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 3fil_1_A DATA FIRST_RESID 2 DATA SEQUENCE QYKLILNGKT LKGVLTIEAV DAATAEKVFK QYANDLGVDG EWTYDDATKT DATA SEQUENCE FTVTE 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.888 176.000 -0.187 0.000 1.003 2 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 2 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 3 Y N 0.276 120.727 120.300 0.252 0.000 2.485 3 Y HA 0.605 5.101 4.550 -0.090 0.000 0.345 3 Y C 0.176 176.414 175.900 0.564 0.000 0.998 3 Y CA -0.687 57.671 58.100 0.429 0.000 1.059 3 Y CB 2.183 40.966 38.460 0.538 0.000 1.234 3 Y HN 0.239 nan 8.280 nan 0.000 0.461 4 K N 1.920 122.725 120.400 0.677 0.000 2.328 4 K HA 0.665 4.923 4.320 -0.104 0.000 0.246 4 K C -1.889 174.784 176.600 0.121 0.000 0.955 4 K CA -1.100 55.425 56.287 0.398 0.000 0.817 4 K CB 2.665 35.288 32.500 0.204 0.000 1.208 4 K HN 0.441 nan 8.250 nan 0.000 0.432 5 L N 3.380 124.389 121.223 -0.357 0.000 2.349 5 L HA 0.422 4.699 4.340 -0.104 0.000 0.278 5 L C -1.265 175.473 176.870 -0.221 0.000 0.996 5 L CA -0.628 53.893 54.840 -0.532 0.000 0.825 5 L CB 1.150 42.482 42.059 -1.212 0.000 1.243 5 L HN 0.485 nan 8.230 nan 0.000 0.412 6 I N 6.359 126.853 120.570 -0.127 0.000 2.337 6 I HA 0.194 4.301 4.170 -0.104 0.000 0.291 6 I C -0.345 175.679 176.117 -0.154 0.000 1.046 6 I CA -0.223 61.015 61.300 -0.104 0.000 1.324 6 I CB 0.813 38.772 38.000 -0.069 0.000 1.409 6 I HN 0.504 nan 8.210 nan 0.000 0.494 7 L N 7.679 128.823 121.223 -0.132 0.000 2.262 7 L HA 0.334 4.611 4.340 -0.104 0.000 0.288 7 L C 0.467 177.271 176.870 -0.111 0.000 1.035 7 L CA 0.025 54.780 54.840 -0.142 0.000 0.820 7 L CB 0.181 42.181 42.059 -0.097 0.000 1.204 7 L HN 0.374 nan 8.230 nan 0.000 0.424 8 N N 3.344 121.966 118.700 -0.131 0.000 3.105 8 N HA 0.260 4.938 4.740 -0.104 0.000 0.256 8 N C 0.267 175.725 175.510 -0.088 0.000 1.174 8 N CA -0.102 52.890 53.050 -0.096 0.000 1.030 8 N CB 1.451 39.882 38.487 -0.095 0.000 1.305 8 N HN 0.756 nan 8.380 nan 0.000 0.509 9 G N 0.437 109.196 108.800 -0.068 0.000 2.504 9 G HA2 0.114 4.012 3.960 -0.104 0.000 0.288 9 G HA3 0.114 4.012 3.960 -0.104 0.000 0.288 9 G C 1.038 175.916 174.900 -0.037 0.000 1.182 9 G CA -0.338 44.731 45.100 -0.052 0.000 0.894 9 G HN 0.123 nan 8.290 nan 0.000 0.521 10 K N -0.404 119.980 120.400 -0.028 0.000 2.148 10 K HA -0.061 4.197 4.320 -0.104 0.000 0.204 10 K C 2.108 178.698 176.600 -0.016 0.000 1.050 10 K CA 1.818 58.093 56.287 -0.020 0.000 0.942 10 K CB -0.158 32.334 32.500 -0.014 0.000 0.724 10 K HN 0.665 nan 8.250 nan 0.000 