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 1pgb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTYKLILNGK TLKGETTTEA VDAATAEKVF KQYANDNGVD GEWTYDDATK DATA SEQUENCE TFTVTE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.202 176.300 -0.164 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.092 0.000 0.988 1 M CB 0.000 32.523 32.600 -0.129 0.000 1.302 2 T N 3.636 118.058 114.554 -0.219 0.000 2.806 2 T HA 0.621 4.973 4.350 0.003 0.000 0.290 2 T C -1.437 173.094 174.700 -0.283 0.000 0.966 2 T CA 0.029 62.053 62.100 -0.126 0.000 1.060 2 T CB 0.233 69.076 68.868 -0.040 0.000 0.927 2 T HN 0.428 nan 8.240 nan 0.000 0.485 3 Y N 1.367 121.798 120.300 0.218 0.000 2.509 3 Y HA 0.586 5.138 4.550 0.003 0.000 0.341 3 Y C 0.406 176.591 175.900 0.474 0.000 1.038 3 Y CA -1.064 57.267 58.100 0.386 0.000 1.089 3 Y CB 1.806 40.559 38.460 0.490 0.000 1.241 3 Y HN 0.425 nan 8.280 nan 0.000 0.468 4 K N 1.911 122.668 120.400 0.596 0.000 2.267 4 K HA 0.733 5.055 4.320 0.003 0.000 0.246 4 K C -2.076 174.655 176.600 0.218 0.000 0.954 4 K CA -0.969 55.529 56.287 0.352 0.000 0.824 4 K CB 1.774 34.388 32.500 0.189 0.000 1.167 4 K HN 0.607 nan 8.250 nan 0.000 0.431 5 L N 4.498 125.604 121.223 -0.195 0.000 2.409 5 L HA 0.505 4.847 4.340 0.003 0.000 0.272 5 L C -1.485 175.287 176.870 -0.164 0.000 0.980 5 L CA -0.337 54.274 54.840 -0.381 0.000 0.826 5 L CB 1.484 42.862 42.059 -1.134 0.000 1.268 5 L HN 0.596 nan 8.230 nan 0.000 0.407 6 I N 6.066 126.584 120.570 -0.087 0.000 2.321 6 I HA 0.333 4.505 4.170 0.003 0.000 0.291 6 I C -0.788 175.259 176.117 -0.117 0.000 0.998 6 I CA -0.470 60.787 61.300 -0.071 0.000 1.227 6 I CB 1.329 39.304 38.000 -0.041 0.000 1.368 6 I HN 0.489 nan 8.210 nan 0.000 0.466 7 L N 6.539 127.705 121.223 -0.096 0.000 2.272 7 L HA 0.356 4.697 4.340 0.003 0.000 0.289 7 L C 0.064 176.875 176.870 -0.098 0.000 1.032 7 L CA -0.155 54.615 54.840 -0.116 0.000 0.810 7 L CB 0.883 42.908 42.059 -0.056 0.000 1.205 7 L HN 0.521 nan 8.230 nan 0.000 0.422 8 N N 2.211 120.836 118.700 -0.126 0.000 2.723 8 N HA 0.319 5.061 4.740 0.003 0.000 0.290 8 N C -0.082 175.369 175.510 -0.098 0.000 1.882 8 N CA -0.277 52.717 53.050 -0.094 0.000 0.851 8 N CB 0.809 39.243 38.487 -0.088 0.000 1.234 8 N HN 0.655 nan 8.380 nan 0.000 0.491 9 G N 0.349 109.094 108.800 -0.091 0.000 2.557 9 G HA2 0.168 4.130 3.960 0.003 0.000 0.292 9 G HA3 0.168 4.130 3.960 0.003 0.000 0.292 9 G C 0.587 175.453 174.900 -0.056 0.000 1.237 9 G CA -0.474 44.577 45.100 -0.082 0.000 0.978 9 G HN 0.383 nan 8.290 nan 0.000 0.498 10 K N -1.191 119.181 120.400 -0.047 0.000 