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 1cgi_1_I DATA FIRST_RESID 1 DATA SEQUENCE DSLGREAKcY NELNGcTYEY RPVcGTDGDT YPNEcVLcFE NRKRQTSILI DATA SEQUENCE QKSGPc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.297 176.300 -0.005 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 S N -0.501 115.196 115.700 -0.006 0.000 2.724 2 S HA 0.542 5.011 4.470 -0.000 0.000 0.278 2 S C 0.547 175.141 174.600 -0.009 0.000 1.190 2 S CA -0.572 57.624 58.200 -0.007 0.000 0.860 2 S CB 1.190 64.386 63.200 -0.007 0.000 1.206 2 S HN 0.286 nan 8.310 nan 0.000 0.507 3 L N 0.152 121.369 121.223 -0.010 0.000 4.430 3 L HA 0.271 4.611 4.340 -0.000 0.000 0.067 3 L C 1.161 178.022 176.870 -0.016 0.000 2.340 3 L CA 1.564 56.396 54.840 -0.014 0.000 1.991 3 L CB -1.510 40.541 42.059 -0.013 0.000 2.362 3 L HN 2.150 nan 8.230 nan 0.000 0.703 4 G N -2.027 106.762 108.800 -0.019 0.000 2.347 4 G HA2 0.356 4.316 3.960 -0.000 0.000 0.224 4 G HA3 0.356 4.316 3.960 -0.000 0.000 0.224 4 G C -0.643 174.238 174.900 -0.032 0.000 1.318 4 G CA 0.017 45.102 45.100 -0.026 0.000 1.016 4 G HN 1.230 nan 8.290 nan 0.000 0.469 5 R N -0.177 120.300 120.500 -0.037 0.000 1.172 5 R HA -0.072 4.267 4.340 -0.000 0.000 0.424 5 R C -0.585 175.679 176.300 -0.060 0.000 1.297 5 R CA 0.832 56.906 56.100 -0.044 0.000 0.794 5 R CB -1.078 29.197 30.300 -0.040 0.000 2.751 5 R HN 0.910 nan 8.270 nan 0.000 0.511 6 E N 3.022 123.183 120.200 -0.064 0.000 2.301 6 E HA 0.585 4.935 4.350 -0.000 0.000 0.275 6 E C -0.485 176.059 176.600 -0.095 0.000 1.030 6 E CA 0.059 56.410 56.400 -0.082 0.000 0.852 6 E CB 1.126 30.780 29.700 -0.077 0.000 1.060 6 E HN 0.549 nan 8.360 nan 0.000 0.401 7 A N 4.218 126.966 122.820 -0.120 0.000 2.328 7 A HA 0.348 4.667 4.320 -0.000 0.000 0.284 7 A C -0.798 176.700 177.584 -0.144 0.000 1.160 7 A CA -0.580 51.376 52.037 -0.135 0.000 0.818 7 A CB 0.409 19.309 19.000 -0.167 0.000 1.087 7 A HN 0.597 nan 8.150 nan 0.000 0.504 8 K N 1.412 121.722 120.400 -0.151 0.000 2.156 8 K HA 0.625 4.945 4.320 -0.000 0.000 0.254 8 K C -0.801 175.653 176.600 -0.243 0.000 0.950 8 K CA -0.594 55.589 56.287 -0.174 0.000 0.849 8 K CB 1.539 33.946 32.500 -0.155 0.000 1.100 8 K HN 0.535 nan 8.250 nan 0.000 0.434 9 c N 0.948 119.402 118.600 -0.242 0.000 2.380 9 c HA 0.463 5.033 4.570 -0.000 0.000 0.393 9 c C -0.698 173.230 174.090 -0.270 0.000 1.284 9 c CA -0.754 55.421 56.329 -0.257 0.000 2.033 9 c CB 0.017 42.399 42.510 -0.213 0.000 2.165 9 c HN 0.709 nan 8.230 nan 0.000 0.540 10 Y N 0.818 121.160 120.300 0.069 0.000 2.331 10 Y HA 0.291 4.841 