0.446 11 T N -2.468 112.077 114.554 -0.014 0.000 3.144 11 T HA 0.327 4.614 4.350 -0.104 0.000 0.290 11 T C 0.313 175.006 174.700 -0.012 0.000 0.966 11 T CA -0.633 61.460 62.100 -0.011 0.000 0.907 11 T CB -0.247 68.617 68.868 -0.006 0.000 1.152 11 T HN 0.028 nan 8.240 nan 0.000 0.532 12 L N -2.184 119.029 121.223 -0.016 0.000 2.415 12 L HA 0.934 5.212 4.340 -0.104 0.000 0.256 12 L C -1.128 175.726 176.870 -0.026 0.000 1.010 12 L CA -1.256 53.574 54.840 -0.017 0.000 0.826 12 L CB 1.951 44.002 42.059 -0.013 0.000 1.405 12 L HN 0.021 nan 8.230 nan 0.000 0.410 13 K N -0.201 120.183 120.400 -0.025 0.000 2.512 13 K HA 0.926 5.183 4.320 -0.104 0.000 0.263 13 K C -0.666 175.916 176.600 -0.029 0.000 0.966 13 K CA -0.129 56.138 56.287 -0.033 0.000 0.851 13 K CB 2.307 34.789 32.500 -0.031 0.000 1.395 13 K HN 1.250 nan 8.250 nan 0.000 0.440 14 G N 0.212 108.990 108.800 -0.036 0.000 2.367 14 G HA2 0.304 4.202 3.960 -0.104 0.000 0.272 14 G HA3 0.304 4.202 3.960 -0.104 0.000 0.272 14 G C -1.942 172.937 174.900 -0.034 0.000 1.271 14 G CA -0.496 44.588 45.100 -0.027 0.000 0.893 14 G HN 0.475 nan 8.290 nan 0.000 0.485 15 V N 0.549 120.451 119.914 -0.020 0.000 2.760 15 V HA 0.690 4.748 4.120 -0.104 0.000 0.309 15 V C -0.263 175.839 176.094 0.013 0.000 1.077 15 V CA -0.589 61.701 62.300 -0.016 0.000 0.910 15 V CB 1.571 33.397 31.823 0.004 0.000 1.008 15 V HN 0.717 nan 8.190 nan 0.000 0.424 16 L N 2.961 124.197 121.223 0.021 0.000 2.334 16 L HA 0.806 5.083 4.340 -0.104 0.000 0.273 16 L C -0.196 176.837 176.870 0.270 0.000 1.013 16 L CA -0.318 54.605 54.840 0.139 0.000 0.816 16 L CB 2.442 44.637 42.059 0.227 0.000 1.278 16 L HN 0.620 nan 8.230 nan 0.000 0.431 17 T N 3.633 118.373 114.554 0.310 0.000 2.881 17 T HA 0.682 4.969 4.350 -0.104 0.000 0.290 17 T C -0.512 174.377 174.700 0.316 0.000 1.000 17 T CA -0.395 61.914 62.100 0.347 0.000 0.978 17 T CB 1.767 70.754 68.868 0.198 0.000 0.997 17 T HN 0.529 nan 8.240 nan 0.000 0.443 18 I N -0.841 119.930 120.570 0.335 0.000 3.174 18 I HA 0.810 4.918 4.170 -0.104 0.000 0.313 18 I C -0.920 175.309 176.117 0.187 0.000 1.155 18 I CA -1.152 60.259 61.300 0.186 0.000 0.977 18 I CB 2.249 40.259 38.000 0.017 0.000 1.248 18 I HN 0.329 nan 8.210 nan 0.000 0.453 19 E N 2.450 122.727 120.200 0.129 0.000 2.216 19 E HA 0.778 5.066 4.350 -0.104 0.000 0.279 19 E C -1.445 175.226 176.600 0.118 0.000 0.997 19 E CA -0.529 55.957 56.400 0.143 0.000 0.817 19 E CB 1.931 31.686 29.700 0.091 0.000 1.096 19 E HN 0.908 nan 8.360 nan 0.000 0.393 20 A N 2.944 125.887 122.820 0.205 0.000 2.606 