2.103 10 K HA -0.006 4.315 4.320 0.003 0.000 0.204 10 K C 2.211 178.793 176.600 -0.031 0.000 1.052 10 K CA 1.491 57.757 56.287 -0.034 0.000 0.945 10 K CB -0.036 32.447 32.500 -0.028 0.000 0.722 10 K HN 0.367 nan 8.250 nan 0.000 0.443 11 T N 0.403 114.937 114.554 -0.034 0.000 3.038 11 T HA 0.185 4.536 4.350 0.003 0.000 0.244 11 T C 0.166 174.847 174.700 -0.032 0.000 1.016 11 T CA -0.052 62.030 62.100 -0.030 0.000 1.098 11 T CB 0.415 69.265 68.868 -0.030 0.000 0.954 11 T HN -0.001 nan 8.240 nan 0.000 0.469 12 L N 2.282 123.479 121.223 -0.042 0.000 2.296 12 L HA 0.527 4.868 4.340 0.003 0.000 0.286 12 L C -0.995 175.852 176.870 -0.037 0.000 1.023 12 L CA -0.479 54.338 54.840 -0.039 0.000 0.812 12 L CB 1.114 43.137 42.059 -0.060 0.000 1.223 12 L HN -0.053 nan 8.230 nan 0.000 0.421 13 K N 3.349 123.736 120.400 -0.022 0.000 2.426 13 K HA 0.845 5.167 4.320 0.003 0.000 0.251 13 K C -0.463 176.134 176.600 -0.005 0.000 0.941 13 K CA -0.600 55.673 56.287 -0.022 0.000 0.808 13 K CB 2.563 35.050 32.500 -0.022 0.000 1.265 13 K HN 0.818 nan 8.250 nan 0.000 0.432 14 G N 1.312 110.107 108.800 -0.008 0.000 2.302 14 G HA2 0.025 3.986 3.960 0.003 0.000 0.264 14 G HA3 0.025 3.986 3.960 0.003 0.000 0.264 14 G C -1.790 173.108 174.900 -0.002 0.000 1.335 14 G CA -0.832 44.270 45.100 0.003 0.000 0.982 14 G HN 0.489 nan 8.290 nan 0.000 0.473 15 E N -0.557 119.647 120.200 0.007 0.000 2.331 15 E HA 0.651 5.003 4.350 0.003 0.000 0.275 15 E C -0.929 175.673 176.600 0.002 0.000 0.895 15 E CA -0.694 55.703 56.400 -0.006 0.000 0.753 15 E CB 2.526 32.228 29.700 0.003 0.000 1.216 15 E HN 0.794 nan 8.360 nan 0.000 0.434 16 T N -1.188 113.351 114.554 -0.025 0.000 2.864 16 T HA 0.725 5.076 4.350 0.003 0.000 0.299 16 T C -0.212 174.529 174.700 0.069 0.000 1.166 16 T CA -0.931 61.165 62.100 -0.007 0.000 1.007 16 T CB 1.765 70.585 68.868 -0.080 0.000 1.219 16 T HN 0.533 nan 8.240 nan 0.000 0.506 17 T N -2.156 112.487 114.554 0.149 0.000 2.864 17 T HA 0.857 5.209 4.350 0.003 0.000 0.289 17 T C -0.686 174.186 174.700 0.286 0.000 1.082 17 T CA -0.786 61.485 62.100 0.284 0.000 1.009 17 T CB 1.993 70.963 68.868 0.170 0.000 1.234 17 T HN 0.963 nan 8.240 nan 0.000 0.526 18 T N 0.044 114.757 114.554 0.265 0.000 2.840 18 T HA 0.453 4.805 4.350 0.003 0.000 0.317 18 T C -1.989 172.766 174.700 0.091 0.000 1.401 18 T CA -0.653 61.483 62.100 0.059 0.000 1.028 18 T CB 1.796 70.524 68.868 -0.234 0.000 1.317 18 T HN 0.685 nan 8.240 nan 0.000 0.495 19 E N 1.294 121.518 120.200 0.040 0.000 2.191 19 E HA 0.729 5.081 4.350 0.003 0.000 0.278 19 E C -0.529 176.111 176.600 0.066 