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 3cc2_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 62.101 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 0.799 109.600 108.800 0.001 0.000 2.380 2 G HA2 0.449 4.409 3.960 0.000 0.000 0.242 2 G HA3 0.449 4.409 3.960 0.000 0.000 0.242 2 G C 1.060 175.961 174.900 0.002 0.000 1.298 2 G CA 0.002 45.103 45.100 0.001 0.000 0.878 2 G HN 1.044 nan 8.290 nan 0.000 0.542 3 A N 2.212 125.033 122.820 0.001 0.000 2.206 3 A HA 0.327 4.647 4.320 0.000 0.000 0.211 3 A C 1.874 179.459 177.584 0.003 0.000 1.158 3 A CA 1.452 53.490 52.037 0.002 0.000 0.761 3 A CB -0.241 18.760 19.000 0.001 0.000 0.801 3 A HN 0.886 nan 8.150 nan 0.000 0.473 4 G N -1.001 107.800 108.800 0.002 0.000 3.311 4 G HA2 0.217 4.177 3.960 0.000 0.000 0.169 4 G HA3 0.217 4.177 3.960 0.000 0.000 0.169 4 G C 1.232 176.134 174.900 0.003 0.000 1.852 4 G CA 0.905 46.007 45.100 0.003 0.000 1.010 4 G HN 0.216 nan 8.290 nan 0.000 0.530 5 T N 2.735 117.291 114.554 0.003 0.000 2.620 5 T HA -0.132 4.218 4.350 0.000 0.000 0.267 5 T C 0.083 174.785 174.700 0.003 0.000 1.044 5 T CA 2.113 64.215 62.100 0.003 0.000 1.161 5 T CB -1.177 67.692 68.868 0.003 0.000 0.862 5 T HN 0.361 nan 8.240 nan 0.000 0.438 6 P HA 0.040 nan 4.420 nan 0.000 0.220 6 P C 1.289 178.591 177.300 0.003 0.000 1.148 6 P CA 1.026 64.128 63.100 0.003 0.000 0.803 6 P CB -0.104 31.597 31.700 0.002 0.000 0.782 7 S N -0.421 115.282 115.700 0.004 0.000 2.562 7 S HA 0.003 4.473 4.470 0.000 0.000 0.221 7 S C 1.691 176.294 174.600 0.006 0.000 0.975 7 S CA 0.422 58.624 58.200 0.004 0.000 0.918 7 S CB -0.366 62.836 63.200 0.004 0.000 0.772 7 S HN 0.164 nan 8.310 nan 0.000 0.531 8 Q N 0.571 120.374 119.800 0.005 0.000 2.432 8 Q HA 0.152 4.492 4.340 0.000 0.000 0.205 8 Q C 2.098 178.102 176.000 0.006 0.000 0.945 8 Q CA 0.589 56.396 55.803 0.006 0.000 0.924 8 Q CB -0.788 27.953 28.738 0.006 0.000 1.016 8 Q HN 0.564 nan 8.270 nan 0.000 0.503 9 G N 1.202 110.005 108.800 0.005 0.000 2.443 9 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 9 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 9 G C 1.248 176.151 174.900 0.005 0.000 1.131 9 G CA 0.225 45.328 45.100 0.005 0.000 0.775 9 G HN 0.295 nan 8.290 nan 0.000 0.547 10 K N 0.346 120.749 120.400 0.005 0.000 2.458 10 K HA 0.107 4.427 4.320 0.000 0.000 0.194 10 K C 0.316 176.919 176.600 0.005 0.000 1.024 10 K CA 0.051 56.341 56.287 0.005 0.000 1.108 10 K CB 0.311 32.814 32.500 0.005 0.000 0.846 10 K HN 0.151 nan 8.250 nan 0.000 0.518 