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 1s72_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 0.834 109.635 108.800 0.001 0.000 2.340 2 G HA2 0.436 4.396 3.960 0.000 0.000 0.245 2 G HA3 0.436 4.396 3.960 0.000 0.000 0.245 2 G C 1.075 175.976 174.900 0.001 0.000 1.294 2 G CA 0.025 45.126 45.100 0.001 0.000 0.896 2 G HN 1.051 nan 8.290 nan 0.000 0.522 3 A N 2.337 125.158 122.820 0.001 0.000 2.167 3 A HA 0.316 4.636 4.320 0.000 0.000 0.214 3 A C 1.887 179.473 177.584 0.002 0.000 1.151 3 A CA 1.483 53.522 52.037 0.002 0.000 0.735 3 A CB -0.242 18.759 19.000 0.001 0.000 0.802 3 A HN 0.889 nan 8.150 nan 0.000 0.467 4 G N -1.073 107.728 108.800 0.002 0.000 3.311 4 G HA2 0.221 4.181 3.960 0.000 0.000 0.169 4 G HA3 0.221 4.181 3.960 0.000 0.000 0.169 4 G C 1.219 176.120 174.900 0.003 0.000 1.852 4 G CA 0.889 45.990 45.100 0.002 0.000 1.010 4 G HN 0.209 nan 8.290 nan 0.000 0.530 5 T N 2.727 117.283 114.554 0.003 0.000 2.620 5 T HA -0.138 4.212 4.350 0.000 0.000 0.267 5 T C 0.093 174.795 174.700 0.003 0.000 1.044 5 T CA 2.145 64.247 62.100 0.003 0.000 1.161 5 T CB -1.169 67.700 68.868 0.002 0.000 0.862 5 T HN 0.366 nan 8.240 nan 0.000 0.438 6 P HA 0.027 nan 4.420 nan 0.000 0.218 6 P C 1.275 178.577 177.300 0.003 0.000 1.148 6 P CA 1.051 64.153 63.100 0.002 0.000 0.822 6 P CB -0.118 31.583 31.700 0.002 0.000 0.784 7 S N -0.441 115.261 115.700 0.003 0.000 2.603 7 S HA 0.007 4.477 4.470 0.000 0.000 0.220 7 S C 1.666 176.269 174.600 0.005 0.000 0.967 7 S CA 0.407 58.609 58.200 0.004 0.000 0.920 7 S CB -0.380 62.823 63.200 0.004 0.000 0.773 7 S HN 0.158 nan 8.310 nan 0.000 0.529 8 Q N 0.510 120.313 119.800 0.005 0.000 2.432 8 Q HA 0.166 4.506 4.340 0.000 0.000 0.205 8 Q C 2.089 178.092 176.000 0.005 0.000 0.945 8 Q CA 0.532 56.338 55.803 0.006 0.000 0.924 8 Q CB -0.749 27.992 28.738 0.006 0.000 1.016 8 Q HN 0.562 nan 8.270 nan 0.000 0.503 9 G N 1.086 109.888 108.800 0.005 0.000 2.443 9 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 9 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 9 G C 1.227 176.130 174.900 0.004 0.000 1.131 9 G CA 0.177 45.279 45.100 0.004 0.000 0.775 9 G HN 0.285 nan 8.290 nan 0.000 0.547 10 K N 0.363 120.766 120.400 0.004 0.000 2.505 10 K HA 0.101 4.421 4.320 0.000 0.000 0.192 10 K C 0.258 176.861 176.600 0.005 0.000 1.025 10 K CA 0.080 56.369 56.287 0.004 0.000 1.086 10 K CB 0.289 32.791 32.500 0.004 0.000 0.840 10 K HN 0.156 nan 8.250 nan 0.000 0.514 11 K N 2.701 123.104 120.400 0.005 0.000 2.187 