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 1yi2_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 68.868 68.868 0.001 0.000 0.612 2 G N 0.777 109.578 108.800 0.001 0.000 2.398 2 G HA2 0.470 4.430 3.960 0.000 0.000 0.246 2 G HA3 0.470 4.430 3.960 0.000 0.000 0.246 2 G C 1.054 175.954 174.900 0.001 0.000 1.289 2 G CA -0.021 45.080 45.100 0.001 0.000 0.869 2 G HN 1.025 nan 8.290 nan 0.000 0.543 3 A N 2.121 124.942 122.820 0.001 0.000 2.206 3 A HA 0.331 4.651 4.320 0.000 0.000 0.211 3 A C 1.826 179.411 177.584 0.002 0.000 1.158 3 A CA 1.401 53.439 52.037 0.002 0.000 0.761 3 A CB -0.279 18.721 19.000 0.001 0.000 0.801 3 A HN 0.894 nan 8.150 nan 0.000 0.473 4 G N -1.099 107.702 108.800 0.002 0.000 3.229 4 G HA2 0.237 4.197 3.960 0.000 0.000 0.165 4 G HA3 0.237 4.197 3.960 0.000 0.000 0.165 4 G C 1.197 176.098 174.900 0.003 0.000 1.753 4 G CA 0.857 45.959 45.100 0.002 0.000 1.054 4 G HN 0.203 nan 8.290 nan 0.000 0.544 5 T N 2.711 117.266 114.554 0.003 0.000 2.620 5 T HA -0.148 4.202 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 2.189 64.290 62.100 0.003 0.000 1.161 5 T CB -1.200 67.669 68.868 0.002 0.000 0.862 5 T HN 0.388 nan 8.240 nan 0.000 0.438 6 P HA 0.023 nan 4.420 nan 0.000 0.219 6 P C 1.145 178.447 177.300 0.003 0.000 1.146 6 P CA 1.072 64.174 63.100 0.002 0.000 0.808 6 P CB -0.103 31.599 31.700 0.002 0.000 0.779 7 S N -0.542 115.160 115.700 0.003 0.000 2.593 7 S HA 0.043 4.513 4.470 0.000 0.000 0.217 7 S C 1.651 176.254 174.600 0.005 0.000 0.966 7 S CA 0.225 58.427 58.200 0.004 0.000 0.914 7 S CB -0.280 62.923 63.200 0.004 0.000 0.776 7 S HN 0.134 nan 8.310 nan 0.000 0.523 8 Q N 0.681 120.484 119.800 0.005 0.000 2.389 8 Q HA 0.170 4.510 4.340 0.000 0.000 0.204 8 Q C 2.109 178.113 176.000 0.005 0.000 0.944 8 Q CA 0.625 56.431 55.803 0.006 0.000 0.908 8 Q CB -0.804 27.937 28.738 0.005 0.000 1.002 8 Q HN 0.560 nan 8.270 nan 0.000 0.493 9 G N 1.022 109.824 108.800 0.004 0.000 2.509 9 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 9 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 9 G C 1.221 176.123 174.900 0.004 0.000 1.124 9 G CA 0.249 45.351 45.100 0.004 0.000 0.776 9 G HN 0.291 nan 8.290 nan 0.000 0.547 10 K N 0.126 120.529 120.400 0.004 0.000 2.404 10 K HA 0.121 4.441 4.320 0.000 0.000 0.194 10 K C 0.365 176.967 176.600 0.004 0.000 1.023 10 K CA -0.018 56.271 56.287 0.004 0.000 1.094 10 K CB 0.414 32.916 32.500 0.004 0.000 0.841 10 K HN 0.111 nan 8.250 nan 0.000 0.523 11 K N 2.956 123.359 