4.550 -0.000 0.000 0.338 10 Y C 0.951 176.887 175.900 0.059 0.000 0.976 10 Y CA -0.155 57.975 58.100 0.049 0.000 1.137 10 Y CB 0.346 38.833 38.460 0.044 0.000 1.172 10 Y HN 0.674 nan 8.280 nan 0.000 0.478 11 N N 1.117 119.901 118.700 0.141 0.000 2.368 11 N HA -0.095 4.645 4.740 -0.000 0.000 0.176 11 N C 1.176 176.747 175.510 0.103 0.000 1.021 11 N CA 0.306 53.409 53.050 0.089 0.000 0.888 11 N CB 0.342 38.847 38.487 0.029 0.000 0.995 11 N HN 0.608 nan 8.380 nan 0.000 0.437 12 E N 0.160 120.421 120.200 0.101 0.000 2.515 12 E HA -0.061 4.289 4.350 -0.000 0.000 0.201 12 E C -0.596 176.046 176.600 0.071 0.000 1.071 12 E CA 0.341 56.783 56.400 0.070 0.000 0.880 12 E CB 0.179 29.909 29.700 0.050 0.000 0.828 12 E HN 0.269 nan 8.360 nan 0.000 0.540 13 L N 0.518 121.812 121.223 0.118 0.000 2.422 13 L HA 0.314 4.654 4.340 -0.000 0.000 0.264 13 L C -0.163 176.818 176.870 0.184 0.000 0.984 13 L CA -0.283 54.622 54.840 0.108 0.000 0.819 13 L CB 1.922 44.042 42.059 0.101 0.000 1.330 13 L HN -0.285 nan 8.230 nan 0.000 0.410 14 N N 2.662 121.434 118.700 0.120 0.000 2.416 14 N HA 0.354 5.093 4.740 -0.000 0.000 0.267 14 N C -0.203 175.238 175.510 -0.115 0.000 1.294 14 N CA 0.134 53.309 53.050 0.208 0.000 0.891 14 N CB 1.626 40.230 38.487 0.196 0.000 1.238 14 N HN 0.760 nan 8.380 nan 0.000 0.508 15 G N -0.574 108.126 108.800 -0.166 0.000 2.816 15 G HA2 0.554 4.514 3.960 -0.000 0.000 0.288 15 G HA3 0.554 4.514 3.960 -0.000 0.000 0.288 15 G C -1.048 173.765 174.900 -0.145 0.000 1.334 15 G CA -0.200 44.722 45.100 -0.296 0.000 0.978 15 G HN 0.163 nan 8.290 nan 0.000 0.493 16 c N -0.081 118.416 118.600 -0.172 0.000 2.667 16 c HA 0.824 5.394 4.570 -0.000 0.000 0.323 16 c C 0.759 174.773 174.090 -0.125 0.000 1.214 16 c CA -0.433 55.909 56.329 0.021 0.000 1.721 16 c CB 1.405 43.933 42.510 0.030 0.000 2.275 16 c HN 0.967 nan 8.230 nan 0.000 0.491 17 T N -0.099 114.523 114.554 0.113 0.000 2.904 17 T HA 0.260 4.610 4.350 -0.000 0.000 0.290 17 T C -0.137 174.626 174.700 0.104 0.000 1.018 17 T CA -0.144 61.951 62.100 -0.009 0.000 1.075 17 T CB 0.395 69.300 68.868 0.062 0.000 0.986 17 T HN 0.564 nan 8.240 nan 0.000 0.523 18 Y N 0.648 120.998 120.300 0.083 0.000 2.537 18 Y HA 0.180 4.729 4.550 -0.000 0.000 0.303 18 Y C 1.340 177.298 175.900 0.097 0.000 1.176 18 Y CA -1.428 56.720 58.100 0.079 0.000 1.273 18 Y CB -0.837 37.652 38.460 0.048 0.000 1.110 18 Y HN 0.708 nan 8.280 nan 0.000 0.518 19 E N -0.928 119.424 120.200 0.253 0.000 2.349 19 E HA -0.002 4.348 4.350 -0.000 0.000 0.265 19 E C -1.231 175.503 176.600 0.223 