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 3ccl_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 0.000 174.700 174.700 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 0.664 109.465 108.800 0.001 0.000 2.406 2 G HA2 0.502 4.462 3.960 0.000 0.000 0.251 2 G HA3 0.502 4.462 3.960 0.000 0.000 0.251 2 G C 1.016 175.917 174.900 0.001 0.000 1.271 2 G CA -0.100 45.001 45.100 0.001 0.000 0.859 2 G HN 1.022 nan 8.290 nan 0.000 0.540 3 A N 2.069 124.890 122.820 0.001 0.000 2.206 3 A HA 0.313 4.633 4.320 0.000 0.000 0.211 3 A C 1.861 179.447 177.584 0.002 0.000 1.158 3 A CA 1.382 53.420 52.037 0.002 0.000 0.761 3 A CB -0.321 18.680 19.000 0.001 0.000 0.801 3 A HN 0.878 nan 8.150 nan 0.000 0.473 4 G N -0.950 107.851 108.800 0.002 0.000 3.224 4 G HA2 0.193 4.153 3.960 0.000 0.000 0.161 4 G HA3 0.193 4.153 3.960 0.000 0.000 0.161 4 G C 1.224 176.126 174.900 0.003 0.000 1.872 4 G CA 0.912 46.013 45.100 0.002 0.000 1.012 4 G HN 0.218 nan 8.290 nan 0.000 0.504 5 T N 2.644 117.200 114.554 0.002 0.000 2.653 5 T HA -0.109 4.241 4.350 0.000 0.000 0.268 5 T C 0.058 174.760 174.700 0.003 0.000 1.035 5 T CA 2.008 64.109 62.100 0.003 0.000 1.154 5 T CB -1.054 67.816 68.868 0.002 0.000 0.862 5 T HN 0.359 nan 8.240 nan 0.000 0.441 6 P HA 0.045 nan 4.420 nan 0.000 0.222 6 P C 1.143 178.445 177.300 0.003 0.000 1.147 6 P CA 1.003 64.105 63.100 0.002 0.000 0.790 6 P CB -0.061 31.640 31.700 0.002 0.000 0.780 7 S N -0.533 115.169 115.700 0.003 0.000 2.548 7 S HA 0.031 4.501 4.470 0.000 0.000 0.215 7 S C 1.714 176.317 174.600 0.005 0.000 0.976 7 S CA 0.238 58.441 58.200 0.004 0.000 0.908 7 S CB -0.251 62.951 63.200 0.004 0.000 0.781 7 S HN 0.156 nan 8.310 nan 0.000 0.519 8 Q N 0.760 120.563 119.800 0.005 0.000 2.311 8 Q HA 0.133 4.473 4.340 0.000 0.000 0.203 8 Q C 2.139 178.142 176.000 0.005 0.000 0.954 8 Q CA 0.818 56.624 55.803 0.006 0.000 0.885 8 Q CB -0.862 27.879 28.738 0.005 0.000 0.963 8 Q HN 0.561 nan 8.270 nan 0.000 0.471 9 G N 1.227 110.029 108.800 0.004 0.000 2.471 9 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 9 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 9 G C 1.346 176.248 174.900 0.004 0.000 1.125 9 G CA 0.254 45.356 45.100 0.004 0.000 0.775 9 G HN 0.286 nan 8.290 nan 0.000 0.548 10 K N 0.230 120.632 120.400 0.004 0.000 2.426 10 K HA 0.078 4.398 4.320 0.000 0.000 0.193 10 K C 0.525 177.128 176.600 0.005 0.000 1.028 10 K CA 0.079 56.368 56.287 0.004 0.000 1.047 10 K CB 0.253 32.755 32.500 0.004 0.000 0.821 10 K HN 0.161 nan 8.250 nan 