0.000 0.972 19 E CA -0.641 55.800 56.400 0.068 0.000 0.804 19 E CB 1.790 31.508 29.700 0.029 0.000 1.110 19 E HN 0.810 nan 8.360 nan 0.000 0.394 20 A N 1.345 124.265 122.820 0.166 0.000 2.606 20 A HA 0.414 4.736 4.320 0.003 0.000 0.293 20 A C 0.682 178.370 177.584 0.173 0.000 1.082 20 A CA -0.340 51.760 52.037 0.105 0.000 0.685 20 A CB 0.782 19.773 19.000 -0.014 0.000 1.284 20 A HN 0.384 nan 8.150 nan 0.000 0.408 21 V N -1.246 118.714 119.914 0.078 0.000 2.427 21 V HA 0.167 4.289 4.120 0.003 0.000 0.248 21 V C 0.440 176.609 176.094 0.125 0.000 1.051 21 V CA 2.300 64.647 62.300 0.079 0.000 1.048 21 V CB -0.944 30.895 31.823 0.027 0.000 0.666 21 V HN 1.046 nan 8.190 nan 0.000 0.456 22 D N -2.085 118.362 120.400 0.078 0.000 2.752 22 D HA 0.559 5.201 4.640 0.003 0.000 0.313 22 D C 0.805 176.997 176.300 -0.180 0.000 1.225 22 D CA -0.033 54.007 54.000 0.067 0.000 0.976 22 D CB 1.201 42.014 40.800 0.022 0.000 1.443 22 D HN 0.203 nan 8.370 nan 0.000 0.515 23 A N -0.117 122.591 122.820 -0.187 0.000 1.969 23 A HA 0.239 4.560 4.320 0.003 0.000 0.218 23 A C 2.030 179.421 177.584 -0.322 0.000 1.169 23 A CA 2.218 53.995 52.037 -0.434 0.000 0.635 23 A CB -1.046 17.731 19.000 -0.371 0.000 0.810 23 A HN 0.709 nan 8.150 nan 0.000 0.445 24 A N -1.102 121.593 122.820 -0.209 0.000 2.014 24 A HA 0.018 4.340 4.320 0.003 0.000 0.218 24 A C 2.203 179.660 177.584 -0.213 0.000 1.163 24 A CA 1.966 53.898 52.037 -0.176 0.000 0.652 24 A CB -0.834 18.096 19.000 -0.117 0.000 0.808 24 A HN 0.401 nan 8.150 nan 0.000 0.449 25 T N 0.043 114.463 114.554 -0.224 0.000 2.851 25 T HA 0.100 4.452 4.350 0.003 0.000 0.262 25 T C 2.236 176.732 174.700 -0.339 0.000 1.043 25 T CA 1.198 63.162 62.100 -0.226 0.000 1.140 25 T CB -0.294 68.476 68.868 -0.163 0.000 0.872 25 T HN 0.536 nan 8.240 nan 0.000 0.446 26 A N 1.459 123.998 122.820 -0.467 0.000 1.930 26 A HA -0.095 4.226 4.320 0.003 0.000 0.217 26 A C 2.205 179.302 177.584 -0.811 0.000 1.175 26 A CA 1.514 53.141 52.037 -0.685 0.000 0.627 26 A CB -0.509 18.010 19.000 -0.802 0.000 0.815 26 A HN 0.538 nan 8.150 nan 0.000 0.443 27 E N -0.150 119.657 120.200 -0.656 0.000 2.153 27 E HA -0.211 4.141 4.350 0.003 0.000 0.194 27 E C 1.970 178.295 176.600 -0.458 0.000 0.988 27 E CA 1.296 57.290 56.400 -0.676 0.000 0.811 27 E CB -0.082 29.431 29.700 -0.311 0.000 0.746 27 E HN 0.632 nan 8.360 nan 0.000 0.466 28 K N -0.095 120.093 120.400 -0.354 0.000 1.985 28 K HA -0.113 4.209 4.320 0.003 0.000 0.210 28 K C 2.115 178.583 176.600 -0.220 0.000 1.047 28 K CA 1.382 57.516 56.287 -0.254 0.000 0.932 28 K CB 0.013 32.390 32.500 -0.206 