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 1vq8_1_1 DATA FIRST_RESID 1 DATA SEQUENCE TGAGTPSQGK KNTTTHTKCR RCGEKSYHTK KKVCSSCGFG KSAKRRDYEW DATA SEQUENCE QSKAGE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.701 174.700 0.001 0.000 1.109 1 T CA 0.000 62.100 62.100 0.001 0.000 1.349 1 T CB 0.000 68.869 68.868 0.001 0.000 0.612 2 G N 0.741 109.542 108.800 0.001 0.000 2.527 2 G HA2 0.505 4.465 3.960 0.000 0.000 0.248 2 G HA3 0.505 4.465 3.960 0.000 0.000 0.248 2 G C 1.043 175.944 174.900 0.002 0.000 1.231 2 G CA -0.135 44.966 45.100 0.001 0.000 0.838 2 G HN 1.005 nan 8.290 nan 0.000 0.570 3 A N 1.245 124.066 122.820 0.001 0.000 2.167 3 A HA 0.346 4.666 4.320 0.000 0.000 0.214 3 A C 1.826 179.412 177.584 0.003 0.000 1.151 3 A CA 1.454 53.492 52.037 0.002 0.000 0.735 3 A CB -0.400 18.601 19.000 0.001 0.000 0.802 3 A HN 0.921 nan 8.150 nan 0.000 0.467 4 G N -1.059 107.742 108.800 0.002 0.000 3.152 4 G HA2 0.233 4.193 3.960 0.000 0.000 0.157 4 G HA3 0.233 4.193 3.960 0.000 0.000 0.157 4 G C 1.194 176.096 174.900 0.003 0.000 1.786 4 G CA 0.873 45.975 45.100 0.003 0.000 1.055 4 G HN 0.197 nan 8.290 nan 0.000 0.528 5 T N 2.636 117.192 114.554 0.003 0.000 2.620 5 T HA -0.144 4.206 4.350 0.000 0.000 0.267 5 T C 0.106 174.808 174.700 0.003 0.000 1.044 5 T CA 2.166 64.268 62.100 0.003 0.000 1.161 5 T CB -1.157 67.713 68.868 0.003 0.000 0.862 5 T HN 0.378 nan 8.240 nan 0.000 0.438 6 P HA 0.022 nan 4.420 nan 0.000 0.218 6 P C 1.349 178.651 177.300 0.003 0.000 1.148 6 P CA 1.083 64.185 63.100 0.003 0.000 0.822 6 P CB -0.115 31.586 31.700 0.002 0.000 0.784 7 S N -0.439 115.263 115.700 0.004 0.000 2.562 7 S HA -0.004 4.466 4.470 0.000 0.000 0.221 7 S C 1.724 176.327 174.600 0.005 0.000 0.975 7 S CA 0.457 58.659 58.200 0.004 0.000 0.918 7 S CB -0.386 62.817 63.200 0.004 0.000 0.772 7 S HN 0.175 nan 8.310 nan 0.000 0.531 8 Q N 0.488 120.291 119.800 0.005 0.000 2.389 8 Q HA 0.148 4.488 4.340 0.000 0.000 0.204 8 Q C 2.103 178.107 176.000 0.006 0.000 0.944 8 Q CA 0.657 56.464 55.803 0.006 0.000 0.908 8 Q CB -0.726 28.016 28.738 0.006 0.000 1.002 8 Q HN 0.564 nan 8.270 nan 0.000 0.493 9 G N 0.925 109.728 108.800 0.005 0.000 2.484 9 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 9 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 9 G C 1.344 176.247 174.900 0.004 0.000 1.130 9 G CA 0.086 45.189 45.100 0.004 0.000 0.784 9 G HN 0.259 nan 8.290 nan 0.000 0.543 10 K N 0.253 120.656 120.400 0.005 0.000 2.487 10 K HA 0.069 4.389 4.320 0.000 0.000 0.192 10 K C 0.303 176.906 176.600 0.005 0.000 