120.400 0.005 0.000 2.111 11 K HA 0.034 4.354 4.320 0.000 0.000 0.249 11 K C 0.125 176.727 176.600 0.004 0.000 1.157 11 K CA -0.095 56.195 56.287 0.006 0.000 1.048 11 K CB -0.063 32.442 32.500 0.009 0.000 1.498 11 K HN 0.181 nan 8.250 nan 0.000 0.344 12 N N 0.024 118.725 118.700 0.001 0.000 2.305 12 N HA -0.001 4.739 4.740 0.000 0.000 0.248 12 N C -0.720 174.787 175.510 -0.005 0.000 1.290 12 N CA -0.438 52.612 53.050 -0.001 0.000 0.873 12 N CB 0.663 39.150 38.487 0.000 0.000 1.261 12 N HN -0.063 nan 8.380 nan 0.000 0.504 13 T N 0.560 115.109 114.554 -0.009 0.000 2.837 13 T HA 0.345 4.695 4.350 0.000 0.000 0.285 13 T C -0.236 174.443 174.700 -0.035 0.000 0.984 13 T CA 0.104 62.193 62.100 -0.019 0.000 1.049 13 T CB 1.510 70.368 68.868 -0.018 0.000 0.947 13 T HN 0.020 nan 8.240 nan 0.000 0.472 14 T N 2.734 117.259 114.554 -0.048 0.000 2.767 14 T HA 0.464 4.814 4.350 0.000 0.000 0.288 14 T C 1.182 175.790 174.700 -0.153 0.000 0.963 14 T CA -0.573 61.485 62.100 -0.070 0.000 1.019 14 T CB 1.032 69.874 68.868 -0.044 0.000 0.923 14 T HN 0.864 nan 8.240 nan 0.000 0.468 15 T N -0.286 114.121 114.554 -0.244 0.000 3.463 15 T HA 0.184 4.534 4.350 0.000 0.000 0.203 15 T C 0.407 174.748 174.700 -0.598 0.000 0.955 15 T CA -0.336 61.398 62.100 -0.610 0.000 1.230 15 T CB -0.215 68.141 68.868 -0.853 0.000 1.392 15 T HN 0.544 nan 8.240 nan 0.000 0.361 16 H N 3.558 122.452 119.070 -0.292 0.000 2.975 16 H HA 0.463 5.019 4.556 0.000 0.000 0.303 16 H C 0.331 175.646 175.328 -0.021 0.000 1.023 16 H CA 0.809 56.788 56.048 -0.116 0.000 1.473 16 H CB 0.340 30.079 29.762 -0.037 0.000 1.498 16 H HN 0.715 nan 8.280 nan 0.000 0.549 17 T N -0.142 114.504 114.554 0.153 0.000 2.887 17 T HA 0.313 4.663 4.350 0.000 0.000 0.292 17 T C 0.021 174.840 174.700 0.198 0.000 1.087 17 T CA -1.378 60.815 62.100 0.156 0.000 1.009 17 T CB 2.207 71.165 68.868 0.148 0.000 1.203 17 T HN 0.315 nan 8.240 nan 0.000 0.518 18 K N 0.492 120.969 120.400 0.129 0.000 2.491 18 K HA 0.167 4.487 4.320 0.000 0.000 0.279 18 K C -0.130 176.525 176.600 0.092 0.000 1.026 18 K CA -0.271 56.071 56.287 0.091 0.000 1.070 18 K CB -0.441 32.087 32.500 0.046 0.000 0.887 18 K HN 0.777 nan 8.250 nan 0.000 0.481 19 C N 6.349 125.693 119.300 0.074 0.000 2.415 19 C HA 0.283 4.743 4.460 0.000 0.000 0.369 19 C C 1.815 176.709 174.990 -0.159 0.000 1.279 19 C CA -0.625 58.389 59.018 -0.007 0.000 1.886 19 C CB -0.064 27.730 27.740 0.090 0.000 2.468 19 C HN 1.120 nan 8.230 nan 0.000 0.553 20 R N 2.776 123.101 