E CA 1.172 57.466 56.400 -0.177 0.000 0.801 49 E CB -0.214 29.419 29.700 -0.110 0.000 0.746 49 E HN 0.308 nan 8.360 nan 0.000 0.450 50 Y N 0.846 121.018 120.300 -0.214 0.000 2.163 50 Y HA -0.239 4.311 4.550 0.000 0.000 0.288 50 Y C 2.330 177.949 175.900 -0.468 0.000 1.136 50 Y CA 1.136 59.120 58.100 -0.193 0.000 1.147 50 Y CB -1.068 37.380 38.460 -0.020 0.000 0.987 50 Y HN 0.267 nan 8.280 nan 0.000 0.509 51 c N 0.446 118.660 118.600 -0.643 0.000 2.413 51 c HA -0.212 4.358 4.570 0.000 0.000 0.276 51 c C 2.680 176.364 174.090 -0.676 0.000 1.236 51 c CA 1.645 57.239 56.329 -1.224 0.000 1.735 51 c CB -1.295 40.943 42.510 -0.453 0.000 2.031 51 c HN 0.600 nan 8.230 nan 0.000 0.474 52 M N 0.947 120.335 119.600 -0.353 0.000 2.229 52 M HA -0.021 4.459 4.480 0.000 0.000 0.264 52 M C 2.497 178.676 176.300 -0.202 0.000 1.063 52 M CA 1.776 56.954 55.300 -0.203 0.000 1.114 52 M CB -1.697 30.823 32.600 -0.134 0.000 1.387 52 M HN 0.574 nan 8.290 nan 0.000 0.420 53 A N 0.111 122.822 122.820 -0.182 0.000 1.883 53 A HA -0.092 4.228 4.320 0.000 0.000 0.217 53 A C 2.434 179.933 177.584 -0.142 0.000 1.186 53 A CA 1.921 53.894 52.037 -0.105 0.000 0.624 53 A CB -0.903 18.102 19.000 0.008 0.000 0.822 53 A HN 0.298 nan 8.150 nan 0.000 0.444 54 V N -1.548 118.213 119.914 -0.255 0.000 2.323 54 V HA -0.229 3.891 4.120 0.000 0.000 0.244 54 V C 2.401 178.328 176.094 -0.278 0.000 1.041 54 V CA 2.059 64.213 62.300 -0.242 0.000 1.025 54 V CB -0.682 30.953 31.823 -0.315 0.000 0.656 54 V HN 0.697 nan 8.190 nan 0.000 0.451 55 c N -0.518 117.838 118.600 -0.406 0.000 2.700 55 c HA 0.466 5.036 4.570 0.000 0.000 0.297 55 c C 1.744 175.445 174.090 -0.647 0.000 1.293 55 c CA -0.357 55.622 56.329 -0.583 0.000 1.756 55 c CB -0.894 41.192 42.510 -0.707 0.000 2.210 55 c HN 0.578 nan 8.230 nan 0.000 0.553 56 G N 0.000 108.595 108.800 -0.341 0.000 0.000 56 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 56 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 56 G CA 0.000 45.019 45.100 -0.135 0.000 0.000 56 G HN 0.000 nan 8.290 nan 0.000 0.000