11 K N 2.709 123.113 120.400 0.006 0.000 2.187 11 K HA 0.040 4.360 4.320 0.000 0.000 0.242 11 K C 0.046 176.649 176.600 0.005 0.000 1.179 11 K CA -0.118 56.174 56.287 0.007 0.000 1.097 11 K CB -0.058 32.448 32.500 0.010 0.000 1.634 11 K HN 0.168 nan 8.250 nan 0.000 0.335 12 N N -0.123 118.579 118.700 0.003 0.000 2.365 12 N HA 0.002 4.742 4.740 0.000 0.000 0.257 12 N C -0.752 174.756 175.510 -0.002 0.000 1.287 12 N CA -0.458 52.593 53.050 0.002 0.000 0.882 12 N CB 0.654 39.142 38.487 0.002 0.000 1.250 12 N HN -0.082 nan 8.380 nan 0.000 0.507 13 T N 0.483 115.033 114.554 -0.005 0.000 2.799 13 T HA 0.340 4.690 4.350 0.000 0.000 0.286 13 T C -0.246 174.436 174.700 -0.030 0.000 0.973 13 T CA -0.010 62.081 62.100 -0.015 0.000 1.035 13 T CB 1.405 70.265 68.868 -0.013 0.000 0.932 13 T HN 0.041 nan 8.240 nan 0.000 0.469 14 T N 2.977 117.506 114.554 -0.041 0.000 2.743 14 T HA 0.415 4.765 4.350 0.000 0.000 0.293 14 T C 1.296 175.911 174.700 -0.142 0.000 0.945 14 T CA -0.525 61.538 62.100 -0.061 0.000 1.030 14 T CB 0.908 69.755 68.868 -0.036 0.000 0.912 14 T HN 0.862 nan 8.240 nan 0.000 0.483 15 T N -0.272 114.142 114.554 -0.233 0.000 3.447 15 T HA 0.163 4.513 4.350 0.000 0.000 0.218 15 T C 0.458 174.783 174.700 -0.625 0.000 0.972 15 T CA -0.310 61.431 62.100 -0.598 0.000 1.264 15 T CB -0.184 68.208 68.868 -0.793 0.000 1.284 15 T HN 0.549 nan 8.240 nan 0.000 0.361 16 H N 3.421 122.321 119.070 -0.282 0.000 2.848 16 H HA 0.481 5.037 4.556 0.000 0.000 0.317 16 H C 0.338 175.657 175.328 -0.016 0.000 1.046 16 H CA 0.800 56.780 56.048 -0.113 0.000 1.470 16 H CB 0.506 30.247 29.762 -0.036 0.000 1.483 16 H HN 0.720 nan 8.280 nan 0.000 0.548 17 T N -0.245 114.404 114.554 0.158 0.000 2.887 17 T HA 0.309 4.659 4.350 0.000 0.000 0.292 17 T C -0.012 174.802 174.700 0.191 0.000 1.087 17 T CA -1.371 60.824 62.100 0.157 0.000 1.009 17 T CB 2.212 71.172 68.868 0.154 0.000 1.203 17 T HN 0.323 nan 8.240 nan 0.000 0.518 18 K N 0.662 121.134 120.400 0.120 0.000 2.466 18 K HA 0.203 4.523 4.320 0.000 0.000 0.278 18 K C -0.016 176.629 176.600 0.075 0.000 1.048 18 K CA -0.328 56.008 56.287 0.082 0.000 1.088 18 K CB -0.540 31.983 32.500 0.037 0.000 0.884 18 K HN 0.774 nan 8.250 nan 0.000 0.478 19 C N 5.952 125.298 119.300 0.075 0.000 2.514 19 C HA 0.253 4.713 4.460 0.000 0.000 0.392 19 C C 1.850 176.753 174.990 -0.145 0.000 1.294 19 C CA -0.566 58.458 59.018 0.009 0.000 1.957 19 C CB 0.032 27.843 27.740 0.118 0.000 2.541 19 C HN 1.117 nan 8.230 nan 0.000 0.569 20 R N 2.555 122.883 