120.500 -0.292 0.000 2.139 20 R HA -0.129 4.211 4.340 0.000 0.000 0.243 20 R C 2.344 178.376 176.300 -0.446 0.000 1.145 20 R CA 1.754 57.659 56.100 -0.325 0.000 0.976 20 R CB -0.204 29.902 30.300 -0.322 0.000 0.866 20 R HN 0.845 nan 8.270 nan 0.000 0.449 21 R N -0.237 119.868 120.500 -0.658 0.000 2.105 21 R HA -0.058 4.282 4.340 0.000 0.000 0.214 21 R C 2.223 178.351 176.300 -0.286 0.000 1.091 21 R CA 1.457 57.188 56.100 -0.615 0.000 1.007 21 R CB -0.050 29.659 30.300 -0.985 0.000 0.912 21 R HN 0.454 nan 8.270 nan 0.000 0.450 22 C N -2.008 117.184 119.300 -0.179 0.000 3.065 22 C HA 0.516 4.976 4.460 0.000 0.000 0.285 22 C C 1.518 176.475 174.990 -0.055 0.000 1.257 22 C CA 0.236 59.204 59.018 -0.084 0.000 1.691 22 C CB 0.273 27.998 27.740 -0.024 0.000 2.089 22 C HN 0.672 nan 8.230 nan 0.000 0.630 23 G N 0.759 109.524 108.800 -0.059 0.000 2.205 23 G HA2 -0.182 3.778 3.960 0.000 0.000 0.261 23 G HA3 -0.182 3.778 3.960 0.000 0.000 0.261 23 G C -0.181 174.720 174.900 0.002 0.000 0.980 23 G CA 0.569 45.649 45.100 -0.033 0.000 0.632 23 G HN 0.637 nan 8.290 nan 0.000 0.533 24 E N 0.369 120.582 120.200 0.021 0.000 2.349 24 E HA 0.270 4.620 4.350 0.000 0.000 0.265 24 E C 0.583 177.228 176.600 0.075 0.000 1.064 24 E CA -0.509 55.917 56.400 0.043 0.000 0.886 24 E CB 0.999 30.729 29.700 0.049 0.000 1.036 24 E HN 0.384 nan 8.360 nan 0.000 0.413 25 K N 1.496 121.938 120.400 0.071 0.000 2.737 25 K HA 0.111 4.431 4.320 0.000 0.000 0.251 25 K C -0.307 176.375 176.600 0.136 0.000 1.280 25 K CA 0.137 56.484 56.287 0.099 0.000 1.219 25 K CB -0.251 32.291 32.500 0.069 0.000 1.587 25 K HN 0.163 nan 8.250 nan 0.000 0.279 26 S N 0.873 116.690 115.700 0.194 0.000 2.780 26 S HA 0.016 4.486 4.470 0.000 0.000 0.248 26 S C -0.749 174.112 174.600 0.436 0.000 1.036 26 S CA -0.502 57.854 58.200 0.259 0.000 1.061 26 S CB -0.027 63.268 63.200 0.158 0.000 1.037 26 S HN 0.491 nan 8.310 nan 0.000 0.584 27 Y N 3.693 124.130 120.300 0.228 0.000 2.584 27 Y HA 0.279 4.829 4.550 0.000 0.000 0.351 27 Y C 0.332 176.318 175.900 0.143 0.000 1.030 27 Y CA -1.132 57.091 58.100 0.205 0.000 1.332 27 Y CB -0.399 38.167 38.460 0.177 0.000 1.148 27 Y HN 0.240 nan 8.280 nan 0.000 0.528 28 H N 4.193 123.069 119.070 -0.323 0.000 3.086 28 H HA 0.050 4.606 4.556 0.000 0.000 0.265 28 H C 1.408 176.401 175.328 -0.560 0.000 1.092 28 H CA 0.642 56.400 56.048 -0.483 0.000 1.487 28 H CB 0.861 30.355 29.762 -0.447 0.000 1.514 28 H HN 0.849 nan 8.280 nan 0.000 0.497 29 T N 3.599 117.947 