0.000 0.513 11 K N 2.936 123.340 120.400 0.006 0.000 2.243 11 K HA 0.010 4.330 4.320 0.000 0.000 0.232 11 K C 0.209 176.812 176.600 0.005 0.000 1.237 11 K CA -0.017 56.274 56.287 0.006 0.000 1.161 11 K CB -0.203 32.302 32.500 0.009 0.000 1.505 11 K HN 0.171 nan 8.250 nan 0.000 0.271 12 N N -0.142 118.560 118.700 0.002 0.000 2.291 12 N HA -0.005 4.735 4.740 0.000 0.000 0.244 12 N C -0.633 174.875 175.510 -0.003 0.000 1.216 12 N CA -0.405 52.646 53.050 0.001 0.000 0.879 12 N CB 0.654 39.142 38.487 0.002 0.000 1.167 12 N HN -0.095 nan 8.380 nan 0.000 0.515 13 T N 0.432 114.983 114.554 -0.006 0.000 2.882 13 T HA 0.314 4.664 4.350 0.000 0.000 0.287 13 T C -0.319 174.363 174.700 -0.029 0.000 0.992 13 T CA 0.107 62.198 62.100 -0.015 0.000 1.076 13 T CB 1.368 70.228 68.868 -0.015 0.000 0.961 13 T HN 0.033 nan 8.240 nan 0.000 0.490 14 T N 2.685 117.214 114.554 -0.041 0.000 2.744 14 T HA 0.429 4.779 4.350 0.000 0.000 0.291 14 T C 1.226 175.843 174.700 -0.138 0.000 0.957 14 T CA -0.560 61.504 62.100 -0.060 0.000 1.002 14 T CB 0.894 69.742 68.868 -0.034 0.000 0.919 14 T HN 0.860 nan 8.240 nan 0.000 0.468 15 T N -0.131 114.286 114.554 -0.227 0.000 3.478 15 T HA 0.178 4.528 4.350 0.000 0.000 0.223 15 T C 0.486 174.844 174.700 -0.571 0.000 0.958 15 T CA -0.275 61.474 62.100 -0.585 0.000 1.324 15 T CB -0.202 68.140 68.868 -0.876 0.000 1.262 15 T HN 0.547 nan 8.240 nan 0.000 0.379 16 H N 3.461 122.367 119.070 -0.272 0.000 2.899 16 H HA 0.465 5.021 4.556 0.000 0.000 0.303 16 H C 0.320 175.642 175.328 -0.009 0.000 1.042 16 H CA 0.745 56.733 56.048 -0.100 0.000 1.479 16 H CB 0.412 30.154 29.762 -0.033 0.000 1.493 16 H HN 0.707 nan 8.280 nan 0.000 0.534 17 T N -0.171 114.479 114.554 0.160 0.000 2.887 17 T HA 0.300 4.650 4.350 0.000 0.000 0.292 17 T C 0.003 174.820 174.700 0.196 0.000 1.087 17 T CA -1.372 60.822 62.100 0.158 0.000 1.009 17 T CB 2.201 71.161 68.868 0.153 0.000 1.203 17 T HN 0.336 nan 8.240 nan 0.000 0.518 18 K N 0.665 121.141 120.400 0.126 0.000 2.430 18 K HA 0.198 4.518 4.320 0.000 0.000 0.280 18 K C 0.044 176.693 176.600 0.080 0.000 1.063 18 K CA -0.356 55.985 56.287 0.089 0.000 1.071 18 K CB -0.528 31.998 32.500 0.043 0.000 0.899 18 K HN 0.764 nan 8.250 nan 0.000 0.473 19 C N 5.942 125.292 119.300 0.084 0.000 2.585 19 C HA 0.212 4.672 4.460 0.000 0.000 0.406 19 C C 1.873 176.782 174.990 -0.136 0.000 1.312 19 C CA -0.512 58.511 59.018 0.010 0.000 1.924 19 C CB -0.105 27.709 27.740 0.124 0.000 2.578 19 C HN 1.110 nan 8.230 nan 0.000 0.580 20 R N 2.679 123.020 