11 K HA 0.048 4.368 4.320 0.000 0.000 0.242 11 K C 0.018 176.621 176.600 0.004 0.000 1.179 11 K CA -0.160 56.131 56.287 0.006 0.000 1.097 11 K CB -0.010 32.495 32.500 0.009 0.000 1.634 11 K HN 0.156 nan 8.250 nan 0.000 0.335 12 N N -0.005 118.696 118.700 0.002 0.000 2.451 12 N HA 0.009 4.749 4.740 0.000 0.000 0.271 12 N C -0.822 174.685 175.510 -0.004 0.000 1.410 12 N CA -0.474 52.576 53.050 0.000 0.000 0.884 12 N CB 0.694 39.181 38.487 0.001 0.000 1.332 12 N HN -0.075 nan 8.380 nan 0.000 0.498 13 T N 0.449 114.999 114.554 -0.007 0.000 2.795 13 T HA 0.351 4.701 4.350 0.000 0.000 0.282 13 T C -0.276 174.405 174.700 -0.032 0.000 0.980 13 T CA -0.027 62.063 62.100 -0.017 0.000 1.012 13 T CB 1.433 70.292 68.868 -0.015 0.000 0.936 13 T HN 0.046 nan 8.240 nan 0.000 0.457 14 T N 2.993 117.521 114.554 -0.043 0.000 2.743 14 T HA 0.411 4.761 4.350 0.000 0.000 0.293 14 T C 1.299 175.912 174.700 -0.145 0.000 0.945 14 T CA -0.501 61.560 62.100 -0.064 0.000 1.030 14 T CB 0.893 69.738 68.868 -0.039 0.000 0.912 14 T HN 0.860 nan 8.240 nan 0.000 0.483 15 T N -0.267 114.145 114.554 -0.236 0.000 3.447 15 T HA 0.159 4.509 4.350 0.000 0.000 0.218 15 T C 0.454 174.780 174.700 -0.625 0.000 0.972 15 T CA -0.310 61.432 62.100 -0.596 0.000 1.264 15 T CB -0.179 68.195 68.868 -0.823 0.000 1.284 15 T HN 0.547 nan 8.240 nan 0.000 0.361 16 H N 3.444 122.336 119.070 -0.297 0.000 2.848 16 H HA 0.477 5.033 4.556 0.000 0.000 0.317 16 H C 0.351 175.664 175.328 -0.024 0.000 1.046 16 H CA 0.801 56.774 56.048 -0.124 0.000 1.470 16 H CB 0.469 30.205 29.762 -0.044 0.000 1.483 16 H HN 0.724 nan 8.280 nan 0.000 0.548 17 T N -0.205 114.436 114.554 0.146 0.000 2.887 17 T HA 0.309 4.659 4.350 0.000 0.000 0.292 17 T C -0.001 174.816 174.700 0.195 0.000 1.087 17 T CA -1.371 60.820 62.100 0.151 0.000 1.009 17 T CB 2.232 71.187 68.868 0.145 0.000 1.203 17 T HN 0.326 nan 8.240 nan 0.000 0.518 18 K N 0.668 121.144 120.400 0.127 0.000 2.466 18 K HA 0.177 4.497 4.320 0.000 0.000 0.278 18 K C -0.021 176.634 176.600 0.091 0.000 1.048 18 K CA -0.289 56.053 56.287 0.091 0.000 1.088 18 K CB -0.559 31.968 32.500 0.045 0.000 0.884 18 K HN 0.776 nan 8.250 nan 0.000 0.478 19 C N 6.074 125.425 119.300 0.085 0.000 2.514 19 C HA 0.263 4.723 4.460 0.000 0.000 0.392 19 C C 1.850 176.755 174.990 -0.143 0.000 1.294 19 C CA -0.587 58.437 59.018 0.011 0.000 1.957 19 C CB 0.037 27.846 27.740 0.114 0.000 2.541 19 C HN 1.120 nan 8.230 nan 0.000 0.569 20 R N 2.613 122.945 120.500 -0.280 0.000 2.091 20 R HA -0.110 4.230 4.340 0.000 0.000 0.238 20 R C 2.443 178.486 176.300 -0.428 0.000 1.136 20 R CA 1.750 57.662 56.100 -0.314 0.000 0.959 20 R CB -0.247 29.869 30.300 -0.306 0.000 0.856 20 R HN 0.845 nan 8.270 nan 0.000 0.437 21 R N 0.019 120.110 120.500 -0.683 0.000 2.080 21 R HA -0.085 4.255 4.340 0.000 0.000 0.222 21 R C 2.220 178.349 176.300 -0.285 0.000 1.107 21 R CA 1.679 57.408 56.100 -0.619 0.000 0.980 21 R CB -0.072 29.650 30.300 -0.964 0.000 0.879 21 R HN 0.489 nan 8.270 nan 0.000 0.439 22 C N -2.668 116.525 119.300 -0.178 0.000 3.230 22 C HA 0.532 4.992 4.460 0.000 0.000 0.300 22 C C 1.493 176.451 174.990 -0.054 0.000 1.292 22 C CA 0.202 59.169 59.018 -0.084 0.000 1.707 22 C CB 0.351 28.074 27.740 -0.028 0.000 2.181 22 C HN 0.649 nan 8.230 nan 0.000 0.655 23 G N 0.755 109.522 108.800 -0.055 0.000 2.199 23 G HA2 -0.166 3.794 3.960 0.000 0.000 0.254 23 G HA3 -0.166 3.794 3.960 0.000 0.000 0.254 23 G C -0.233 174.669 174.900 0.004 0.000 0.982 23 G CA 0.450 45.533 45.100 -0.030 0.000 0.632 23 G HN 0.619 nan 8.290 nan 0.000 0.529 24 E N 0.382 120.597 120.200 0.024 0.000 2.349 24 E HA 0.287 4.637 4.350 0.000 0.000 0.265 24 E C 0.487 177.134 176.600 0.078 0.000 1.064 24 E CA -0.555 55.873 56.400 0.046 0.000 0.886 24 E CB 1.031 30.762 29.700 0.053 0.000 1.036 24 E HN 0.371 nan 8.360 nan 0.000 0.413 25 K N 1.466 121.909 120.400 0.072 0.000 2.480 25 K HA 0.122 4.442 4.320 0.000 0.000 0.241 25 K C -0.297 176.382 176.600 0.133 0.000 1.261 25 K CA 0.154 56.500 56.287 0.099 0.000 1.193 25 K CB -0.246 32.295 32.500 0.069 0.000 1.598 25 K HN 0.181 nan 8.250 nan 0.000 0.278 26 S N 1.153 116.970 115.700 0.194 0.000 2.787 26 S HA 0.009 4.479 4.470 0.000 0.000 0.255 26 S C -0.764 174.080 174.600 0.407 0.000 1.051 26 S CA -0.485 57.867 58.200 0.254 0.000 1.124 26 S CB 0.001 63.300 63.200 0.164 0.000 1.104 26 S HN 0.522 nan 8.310 nan 0.000 0.623 27 Y N 3.776 124.206 120.300 0.217 0.000 2.584 27 Y HA 0.278 4.828 4.550 0.000 0.000 0.351 27 Y C 0.359 176.348 175.900 0.147 0.000 1.030 27 Y CA -1.016 57.205 58.100 0.202 0.000 1.332 27 Y CB -0.390 38.175 38.460 0.176 0.000 1.148 27 Y HN 0.245 nan 8.280 nan 0.000 0.528 28 H N 4.287 123.177 119.070 -0.301 0.000 3.160 28 H HA 0.038 4.594 4.556 0.000 0.000 0.257 28 H C 1.458 176.478 175.328 -0.513 0.000 1.140 28 H CA 0.627 56.403 56.048 -0.454 0.000 1.492 28 H CB 0.759 30.263 29.762 -0.430 0.000 1.529 28 H HN 0.859 nan 8.280 nan 0.000 0.490 29 T N 3.552 117.925 114.554 -0.301 0.000 3.025 29 T HA -0.096 4.254 