0.000 1.064 19 E CA -0.690 55.830 56.400 0.199 0.000 0.886 19 E CB 0.982 30.772 29.700 0.151 0.000 1.036 19 E HN 0.268 nan 8.360 nan 0.000 0.413 20 Y N 2.459 122.804 120.300 0.076 0.000 2.594 20 Y HA 0.259 4.809 4.550 -0.000 0.000 0.342 20 Y C -0.486 175.449 175.900 0.059 0.000 1.010 20 Y CA -0.615 57.523 58.100 0.062 0.000 1.270 20 Y CB 0.393 38.877 38.460 0.040 0.000 1.125 20 Y HN 0.437 nan 8.280 nan 0.000 0.513 21 R N 6.813 127.172 120.500 -0.235 0.000 2.644 21 R HA 0.245 4.584 4.340 -0.000 0.000 0.271 21 R C -2.829 173.315 176.300 -0.260 0.000 1.687 21 R CA -1.843 54.138 56.100 -0.199 0.000 1.655 21 R CB 0.593 30.860 30.300 -0.054 0.000 1.285 21 R HN 0.444 nan 8.270 nan 0.000 0.643 22 P HA -0.073 nan 4.420 nan 0.000 0.266 22 P C -0.155 177.069 177.300 -0.126 0.000 1.186 22 P CA 0.143 63.044 63.100 -0.332 0.000 0.767 22 P CB 0.817 32.273 31.700 -0.407 0.000 0.820 23 V N -0.049 119.846 119.914 -0.033 0.000 2.808 23 V HA 0.418 4.538 4.120 -0.000 0.000 0.308 23 V C -0.851 175.292 176.094 0.082 0.000 1.099 23 V CA -0.973 61.333 62.300 0.011 0.000 0.920 23 V CB 1.550 33.367 31.823 -0.011 0.000 1.014 23 V HN 0.715 nan 8.190 nan 0.000 0.425 24 c N 5.080 123.715 118.600 0.058 0.000 2.281 24 c HA 0.814 5.384 4.570 -0.000 0.000 0.336 24 c C 1.192 175.327 174.090 0.076 0.000 1.217 24 c CA 0.543 56.922 56.329 0.082 0.000 1.730 24 c CB -0.786 41.752 42.510 0.046 0.000 2.338 24 c HN 1.418 nan 8.230 nan 0.000 0.521 25 G N 3.911 112.799 108.800 0.147 0.000 2.539 25 G HA2 0.361 4.321 3.960 -0.000 0.000 0.258 25 G HA3 0.361 4.321 3.960 -0.000 0.000 0.258 25 G C 0.986 175.918 174.900 0.053 0.000 1.202 25 G CA 0.395 45.531 45.100 0.061 0.000 0.851 25 G HN 0.911 nan 8.290 nan 0.000 0.556 26 T N -1.539 113.020 114.554 0.009 0.000 3.077 26 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 26 T C 1.389 176.105 174.700 0.028 0.000 1.146 26 T CA 1.491 63.597 62.100 0.010 0.000 1.091 26 T CB -0.112 68.750 68.868 -0.010 0.000 0.892 26 T HN 0.581 nan 8.240 nan 0.000 0.533 27 D N 1.053 121.486 120.400 0.054 0.000 2.305 27 D HA 0.186 4.826 4.640 -0.000 0.000 0.206 27 D C 1.672 178.012 176.300 0.065 0.000 0.974 27 D CA 0.718 54.758 54.000 0.066 0.000 0.871 27 D CB -0.782 40.077 40.800 0.098 0.000 0.947 27 D HN 0.570 nan 8.370 nan 0.000 0.516 28 G N 0.122 108.967 108.800 0.075 0.000 2.138 28 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.193 28 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.193 28 G C -0.725 174.213 174.900 0.063 0.000 0.998 28 G CA -0.064 45.071 45.100 0.058 0.000 0.668 28 G HN 0.375 