0.000 0.716 28 K HN -0.005 nan 8.250 nan 0.000 0.439 29 V N 0.945 120.694 119.914 -0.276 0.000 2.427 29 V HA -0.216 3.906 4.120 0.003 0.000 0.248 29 V C 2.033 178.088 176.094 -0.065 0.000 1.051 29 V CA 1.504 63.679 62.300 -0.208 0.000 1.048 29 V CB -0.522 31.127 31.823 -0.291 0.000 0.666 29 V HN 0.213 nan 8.190 nan 0.000 0.456 30 F N 0.634 120.487 119.950 -0.162 0.000 2.146 30 F HA -0.062 4.467 4.527 0.003 0.000 0.298 30 F C 2.356 178.225 175.800 0.115 0.000 1.096 30 F CA 0.871 58.861 58.000 -0.017 0.000 1.275 30 F CB -0.762 38.144 39.000 -0.157 0.000 1.008 30 F HN 0.099 nan 8.300 nan 0.000 0.480 31 K N 0.177 120.584 120.400 0.012 0.000 2.057 31 K HA -0.187 4.135 4.320 0.003 0.000 0.207 31 K C 1.990 178.636 176.600 0.078 0.000 1.049 31 K CA 1.285 57.525 56.287 -0.079 0.000 0.931 31 K CB -0.621 31.665 32.500 -0.357 0.000 0.714 31 K HN 0.418 nan 8.250 nan 0.000 0.440 32 Q N -0.330 119.504 119.800 0.056 0.000 2.084 32 Q HA -0.198 4.144 4.340 0.003 0.000 0.202 32 Q C 2.083 178.173 176.000 0.150 0.000 0.978 32 Q CA 1.536 57.383 55.803 0.072 0.000 0.844 32 Q CB -0.284 28.480 28.738 0.042 0.000 0.898 32 Q HN 0.364 nan 8.270 nan 0.000 0.426 33 Y N 0.879 121.233 120.300 0.091 0.000 2.224 33 Y HA -0.201 4.353 4.550 0.006 0.000 0.289 33 Y C 2.142 178.114 175.900 0.121 0.000 1.146 33 Y CA 1.315 59.483 58.100 0.114 0.000 1.182 33 Y CB -0.338 38.226 38.460 0.173 0.000 0.983 33 Y HN 0.064 nan 8.280 nan 0.000 0.524 34 A N 0.246 123.143 122.820 0.129 0.000 1.898 34 A HA -0.210 4.111 4.320 0.003 0.000 0.216 34 A C 2.113 179.693 177.584 -0.006 0.000 1.181 34 A CA 1.811 53.868 52.037 0.034 0.000 0.620 34 A CB -1.064 18.149 19.000 0.355 0.000 0.819 34 A HN 0.610 nan 8.150 nan 0.000 0.442 35 N N -0.082 118.655 118.700 0.061 0.000 2.244 35 N HA -0.132 4.610 4.740 0.003 0.000 0.183 35 N C 0.999 176.499 175.510 -0.016 0.000 1.016 35 N CA 1.522 54.591 53.050 0.032 0.000 0.866 35 N CB -0.175 38.338 38.487 0.044 0.000 0.980 35 N HN 0.354 nan 8.380 nan 0.000 0.430 36 D N -0.421 119.957 120.400 -0.037 0.000 2.224 36 D HA -0.011 4.631 4.640 0.003 0.000 0.205 36 D C 0.482 176.728 176.300 -0.089 0.000 0.965 36 D CA 0.738 54.712 54.000 -0.043 0.000 0.852 36 D CB -0.212 40.578 40.800 -0.017 0.000 0.947 36 D HN 0.359 nan 8.370 nan 0.000 0.494 37 N N -0.040 118.557 118.700 -0.172 0.000 2.295 37 N HA 0.102 4.843 4.740 0.003 0.000 0.221 37 N C 0.922 176.361 175.510 -0.118 0.000 1.129 37 N CA 0.324 53.263 53.050 -0.186 0.000 0.836 37 N CB 1.236 39.512 38.487 -0.351 0.000 1.040 37 N HN 0.096 nan 8.380 nan 0.000 0.494 38 G N 0.720 109.476 108.800 -0.072 