1.027 10 K CA 0.164 56.453 56.287 0.004 0.000 1.054 10 K CB 0.188 32.691 32.500 0.004 0.000 0.824 10 K HN 0.170 nan 8.250 nan 0.000 0.510 11 K N 2.728 123.131 120.400 0.006 0.000 2.183 11 K HA 0.043 4.363 4.320 0.000 0.000 0.272 11 K C 0.058 176.660 176.600 0.004 0.000 1.113 11 K CA -0.122 56.168 56.287 0.006 0.000 0.949 11 K CB 0.156 32.662 32.500 0.009 0.000 1.365 11 K HN 0.142 nan 8.250 nan 0.000 0.420 12 N N 0.398 119.100 118.700 0.002 0.000 2.387 12 N HA 0.000 4.740 4.740 0.000 0.000 0.259 12 N C -0.744 174.764 175.510 -0.004 0.000 1.369 12 N CA -0.457 52.593 53.050 0.000 0.000 0.867 12 N CB 0.606 39.094 38.487 0.001 0.000 1.341 12 N HN 0.013 nan 8.380 nan 0.000 0.495 13 T N 0.487 115.036 114.554 -0.008 0.000 2.882 13 T HA 0.376 4.726 4.350 0.000 0.000 0.287 13 T C -0.223 174.456 174.700 -0.034 0.000 0.992 13 T CA 0.151 62.239 62.100 -0.019 0.000 1.076 13 T CB 1.504 70.361 68.868 -0.019 0.000 0.961 13 T HN 0.025 nan 8.240 nan 0.000 0.490 14 T N 2.453 116.978 114.554 -0.048 0.000 2.767 14 T HA 0.459 4.809 4.350 0.000 0.000 0.284 14 T C 1.189 175.797 174.700 -0.153 0.000 0.973 14 T CA -0.594 61.465 62.100 -0.068 0.000 0.996 14 T CB 1.048 69.892 68.868 -0.040 0.000 0.927 14 T HN 0.862 nan 8.240 nan 0.000 0.456 15 T N -0.295 114.107 114.554 -0.253 0.000 3.393 15 T HA 0.181 4.531 4.350 0.000 0.000 0.231 15 T C 0.435 174.737 174.700 -0.664 0.000 0.983 15 T CA -0.241 61.477 62.100 -0.636 0.000 1.272 15 T CB -0.158 68.187 68.868 -0.871 0.000 1.214 15 T HN 0.537 nan 8.240 nan 0.000 0.368 16 H N 3.343 122.249 119.070 -0.274 0.000 2.767 16 H HA 0.540 5.096 4.556 0.000 0.000 0.316 16 H C 0.285 175.607 175.328 -0.010 0.000 1.059 16 H CA 0.650 56.635 56.048 -0.104 0.000 1.461 16 H CB 0.716 30.461 29.762 -0.028 0.000 1.475 16 H HN 0.695 nan 8.280 nan 0.000 0.531 17 T N -0.375 114.284 114.554 0.175 0.000 2.865 17 T HA 0.314 4.664 4.350 0.000 0.000 0.294 17 T C -0.023 174.792 174.700 0.191 0.000 1.119 17 T CA -1.356 60.840 62.100 0.161 0.000 1.007 17 T CB 2.208 71.168 68.868 0.154 0.000 1.225 17 T HN 0.314 nan 8.240 nan 0.000 0.515 18 K N 0.459 120.929 120.400 0.116 0.000 2.504 18 K HA 0.177 4.497 4.320 0.000 0.000 0.278 18 K C -0.116 176.527 176.600 0.071 0.000 1.025 18 K CA -0.237 56.095 56.287 0.076 0.000 1.093 18 K CB -0.415 32.104 32.500 0.032 0.000 0.873 18 K HN 0.781 nan 8.250 nan 0.000 0.483 19 C N 6.043 125.381 119.300 0.062 0.000 2.435 19 C HA 0.305 4.765 4.460 0.000 0.000 0.375 19 C C 1.825 176.721 174.990 -0.156 0.000 1.281 19 C CA -0.637 58.379 59.018 -0.003 0.000 1.963 19 C CB 0.173 27.975 