nan 8.290 nan 0.000 0.516 29 D N 0.355 120.826 120.400 0.118 0.000 2.269 29 D HA 0.648 5.288 4.640 -0.000 0.000 0.244 29 D C 0.245 176.603 176.300 0.096 0.000 0.992 29 D CA 0.034 54.064 54.000 0.050 0.000 0.894 29 D CB 1.314 42.108 40.800 -0.010 0.000 1.248 29 D HN 0.015 nan 8.370 nan 0.000 0.468 30 T N 1.640 116.159 114.554 -0.057 0.000 2.780 30 T HA 0.330 4.679 4.350 -0.000 0.000 0.294 30 T C -0.595 173.969 174.700 -0.227 0.000 0.949 30 T CA -0.157 61.929 62.100 -0.024 0.000 1.074 30 T CB 0.036 68.894 68.868 -0.017 0.000 0.910 30 T HN 0.110 nan 8.240 nan 0.000 0.501 31 Y N 2.997 123.290 120.300 -0.012 0.000 2.364 31 Y HA 0.337 4.887 4.550 -0.000 0.000 0.340 31 Y C -1.792 174.076 175.900 -0.055 0.000 0.975 31 Y CA -2.754 55.342 58.100 -0.007 0.000 1.089 31 Y CB 1.363 39.821 38.460 -0.002 0.000 1.192 31 Y HN 0.444 nan 8.280 nan 0.000 0.454 32 P HA -0.160 nan 4.420 nan 0.000 0.218 32 P C -0.487 176.742 177.300 -0.119 0.000 1.146 32 P CA 1.639 64.739 63.100 -0.000 0.000 0.813 32 P CB 0.276 32.091 31.700 0.192 0.000 0.778 33 N N -3.286 115.426 118.700 0.019 0.000 3.261 33 N HA 0.033 4.773 4.740 -0.000 0.000 0.248 33 N C 0.294 175.831 175.510 0.045 0.000 1.498 33 N CA -0.687 52.372 53.050 0.015 0.000 0.884 33 N CB 0.022 38.543 38.487 0.057 0.000 1.428 33 N HN -0.277 nan 8.380 nan 0.000 0.517 34 E N -0.688 119.512 120.200 -0.000 0.000 2.122 34 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 34 E C 1.468 178.032 176.600 -0.061 0.000 0.977 34 E CA 1.064 57.433 56.400 -0.051 0.000 0.820 34 E CB -0.092 29.559 29.700 -0.081 0.000 0.770 34 E HN 0.583 nan 8.360 nan 0.000 0.462 35 c N -0.102 118.474 118.600 -0.039 0.000 2.435 35 c HA -0.017 4.552 4.570 -0.000 0.000 0.279 35 c C 2.477 176.651 174.090 0.139 0.000 1.321 35 c CA 0.582 56.907 56.329 -0.005 0.000 1.752 35 c CB -0.823 41.668 42.510 -0.032 0.000 1.959 35 c HN 0.296 nan 8.230 nan 0.000 0.500 36 V N 1.227 121.230 119.914 0.149 0.000 2.343 36 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 36 V C 2.496 178.703 176.094 0.189 0.000 1.051 36 V CA 2.170 64.603 62.300 0.222 0.000 1.036 36 V CB -0.862 31.110 31.823 0.249 0.000 0.654 36 V HN 0.666 nan 8.190 nan 0.000 0.451 37 L N 0.048 121.279 121.223 0.013 0.000 2.046 37 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 37 L C 2.469 179.238 176.870 -0.168 0.000 1.077 37 L CA 2.399 57.048 54.840 -0.319 0.000 0.747 37 L CB -0.902 40.756 42.059 -0.668 0.000 0.896 37 L HN 0.477 nan 8.230 nan 0.000 0.432 38 c N -0.747 117.783 118.600 -0.117 0.000 2.432 38 c HA -0.206 4.364 4.570 -0.000 