20 A HA 0.405 4.663 4.320 -0.104 0.000 0.293 20 A C 0.636 178.305 177.584 0.143 0.000 1.082 20 A CA -0.075 52.003 52.037 0.069 0.000 0.685 20 A CB 0.721 19.621 19.000 -0.167 0.000 1.284 20 A HN 0.494 nan 8.150 nan 0.000 0.408 21 V N -1.564 118.371 119.914 0.036 0.000 2.626 21 V HA 0.228 4.285 4.120 -0.104 0.000 0.252 21 V C 0.316 176.457 176.094 0.079 0.000 1.067 21 V CA 2.142 64.472 62.300 0.051 0.000 1.081 21 V CB -1.279 30.545 31.823 0.003 0.000 0.686 21 V HN 1.113 nan 8.190 nan 0.000 0.468 22 D N -2.996 117.413 120.400 0.015 0.000 2.725 22 D HA 0.561 5.139 4.640 -0.104 0.000 0.292 22 D C 0.516 176.682 176.300 -0.224 0.000 1.288 22 D CA -0.023 53.991 54.000 0.022 0.000 0.784 22 D CB 1.046 41.849 40.800 0.005 0.000 1.308 22 D HN 0.155 nan 8.370 nan 0.000 0.429 23 A N 0.216 122.960 122.820 -0.127 0.000 1.930 23 A HA 0.251 4.508 4.320 -0.104 0.000 0.217 23 A C 2.122 179.565 177.584 -0.235 0.000 1.175 23 A CA 2.494 54.371 52.037 -0.267 0.000 0.627 23 A CB -1.210 17.719 19.000 -0.117 0.000 0.815 23 A HN 0.841 nan 8.150 nan 0.000 0.443 24 A N -0.908 121.810 122.820 -0.170 0.000 1.933 24 A HA -0.074 4.183 4.320 -0.104 0.000 0.218 24 A C 2.285 179.725 177.584 -0.241 0.000 1.175 24 A CA 2.264 54.199 52.037 -0.170 0.000 0.628 24 A CB -1.150 17.778 19.000 -0.120 0.000 0.814 24 A HN 0.427 nan 8.150 nan 0.000 0.444 25 T N 0.222 114.625 114.554 -0.252 0.000 2.737 25 T HA 0.031 4.319 4.350 -0.104 0.000 0.265 25 T C 2.259 176.714 174.700 -0.408 0.000 1.038 25 T CA 1.436 63.367 62.100 -0.282 0.000 1.144 25 T CB -0.450 68.287 68.868 -0.219 0.000 0.866 25 T HN 0.587 nan 8.240 nan 0.000 0.434 26 A N 1.466 123.969 122.820 -0.527 0.000 1.940 26 A HA -0.179 4.079 4.320 -0.104 0.000 0.219 26 A C 2.220 179.353 177.584 -0.751 0.000 1.176 26 A CA 1.930 53.548 52.037 -0.699 0.000 0.631 26 A CB -0.641 17.842 19.000 -0.862 0.000 0.814 26 A HN 0.605 nan 8.150 nan 0.000 0.446 27 E N -0.139 119.643 120.200 -0.697 0.000 2.085 27 E HA -0.260 4.028 4.350 -0.104 0.000 0.194 27 E C 2.114 178.332 176.600 -0.636 0.000 0.994 27 E CA 1.583 57.472 56.400 -0.851 0.000 0.801 27 E CB -0.156 29.239 29.700 -0.509 0.000 0.743 27 E HN 0.651 nan 8.360 nan 0.000 0.453 28 K N 0.303 120.414 120.400 -0.481 0.000 2.026 28 K HA -0.134 4.123 4.320 -0.104 0.000 0.208 28 K C 2.102 178.458 176.600 -0.407 0.000 1.048 28 K CA 1.431 57.480 56.287 -0.396 0.000 0.929 28 K CB -0.014 32.302 32.500 -0.307 0.000 0.713 28 K HN 0.042 nan 8.250 nan 0.000 0.439 29 V N 1.084 120.709 119.914 -0.483 0.000 2.295 29 V HA -0.233 3.824 4.120 -0.104 0.000 