27.740 0.103 0.000 2.490 19 C HN 1.118 nan 8.230 nan 0.000 0.557 20 R N 2.638 122.959 120.500 -0.299 0.000 2.096 20 R HA -0.100 4.240 4.340 0.000 0.000 0.235 20 R C 2.423 178.456 176.300 -0.443 0.000 1.127 20 R CA 1.691 57.592 56.100 -0.333 0.000 0.968 20 R CB -0.241 29.864 30.300 -0.324 0.000 0.861 20 R HN 0.847 nan 8.270 nan 0.000 0.440 21 R N 0.068 120.146 120.500 -0.704 0.000 2.066 21 R HA -0.089 4.251 4.340 0.000 0.000 0.224 21 R C 2.289 178.417 176.300 -0.287 0.000 1.122 21 R CA 1.710 57.439 56.100 -0.618 0.000 0.974 21 R CB -0.154 29.589 30.300 -0.927 0.000 0.871 21 R HN 0.486 nan 8.270 nan 0.000 0.435 22 C N -2.424 116.765 119.300 -0.186 0.000 3.019 22 C HA 0.529 4.989 4.460 0.000 0.000 0.295 22 C C 1.550 176.505 174.990 -0.059 0.000 1.256 22 C CA 0.216 59.181 59.018 -0.089 0.000 1.706 22 C CB 0.305 28.026 27.740 -0.032 0.000 2.153 22 C HN 0.677 nan 8.230 nan 0.000 0.618 23 G N 0.646 109.409 108.800 -0.061 0.000 2.195 23 G HA2 -0.163 3.797 3.960 0.000 0.000 0.246 23 G HA3 -0.163 3.797 3.960 0.000 0.000 0.246 23 G C -0.202 174.697 174.900 -0.002 0.000 0.984 23 G CA 0.435 45.514 45.100 -0.035 0.000 0.633 23 G HN 0.610 nan 8.290 nan 0.000 0.525 24 E N 0.333 120.544 120.200 0.018 0.000 2.349 24 E HA 0.309 4.659 4.350 0.000 0.000 0.262 24 E C 0.485 177.126 176.600 0.069 0.000 1.088 24 E CA -0.540 55.883 56.400 0.038 0.000 0.899 24 E CB 0.949 30.675 29.700 0.044 0.000 1.044 24 E HN 0.373 nan 8.360 nan 0.000 0.420 25 K N 1.259 121.699 120.400 0.066 0.000 2.502 25 K HA 0.144 4.464 4.320 0.000 0.000 0.244 25 K C -0.388 176.286 176.600 0.123 0.000 1.249 25 K CA 0.135 56.479 56.287 0.095 0.000 1.193 25 K CB -0.267 32.273 32.500 0.068 0.000 1.674 25 K HN 0.179 nan 8.250 nan 0.000 0.302 26 S N 1.341 117.151 115.700 0.183 0.000 2.893 26 S HA 0.009 4.479 4.470 0.000 0.000 0.258 26 S C -0.803 174.039 174.600 0.403 0.000 1.034 26 S CA -0.492 57.840 58.200 0.220 0.000 1.167 26 S CB -0.042 63.231 63.200 0.121 0.000 1.137 26 S HN 0.531 nan 8.310 nan 0.000 0.650 27 Y N 3.633 124.072 120.300 0.232 0.000 2.539 27 Y HA 0.318 4.868 4.550 0.000 0.000 0.352 27 Y C 0.342 176.349 175.900 0.179 0.000 1.004 27 Y CA -0.928 57.305 58.100 0.222 0.000 1.278 27 Y CB -0.264 38.308 38.460 0.187 0.000 1.136 27 Y HN 0.245 nan 8.280 nan 0.000 0.528 28 H N 4.298 123.199 119.070 -0.282 0.000 3.160 28 H HA 0.041 4.597 4.556 0.000 0.000 0.257 28 H C 1.407 176.457 175.328 -0.463 0.000 1.140 28 H CA 0.649 56.455 56.048 -0.403 0.000 1.492 28 H CB 0.833 30.373 29.762 -0.369 0.000 1.529 28 H HN 0.852 nan 8.280 nan 0.000 0.490 29 T N 