0.000 0.277 38 c C 2.639 176.619 174.090 -0.184 0.000 1.249 38 c CA 0.860 57.089 56.329 -0.166 0.000 1.725 38 c CB -1.378 41.008 42.510 -0.206 0.000 2.028 38 c HN 0.608 nan 8.230 nan 0.000 0.477 39 F N 1.057 120.988 119.950 -0.031 0.000 2.269 39 F HA -0.041 4.486 4.527 -0.000 0.000 0.301 39 F C 2.571 178.383 175.800 0.020 0.000 1.082 39 F CA 1.764 59.766 58.000 0.003 0.000 1.360 39 F CB -0.265 38.751 39.000 0.026 0.000 1.041 39 F HN 0.305 nan 8.300 nan 0.000 0.512 40 E N -0.374 119.925 120.200 0.166 0.000 2.230 40 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 40 E C 1.801 178.431 176.600 0.051 0.000 0.987 40 E CA 0.371 56.858 56.400 0.145 0.000 0.841 40 E CB -0.302 29.537 29.700 0.232 0.000 0.783 40 E HN 0.362 nan 8.360 nan 0.000 0.481 41 N N 0.981 119.663 118.700 -0.029 0.000 2.135 41 N HA -0.064 4.676 4.740 -0.000 0.000 0.186 41 N C 1.833 177.308 175.510 -0.059 0.000 1.027 41 N CA 0.722 53.736 53.050 -0.060 0.000 0.849 41 N CB -0.161 38.260 38.487 -0.110 0.000 1.002 41 N HN 0.101 nan 8.380 nan 0.000 0.425 42 R N 1.144 121.584 120.500 -0.100 0.000 2.088 42 R HA -0.134 4.205 4.340 -0.000 0.000 0.232 42 R C 2.223 178.508 176.300 -0.025 0.000 1.136 42 R CA 1.839 57.872 56.100 -0.112 0.000 0.926 42 R CB -0.260 29.890 30.300 -0.250 0.000 0.837 42 R HN 0.373 nan 8.270 nan 0.000 0.429 43 K N 0.834 121.255 120.400 0.035 0.000 2.097 43 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 43 K C 1.724 178.351 176.600 0.045 0.000 1.050 43 K CA 1.548 57.874 56.287 0.066 0.000 0.938 43 K CB -0.063 32.509 32.500 0.120 0.000 0.718 43 K HN 0.114 nan 8.250 nan 0.000 0.442 44 R N 0.515 121.039 120.500 0.040 0.000 2.297 44 R HA 0.118 4.457 4.340 -0.000 0.000 0.197 44 R C 0.023 176.331 176.300 0.014 0.000 0.943 44 R CA 0.082 56.202 56.100 0.034 0.000 1.038 44 R CB 0.080 30.407 30.300 0.045 0.000 0.957 44 R HN 0.229 nan 8.270 nan 0.000 0.484 45 Q N 1.175 120.975 119.800 0.000 0.000 2.460 45 Q HA -0.152 4.188 4.340 -0.000 0.000 0.311 45 Q C -0.428 175.564 176.000 -0.013 0.000 1.396 45 Q CA 1.448 57.244 55.803 -0.012 0.000 0.838 45 Q CB -1.542 27.192 28.738 -0.007 0.000 1.140 45 Q HN 0.594 nan 8.270 nan 0.000 0.415 46 T N -4.550 109.993 114.554 -0.018 0.000 2.919 46 T HA 0.625 4.975 4.350 -0.000 0.000 0.282 46 T C 0.496 175.173 174.700 -0.039 0.000 1.020 46 T CA -0.227 61.862 62.100 -0.018 0.000 0.994 46 T CB 2.274 71.139 68.868 -0.004 0.000 1.180 46 T HN 0.012 nan 8.240 nan 0.000 0.566 47 S N 0.117 115.794 115.700 -0.039 0.000 2.977 47 S HA 0.330 4.800 4.470 -0.000 0.000 0.250 47 S C 0.199 174.761 