0.246 29 V C 2.208 178.001 176.094 -0.502 0.000 1.049 29 V CA 1.731 63.676 62.300 -0.591 0.000 1.024 29 V CB -0.608 30.820 31.823 -0.659 0.000 0.648 29 V HN 0.231 nan 8.190 nan 0.000 0.447 30 F N 0.588 120.336 119.950 -0.335 0.000 2.186 30 F HA -0.078 4.382 4.527 -0.111 0.000 0.299 30 F C 2.304 178.119 175.800 0.025 0.000 1.090 30 F CA 1.069 59.016 58.000 -0.089 0.000 1.307 30 F CB -0.742 38.218 39.000 -0.066 0.000 1.019 30 F HN 0.105 nan 8.300 nan 0.000 0.489 31 K N -0.098 120.233 120.400 -0.114 0.000 2.097 31 K HA -0.238 4.019 4.320 -0.104 0.000 0.206 31 K C 2.150 178.757 176.600 0.013 0.000 1.049 31 K CA 1.428 57.648 56.287 -0.113 0.000 0.933 31 K CB -0.318 31.918 32.500 -0.441 0.000 0.717 31 K HN 0.328 nan 8.250 nan 0.000 0.442 32 Q N 0.011 119.748 119.800 -0.106 0.000 2.020 32 Q HA -0.215 4.063 4.340 -0.104 0.000 0.202 32 Q C 1.761 177.800 176.000 0.064 0.000 0.982 32 Q CA 1.662 57.405 55.803 -0.100 0.000 0.838 32 Q CB -0.072 28.502 28.738 -0.273 0.000 0.899 32 Q HN 0.304 nan 8.270 nan 0.000 0.423 33 Y N -0.023 120.338 120.300 0.102 0.000 2.200 33 Y HA -0.080 4.415 4.550 -0.092 0.000 0.290 33 Y C 2.418 178.398 175.900 0.134 0.000 1.137 33 Y CA 0.760 58.934 58.100 0.125 0.000 1.163 33 Y CB -1.118 37.449 38.460 0.178 0.000 0.988 33 Y HN 0.291 nan 8.280 nan 0.000 0.518 34 A N 0.299 123.323 122.820 0.340 0.000 1.883 34 A HA -0.251 4.007 4.320 -0.104 0.000 0.217 34 A C 2.330 180.024 177.584 0.182 0.000 1.186 34 A CA 1.913 54.096 52.037 0.244 0.000 0.624 34 A CB -0.956 18.231 19.000 0.311 0.000 0.822 34 A HN 0.549 nan 8.150 nan 0.000 0.444 35 N N -0.279 118.530 118.700 0.181 0.000 2.244 35 N HA -0.178 4.499 4.740 -0.104 0.000 0.183 35 N C 0.898 176.470 175.510 0.103 0.000 1.016 35 N CA 1.486 54.609 53.050 0.123 0.000 0.866 35 N CB -0.268 38.276 38.487 0.094 0.000 0.980 35 N HN 0.370 nan 8.380 nan 0.000 0.430 36 D N 1.010 121.486 120.400 0.126 0.000 2.158 36 D HA -0.137 4.440 4.640 -0.104 0.000 0.197 36 D C 1.691 178.041 176.300 0.083 0.000 0.995 36 D CA 0.760 54.826 54.000 0.111 0.000 0.846 36 D CB -0.193 40.703 40.800 0.159 0.000 0.941 36 D HN 0.371 nan 8.370 nan 0.000 0.456 37 L N -0.673 120.604 121.223 0.090 0.000 2.599 37 L HA 0.153 4.430 4.340 -0.104 0.000 0.230 37 L C 1.500 178.398 176.870 0.047 0.000 1.141 37 L CA 0.376 55.251 54.840 0.059 0.000 0.877 37 L CB -0.083 42.010 42.059 0.056 0.000 1.009 37 L HN 0.126 nan 8.230 nan 0.000 0.447 38 G N -0.041 108.792 108.800 0.055 0.000 2.159 38 G HA2 -0.240 3.657 3.960 -0.104 0.000 0.256 38 G HA3 -0.240 3.657 3.960 -0.104 0.000 0.256 38 