3.750 118.150 114.554 -0.257 0.000 3.077 29 T HA -0.077 4.273 4.350 0.000 0.000 0.269 29 T C 1.643 176.328 174.700 -0.026 0.000 1.146 29 T CA 1.071 63.118 62.100 -0.089 0.000 1.091 29 T CB -0.076 68.795 68.868 0.004 0.000 0.892 29 T HN 0.533 nan 8.240 nan 0.000 0.533 30 K N 0.577 121.035 120.400 0.096 0.000 2.168 30 K HA 0.165 4.485 4.320 0.000 0.000 0.201 30 K C 2.087 178.707 176.600 0.033 0.000 1.049 30 K CA 0.709 57.065 56.287 0.114 0.000 0.974 30 K CB 0.008 32.626 32.500 0.197 0.000 0.792 30 K HN 0.331 nan 8.250 nan 0.000 0.463 31 K N 0.813 121.210 120.400 -0.005 0.000 2.314 31 K HA 0.064 4.384 4.320 0.000 0.000 0.198 31 K C -0.119 176.375 176.600 -0.176 0.000 1.045 31 K CA 0.006 56.189 56.287 -0.174 0.000 0.988 31 K CB 0.286 32.581 32.500 -0.341 0.000 0.783 31 K HN -0.138 nan 8.250 nan 0.000 0.484 32 K N 0.427 120.666 120.400 -0.268 0.000 3.125 32 K HA -0.125 4.195 4.320 0.000 0.000 0.268 32 K C -1.151 175.201 176.600 -0.414 0.000 1.078 32 K CA 0.406 56.444 56.287 -0.414 0.000 0.775 32 K CB -2.285 30.162 32.500 -0.089 0.000 1.253 32 K HN 0.059 nan 8.250 nan 0.000 0.486 33 V N 0.073 119.713 119.914 -0.458 0.000 2.733 33 V HA 0.225 4.345 4.120 0.000 0.000 0.306 33 V C 0.110 176.186 176.094 -0.030 0.000 1.084 33 V CA -1.185 61.024 62.300 -0.150 0.000 0.905 33 V CB 2.419 34.199 31.823 -0.072 0.000 1.010 33 V HN 0.445 nan 8.190 nan 0.000 0.424 34 C N 4.060 123.500 119.300 0.233 0.000 2.394 34 C HA 0.388 4.848 4.460 0.000 0.000 0.362 34 C C 1.908 177.038 174.990 0.233 0.000 1.268 34 C CA 0.338 59.554 59.018 0.330 0.000 1.828 34 C CB 0.332 28.344 27.740 0.454 0.000 2.442 34 C HN 1.098 nan 8.230 nan 0.000 0.549 35 S N 3.167 119.002 115.700 0.225 0.000 2.562 35 S HA -0.070 4.400 4.470 0.000 0.000 0.221 35 S C 1.591 176.285 174.600 0.155 0.000 0.975 35 S CA 1.131 59.438 58.200 0.179 0.000 0.918 35 S CB -0.060 63.237 63.200 0.162 0.000 0.772 35 S HN 0.845 nan 8.310 nan 0.000 0.531 36 S N 0.712 116.502 115.700 0.150 0.000 2.452 36 S HA 0.014 4.484 4.470 0.000 0.000 0.225 36 S C 1.831 176.497 174.600 0.111 0.000 1.057 36 S CA 0.694 58.964 58.200 0.118 0.000 0.949 36 S CB -0.379 62.875 63.200 0.090 0.000 0.836 36 S HN 0.872 nan 8.310 nan 0.000 0.518 37 C N 0.058 119.436 119.300 0.129 0.000 3.183 37 C HA 0.719 5.179 4.460 0.000 0.000 0.285 37 C C 1.790 176.861 174.990 0.136 0.000 1.313 37 C CA 0.259 59.338 59.018 0.102 0.000 1.711 37 C CB -0.456 27.329 27.740 0.076 0.000 2.135 37 C HN 0.834 nan 8.230 nan 0.000 0.651 38 G N 0.636 109.544 108.800 0.181 0.000 2.179 38 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 