114.554 -0.344 0.000 3.051 29 T HA -0.075 4.275 4.350 0.000 0.000 0.269 29 T C 1.655 176.307 174.700 -0.081 0.000 1.127 29 T CA 1.104 63.085 62.100 -0.197 0.000 1.107 29 T CB -0.047 68.780 68.868 -0.068 0.000 0.898 29 T HN 0.565 nan 8.240 nan 0.000 0.517 30 K N 0.426 120.871 120.400 0.076 0.000 2.202 30 K HA 0.129 4.449 4.320 0.000 0.000 0.201 30 K C 2.066 178.668 176.600 0.003 0.000 1.051 30 K CA 0.698 57.038 56.287 0.089 0.000 0.977 30 K CB 0.094 32.698 32.500 0.173 0.000 0.792 30 K HN 0.342 nan 8.250 nan 0.000 0.469 31 K N 0.650 121.027 120.400 -0.039 0.000 2.356 31 K HA 0.066 4.386 4.320 0.000 0.000 0.195 31 K C -0.130 176.355 176.600 -0.191 0.000 1.037 31 K CA -0.025 56.141 56.287 -0.201 0.000 1.014 31 K CB 0.345 32.618 32.500 -0.378 0.000 0.815 31 K HN -0.165 nan 8.250 nan 0.000 0.507 32 K N 0.554 120.776 120.400 -0.296 0.000 3.162 32 K HA -0.128 4.192 4.320 0.000 0.000 0.268 32 K C -1.174 175.254 176.600 -0.285 0.000 1.062 32 K CA 0.399 56.455 56.287 -0.386 0.000 0.769 32 K CB -2.222 30.230 32.500 -0.080 0.000 1.274 32 K HN 0.067 nan 8.250 nan 0.000 0.478 33 V N 0.049 119.741 119.914 -0.369 0.000 2.777 33 V HA 0.174 4.294 4.120 0.000 0.000 0.306 33 V C -0.040 176.115 176.094 0.101 0.000 1.112 33 V CA -1.198 61.077 62.300 -0.041 0.000 0.917 33 V CB 2.401 34.200 31.823 -0.040 0.000 1.018 33 V HN 0.477 nan 8.190 nan 0.000 0.426 34 C N 4.219 123.732 119.300 0.354 0.000 2.482 34 C HA 0.367 4.827 4.460 0.000 0.000 0.378 34 C C 2.024 177.175 174.990 0.269 0.000 1.284 34 C CA 0.421 59.678 59.018 0.399 0.000 1.826 34 C CB 0.324 28.343 27.740 0.464 0.000 2.473 34 C HN 1.130 nan 8.230 nan 0.000 0.562 35 S N 3.379 119.239 115.700 0.267 0.000 2.481 35 S HA -0.095 4.375 4.470 0.000 0.000 0.231 35 S C 1.705 176.412 174.600 0.179 0.000 0.996 35 S CA 1.392 59.720 58.200 0.214 0.000 0.942 35 S CB -0.140 63.188 63.200 0.212 0.000 0.768 35 S HN 0.849 nan 8.310 nan 0.000 0.520 36 S N 0.631 116.434 115.700 0.171 0.000 2.398 36 S HA -0.007 4.463 4.470 0.000 0.000 0.220 36 S C 1.985 176.657 174.600 0.120 0.000 1.046 36 S CA 0.763 59.042 58.200 0.131 0.000 0.953 36 S CB -0.526 62.736 63.200 0.104 0.000 0.856 36 S HN 0.885 nan 8.310 nan 0.000 0.506 37 C N 0.049 119.430 119.300 0.136 0.000 2.926 37 C HA 0.698 5.158 4.460 0.000 0.000 0.272 37 C C 1.871 176.945 174.990 0.140 0.000 1.249 37 C CA 0.305 59.388 59.018 0.109 0.000 1.691 37 C CB -0.477 27.316 27.740 0.089 0.000 1.983 37 C HN 0.832 nan 8.230 nan 0.000 0.615 38 G N 0.385 109.296 108.800 