174.600 -0.062 0.000 1.005 47 S CA -0.608 57.560 58.200 -0.054 0.000 1.081 47 S CB -0.517 62.656 63.200 -0.044 0.000 1.018 47 S HN 0.605 nan 8.310 nan 0.000 0.539 48 I N 3.077 123.604 120.570 -0.071 0.000 2.880 48 I HA 0.018 4.187 4.170 -0.000 0.000 0.296 48 I C 0.376 176.426 176.117 -0.111 0.000 1.220 48 I CA 0.872 62.122 61.300 -0.084 0.000 1.435 48 I CB -0.137 37.797 38.000 -0.110 0.000 1.339 48 I HN 0.306 nan 8.210 nan 0.000 0.583 49 L N 6.192 127.363 121.223 -0.087 0.000 2.267 49 L HA 0.583 4.923 4.340 -0.000 0.000 0.264 49 L C -0.124 176.692 176.870 -0.090 0.000 1.021 49 L CA -0.875 53.911 54.840 -0.090 0.000 0.861 49 L CB 0.913 42.934 42.059 -0.063 0.000 1.443 49 L HN 0.258 nan 8.230 nan 0.000 0.475 50 I N 0.591 121.114 120.570 -0.078 0.000 2.297 50 I HA 0.114 4.284 4.170 -0.000 0.000 0.291 50 I C 0.994 177.091 176.117 -0.033 0.000 1.033 50 I CA 0.038 61.302 61.300 -0.059 0.000 1.253 50 I CB 1.308 39.270 38.000 -0.063 0.000 1.396 50 I HN 0.691 nan 8.210 nan 0.000 0.476 51 Q N 5.806 125.597 119.800 -0.016 0.000 1.948 51 Q HA -0.131 4.209 4.340 -0.000 0.000 0.205 51 Q C 0.430 176.426 176.000 -0.007 0.000 0.992 51 Q CA 1.634 57.433 55.803 -0.006 0.000 0.849 51 Q CB 0.236 28.978 28.738 0.007 0.000 0.918 51 Q HN 0.627 nan 8.270 nan 0.000 0.421 52 K N -0.557 119.841 120.400 -0.002 0.000 2.502 52 K HA 0.392 4.712 4.320 -0.000 0.000 0.257 52 K C -0.860 175.738 176.600 -0.003 0.000 0.938 52 K CA -0.566 55.720 56.287 -0.003 0.000 0.819 52 K CB 1.967 34.468 32.500 0.003 0.000 1.333 52 K HN 0.022 nan 8.250 nan 0.000 0.434 53 S N 1.093 116.788 115.700 -0.008 0.000 2.600 53 S HA 0.545 5.015 4.470 -0.000 0.000 0.265 53 S C 0.571 175.165 174.600 -0.010 0.000 1.325 53 S CA 1.002 59.194 58.200 -0.013 0.000 1.002 53 S CB -0.244 62.947 63.200 -0.014 0.000 0.921 53 S HN 1.402 nan 8.310 nan 0.000 0.554 54 G N 1.974 110.760 108.800 -0.023 0.000 2.860 54 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.553 54 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.553 54 G C -3.178 171.717 174.900 -0.009 0.000 1.439 54 G CA -0.539 44.548 45.100 -0.021 0.000 0.879 54 G HN 0.778 nan 8.290 nan 0.000 0.545 55 P HA 0.371 nan 4.420 nan 0.000 0.270 55 P C 0.768 178.082 177.300 0.024 0.000 1.223 55 P CA -0.434 62.678 63.100 0.019 0.000 0.785 55 P CB 0.457 32.180 31.700 0.038 0.000 0.923 56 c N 0.000 118.617 118.600 0.029 0.000 0.000 56 c HA 0.000 4.570 4.570 -0.000 0.000 0.000 56 c CA 0.000 56.345 56.329 0.027 0.000 0.000 56 c CB 0.000 42.529 42.510 0.031 0.000 0.000 56 c HN 0.000 nan 8.230 nan 0.000 0.000