38 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 38 G C -0.131 174.911 174.900 0.236 0.000 0.977 38 G CA 0.277 45.483 45.100 0.176 0.000 0.641 38 G HN 0.813 nan 8.290 nan 0.000 0.533 39 F N 1.679 121.703 119.950 0.123 0.000 2.623 39 F HA 0.386 4.913 4.527 0.000 0.000 0.383 39 F C 1.595 177.513 175.800 0.198 0.000 1.077 39 F CA 1.555 59.640 58.000 0.141 0.000 1.268 39 F CB 0.553 39.641 39.000 0.146 0.000 1.053 39 F HN 1.175 nan 8.300 nan 0.000 0.571 40 G N 4.426 113.037 108.800 -0.316 0.000 2.234 40 G HA2 -0.343 3.617 3.960 0.000 0.000 0.235 40 G HA3 -0.343 3.617 3.960 0.000 0.000 0.235 40 G C 1.143 175.983 174.900 -0.101 0.000 0.997 40 G CA 0.475 45.404 45.100 -0.284 0.000 0.623 40 G HN 0.757 nan 8.290 nan 0.000 0.514 41 K N 0.420 120.812 120.400 -0.015 0.000 2.286 41 K HA 0.391 4.711 4.320 0.000 0.000 0.203 41 K C 1.041 177.653 176.600 0.021 0.000 1.078 41 K CA 1.309 57.602 56.287 0.010 0.000 0.957 41 K CB 0.357 32.885 32.500 0.046 0.000 1.018 41 K HN 0.816 nan 8.250 nan 0.000 0.484 42 S N -1.445 114.285 115.700 0.049 0.000 2.569 42 S HA 0.575 5.045 4.470 0.000 0.000 0.280 42 S C 0.441 175.082 174.600 0.069 0.000 1.111 42 S CA -0.451 57.776 58.200 0.046 0.000 0.887 42 S CB 1.826 65.048 63.200 0.038 0.000 1.095 42 S HN 0.182 nan 8.310 nan 0.000 0.476 43 A N 2.043 124.894 122.820 0.052 0.000 1.930 43 A HA 0.158 4.478 4.320 0.000 0.000 0.217 43 A C 1.033 178.648 177.584 0.052 0.000 1.175 43 A CA 0.841 52.917 52.037 0.064 0.000 0.627 43 A CB -0.577 18.448 19.000 0.041 0.000 0.815 43 A HN 0.804 nan 8.150 nan 0.000 0.443 44 K N 0.275 120.690 120.400 0.025 0.000 2.219 44 K HA 0.234 4.554 4.320 0.000 0.000 0.258 44 K C -0.192 176.409 176.600 0.001 0.000 1.008 44 K CA -0.503 55.783 56.287 -0.000 0.000 0.928 44 K CB 0.370 32.855 32.500 -0.024 0.000 0.983 44 K HN 0.140 nan 8.250 nan 0.000 0.484 45 R N 2.319 122.805 120.500 -0.024 0.000 2.340 45 R HA 0.081 4.421 4.340 0.000 0.000 0.300 45 R C 0.102 176.353 176.300 -0.081 0.000 1.069 45 R CA -0.254 55.829 56.100 -0.028 0.000 0.984 45 R CB 0.710 30.986 30.300 -0.039 0.000 1.003 45 R HN 0.580 nan 8.270 nan 0.000 0.459 46 R N 2.033 122.500 120.500 -0.055 0.000 2.504 46 R HA -0.086 4.254 4.340 0.000 0.000 0.291 46 R C -0.802 175.348 176.300 -0.250 0.000 0.974 46 R CA 0.879 56.904 56.100 -0.126 0.000 1.077 46 R CB 0.228 30.546 30.300 0.030 0.000 0.926 46 R HN 0.453 nan 8.270 nan 0.000 0.407 47 D N 2.656 122.710 120.400 -0.578 0.000 2.717 47 D HA 0.341 4.981 4.640 0.000 0.000 0.223 47 D C -1.852 173.821 176.300 -1.045 0.000 1.240 47 D CA -0.290 53.369 54.000 -0.569 0.000 0.801 47 D CB 0.905 41.490 40.800 -0.358 0.000 1.556 47 D HN 0.408 nan 8.370 nan 0.000 0.462 48 Y N 0.680 120.697 120.300 -0.473 0.000 2.519 48 Y HA 0.217 4.767 4.550 0.000 0.000 0.336 48 Y C 1.047 176.577 175.900 -0.616 0.000 1.089 48 Y CA -0.775 56.903 58.100 -0.704 0.000 1.025 48 Y CB 2.040 39.576 38.460 -1.541 0.000 1.318 48 Y HN 0.174 nan 8.280 nan 0.000 0.452 49 E N 2.008 122.071 120.200 -0.228 0.000 2.268 49 E HA -0.121 4.229 4.350 0.000 0.000 0.195 49 E C 1.426 178.022 176.600 -0.005 0.000 0.995 49 E CA 0.927 57.273 56.400 -0.090 0.000 0.836 49 E CB -0.005 29.699 29.700 0.007 0.000 0.763 49 E HN 0.827 nan 8.360 nan 0.000 0.491 50 W N 0.507 121.870 121.300 0.104 0.000 3.077 50 W HA 0.083 4.743 4.660 0.000 0.000 0.245 50 W C 0.655 177.207 176.519 0.055 0.000 1.316 50 W CA -0.142 57.239 57.345 0.059 0.000 1.537 50 W CB -0.481 28.996 29.460 0.029 0.000 1.131 50 W HN 0.030 nan 8.180 nan 0.000 0.695 51 Q N 1.684 121.494 119.800 0.016 0.000 2.444 51 Q HA -0.002 4.338 4.340 0.000 0.000 0.206 51 Q C 0.729 176.774 176.000 0.075 0.000 0.948 51 Q CA 0.694 56.523 55.803 0.045 0.000 0.946 51 Q CB 0.231 28.878 28.738 -0.151 0.000 1.027 51 Q HN 0.232 nan 8.270 nan 0.000 0.513 52 S N -1.338 114.412 115.700 0.083 0.000 2.596 52 S HA 0.402 4.872 4.470 0.000 0.000 0.270 52 S C -0.942 173.705 174.600 0.078 0.000 1.155 52 S CA -1.212 57.026 58.200 0.064 0.000 0.827 52 S CB 1.633 64.849 63.200 0.026 0.000 1.130 52 S HN -0.178 nan 8.310 nan 0.000 0.467 53 K N 1.077 121.512 120.400 0.060 0.000 2.485 53 K HA 0.297 4.617 4.320 0.000 0.000 0.277 53 K C 1.697 178.328 176.600 0.052 0.000 0.990 53 K CA 0.569 56.889 56.287 0.056 0.000 0.994 53 K CB 0.462 32.986 32.500 0.040 0.000 0.906 53 K HN 0.828 nan 8.250 nan 0.000 0.488 54 A N 3.326 126.179 122.820 0.056 0.000 1.884 54 A HA -0.174 4.146 4.320 0.000 0.000 0.219 54 A C 1.595 179.200 177.584 0.035 0.000 1.197 54 A CA 2.271 54.339 52.037 0.050 0.000 0.637 54 A CB -0.765 18.264 19.000 0.049 0.000 0.827 54 A HN 0.750 nan 8.150 nan 0.000 0.450 55 G N -0.795 108.022 108.800 0.028 0.000 3.530 55 G HA2 0.438 4.398 3.960 0.000 0.000 0.269 55 G HA3 0.438 4.398 3.960 0.000 0.000 0.269 55 G C -0.001 174.909 174.900 0.017 0.000 1.314 55 G CA 0.616 45.729 45.100 0.020 0.000 1.441 55 G HN 0.701 nan 8.290 nan 0.000 0.595 56 E N 0.000 120.211 120.200 0.018 0.000 0.000 56 E HA 0.000 4.350 4.350 0.000 0.000 0.000 56 E CA 0.000 56.408 56.400 0.013 0.000 0.000 56 E CB 0.000 29.709 29.700 0.015 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000