120.500 -0.286 0.000 2.096 20 R HA -0.096 4.244 4.340 0.000 0.000 0.235 20 R C 2.441 178.477 176.300 -0.440 0.000 1.127 20 R CA 1.635 57.539 56.100 -0.327 0.000 0.968 20 R CB -0.243 29.862 30.300 -0.324 0.000 0.861 20 R HN 0.834 nan 8.270 nan 0.000 0.440 21 R N 0.006 120.088 120.500 -0.697 0.000 2.080 21 R HA -0.080 4.260 4.340 0.000 0.000 0.222 21 R C 2.157 178.287 176.300 -0.284 0.000 1.107 21 R CA 1.641 57.367 56.100 -0.624 0.000 0.980 21 R CB -0.021 29.695 30.300 -0.974 0.000 0.879 21 R HN 0.486 nan 8.270 nan 0.000 0.439 22 C N -2.884 116.310 119.300 -0.177 0.000 3.230 22 C HA 0.528 4.988 4.460 0.000 0.000 0.300 22 C C 1.484 176.442 174.990 -0.054 0.000 1.292 22 C CA 0.229 59.197 59.018 -0.083 0.000 1.707 22 C CB 0.388 28.112 27.740 -0.027 0.000 2.181 22 C HN 0.625 nan 8.230 nan 0.000 0.655 23 G N 0.825 109.591 108.800 -0.056 0.000 2.199 23 G HA2 -0.169 3.791 3.960 0.000 0.000 0.254 23 G HA3 -0.169 3.791 3.960 0.000 0.000 0.254 23 G C -0.233 174.669 174.900 0.002 0.000 0.982 23 G CA 0.496 45.578 45.100 -0.031 0.000 0.632 23 G HN 0.627 nan 8.290 nan 0.000 0.529 24 E N 0.361 120.574 120.200 0.023 0.000 2.349 24 E HA 0.280 4.630 4.350 0.000 0.000 0.265 24 E C 0.487 177.132 176.600 0.076 0.000 1.064 24 E CA -0.567 55.860 56.400 0.044 0.000 0.886 24 E CB 1.033 30.763 29.700 0.050 0.000 1.036 24 E HN 0.357 nan 8.360 nan 0.000 0.413 25 K N 1.534 121.977 120.400 0.070 0.000 2.480 25 K HA 0.116 4.436 4.320 0.000 0.000 0.241 25 K C -0.251 176.429 176.600 0.132 0.000 1.261 25 K CA 0.155 56.501 56.287 0.097 0.000 1.193 25 K CB -0.232 32.309 32.500 0.067 0.000 1.598 25 K HN 0.185 nan 8.250 nan 0.000 0.278 26 S N 0.940 116.756 115.700 0.194 0.000 2.787 26 S HA 0.007 4.477 4.470 0.000 0.000 0.255 26 S C -0.663 174.188 174.600 0.418 0.000 1.051 26 S CA -0.480 57.875 58.200 0.258 0.000 1.124 26 S CB 0.022 63.320 63.200 0.163 0.000 1.104 26 S HN 0.524 nan 8.310 nan 0.000 0.623 27 Y N 3.855 124.288 120.300 0.222 0.000 2.584 27 Y HA 0.244 4.794 4.550 0.000 0.000 0.351 27 Y C 0.396 176.383 175.900 0.145 0.000 1.030 27 Y CA -0.840 57.382 58.100 0.204 0.000 1.332 27 Y CB -0.420 38.148 38.460 0.180 0.000 1.148 27 Y HN 0.236 nan 8.280 nan 0.000 0.528 28 H N 4.352 123.247 119.070 -0.291 0.000 3.160 28 H HA 0.024 4.580 4.556 0.000 0.000 0.257 28 H C 1.475 176.507 175.328 -0.493 0.000 1.140 28 H CA 0.673 56.453 56.048 -0.445 0.000 1.492 28 H CB 0.795 30.299 29.762 -0.429 0.000 1.529 28 H HN 0.860 nan 8.280 nan 0.000 0.490 29 T N 3.597 117.989 114.554 -0.270 0.000 3.025 29 