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 3ldi_1_E DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cMRTcGG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.167 176.300 -0.221 0.000 0.893 1 R CA 0.000 55.981 56.100 -0.198 0.000 0.921 1 R CB 0.000 30.178 30.300 -0.203 0.000 0.687 2 P HA 0.094 nan 4.420 nan 0.000 0.265 2 P C -0.170 176.872 177.300 -0.430 0.000 1.193 2 P CA -0.243 62.585 63.100 -0.454 0.000 0.765 2 P CB 0.649 31.793 31.700 -0.927 0.000 0.823 3 D N 1.380 121.646 120.400 -0.224 0.000 2.182 3 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 3 D C 1.529 177.808 176.300 -0.035 0.000 0.986 3 D CA 1.138 55.084 54.000 -0.091 0.000 0.847 3 D CB -0.418 40.375 40.800 -0.011 0.000 0.942 3 D HN 0.526 nan 8.370 nan 0.000 0.467 4 F N 0.255 120.230 119.950 0.042 0.000 2.408 4 F HA -0.069 4.458 4.527 -0.000 0.000 0.300 4 F C 1.903 177.763 175.800 0.100 0.000 1.090 4 F CA -0.228 57.800 58.000 0.047 0.000 1.427 4 F CB -1.409 37.604 39.000 0.021 0.000 1.070 4 F HN -0.083 nan 8.300 nan 0.000 0.549 5 c N 1.294 119.851 118.600 -0.070 0.000 2.449 5 c HA 0.031 4.601 4.570 -0.000 0.000 0.283 5 c C 2.523 176.787 174.090 0.289 0.000 1.453 5 c CA 0.481 56.901 56.329 0.151 0.000 1.779 5 c CB -1.700 40.742 42.510 -0.113 0.000 1.779 5 c HN 0.595 nan 8.230 nan 0.000 0.546 6 L N 0.081 121.410 121.223 0.177 0.000 2.592 6 L HA 0.132 4.472 4.340 -0.000 0.000 0.227 6 L C 0.661 177.609 176.870 0.129 0.000 1.127 6 L CA 0.328 55.259 54.840 0.153 0.000 0.884 6 L CB -0.392 41.722 42.059 0.090 0.000 1.065 6 L HN 0.382 nan 8.230 nan 0.000 0.457 7 E N 2.164 122.452 120.200 0.148 0.000 2.373 7 E HA 0.141 4.491 4.350 -0.000 0.000 0.267 7 E C -2.098 174.535 176.600 0.056 0.000 1.032 7 E CA -2.011 54.440 56.400 0.086 0.000 0.889 7 E CB 0.257 30.004 29.700 0.077 0.000 0.984 7 E HN -0.039 nan 8.360 nan 0.000 0.425 8 P HA 0.041 nan 4.420 nan 0.000 0.269 8 P C -2.444 174.706 177.300 -0.250 0.000 1.215 8 P CA -1.140 61.894 63.100 -0.111 0.000 0.780 8 P CB -0.372 31.277 31.700 -0.085 0.000 0.898 9 P HA 0.070 nan 4.420 nan 0.000 0.271 9 P C -1.234 175.769 177.300 -0.495 0.000 1.218 9 P CA 0.294 62.805 63.100 -0.982 0.000 0.780 9 P CB 0.259 30.766 31.700 -1.988 0.000 0.901 10 Y N 1.055 121.065 120.300 -0.483 0.000 2.363 10 Y HA 0.224 4.774 4.550 -0.000 0.000 0.325 10 Y C 1.249 177.297 175.900 0.247 0.000 0.984 10 Y CA -0.155 57.896 58.100 -0.082 0.000 1.248 10 Y CB 1.127 39.561 38.460 -0.042 0.000 1.116 10 Y HN 0.258 nan 8.280 nan 0.000 0.470 11 T N 3.670 118.173 114.554 -0.086 0.000 2.821 11 T HA 0.202 4.552 4.350 -0.000 0.000 0.267 11 T C 