4.350 0.000 0.000 0.270 29 T C 1.750 176.417 174.700 -0.054 0.000 1.126 29 T CA 1.127 63.138 62.100 -0.149 0.000 1.105 29 T CB -0.108 68.742 68.868 -0.030 0.000 0.884 29 T HN 0.518 nan 8.240 nan 0.000 0.522 30 K N 0.716 121.175 120.400 0.098 0.000 2.128 30 K HA 0.140 4.460 4.320 0.000 0.000 0.202 30 K C 2.116 178.722 176.600 0.011 0.000 1.050 30 K CA 0.843 57.195 56.287 0.109 0.000 0.966 30 K CB -0.013 32.611 32.500 0.206 0.000 0.759 30 K HN 0.388 nan 8.250 nan 0.000 0.454 31 K N 0.683 121.059 120.400 -0.040 0.000 2.356 31 K HA 0.067 4.387 4.320 0.000 0.000 0.195 31 K C -0.139 176.342 176.600 -0.200 0.000 1.037 31 K CA -0.067 56.095 56.287 -0.208 0.000 1.014 31 K CB 0.327 32.596 32.500 -0.385 0.000 0.815 31 K HN -0.160 nan 8.250 nan 0.000 0.507 32 K N 0.523 120.741 120.400 -0.305 0.000 3.162 32 K HA -0.127 4.193 4.320 0.000 0.000 0.268 32 K C -1.116 175.279 176.600 -0.342 0.000 1.062 32 K CA 0.411 56.451 56.287 -0.412 0.000 0.769 32 K CB -2.282 30.166 32.500 -0.086 0.000 1.274 32 K HN 0.064 nan 8.250 nan 0.000 0.478 33 V N 0.033 119.702 119.914 -0.409 0.000 2.733 33 V HA 0.219 4.339 4.120 0.000 0.000 0.306 33 V C 0.010 176.121 176.094 0.028 0.000 1.084 33 V CA -1.191 61.051 62.300 -0.097 0.000 0.905 33 V CB 2.429 34.214 31.823 -0.064 0.000 1.010 33 V HN 0.452 nan 8.190 nan 0.000 0.424 34 C N 4.168 123.640 119.300 0.287 0.000 2.394 34 C HA 0.398 4.858 4.460 0.000 0.000 0.362 34 C C 1.954 177.094 174.990 0.250 0.000 1.268 34 C CA 0.350 59.584 59.018 0.360 0.000 1.828 34 C CB 0.357 28.376 27.740 0.466 0.000 2.442 34 C HN 1.112 nan 8.230 nan 0.000 0.549 35 S N 3.320 119.168 115.700 0.247 0.000 2.522 35 S HA -0.083 4.387 4.470 0.000 0.000 0.227 35 S C 1.632 176.335 174.600 0.173 0.000 0.986 35 S CA 1.297 59.618 58.200 0.202 0.000 0.929 35 S CB -0.098 63.224 63.200 0.203 0.000 0.769 35 S HN 0.845 nan 8.310 nan 0.000 0.529 36 S N 0.616 116.416 115.700 0.166 0.000 2.444 36 S HA 0.005 4.475 4.470 0.000 0.000 0.223 36 S C 1.944 176.615 174.600 0.117 0.000 1.054 36 S CA 0.708 58.984 58.200 0.128 0.000 0.947 36 S CB -0.468 62.793 63.200 0.102 0.000 0.850 36 S HN 0.877 nan 8.310 nan 0.000 0.527 37 C N 0.090 119.470 119.300 0.134 0.000 3.070 37 C HA 0.698 5.158 4.460 0.000 0.000 0.280 37 C C 1.856 176.928 174.990 0.136 0.000 1.264 37 C CA 0.342 59.423 59.018 0.106 0.000 1.690 37 C CB -0.457 27.332 27.740 0.082 0.000 2.049 37 C HN 0.837 nan 8.230 nan 0.000 0.636 38 G N 0.378 109.288 108.800 0.184 0.000 2.176 38 G HA2 -0.268 3.692 3.960 0.000 0.000 