0.000 2.187 38 G HA2 -0.282 3.679 3.960 0.003 0.000 0.261 38 G HA3 -0.282 3.679 3.960 0.003 0.000 0.261 38 G C 0.198 175.078 174.900 -0.033 0.000 1.000 38 G CA 0.246 45.322 45.100 -0.040 0.000 0.718 38 G HN 0.220 nan 8.290 nan 0.000 0.519 39 V N 0.563 120.452 119.914 -0.042 0.000 2.530 39 V HA 0.524 4.646 4.120 0.003 0.000 0.282 39 V C 0.120 176.230 176.094 0.026 0.000 1.048 39 V CA 0.374 62.654 62.300 -0.034 0.000 0.997 39 V CB 1.779 33.558 31.823 -0.074 0.000 0.987 39 V HN 0.386 nan 8.190 nan 0.000 0.477 40 D N 3.413 123.826 120.400 0.022 0.000 2.330 40 D HA 0.597 5.239 4.640 0.003 0.000 0.249 40 D C 0.032 176.359 176.300 0.045 0.000 1.306 40 D CA 0.147 54.192 54.000 0.075 0.000 0.956 40 D CB 0.972 41.804 40.800 0.053 0.000 1.261 40 D HN 0.666 nan 8.370 nan 0.000 0.544 41 G N 1.482 110.304 108.800 0.037 0.000 3.058 41 G HA2 0.466 4.428 3.960 0.003 0.000 0.282 41 G HA3 0.466 4.428 3.960 0.003 0.000 0.282 41 G C -0.850 174.064 174.900 0.023 0.000 1.248 41 G CA -0.646 44.435 45.100 -0.031 0.000 0.822 41 G HN 0.175 nan 8.290 nan 0.000 0.579 42 E N -0.591 119.589 120.200 -0.033 0.000 2.277 42 E HA 0.376 4.727 4.350 0.003 0.000 0.274 42 E C -1.374 175.210 176.600 -0.027 0.000 1.022 42 E CA -0.213 56.231 56.400 0.074 0.000 0.853 42 E CB 1.935 31.663 29.700 0.047 0.000 1.086 42 E HN 0.382 nan 8.360 nan 0.000 0.397 43 W N 0.592 121.937 121.300 0.074 0.000 2.666 43 W HA 0.374 5.033 4.660 -0.001 0.000 0.334 43 W C 0.101 176.696 176.519 0.127 0.000 1.051 43 W CA -0.396 57.019 57.345 0.117 0.000 1.224 43 W CB 1.753 31.299 29.460 0.143 0.000 1.405 43 W HN 0.348 nan 8.180 nan 0.000 0.513 44 T N -0.391 114.377 114.554 0.356 0.000 2.906 44 T HA 0.652 5.004 4.350 0.003 0.000 0.295 44 T C -1.929 172.954 174.700 0.305 0.000 1.061 44 T CA -0.741 61.514 62.100 0.258 0.000 1.000 44 T CB 2.176 71.115 68.868 0.119 0.000 1.103 44 T HN 0.338 nan 8.240 nan 0.000 0.486 45 Y N 1.226 121.545 120.300 0.031 0.000 2.386 45 Y HA 0.579 5.130 4.550 0.001 0.000 0.334 45 Y C -1.769 174.048 175.900 -0.139 0.000 1.002 45 Y CA -1.233 56.752 58.100 -0.192 0.000 1.068 45 Y CB 2.001 40.253 38.460 -0.347 0.000 1.203 45 Y HN 0.855 nan 8.280 nan 0.000 0.443 46 D N 4.381 124.230 120.400 -0.918 0.000 2.453 46 D HA 0.148 4.790 4.640 0.003 0.000 0.238 46 D C -0.038 175.672 176.300 -0.985 0.000 1.088 46 D CA -0.154 53.428 54.000 -0.697 0.000 0.854 46 D CB 1.416 42.014 40.800 -0.337 0.000 1.076 46 D HN 0.793 nan 8.370 nan 0.000 0.533 47 D N 2.404 122.324 120.400 -0.800 0.000 2.347 47 D HA 0.023 4.665 4.640 0.003 0.000 0.215 47 D C 1.550 177.750 176.300 -0.167 0.000 0.976 