0.840 175.419 174.700 -0.200 0.000 1.046 11 T CA 1.515 63.633 62.100 0.030 0.000 1.139 11 T CB -0.752 68.091 68.868 -0.042 0.000 0.871 11 T HN 1.169 nan 8.240 nan 0.000 0.454 12 G N 1.444 109.788 108.800 -0.759 0.000 2.795 12 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.664 12 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.664 12 G C -2.105 172.622 174.900 -0.289 0.000 1.381 12 G CA -0.306 44.459 45.100 -0.558 0.000 0.853 12 G HN 0.205 nan 8.290 nan 0.000 0.545 13 P HA 0.227 nan 4.420 nan 0.000 0.245 13 P C 0.926 178.165 177.300 -0.102 0.000 1.206 13 P CA 0.474 63.517 63.100 -0.095 0.000 0.781 13 P CB 0.127 31.808 31.700 -0.031 0.000 0.994 14 c N 0.583 119.100 118.600 -0.138 0.000 2.480 14 c HA 0.288 4.858 4.570 -0.000 0.000 0.358 14 c C 1.800 175.794 174.090 -0.160 0.000 1.309 14 c CA -0.063 56.179 56.329 -0.145 0.000 2.465 14 c CB 0.283 42.688 42.510 -0.174 0.000 2.379 14 c HN 0.053 nan 8.230 nan 0.000 0.642 15 K N 0.585 120.905 120.400 -0.133 0.000 2.358 15 K HA 0.311 4.631 4.320 -0.000 0.000 0.200 15 K C 0.638 177.169 176.600 -0.116 0.000 1.030 15 K CA 0.018 56.239 56.287 -0.110 0.000 1.097 15 K CB -0.037 32.416 32.500 -0.078 0.000 0.862 15 K HN 0.726 nan 8.250 nan 0.000 0.534 16 A N 0.925 123.654 122.820 -0.151 0.000 2.386 16 A HA 0.356 4.676 4.320 -0.000 0.000 0.246 16 A C -0.285 177.210 177.584 -0.149 0.000 1.089 16 A CA -0.017 51.934 52.037 -0.145 0.000 0.790 16 A CB 0.266 19.163 19.000 -0.170 0.000 1.042 16 A HN 0.283 nan 8.150 nan 0.000 0.497 17 R N 0.847 121.278 120.500 -0.115 0.000 2.585 17 R HA 0.317 4.657 4.340 -0.000 0.000 0.278 17 R C -1.281 174.961 176.300 -0.096 0.000 1.663 17 R CA -0.230 55.809 56.100 -0.102 0.000 1.592 17 R CB 0.719 30.975 30.300 -0.073 0.000 1.200 17 R HN 0.529 nan 8.270 nan 0.000 0.611 18 I N 2.871 123.372 120.570 -0.114 0.000 2.377 18 I HA 0.308 4.478 4.170 -0.000 0.000 0.293 18 I C 0.498 176.523 176.117 -0.153 0.000 0.987 18 I CA -1.178 60.066 61.300 -0.094 0.000 1.185 18 I CB 1.376 39.351 38.000 -0.042 0.000 1.341 18 I HN 0.303 nan 8.210 nan 0.000 0.455 19 I N 6.580 127.050 120.570 -0.167 0.000 2.587 19 I HA 0.123 4.293 4.170 -0.000 0.000 0.284 19 I C 0.710 176.591 176.117 -0.395 0.000 1.134 19 I CA 0.343 61.475 61.300 -0.279 0.000 1.410 19 I CB -0.403 37.455 38.000 -0.237 0.000 1.392 19 I HN 0.423 nan 8.210 nan 0.000 0.545 20 R N 5.390 125.533 120.500 -0.596 0.000 2.888 20 R HA 0.513 4.853 4.340 -0.000 0.000 0.264 20 R C -1.303 174.736 176.300 -0.435 0.000 1.045 20 R CA -0.916 54.851 56.100 -0.555 0.000 0.962 20 R CB 1.817 31.769 30.300 -0.580 0.000 1.210 20 R HN 0.275 