0.253 38 G HA3 -0.268 3.692 3.960 0.000 0.000 0.253 38 G C -0.127 174.909 174.900 0.226 0.000 0.979 38 G CA 0.220 45.424 45.100 0.174 0.000 0.641 38 G HN 0.775 nan 8.290 nan 0.000 0.530 39 F N 1.850 121.869 119.950 0.116 0.000 2.612 39 F HA 0.384 4.911 4.527 0.000 0.000 0.389 39 F C 1.574 177.489 175.800 0.192 0.000 1.055 39 F CA 1.595 59.670 58.000 0.125 0.000 1.232 39 F CB 0.501 39.565 39.000 0.107 0.000 1.044 39 F HN 1.200 nan 8.300 nan 0.000 0.560 40 G N 4.489 113.072 108.800 -0.362 0.000 2.232 40 G HA2 -0.329 3.631 3.960 0.000 0.000 0.226 40 G HA3 -0.329 3.631 3.960 0.000 0.000 0.226 40 G C 1.082 175.917 174.900 -0.107 0.000 0.996 40 G CA 0.440 45.359 45.100 -0.302 0.000 0.626 40 G HN 0.781 nan 8.290 nan 0.000 0.509 41 K N -0.130 120.255 120.400 -0.024 0.000 2.362 41 K HA 0.449 4.769 4.320 0.000 0.000 0.203 41 K C 0.735 177.348 176.600 0.021 0.000 1.198 41 K CA 1.034 57.324 56.287 0.006 0.000 0.908 41 K CB 0.525 33.049 32.500 0.039 0.000 1.236 41 K HN 0.443 nan 8.250 nan 0.000 0.487 42 S N -0.699 115.030 115.700 0.048 0.000 2.521 42 S HA 0.565 5.035 4.470 0.000 0.000 0.295 42 S C 0.279 174.921 174.600 0.070 0.000 1.098 42 S CA -0.315 57.915 58.200 0.049 0.000 0.999 42 S CB 1.820 65.046 63.200 0.044 0.000 1.034 42 S HN 0.316 nan 8.310 nan 0.000 0.483 43 A N 4.782 127.633 122.820 0.052 0.000 1.898 43 A HA 0.157 4.477 4.320 0.000 0.000 0.216 43 A C 0.978 178.594 177.584 0.053 0.000 1.181 43 A CA 0.978 53.053 52.037 0.064 0.000 0.620 43 A CB -0.414 18.611 19.000 0.041 0.000 0.819 43 A HN 0.781 nan 8.150 nan 0.000 0.442 44 K N 0.394 120.810 120.400 0.026 0.000 2.219 44 K HA 0.221 4.541 4.320 0.000 0.000 0.258 44 K C -0.175 176.426 176.600 0.002 0.000 1.008 44 K CA -0.477 55.811 56.287 0.002 0.000 0.928 44 K CB 0.378 32.866 32.500 -0.021 0.000 0.983 44 K HN 0.161 nan 8.250 nan 0.000 0.484 45 R N 2.278 122.765 120.500 -0.021 0.000 2.438 45 R HA 0.078 4.418 4.340 0.000 0.000 0.287 45 R C 0.187 176.440 176.300 -0.079 0.000 1.077 45 R CA -0.207 55.877 56.100 -0.027 0.000 1.034 45 R CB 0.660 30.936 30.300 -0.039 0.000 0.993 45 R HN 0.583 nan 8.270 nan 0.000 0.459 46 R N 1.868 122.332 120.500 -0.059 0.000 2.522 46 R HA -0.042 4.298 4.340 0.000 0.000 0.284 46 R C -0.860 175.295 176.300 -0.243 0.000 1.032 46 R CA 0.675 56.695 56.100 -0.133 0.000 1.049 46 R CB 0.277 30.587 30.300 0.016 0.000 0.956 46 R HN 0.648 nan 8.270 nan 0.000 0.422 47 D N 2.724 122.795 120.400 -0.547 0.000 2.745 47 D HA 0.259 4.899 4.640 0.000 0.000 0.221 47 D C -1.977 