120.500 -0.265 0.000 2.105 20 R HA -0.116 4.224 4.340 0.000 0.000 0.239 20 R C 2.466 178.528 176.300 -0.396 0.000 1.135 20 R CA 1.768 57.694 56.100 -0.290 0.000 0.967 20 R CB -0.239 29.898 30.300 -0.273 0.000 0.861 20 R HN 0.844 nan 8.270 nan 0.000 0.442 21 R N 0.028 120.145 120.500 -0.639 0.000 2.057 21 R HA -0.091 4.249 4.340 0.000 0.000 0.224 21 R C 2.288 178.417 176.300 -0.286 0.000 1.136 21 R CA 1.747 57.479 56.100 -0.612 0.000 0.968 21 R CB -0.164 29.536 30.300 -0.999 0.000 0.863 21 R HN 0.484 nan 8.270 nan 0.000 0.433 22 C N -2.197 116.996 119.300 -0.178 0.000 3.065 22 C HA 0.517 4.977 4.460 0.000 0.000 0.285 22 C C 1.519 176.477 174.990 -0.053 0.000 1.257 22 C CA 0.129 59.096 59.018 -0.084 0.000 1.691 22 C CB 0.167 27.891 27.740 -0.027 0.000 2.089 22 C HN 0.696 nan 8.230 nan 0.000 0.630 23 G N 0.694 109.461 108.800 -0.055 0.000 2.205 23 G HA2 -0.178 3.782 3.960 0.000 0.000 0.261 23 G HA3 -0.178 3.782 3.960 0.000 0.000 0.261 23 G C -0.205 174.698 174.900 0.005 0.000 0.980 23 G CA 0.512 45.594 45.100 -0.029 0.000 0.632 23 G HN 0.631 nan 8.290 nan 0.000 0.533 24 E N 0.336 120.552 120.200 0.027 0.000 2.349 24 E HA 0.279 4.629 4.350 0.000 0.000 0.265 24 E C 0.485 177.134 176.600 0.081 0.000 1.064 24 E CA -0.561 55.868 56.400 0.048 0.000 0.886 24 E CB 1.025 30.759 29.700 0.055 0.000 1.036 24 E HN 0.362 nan 8.360 nan 0.000 0.413 25 K N 1.537 121.983 120.400 0.077 0.000 2.480 25 K HA 0.126 4.446 4.320 0.000 0.000 0.241 25 K C -0.329 176.358 176.600 0.145 0.000 1.261 25 K CA 0.155 56.506 56.287 0.107 0.000 1.193 25 K CB -0.237 32.308 32.500 0.075 0.000 1.598 25 K HN 0.177 nan 8.250 nan 0.000 0.278 26 S N 1.316 117.144 115.700 0.213 0.000 2.847 26 S HA 0.012 4.482 4.470 0.000 0.000 0.254 26 S C -0.785 174.086 174.600 0.452 0.000 1.039 26 S CA -0.487 57.885 58.200 0.287 0.000 1.113 26 S CB -0.001 63.304 63.200 0.176 0.000 1.092 26 S HN 0.528 nan 8.310 nan 0.000 0.620 27 Y N 3.645 124.086 120.300 0.234 0.000 2.584 27 Y HA 0.284 4.834 4.550 0.000 0.000 0.351 27 Y C 0.348 176.320 175.900 0.121 0.000 1.030 27 Y CA -0.874 57.344 58.100 0.197 0.000 1.332 27 Y CB -0.325 38.241 38.460 0.176 0.000 1.148 27 Y HN 0.244 nan 8.280 nan 0.000 0.528 28 H N 4.252 123.106 119.070 -0.360 0.000 3.089 28 H HA 0.041 4.598 4.556 0.000 0.000 0.262 28 H C 1.434 176.443 175.328 -0.531 0.000 1.160 28 H CA 0.513 56.260 56.048 -0.502 0.000 1.482 28 H CB 0.814 30.284 29.762 -0.487 0.000 1.511 28 H HN 0.849 nan 8.280 nan 0.000 0.483 29 T N 3.150 117.548 114.554 -0.259 0.000 3.077 29 T HA -0.085 4.265 4.350 0.000 0.000 0.269 29 T C 1.522 176.195 174.700 -0.045 0.000 1.146 29 T CA 1.365 63.391 62.100 -0.124 0.000 1.091 29 T CB -0.009 68.851 68.868 -0.012 0.000 0.892 29 T HN 0.629 nan 8.240 nan 0.000 0.533 30 K N -0.394 120.058 120.400 0.087 0.000 2.313 30 K HA 0.189 4.509 4.320 0.000 0.000 0.197 30 K C 2.150 178.738 176.600 -0.020 0.000 1.061 30 K CA 0.427 56.760 56.287 0.077 0.000 0.980 30 K CB 0.315 32.901 32.500 0.143 0.000 0.888 30 K HN 0.213 nan 8.250 nan 0.000 0.502 31 K N 0.407 120.755 120.400 -0.088 0.000 2.334 31 K HA 0.094 4.414 4.320 0.000 0.000 0.195 31 K C -0.097 176.366 176.600 -0.228 0.000 1.045 31 K CA 0.106 56.250 56.287 -0.238 0.000 1.004 31 K CB 0.530 32.772 32.500 -0.429 0.000 0.837 31 K HN -0.167 nan 8.250 nan 0.000 0.510 32 K N 0.369 120.570 120.400 -0.332 0.000 3.129 32 K HA -0.130 4.190 4.320 0.000 0.000 0.273 32 K C -0.985 175.361 176.600 -0.422 0.000 1.123 32 K CA 0.442 56.456 56.287 -0.454 0.000 0.800 32 K CB -2.380 30.044 32.500 -0.127 0.000 1.238 32 K HN 0.053 nan 8.250 nan 0.000 0.492 33 V N 0.138 119.786 119.914 -0.443 0.000 2.709 33 V HA 0.260 4.380 4.120 0.000 0.000 0.308 33 V C 0.140 176.227 176.094 -0.012 0.000 1.062 33 V CA -1.176 61.039 62.300 -0.142 0.000 0.901 33 V CB 2.445 34.218 31.823 -0.084 0.000 1.003 33 V HN 0.403 nan 8.190 nan 0.000 0.425 34 C N 4.063 123.518 119.300 0.259 0.000 2.394 34 C HA 0.375 4.835 4.460 0.000 0.000 0.362 34 C C 1.963 177.105 174.990 0.252 0.000 1.268 34 C CA 0.284 59.518 59.018 0.360 0.000 1.828 34 C CB 0.246 28.274 27.740 0.479 0.000 2.442 34 C HN 1.110 nan 8.230 nan 0.000 0.549 35 S N 3.410 119.264 115.700 0.257 0.000 2.515 35 S HA -0.087 4.383 4.470 0.000 0.000 0.231 35 S C 1.630 176.338 174.600 0.180 0.000 0.987 35 S CA 1.354 59.681 58.200 0.212 0.000 0.936 35 S CB -0.102 63.231 63.200 0.222 0.000 0.766 35 S HN 0.847 nan 8.310 nan 0.000 0.528 36 S N 0.702 116.505 115.700 0.173 0.000 2.384 36 S HA -0.004 4.466 4.470 0.000 0.000 0.217 36 S C 1.979 176.650 174.600 0.118 0.000 1.041 36 S CA 0.718 58.998 58.200 0.132 0.000 0.948 36 S CB -0.571 62.693 63.200 0.106 0.000 0.872 36 S HN 0.885 nan 8.310 nan 0.000 0.512 37 C N 0.535 119.914 119.300 0.131 0.000 2.799 37 C HA 0.680 5.140 4.460 0.000 0.000 0.267 37 C C 1.818 176.888 174.990 0.133 0.000 1.257 37 C CA 0.184 59.264 59.018 0.102 0.000 1.702 37 C CB -0.674 27.116 27.740 0.083 0.000 1.934 37 C HN 0.868 nan 8.230 nan 0.000 0.594 38 G N 0.366 109.273 108.800 0.179 0.000 2.162 38 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 