nan 8.270 nan 0.000 0.479 21 Y N 0.746 121.244 120.300 0.331 0.000 2.409 21 Y HA 0.511 5.061 4.550 -0.000 0.000 0.339 21 Y C 0.142 176.513 175.900 0.785 0.000 1.033 21 Y CA -0.858 57.532 58.100 0.484 0.000 1.094 21 Y CB 1.251 39.880 38.460 0.282 0.000 1.210 21 Y HN 0.464 nan 8.280 nan 0.000 0.456 22 F N 0.321 120.654 119.950 0.639 0.000 2.588 22 F HA 0.578 5.105 4.527 -0.000 0.000 0.310 22 F C -1.763 174.260 175.800 0.371 0.000 1.082 22 F CA -2.018 56.256 58.000 0.457 0.000 0.929 22 F CB 0.871 39.917 39.000 0.076 0.000 1.254 22 F HN 0.407 nan 8.300 nan 0.000 0.455 23 Y N 3.472 123.906 120.300 0.223 0.000 2.393 23 Y HA 0.316 4.866 4.550 -0.000 0.000 0.338 23 Y C -0.134 175.797 175.900 0.053 0.000 1.029 23 Y CA -0.404 57.708 58.100 0.020 0.000 1.239 23 Y CB 0.426 38.942 38.460 0.093 0.000 1.170 23 Y HN 0.774 nan 8.280 nan 0.000 0.515 24 N N 5.126 123.427 118.700 -0.665 0.000 2.558 24 N HA 0.196 4.936 4.740 -0.000 0.000 0.233 24 N C 0.407 175.488 175.510 -0.715 0.000 1.038 24 N CA 0.484 53.285 53.050 -0.414 0.000 0.934 24 N CB 1.168 39.459 38.487 -0.327 0.000 1.175 24 N HN 0.903 nan 8.380 nan 0.000 0.512 25 A N 4.047 126.611 122.820 -0.427 0.000 1.933 25 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 25 A C 2.072 179.570 177.584 -0.143 0.000 1.175 25 A CA 1.415 53.305 52.037 -0.245 0.000 0.628 25 A CB -0.249 18.804 19.000 0.088 0.000 0.814 25 A HN 0.632 nan 8.150 nan 0.000 0.444 26 K N 0.375 120.715 120.400 -0.099 0.000 1.991 26 K HA -0.035 4.285 4.320 -0.000 0.000 0.212 26 K C 1.924 178.475 176.600 -0.082 0.000 1.049 26 K CA 1.950 58.202 56.287 -0.057 0.000 0.932 26 K CB -0.655 31.829 32.500 -0.027 0.000 0.717 26 K HN 0.307 nan 8.250 nan 0.000 0.441 27 A N -0.545 122.199 122.820 -0.126 0.000 2.119 27 A HA 0.172 4.492 4.320 -0.000 0.000 0.217 27 A C 1.438 178.935 177.584 -0.144 0.000 1.153 27 A CA 1.134 53.098 52.037 -0.121 0.000 0.692 27 A CB -0.861 18.064 19.000 -0.124 0.000 0.799 27 A HN 0.666 nan 8.150 nan 0.000 0.458 28 G N -1.259 107.396 108.800 -0.241 0.000 2.246 28 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.273 28 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.273 28 G C -0.204 174.631 174.900 -0.108 0.000 1.055 28 G CA 0.688 45.699 45.100 -0.148 0.000 0.851 28 G HN 1.516 nan 8.290 nan 0.000 0.500 29 L N -4.130 116.892 121.223 -0.334 0.000 2.540 29 L HA 0.783 5.123 4.340 -0.000 0.000 0.256 29 L C 0.279 177.002 176.870 -0.246 0.000 1.001 29 L CA -1.583 53.170 54.840 -0.146 0.000 0.843 29 L CB 0.444 42.444 42.059 -0.099 0.000 1.436 29 L HN 0.077 nan 8.230 nan 0.000 0.410 30 c N 0.737 119.295 118.600 -0.070 0.000 2.601 30 c HA 0.699 5.269 4.570 -0.000 0.000 0.409 30 c C 0.216 174.202 174.090 -0.172 0.000 1.293 30 c CA -0.007 56.252 56.329 -0.116 0.000 2.101 30 c CB 0.261 42.755 42.510 -0.027 0.000 2.639 30 c HN 0.814 nan 8.230 nan 0.000 0.592 31 Q N 0.172 119.782 119.800 -0.317 0.000 2.553 31 Q HA 0.509 4.849 4.340 -0.000 0.000 0.293 31 Q C -0.464 175.604 176.000 0.113 0.000 1.038 31 Q CA -0.562 55.141 55.803 -0.167 0.000 0.777 31 Q CB 2.074 30.614 28.738 -0.331 0.000 1.487 31 Q HN 0.802 nan 8.270 nan 0.000 0.426 32 T N -1.247 113.467 114.554 0.267 0.000 2.899 32 T HA 0.702 5.052 4.350 -0.000 0.000 0.284 32 T C -0.424 174.614 174.700 0.564 0.000 1.004 32 T CA -0.393 61.880 62.100 0.288 0.000 1.043 32 T CB 0.363 69.280 68.868 0.081 0.000 1.013 32 T HN 0.474 nan 8.240 nan 0.000 0.518 33 F N -0.729 119.352 119.950 0.217 0.000 2.715 33 F HA 0.735 5.262 4.527 -0.000 0.000 0.318 33 F C -1.796 174.036 175.800 0.055 0.000 1.141 33 F CA -1.811 56.274 58.000 0.141 0.000 0.950 33 F CB 0.769 39.812 39.000 0.071 0.000 1.374 33 F HN 0.439 nan 8.300 nan 0.000 0.477 34 V N 2.801 122.682 119.914 -0.055 0.000 2.364 34 V HA 0.235 4.355 4.120 -0.000 0.000 0.272 34 V C -1.127 174.866 176.094 -0.169 0.000 1.036 34 V CA -0.510 61.694 62.300 -0.160 0.000 0.880 34 V CB 0.627 32.425 31.823 -0.042 0.000 0.991 34 V HN 0.724 nan 8.190 nan 0.000 0.460 35 Y N 3.640 123.671 120.300 -0.448 0.000 2.320 35 Y HA 0.595 5.145 4.550 -0.000 0.000 0.334 35 Y C 1.181 176.990 175.900 -0.151 0.000 1.055 35 Y CA -0.832 57.095 58.100 -0.288 0.000 1.143 35 Y CB 1.892 40.137 38.460 -0.358 0.000 1.193 35 Y HN 0.607 nan 8.280 nan 0.000 0.477 36 G N 2.166 110.633 108.800 -0.554 0.000 2.650 36 G HA2 0.273 4.232 3.960 -0.000 0.000 0.214 36 G HA3 0.273 4.232 3.960 -0.000 0.000 0.214 36 G C 1.033 175.527 174.900 -0.677 0.000 1.136 36 G CA 0.401 45.197 45.100 -0.507 0.000 0.789 36 G HN 1.611 nan 8.290 nan 0.000 0.536 37 G N -1.786 106.184 108.800 -1.384 0.000 2.201 37 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.212 37 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.212 37 G C 0.364 175.007 174.900 -0.429 0.000 0.994 37 G CA 0.399 45.000 45.100 -0.831 0.000 0.644 37 G HN 1.535 nan 8.290 nan 0.000 0.508 38 c N -2.151 116.229 118.600 -0.368 0.000 3.090 38 c HA 0.854 5.424 4.570 -0.000 0.000 0.305 38 c C 0.824 175.026 174.090 0.186 0.000 1.292 38 c CA -0.211 56.123 56.329 0.008 0.000 1.482 38 c CB 1.392 43.889 42.510 -0.022 0.000 1.897 38 c HN 1.131 nan 8.230 nan 0.000 0.469 39 R N -0.055 120.573 120.500 0.214 0.000 3.531 39 R HA -0.086 4.254 4.340 -0.000 0.000 