173.770 176.300 -0.921 0.000 1.237 47 D CA -0.374 53.312 54.000 -0.524 0.000 0.781 47 D CB 0.689 41.302 40.800 -0.311 0.000 1.575 47 D HN 0.414 nan 8.370 nan 0.000 0.482 48 Y N 1.017 121.037 120.300 -0.466 0.000 2.524 48 Y HA 0.309 4.859 4.550 0.000 0.000 0.347 48 Y C 1.014 176.566 175.900 -0.581 0.000 1.005 48 Y CA -0.860 56.845 58.100 -0.658 0.000 1.025 48 Y CB 2.062 39.670 38.460 -1.420 0.000 1.275 48 Y HN 0.264 nan 8.280 nan 0.000 0.460 49 E N 1.719 121.799 120.200 -0.201 0.000 2.204 49 E HA -0.133 4.217 4.350 0.000 0.000 0.194 49 E C 1.561 178.157 176.600 -0.006 0.000 0.989 49 E CA 1.018 57.372 56.400 -0.076 0.000 0.824 49 E CB -0.064 29.649 29.700 0.022 0.000 0.756 49 E HN 0.847 nan 8.360 nan 0.000 0.477 50 W N 0.675 122.039 121.300 0.105 0.000 3.077 50 W HA 0.058 4.718 4.660 0.000 0.000 0.245 50 W C 0.766 177.320 176.519 0.058 0.000 1.316 50 W CA -0.059 57.322 57.345 0.060 0.000 1.537 50 W CB -0.519 28.957 29.460 0.027 0.000 1.131 50 W HN 0.046 nan 8.180 nan 0.000 0.695 51 Q N 1.653 121.406 119.800 -0.078 0.000 2.482 51 Q HA -0.028 4.312 4.340 0.000 0.000 0.209 51 Q C 0.899 176.931 176.000 0.053 0.000 0.961 51 Q CA 0.923 56.715 55.803 -0.019 0.000 0.945 51 Q CB 0.177 28.794 28.738 -0.202 0.000 1.012 51 Q HN 0.238 nan 8.270 nan 0.000 0.515 52 S N -1.316 114.421 115.700 0.061 0.000 2.651 52 S HA 0.437 4.907 4.470 0.000 0.000 0.279 52 S C -0.802 173.842 174.600 0.074 0.000 1.148 52 S CA -1.210 57.022 58.200 0.053 0.000 0.837 52 S CB 1.785 64.995 63.200 0.017 0.000 1.138 52 S HN -0.189 nan 8.310 nan 0.000 0.478 53 K N 0.779 121.214 120.400 0.058 0.000 2.414 53 K HA 0.331 4.651 4.320 0.000 0.000 0.272 53 K C 1.658 178.289 176.600 0.052 0.000 0.993 53 K CA 0.489 56.809 56.287 0.056 0.000 0.964 53 K CB 0.516 33.040 32.500 0.040 0.000 0.925 53 K HN 0.819 nan 8.250 nan 0.000 0.487 54 A N 2.787 125.641 122.820 0.056 0.000 1.903 54 A HA -0.160 4.160 4.320 0.000 0.000 0.219 54 A C 1.647 179.252 177.584 0.035 0.000 1.191 54 A CA 2.269 54.336 52.037 0.050 0.000 0.638 54 A CB -0.665 18.364 19.000 0.049 0.000 0.823 54 A HN 0.757 nan 8.150 nan 0.000 0.451 55 G N -1.075 107.742 108.800 0.028 0.000 3.496 55 G HA2 0.427 4.387 3.960 0.000 0.000 0.273 55 G HA3 0.427 4.387 3.960 0.000 0.000 0.273 55 G C 0.072 174.982 174.900 0.016 0.000 1.279 55 G CA 0.546 45.658 45.100 0.020 0.000 1.041 55 G HN 0.636 nan 8.290 nan 0.000 0.539 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 56.407 56.400 0.012 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