38 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 38 G C -0.152 174.880 174.900 0.221 0.000 0.976 38 G CA 0.248 45.450 45.100 0.171 0.000 0.655 38 G HN 0.762 nan 8.290 nan 0.000 0.533 39 F N 1.476 121.494 119.950 0.115 0.000 2.608 39 F HA 0.399 4.926 4.527 0.000 0.000 0.380 39 F C 1.575 177.485 175.800 0.183 0.000 1.083 39 F CA 1.226 59.302 58.000 0.126 0.000 1.266 39 F CB 0.595 39.667 39.000 0.121 0.000 1.076 39 F HN 1.176 nan 8.300 nan 0.000 0.574 40 G N 4.456 112.992 108.800 -0.439 0.000 2.217 40 G HA2 -0.348 3.612 3.960 0.000 0.000 0.246 40 G HA3 -0.348 3.612 3.960 0.000 0.000 0.246 40 G C 1.145 175.969 174.900 -0.128 0.000 0.990 40 G CA 0.526 45.404 45.100 -0.370 0.000 0.627 40 G HN 0.764 nan 8.290 nan 0.000 0.522 41 K N 0.241 120.621 120.400 -0.033 0.000 2.380 41 K HA 0.371 4.691 4.320 0.000 0.000 0.200 41 K C 0.913 177.525 176.600 0.021 0.000 1.201 41 K CA 1.281 57.569 56.287 0.002 0.000 0.916 41 K CB 0.450 32.971 32.500 0.035 0.000 1.187 41 K HN 0.850 nan 8.250 nan 0.000 0.498 42 S N -1.353 114.376 115.700 0.048 0.000 2.546 42 S HA 0.567 5.037 4.470 0.000 0.000 0.274 42 S C 0.462 175.107 174.600 0.074 0.000 1.121 42 S CA -0.412 57.818 58.200 0.049 0.000 0.887 42 S CB 1.827 65.050 63.200 0.039 0.000 1.094 42 S HN 0.153 nan 8.310 nan 0.000 0.474 43 A N 2.140 124.994 122.820 0.056 0.000 1.969 43 A HA 0.139 4.459 4.320 0.000 0.000 0.218 43 A C 0.988 178.602 177.584 0.051 0.000 1.169 43 A CA 0.870 52.946 52.037 0.064 0.000 0.635 43 A CB -0.529 18.496 19.000 0.041 0.000 0.810 43 A HN 0.801 nan 8.150 nan 0.000 0.445 44 K N 0.248 120.664 120.400 0.026 0.000 2.126 44 K HA 0.311 4.631 4.320 0.000 0.000 0.257 44 K C -0.245 176.356 176.600 0.001 0.000 1.007 44 K CA -0.680 55.608 56.287 0.001 0.000 0.928 44 K CB 0.509 32.995 32.500 -0.024 0.000 1.013 44 K HN 0.136 nan 8.250 nan 0.000 0.473 45 R N 2.129 122.615 120.500 -0.025 0.000 2.340 45 R HA 0.080 4.420 4.340 0.000 0.000 0.300 45 R C 0.179 176.428 176.300 -0.086 0.000 1.069 45 R CA -0.281 55.801 56.100 -0.030 0.000 0.984 45 R CB 0.696 30.971 30.300 -0.042 0.000 1.003 45 R HN 0.580 nan 8.270 nan 0.000 0.459 46 R N 2.211 122.671 120.500 -0.067 0.000 2.458 46 R HA -0.058 4.282 4.340 0.000 0.000 0.303 46 R C -0.943 175.200 176.300 -0.262 0.000 1.013 46 R CA 0.588 56.596 56.100 -0.153 0.000 1.026 46 R CB 0.150 30.455 30.300 0.008 0.000 0.948 46 R HN 0.596 nan 8.270 nan 0.000 0.417 47 D N 3.479 123.554 120.400 -0.542 0.000 2.977 47 D HA 0.266 4.906 4.640 0.000 0.000 0.220 47 D C -1.873 173.916 176.300 -0.852 0.000 1.267 47 D CA -0.367 53.336 54.000 -0.496 0.000 0.884 47 D CB 0.796 41.417 40.800 -0.299 0.000 1.667 47 D HN 0.412 nan 8.370 nan 0.000 0.536 48 Y N 1.274 121.289 120.300 -0.474 0.000 2.536 48 Y HA 0.315 4.865 4.550 0.000 0.000 0.347 48 Y C 1.148 176.682 175.900 -0.609 0.000 1.000 48 Y CA -0.858 56.816 58.100 -0.710 0.000 1.051 48 Y CB 2.081 39.608 38.460 -1.556 0.000 1.259 48 Y HN 0.302 nan 8.280 nan 0.000 0.468 49 E N 1.753 121.804 120.200 -0.250 0.000 2.274 49 E HA -0.116 4.234 4.350 0.000 0.000 0.194 49 E C 1.530 178.122 176.600 -0.012 0.000 0.996 49 E CA 0.817 57.160 56.400 -0.095 0.000 0.840 49 E CB -0.053 29.654 29.700 0.011 0.000 0.772 49 E HN 0.822 nan 8.360 nan 0.000 0.491 50 W N 0.484 121.847 121.300 0.105 0.000 3.077 50 W HA 0.072 4.732 4.660 0.000 0.000 0.245 50 W C 0.610 177.163 176.519 0.058 0.000 1.316 50 W CA -0.110 57.272 57.345 0.061 0.000 1.537 50 W CB -0.518 28.960 29.460 0.029 0.000 1.131 50 W HN 0.026 nan 8.180 nan 0.000 0.695 51 Q N 1.877 121.673 119.800 -0.007 0.000 2.466 51 Q HA 0.001 4.341 4.340 0.000 0.000 0.210 51 Q C 0.489 176.528 176.000 0.065 0.000 0.961 51 Q CA 0.669 56.491 55.803 0.032 0.000 0.953 51 Q CB 0.059 28.709 28.738 -0.148 0.000 1.011 51 Q HN 0.228 nan 8.270 nan 0.000 0.516 52 S N -1.449 114.300 115.700 0.082 0.000 2.567 52 S HA 0.370 4.840 4.470 0.000 0.000 0.270 52 S C -1.016 173.630 174.600 0.077 0.000 1.152 52 S CA -1.292 56.946 58.200 0.062 0.000 0.835 52 S CB 1.455 64.670 63.200 0.025 0.000 1.115 52 S HN -0.170 nan 8.310 nan 0.000 0.459 53 K N 1.226 121.663 120.400 0.061 0.000 2.524 53 K HA 0.257 4.577 4.320 0.000 0.000 0.279 53 K C 1.708 178.340 176.600 0.052 0.000 0.993 53 K CA 0.555 56.876 56.287 0.056 0.000 1.030 53 K CB 0.270 32.794 32.500 0.040 0.000 0.891 53 K HN 0.878 nan 8.250 nan 0.000 0.488 54 A N 3.296 126.150 122.820 0.057 0.000 1.958 54 A HA -0.171 4.149 4.320 0.000 0.000 0.221 54 A C 1.570 179.176 177.584 0.035 0.000 1.178 54 A CA 2.254 54.322 52.037 0.051 0.000 0.642 54 A CB -0.531 18.499 19.000 0.050 0.000 0.816 54 A HN 0.733 nan 8.150 nan 0.000 0.453 55 G N -1.042 107.776 108.800 0.029 0.000 3.678 55 G HA2 0.462 4.422 3.960 0.000 0.000 0.287 55 G HA3 0.462 4.422 3.960 0.000 0.000 0.287 55 G C -0.027 174.884 174.900 0.018 0.000 1.280 55 G CA 0.492 45.605 45.100 0.021 0.000 1.118 55 G HN 0.600 nan 8.290 nan 0.000 0.563 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 0.014 0.000 0.000 56 E CB 0.000 29.710 29.700 0.016 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000