G C 0.123 175.049 174.900 0.044 0.000 0.977 38 G CA 0.012 45.139 45.100 0.044 0.000 0.652 38 G HN 0.120 nan 8.290 nan 0.000 0.531 39 V N 1.704 121.652 119.914 0.056 0.000 2.350 39 V HA 0.529 4.586 4.120 -0.104 0.000 0.276 39 V C -0.426 175.719 176.094 0.085 0.000 1.028 39 V CA -0.696 61.631 62.300 0.045 0.000 0.860 39 V CB 1.599 33.432 31.823 0.017 0.000 0.990 39 V HN 0.289 nan 8.190 nan 0.000 0.453 40 D N 3.511 123.956 120.400 0.075 0.000 2.646 40 D HA 0.748 5.325 4.640 -0.104 0.000 0.245 40 D C 0.157 176.505 176.300 0.079 0.000 1.099 40 D CA -0.017 54.057 54.000 0.124 0.000 0.849 40 D CB 2.946 43.811 40.800 0.108 0.000 1.448 40 D HN 0.745 nan 8.370 nan 0.000 0.489 41 G N 0.950 109.819 108.800 0.114 0.000 2.500 41 G HA2 0.193 4.090 3.960 -0.104 0.000 0.299 41 G HA3 0.193 4.090 3.960 -0.104 0.000 0.299 41 G C -1.288 173.656 174.900 0.072 0.000 1.242 41 G CA -0.521 44.593 45.100 0.023 0.000 0.859 41 G HN 0.219 nan 8.290 nan 0.000 0.481 42 E N -0.468 119.713 120.200 -0.032 0.000 2.266 42 E HA 0.447 4.735 4.350 -0.104 0.000 0.277 42 E C -1.297 175.243 176.600 -0.100 0.000 1.018 42 E CA -0.205 56.229 56.400 0.057 0.000 0.840 42 E CB 1.798 31.521 29.700 0.038 0.000 1.082 42 E HN 0.374 nan 8.360 nan 0.000 0.395 43 W N 0.798 122.141 121.300 0.072 0.000 2.632 43 W HA 0.348 4.987 4.660 -0.035 0.000 0.328 43 W C 0.200 176.799 176.519 0.134 0.000 1.044 43 W CA -0.405 57.011 57.345 0.118 0.000 1.225 43 W CB 1.607 31.149 29.460 0.137 0.000 1.396 43 W HN 0.312 nan 8.180 nan 0.000 0.499 44 T N -0.461 114.292 114.554 0.331 0.000 2.906 44 T HA 0.667 4.955 4.350 -0.104 0.000 0.295 44 T C -1.889 173.018 174.700 0.345 0.000 1.075 44 T CA -0.754 61.505 62.100 0.265 0.000 1.005 44 T CB 2.250 71.191 68.868 0.122 0.000 1.136 44 T HN 0.316 nan 8.240 nan 0.000 0.498 45 Y N 0.926 121.256 120.300 0.050 0.000 2.421 45 Y HA 0.550 5.047 4.550 -0.087 0.000 0.339 45 Y C -1.635 174.189 175.900 -0.127 0.000 0.996 45 Y CA -1.337 56.663 58.100 -0.166 0.000 1.046 45 Y CB 2.097 40.371 38.460 -0.310 0.000 1.226 45 Y HN 0.843 nan 8.280 nan 0.000 0.445 46 D N 4.522 124.473 120.400 -0.748 0.000 2.454 46 D HA 0.151 4.728 4.640 -0.104 0.000 0.225 46 D C 0.330 176.061 176.300 -0.950 0.000 1.081 46 D CA -0.355 53.283 54.000 -0.602 0.000 0.864 46 D CB 0.835 41.447 40.800 -0.314 0.000 1.040 46 D HN 0.736 nan 8.370 nan 0.000 0.517 47 D N 2.791 122.729 120.400 -0.770 0.000 2.178 47 D HA -0.168 4.409 4.640 -0.104 0.000 0.201 47 D C 1.671 177.824 176.300 -0.245 0.000 0.980 47 D CA 0.979 54.688 54.000 -0.484 0.000 0.842 47 D CB -0.390 