0.186 0.000 2.176 38 G HA2 -0.276 3.684 3.960 0.000 0.000 0.253 38 G HA3 -0.276 3.684 3.960 0.000 0.000 0.253 38 G C -0.118 174.910 174.900 0.213 0.000 0.979 38 G CA 0.228 45.432 45.100 0.172 0.000 0.641 38 G HN 0.786 nan 8.290 nan 0.000 0.530 39 F N 1.859 121.874 119.950 0.108 0.000 2.612 39 F HA 0.375 4.902 4.527 0.000 0.000 0.389 39 F C 1.574 177.480 175.800 0.178 0.000 1.055 39 F CA 1.597 59.662 58.000 0.108 0.000 1.232 39 F CB 0.422 39.468 39.000 0.076 0.000 1.044 39 F HN 1.221 nan 8.300 nan 0.000 0.560 40 G N 4.466 112.993 108.800 -0.455 0.000 2.234 40 G HA2 -0.330 3.630 3.960 0.000 0.000 0.235 40 G HA3 -0.330 3.630 3.960 0.000 0.000 0.235 40 G C 1.071 175.897 174.900 -0.123 0.000 0.997 40 G CA 0.450 45.341 45.100 -0.347 0.000 0.623 40 G HN 0.782 nan 8.290 nan 0.000 0.514 41 K N -0.209 120.169 120.400 -0.038 0.000 2.362 41 K HA 0.449 4.769 4.320 0.000 0.000 0.203 41 K C 0.772 177.381 176.600 0.014 0.000 1.198 41 K CA 0.998 57.284 56.287 -0.001 0.000 0.908 41 K CB 0.527 33.048 32.500 0.036 0.000 1.236 41 K HN 0.404 nan 8.250 nan 0.000 0.487 42 S N -0.817 114.906 115.700 0.039 0.000 2.526 42 S HA 0.583 5.053 4.470 0.000 0.000 0.293 42 S C 0.249 174.887 174.600 0.063 0.000 1.092 42 S CA -0.309 57.917 58.200 0.043 0.000 0.980 42 S CB 1.840 65.065 63.200 0.041 0.000 1.048 42 S HN 0.312 nan 8.310 nan 0.000 0.483 43 A N 4.255 127.103 122.820 0.047 0.000 1.930 43 A HA 0.226 4.546 4.320 0.000 0.000 0.215 43 A C 0.808 178.421 177.584 0.049 0.000 1.176 43 A CA 0.826 52.898 52.037 0.059 0.000 0.632 43 A CB -0.298 18.725 19.000 0.038 0.000 0.819 43 A HN 0.763 nan 8.150 nan 0.000 0.445 44 K N 0.805 121.219 120.400 0.023 0.000 2.237 44 K HA 0.278 4.598 4.320 0.000 0.000 0.270 44 K C -0.256 176.343 176.600 -0.001 0.000 1.015 44 K CA -0.661 55.626 56.287 -0.001 0.000 0.949 44 K CB 0.551 33.037 32.500 -0.024 0.000 0.976 44 K HN 0.137 nan 8.250 nan 0.000 0.472 45 R N 2.320 122.808 120.500 -0.019 0.000 2.537 45 R HA 0.025 4.365 4.340 0.000 0.000 0.280 45 R C 0.271 176.525 176.300 -0.076 0.000 1.058 45 R CA 0.003 56.088 56.100 -0.024 0.000 1.057 45 R CB 0.302 30.580 30.300 -0.037 0.000 0.973 45 R HN 0.595 nan 8.270 nan 0.000 0.438 46 R N 1.935 122.402 120.500 -0.055 0.000 2.484 46 R HA -0.042 4.298 4.340 0.000 0.000 0.293 46 R C -0.861 175.292 176.300 -0.245 0.000 1.023 46 R CA 0.596 56.620 56.100 -0.127 0.000 1.037 46 R CB 0.252 30.565 30.300 0.022 0.000 0.951 46 R HN 0.565 nan 8.270 nan 0.000 0.418 47 D N 3.058 123.129 120.400 -0.547 0.000 