0.280 39 R C 0.453 176.955 176.300 0.337 0.000 1.130 39 R CA 0.798 57.038 56.100 0.232 0.000 0.757 39 R CB -2.051 28.384 30.300 0.226 0.000 1.218 39 R HN 1.485 nan 8.270 nan 0.000 0.454 40 A N 1.159 124.170 122.820 0.318 0.000 2.531 40 A HA 0.209 4.529 4.320 -0.000 0.000 0.236 40 A C 0.629 178.243 177.584 0.050 0.000 1.062 40 A CA 0.438 52.583 52.037 0.179 0.000 0.760 40 A CB 0.375 19.291 19.000 -0.139 0.000 0.995 40 A HN 0.310 nan 8.150 nan 0.000 0.501 41 K N 0.545 120.959 120.400 0.023 0.000 2.148 41 K HA 0.360 4.679 4.320 -0.000 0.000 0.239 41 K C 0.950 177.422 176.600 -0.213 0.000 1.018 41 K CA -0.661 55.558 56.287 -0.114 0.000 0.923 41 K CB 0.772 33.188 32.500 -0.139 0.000 1.117 41 K HN 0.643 nan 8.250 nan 0.000 0.477 42 R N 0.406 120.715 120.500 -0.319 0.000 2.148 42 R HA -0.048 4.291 4.340 -0.000 0.000 0.223 42 R C 0.682 176.635 176.300 -0.579 0.000 1.088 42 R CA 0.635 56.337 56.100 -0.662 0.000 0.985 42 R CB -0.179 29.402 30.300 -1.198 0.000 0.880 42 R HN 0.337 nan 8.270 nan 0.000 0.451 43 N N 1.869 120.507 118.700 -0.103 0.000 3.193 43 N HA -0.057 4.683 4.740 -0.000 0.000 0.312 43 N C -1.369 174.204 175.510 0.106 0.000 1.261 43 N CA 0.173 53.338 53.050 0.192 0.000 1.208 43 N CB -0.379 38.310 38.487 0.337 0.000 1.471 43 N HN 0.084 nan 8.380 nan 0.000 0.548 44 N N 1.818 120.396 118.700 -0.203 0.000 2.578 44 N HA 0.190 4.930 4.740 -0.000 0.000 0.282 44 N C -2.034 173.263 175.510 -0.354 0.000 1.119 44 N CA -0.295 52.749 53.050 -0.010 0.000 0.948 44 N CB 0.164 38.597 38.487 -0.091 0.000 1.546 44 N HN -0.052 nan 8.380 nan 0.000 0.525 45 F N 2.166 122.260 119.950 0.239 0.000 2.539 45 F HA 0.430 4.957 4.527 -0.000 0.000 0.318 45 F C 1.591 177.532 175.800 0.236 0.000 1.135 45 F CA -0.833 57.293 58.000 0.210 0.000 0.915 45 F CB 2.405 41.561 39.000 0.260 0.000 1.176 45 F HN 0.405 nan 8.300 nan 0.000 0.440 46 K N 0.915 121.496 120.400 0.302 0.000 2.097 46 K HA -0.060 4.259 4.320 -0.000 0.000 0.205 46 K C 0.697 177.532 176.600 0.391 0.000 1.050 46 K CA 0.881 57.319 56.287 0.252 0.000 0.938 46 K CB 0.146 32.733 32.500 0.145 0.000 0.718 46 K HN 0.491 nan 8.250 nan 0.000 0.442 47 S N -1.185 114.721 115.700 0.343 0.000 2.475 47 S HA 0.450 4.920 4.470 -0.000 0.000 0.298 47 S C 0.536 175.120 174.600 -0.025 0.000 1.119 47 S CA -0.374 57.932 58.200 0.177 0.000 1.085 47 S CB 1.783 65.041 63.200 0.097 0.000 1.028 47 S HN 0.277 nan 8.310 nan 0.000 0.489 48 A N 3.517 126.057 122.820 -0.467 0.000 1.968 48 A HA 0.011 4.330 4.320 -0.000 0.000 0.217 48 A C 1.942 179.297 177.584 -0.382 0.000 1.169 48 A CA 1.423 52.992 52.037 -0.782 0.000 0.638 48 