T HA -0.099 4.251 4.350 0.000 0.000 0.270 29 T C 1.752 176.433 174.700 -0.033 0.000 1.126 29 T CA 1.158 63.193 62.100 -0.109 0.000 1.105 29 T CB -0.076 68.791 68.868 -0.001 0.000 0.884 29 T HN 0.525 nan 8.240 nan 0.000 0.522 30 K N 0.684 121.148 120.400 0.106 0.000 2.128 30 K HA 0.139 4.459 4.320 0.000 0.000 0.202 30 K C 2.138 178.748 176.600 0.017 0.000 1.050 30 K CA 0.824 57.176 56.287 0.110 0.000 0.966 30 K CB -0.022 32.595 32.500 0.195 0.000 0.759 30 K HN 0.371 nan 8.250 nan 0.000 0.454 31 K N 0.688 121.071 120.400 -0.029 0.000 2.314 31 K HA 0.058 4.379 4.320 0.000 0.000 0.198 31 K C -0.122 176.357 176.600 -0.202 0.000 1.045 31 K CA -0.026 56.139 56.287 -0.204 0.000 0.988 31 K CB 0.306 32.575 32.500 -0.385 0.000 0.783 31 K HN -0.153 nan 8.250 nan 0.000 0.484 32 K N 0.436 120.651 120.400 -0.307 0.000 3.125 32 K HA -0.124 4.196 4.320 0.000 0.000 0.268 32 K C -1.154 175.199 176.600 -0.413 0.000 1.078 32 K CA 0.399 56.422 56.287 -0.441 0.000 0.775 32 K CB -2.307 30.136 32.500 -0.094 0.000 1.253 32 K HN 0.057 nan 8.250 nan 0.000 0.486 33 V N 0.164 119.795 119.914 -0.472 0.000 2.733 33 V HA 0.215 4.335 4.120 0.000 0.000 0.306 33 V C 0.083 176.167 176.094 -0.017 0.000 1.084 33 V CA -1.193 61.018 62.300 -0.148 0.000 0.905 33 V CB 2.375 34.147 31.823 -0.084 0.000 1.010 33 V HN 0.455 nan 8.190 nan 0.000 0.424 34 C N 4.308 123.758 119.300 0.250 0.000 2.394 34 C HA 0.378 4.838 4.460 0.000 0.000 0.362 34 C C 1.969 177.103 174.990 0.241 0.000 1.268 34 C CA 0.371 59.594 59.018 0.342 0.000 1.828 34 C CB 0.324 28.338 27.740 0.457 0.000 2.442 34 C HN 1.109 nan 8.230 nan 0.000 0.549 35 S N 3.339 119.185 115.700 0.242 0.000 2.522 35 S HA -0.081 4.389 4.470 0.000 0.000 0.227 35 S C 1.636 176.338 174.600 0.170 0.000 0.986 35 S CA 1.268 59.587 58.200 0.199 0.000 0.929 35 S CB -0.105 63.216 63.200 0.202 0.000 0.769 35 S HN 0.852 nan 8.310 nan 0.000 0.529 36 S N 0.644 116.441 115.700 0.162 0.000 2.398 36 S HA 0.003 4.473 4.470 0.000 0.000 0.220 36 S C 1.956 176.622 174.600 0.111 0.000 1.046 36 S CA 0.722 58.996 58.200 0.124 0.000 0.953 36 S CB -0.485 62.774 63.200 0.099 0.000 0.856 36 S HN 0.878 nan 8.310 nan 0.000 0.506 37 C N 0.041 119.418 119.300 0.128 0.000 3.070 37 C HA 0.702 5.162 4.460 0.000 0.000 0.280 37 C C 1.863 176.930 174.990 0.130 0.000 1.264 37 C CA 0.335 59.413 59.018 0.101 0.000 1.690 37 C CB -0.447 27.342 27.740 0.082 0.000 2.049 37 C HN 0.840 nan 8.230 nan 0.000 0.636 38 G N 0.333 109.239 108.800 0.176 0.000 2.176 38 G HA2 -0.265 3.695 3.960 0.000 