2.836 47 D HA 0.264 4.904 4.640 0.000 0.000 0.215 47 D C -1.941 173.784 176.300 -0.959 0.000 1.255 47 D CA -0.336 53.336 54.000 -0.547 0.000 0.822 47 D CB 0.734 41.341 40.800 -0.322 0.000 1.656 47 D HN 0.399 nan 8.370 nan 0.000 0.511 48 Y N 1.117 121.118 120.300 -0.498 0.000 2.512 48 Y HA 0.307 4.857 4.550 0.000 0.000 0.348 48 Y C 1.147 176.684 175.900 -0.605 0.000 0.990 48 Y CA -0.846 56.824 58.100 -0.717 0.000 1.033 48 Y CB 2.062 39.555 38.460 -1.611 0.000 1.259 48 Y HN 0.251 nan 8.280 nan 0.000 0.461 49 E N 1.812 121.880 120.200 -0.220 0.000 2.268 49 E HA -0.130 4.220 4.350 0.000 0.000 0.195 49 E C 1.481 178.089 176.600 0.014 0.000 0.995 49 E CA 0.892 57.248 56.400 -0.074 0.000 0.836 49 E CB -0.064 29.651 29.700 0.025 0.000 0.763 49 E HN 0.837 nan 8.360 nan 0.000 0.491 50 W N 0.575 121.942 121.300 0.111 0.000 3.077 50 W HA 0.082 4.742 4.660 0.000 0.000 0.245 50 W C 0.685 177.241 176.519 0.062 0.000 1.316 50 W CA -0.121 57.264 57.345 0.066 0.000 1.537 50 W CB -0.499 28.983 29.460 0.037 0.000 1.131 50 W HN 0.042 nan 8.180 nan 0.000 0.695 51 Q N 1.680 121.483 119.800 0.005 0.000 2.482 51 Q HA -0.014 4.326 4.340 0.000 0.000 0.209 51 Q C 0.784 176.828 176.000 0.072 0.000 0.961 51 Q CA 0.816 56.639 55.803 0.033 0.000 0.945 51 Q CB 0.203 28.851 28.738 -0.151 0.000 1.012 51 Q HN 0.236 nan 8.270 nan 0.000 0.515 52 S N -1.406 114.341 115.700 0.079 0.000 2.638 52 S HA 0.436 4.906 4.470 0.000 0.000 0.274 52 S C -0.877 173.770 174.600 0.079 0.000 1.157 52 S CA -1.239 56.998 58.200 0.062 0.000 0.826 52 S CB 1.687 64.902 63.200 0.026 0.000 1.139 52 S HN -0.192 nan 8.310 nan 0.000 0.474 53 K N 0.754 121.190 120.400 0.060 0.000 2.414 53 K HA 0.343 4.663 4.320 0.000 0.000 0.272 53 K C 1.636 178.269 176.600 0.054 0.000 0.993 53 K CA 0.475 56.796 56.287 0.057 0.000 0.964 53 K CB 0.422 32.947 32.500 0.040 0.000 0.925 53 K HN 0.821 nan 8.250 nan 0.000 0.487 54 A N 2.728 125.582 122.820 0.057 0.000 1.917 54 A HA -0.139 4.181 4.320 0.000 0.000 0.219 54 A C 1.588 179.193 177.584 0.036 0.000 1.182 54 A CA 2.170 54.238 52.037 0.052 0.000 0.633 54 A CB -0.643 18.387 19.000 0.051 0.000 0.819 54 A HN 0.735 nan 8.150 nan 0.000 0.448 55 G N -0.837 107.981 108.800 0.029 0.000 3.562 55 G HA2 0.439 4.399 3.960 0.000 0.000 0.279 55 G HA3 0.439 4.399 3.960 0.000 0.000 0.279 55 G C 0.006 174.916 174.900 0.018 0.000 1.314 55 G CA 0.502 45.615 45.100 0.021 0.000 1.189 55 G HN 0.621 nan 8.290 nan 0.000 0.562 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