40.344 40.800 -0.111 0.000 0.948 47 D HN 0.309 nan 8.370 nan 0.000 0.472 48 A N 0.227 122.925 122.820 -0.203 0.000 2.019 48 A HA -0.041 4.217 4.320 -0.104 0.000 0.219 48 A C 2.110 179.624 177.584 -0.117 0.000 1.164 48 A CA 2.097 54.061 52.037 -0.121 0.000 0.644 48 A CB -0.659 18.281 19.000 -0.099 0.000 0.805 48 A HN 0.456 nan 8.150 nan 0.000 0.449 49 T N -5.055 109.404 114.554 -0.159 0.000 3.091 49 T HA 0.301 4.589 4.350 -0.104 0.000 0.277 49 T C 0.323 174.966 174.700 -0.096 0.000 0.996 49 T CA 0.228 62.262 62.100 -0.110 0.000 0.897 49 T CB -0.286 68.528 68.868 -0.091 0.000 1.109 49 T HN 0.398 nan 8.240 nan 0.000 0.534 50 K N 1.339 121.658 120.400 -0.136 0.000 3.071 50 K HA -0.130 4.127 4.320 -0.104 0.000 0.262 50 K C -0.804 175.930 176.600 0.222 0.000 0.977 50 K CA 0.743 57.069 56.287 0.064 0.000 0.721 50 K CB -2.091 30.358 32.500 -0.085 0.000 1.293 50 K HN 0.499 nan 8.250 nan 0.000 0.475 51 T N 0.650 115.189 114.554 -0.026 0.000 2.809 51 T HA 0.520 4.807 4.350 -0.104 0.000 0.284 51 T C -0.232 174.504 174.700 0.061 0.000 0.992 51 T CA -0.574 61.585 62.100 0.098 0.000 0.957 51 T CB 0.508 69.384 68.868 0.013 0.000 0.942 51 T HN 0.064 nan 8.240 nan 0.000 0.439 52 F N 2.170 122.328 119.950 0.348 0.000 2.377 52 F HA 0.588 5.052 4.527 -0.106 0.000 0.328 52 F C 1.321 177.159 175.800 0.062 0.000 1.094 52 F CA -0.644 57.555 58.000 0.332 0.000 1.093 52 F CB 1.279 40.532 39.000 0.422 0.000 1.214 52 F HN 0.446 nan 8.300 nan 0.000 0.518 53 T N -0.049 114.624 114.554 0.199 0.000 2.886 53 T HA 0.641 4.929 4.350 -0.104 0.000 0.292 53 T C -1.421 173.093 174.700 -0.311 0.000 1.012 53 T CA -0.831 61.235 62.100 -0.058 0.000 0.982 53 T CB 1.404 70.238 68.868 -0.057 0.000 1.018 53 T HN 0.582 nan 8.240 nan 0.000 0.451 54 V N 3.283 122.850 119.914 -0.578 0.000 2.495 54 V HA 0.724 4.781 4.120 -0.104 0.000 0.298 54 V C -0.632 175.186 176.094 -0.461 0.000 1.031 54 V CA -0.174 61.572 62.300 -0.922 0.000 0.871 54 V CB 1.940 32.875 31.823 -1.481 0.000 0.988 54 V HN 1.182 nan 8.190 nan 0.000 0.432 55 T N 6.537 120.877 114.554 -0.356 0.000 2.815 55 T HA 0.375 4.662 4.350 -0.104 0.000 0.289 55 T C -0.247 174.368 174.700 -0.142 0.000 1.000 55 T CA -0.176 61.810 62.100 -0.190 0.000 0.958 55 T CB 1.222 70.016 68.868 -0.124 0.000 0.944 55 T HN 0.874 nan 8.240 nan 0.000 0.442 56 E N 0.000 120.135 120.200 -0.108 0.000 2.725 56 E HA 0.000 4.288 4.350 -0.104 0.000 0.291 56 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 56 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 56 E HN 0.000 nan 8.360 nan 0.000 0.440