0.000 0.253 38 G HA3 -0.265 3.695 3.960 0.000 0.000 0.253 38 G C -0.132 174.899 174.900 0.217 0.000 0.979 38 G CA 0.201 45.401 45.100 0.166 0.000 0.641 38 G HN 0.754 nan 8.290 nan 0.000 0.530 39 F N 1.900 121.919 119.950 0.115 0.000 2.612 39 F HA 0.379 4.906 4.527 0.000 0.000 0.389 39 F C 1.590 177.506 175.800 0.192 0.000 1.055 39 F CA 1.693 59.772 58.000 0.132 0.000 1.232 39 F CB 0.455 39.532 39.000 0.128 0.000 1.044 39 F HN 1.195 nan 8.300 nan 0.000 0.560 40 G N 4.518 113.094 108.800 -0.374 0.000 2.254 40 G HA2 -0.327 3.633 3.960 0.000 0.000 0.225 40 G HA3 -0.327 3.633 3.960 0.000 0.000 0.225 40 G C 1.167 175.997 174.900 -0.117 0.000 1.003 40 G CA 0.395 45.311 45.100 -0.307 0.000 0.622 40 G HN 0.741 nan 8.290 nan 0.000 0.507 41 K N 0.606 120.986 120.400 -0.033 0.000 2.286 41 K HA 0.383 4.703 4.320 0.000 0.000 0.203 41 K C 1.001 177.609 176.600 0.013 0.000 1.078 41 K CA 1.384 57.670 56.287 -0.002 0.000 0.957 41 K CB 0.322 32.841 32.500 0.032 0.000 1.018 41 K HN 0.843 nan 8.250 nan 0.000 0.484 42 S N -1.388 114.335 115.700 0.038 0.000 2.549 42 S HA 0.577 5.047 4.470 0.000 0.000 0.280 42 S C 0.470 175.110 174.600 0.066 0.000 1.109 42 S CA -0.447 57.777 58.200 0.041 0.000 0.905 42 S CB 1.853 65.074 63.200 0.035 0.000 1.081 42 S HN 0.181 nan 8.310 nan 0.000 0.477 43 A N 2.419 125.270 122.820 0.051 0.000 1.898 43 A HA 0.136 4.456 4.320 0.000 0.000 0.216 43 A C 1.014 178.630 177.584 0.053 0.000 1.181 43 A CA 0.888 52.963 52.037 0.064 0.000 0.620 43 A CB -0.639 18.386 19.000 0.041 0.000 0.819 43 A HN 0.821 nan 8.150 nan 0.000 0.442 44 K N 0.488 120.904 120.400 0.026 0.000 2.258 44 K HA 0.217 4.537 4.320 0.000 0.000 0.264 44 K C -0.185 176.416 176.600 0.002 0.000 1.007 44 K CA -0.473 55.816 56.287 0.002 0.000 0.941 44 K CB 0.396 32.884 32.500 -0.020 0.000 0.966 44 K HN 0.165 nan 8.250 nan 0.000 0.480 45 R N 2.357 122.844 120.500 -0.021 0.000 2.438 45 R HA 0.069 4.409 4.340 0.000 0.000 0.287 45 R C 0.219 176.469 176.300 -0.083 0.000 1.077 45 R CA -0.174 55.908 56.100 -0.028 0.000 1.034 45 R CB 0.583 30.859 30.300 -0.039 0.000 0.993 45 R HN 0.586 nan 8.270 nan 0.000 0.459 46 R N 1.874 122.334 120.500 -0.067 0.000 2.522 46 R HA -0.043 4.297 4.340 0.000 0.000 0.284 46 R C -0.839 175.298 176.300 -0.270 0.000 1.032 46 R CA 0.657 56.665 56.100 -0.153 0.000 1.049 46 R CB 0.280 30.577 30.300 -0.006 0.000 0.956 46 R HN 0.622 nan 8.270 nan 0.000 0.422 47 D N 2.728 122.780 120.400 -0.581 0.000 2.745 47 D HA 0.270 4.910 4.640 0.000 0.000 0.221 47 D C -1.974 173.747 