A CB -0.776 17.568 19.000 -1.093 0.000 0.812 48 A HN 0.987 nan 8.150 nan 0.000 0.446 49 E N 0.223 120.277 120.200 -0.243 0.000 2.058 49 E HA -0.265 4.084 4.350 -0.000 0.000 0.194 49 E C 1.117 177.609 176.600 -0.181 0.000 0.997 49 E CA 1.573 57.872 56.400 -0.169 0.000 0.801 49 E CB -0.197 29.443 29.700 -0.101 0.000 0.746 49 E HN 0.531 nan 8.360 nan 0.000 0.450 50 D N 0.472 120.783 120.400 -0.147 0.000 2.117 50 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 50 D C 2.046 178.008 176.300 -0.563 0.000 0.987 50 D CA 1.123 55.035 54.000 -0.147 0.000 0.829 50 D CB -0.891 39.976 40.800 0.112 0.000 0.961 50 D HN 0.259 nan 8.370 nan 0.000 0.460 51 c N 0.601 118.688 118.600 -0.854 0.000 2.413 51 c HA -0.139 4.431 4.570 -0.000 0.000 0.277 51 c C 2.778 176.480 174.090 -0.646 0.000 1.228 51 c CA 0.765 56.306 56.329 -1.315 0.000 1.731 51 c CB -1.096 41.060 42.510 -0.589 0.000 2.042 51 c HN 0.287 nan 8.230 nan 0.000 0.468 52 M N -0.133 119.243 119.600 -0.373 0.000 2.108 52 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 52 M C 2.567 178.725 176.300 -0.238 0.000 1.066 52 M CA 2.120 57.281 55.300 -0.232 0.000 1.107 52 M CB -0.696 31.804 32.600 -0.167 0.000 1.356 52 M HN 0.457 nan 8.290 nan 0.000 0.406 53 R N -0.241 120.124 120.500 -0.226 0.000 2.073 53 R HA -0.085 4.254 4.340 -0.000 0.000 0.229 53 R C 1.907 178.108 176.300 -0.165 0.000 1.120 53 R CA 1.728 57.731 56.100 -0.163 0.000 0.967 53 R CB -0.205 30.026 30.300 -0.114 0.000 0.862 53 R HN 0.251 nan 8.270 nan 0.000 0.436 54 T N -0.382 114.059 114.554 -0.189 0.000 2.777 54 T HA -0.100 4.249 4.350 -0.000 0.000 0.266 54 T C 1.499 176.086 174.700 -0.189 0.000 1.040 54 T CA 1.192 63.239 62.100 -0.088 0.000 1.141 54 T CB -0.073 68.873 68.868 0.130 0.000 0.868 54 T HN 0.345 nan 8.240 nan 0.000 0.444 55 c N 1.742 120.139 118.600 -0.338 0.000 2.780 55 c HA 0.529 5.099 4.570 -0.000 0.000 0.287 55 c C 1.670 175.300 174.090 -0.767 0.000 1.288 55 c CA -1.407 54.583 56.329 -0.565 0.000 1.713 55 c CB -1.347 40.790 42.510 -0.622 0.000 1.955 55 c HN 0.573 nan 8.230 nan 0.000 0.613 56 G N -0.323 108.216 108.800 -0.436 0.000 2.537 56 G HA2 0.651 4.611 3.960 -0.000 0.000 0.297 56 G HA3 0.651 4.611 3.960 -0.000 0.000 0.297 56 G C -0.061 174.716 174.900 -0.204 0.000 1.310 56 G CA 0.542 45.463 45.100 -0.299 0.000 1.027 56 G HN 0.894 nan 8.290 nan 0.000 0.505 57 G N 0.000 108.727 108.800 -0.122 0.000 5.446 57 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 57 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 57 G CA 0.000 45.050 45.100 -0.084 0.000 0.502 57 G HN 0.000 nan 8.290 nan 0.000 0.925