47 D CA 0.733 54.487 54.000 -0.409 0.000 0.884 47 D CB 0.378 41.127 40.800 -0.086 0.000 0.915 47 D HN 0.417 nan 8.370 nan 0.000 0.526 48 A N -0.723 121.991 122.820 -0.176 0.000 2.123 48 A HA 0.053 4.374 4.320 0.003 0.000 0.214 48 A C 1.881 179.413 177.584 -0.086 0.000 1.152 48 A CA 1.562 53.540 52.037 -0.099 0.000 0.728 48 A CB -0.165 18.783 19.000 -0.087 0.000 0.814 48 A HN 0.331 nan 8.150 nan 0.000 0.464 49 T N -6.058 108.427 114.554 -0.115 0.000 3.087 49 T HA 0.297 4.649 4.350 0.003 0.000 0.283 49 T C 0.316 174.993 174.700 -0.038 0.000 0.956 49 T CA 0.284 62.343 62.100 -0.068 0.000 0.894 49 T CB 0.056 68.886 68.868 -0.063 0.000 1.160 49 T HN 0.119 nan 8.240 nan 0.000 0.532 50 K N 1.410 121.778 120.400 -0.052 0.000 3.096 50 K HA -0.111 4.211 4.320 0.003 0.000 0.266 50 K C -0.595 176.175 176.600 0.284 0.000 1.043 50 K CA 0.858 57.242 56.287 0.161 0.000 0.758 50 K CB -2.374 30.157 32.500 0.050 0.000 1.260 50 K HN 0.592 nan 8.250 nan 0.000 0.481 51 T N 0.300 114.890 114.554 0.061 0.000 2.824 51 T HA 0.642 4.993 4.350 0.003 0.000 0.282 51 T C -0.270 174.494 174.700 0.108 0.000 0.993 51 T CA -0.557 61.634 62.100 0.152 0.000 0.967 51 T CB 0.600 69.499 68.868 0.052 0.000 0.960 51 T HN 0.076 nan 8.240 nan 0.000 0.441 52 F N 2.077 122.222 119.950 0.325 0.000 2.432 52 F HA 0.657 5.185 4.527 0.001 0.000 0.329 52 F C 1.133 176.996 175.800 0.105 0.000 1.076 52 F CA -0.605 57.600 58.000 0.341 0.000 1.018 52 F CB 1.793 41.050 39.000 0.429 0.000 1.201 52 F HN 0.508 nan 8.300 nan 0.000 0.489 53 T N -0.303 114.411 114.554 0.266 0.000 2.912 53 T HA 0.670 5.021 4.350 0.003 0.000 0.299 53 T C -1.627 172.909 174.700 -0.274 0.000 1.052 53 T CA -0.868 61.224 62.100 -0.012 0.000 0.996 53 T CB 1.482 70.335 68.868 -0.025 0.000 1.070 53 T HN 0.609 nan 8.240 nan 0.000 0.465 54 V N 2.483 122.076 119.914 -0.535 0.000 2.531 54 V HA 0.747 4.869 4.120 0.003 0.000 0.301 54 V C -0.905 174.921 176.094 -0.446 0.000 1.034 54 V CA -0.104 61.666 62.300 -0.884 0.000 0.865 54 V CB 1.922 32.822 31.823 -1.537 0.000 0.995 54 V HN 1.212 nan 8.190 nan 0.000 0.424 55 T N 6.602 120.955 114.554 -0.334 0.000 2.812 55 T HA 0.497 4.848 4.350 0.003 0.000 0.282 55 T C -0.403 174.214 174.700 -0.139 0.000 0.990 55 T CA -0.385 61.605 62.100 -0.185 0.000 0.960 55 T CB 1.452 70.249 68.868 -0.119 0.000 0.948 55 T HN 0.814 nan 8.240 nan 0.000 0.438 56 E N 0.000 120.136 120.200 -0.106 0.000 0.000 56 E HA 0.000 4.352 4.350 0.003 0.000 0.000 56 E CA 0.000 56.360 56.400 -0.067 0.000 0.000 56 E CB 0.000 29.665 29.700 -0.059 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000