176.300 -0.965 0.000 1.237 47 D CA -0.356 53.311 54.000 -0.554 0.000 0.781 47 D CB 0.731 41.336 40.800 -0.326 0.000 1.575 47 D HN 0.417 nan 8.370 nan 0.000 0.482 48 Y N 1.026 121.041 120.300 -0.475 0.000 2.524 48 Y HA 0.298 4.848 4.550 0.000 0.000 0.347 48 Y C 1.020 176.569 175.900 -0.586 0.000 1.005 48 Y CA -0.848 56.840 58.100 -0.686 0.000 1.025 48 Y CB 2.148 39.695 38.460 -1.521 0.000 1.275 48 Y HN 0.264 nan 8.280 nan 0.000 0.460 49 E N 1.883 121.962 120.200 -0.202 0.000 2.268 49 E HA -0.137 4.213 4.350 0.000 0.000 0.195 49 E C 1.595 178.199 176.600 0.007 0.000 0.995 49 E CA 1.024 57.381 56.400 -0.071 0.000 0.836 49 E CB -0.059 29.655 29.700 0.023 0.000 0.763 49 E HN 0.854 nan 8.360 nan 0.000 0.491 50 W N 0.626 121.990 121.300 0.107 0.000 2.937 50 W HA 0.045 4.705 4.660 0.000 0.000 0.245 50 W C 0.795 177.350 176.519 0.059 0.000 1.306 50 W CA -0.051 57.331 57.345 0.062 0.000 1.470 50 W CB -0.492 28.985 29.460 0.029 0.000 1.132 50 W HN 0.039 nan 8.180 nan 0.000 0.675 51 Q N 1.705 121.481 119.800 -0.040 0.000 2.515 51 Q HA -0.031 4.309 4.340 0.000 0.000 0.212 51 Q C 0.854 176.892 176.000 0.065 0.000 0.970 51 Q CA 0.948 56.755 55.803 0.006 0.000 0.941 51 Q CB 0.131 28.754 28.738 -0.192 0.000 0.998 51 Q HN 0.245 nan 8.270 nan 0.000 0.518 52 S N -1.413 114.330 115.700 0.072 0.000 2.638 52 S HA 0.432 4.902 4.470 0.000 0.000 0.274 52 S C -0.833 173.814 174.600 0.078 0.000 1.157 52 S CA -1.229 57.007 58.200 0.059 0.000 0.826 52 S CB 1.744 64.956 63.200 0.021 0.000 1.139 52 S HN -0.188 nan 8.310 nan 0.000 0.474 53 K N 0.740 121.176 120.400 0.060 0.000 2.414 53 K HA 0.329 4.649 4.320 0.000 0.000 0.272 53 K C 1.632 178.263 176.600 0.053 0.000 0.993 53 K CA 0.491 56.813 56.287 0.057 0.000 0.964 53 K CB 0.491 33.015 32.500 0.041 0.000 0.925 53 K HN 0.819 nan 8.250 nan 0.000 0.487 54 A N 2.686 125.540 122.820 0.056 0.000 1.917 54 A HA -0.137 4.183 4.320 0.000 0.000 0.219 54 A C 1.711 179.315 177.584 0.035 0.000 1.182 54 A CA 2.190 54.257 52.037 0.050 0.000 0.633 54 A CB -0.623 18.407 19.000 0.050 0.000 0.819 54 A HN 0.760 nan 8.150 nan 0.000 0.448 55 G N -1.164 107.653 108.800 0.028 0.000 3.383 55 G HA2 0.399 4.359 3.960 0.000 0.000 0.251 55 G HA3 0.399 4.359 3.960 0.000 0.000 0.251 55 G C 0.173 175.083 174.900 0.017 0.000 1.203 55 G CA 0.481 45.593 45.100 0.021 0.000 0.852 55 G HN 0.600 nan 8.290 nan 0.000 0.531 56 E N 0.000 120.211 120.200 0.019 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 0.016 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000