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 1vq7_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 0.809 109.610 108.800 0.001 0.000 2.432 2 G HA2 0.450 4.410 3.960 0.000 0.000 0.239 2 G HA3 0.450 4.410 3.960 0.000 0.000 0.239 2 G C 1.021 175.922 174.900 0.001 0.000 1.291 2 G CA -0.013 45.087 45.100 0.001 0.000 0.863 2 G HN 1.051 nan 8.290 nan 0.000 0.560 3 A N 1.985 124.806 122.820 0.001 0.000 2.238 3 A HA 0.398 4.718 4.320 0.000 0.000 0.208 3 A C 1.754 179.339 177.584 0.002 0.000 1.177 3 A CA 1.256 53.294 52.037 0.002 0.000 0.804 3 A CB -0.210 18.790 19.000 0.001 0.000 0.823 3 A HN 0.906 nan 8.150 nan 0.000 0.482 4 G N -0.993 107.808 108.800 0.002 0.000 3.286 4 G HA2 0.248 4.208 3.960 0.000 0.000 0.173 4 G HA3 0.248 4.208 3.960 0.000 0.000 0.173 4 G C 1.195 176.097 174.900 0.003 0.000 1.704 4 G CA 0.869 45.970 45.100 0.002 0.000 1.041 4 G HN 0.200 nan 8.290 nan 0.000 0.561 5 T N 2.716 117.271 114.554 0.003 0.000 2.620 5 T HA -0.141 4.209 4.350 0.000 0.000 0.267 5 T C 0.079 174.781 174.700 0.003 0.000 1.044 5 T CA 2.149 64.251 62.100 0.003 0.000 1.161 5 T CB -1.220 67.649 68.868 0.002 0.000 0.862 5 T HN 0.373 nan 8.240 nan 0.000 0.438 6 P HA 0.020 nan 4.420 nan 0.000 0.218 6 P C 1.319 178.621 177.300 0.003 0.000 1.148 6 P CA 1.076 64.177 63.100 0.002 0.000 0.822 6 P CB -0.128 31.573 31.700 0.002 0.000 0.784 7 S N -0.379 115.323 115.700 0.003 0.000 2.603 7 S HA -0.003 4.468 4.470 0.000 0.000 0.220 7 S C 1.711 176.314 174.600 0.005 0.000 0.967 7 S CA 0.437 58.640 58.200 0.004 0.000 0.920 7 S CB -0.392 62.811 63.200 0.004 0.000 0.773 7 S HN 0.185 nan 8.310 nan 0.000 0.529 8 Q N 0.526 120.329 119.800 0.005 0.000 2.389 8 Q HA 0.142 4.482 4.340 0.000 0.000 0.204 8 Q C 2.159 178.162 176.000 0.005 0.000 0.944 8 Q CA 0.670 56.477 55.803 0.006 0.000 0.908 8 Q CB -0.805 27.937 28.738 0.006 0.000 1.002 8 Q HN 0.565 nan 8.270 nan 0.000 0.493 9 G N 1.368 110.170 108.800 0.005 0.000 2.443 9 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 9 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 9 G C 1.297 176.199 174.900 0.004 0.000 1.131 9 G CA 0.280 45.383 45.100 0.004 0.000 0.775 9 G HN 0.295 nan 8.290 nan 0.000 0.547 10 K N 0.236 120.638 120.400 0.004 0.000 2.487 10 K HA 0.092 4.412 4.320 0.000 0.000 0.192 10 K C 0.408 177.011 176.600 0.005 0.000 1.027 10 K CA 0.082 56.372 56.287 0.004 0.000 1.054 10 K CB 0.265 32.767 32.500 0.004 0.000 0.824 10 K HN 0.147 nan 8.250 nan 0.000 0.510 11 K N 2.761 123.165 120.400 0.006 0.000 2.155 11 K HA 0.033 4.354 4.320 0.000 0.000 0.240 11 K C 0.090 176.693 176.600 0.004 0.000 1.193 11 K CA -0.130 56.160 56.287 0.006 0.000 1.104 11 K CB -0.033 32.472 32.500 0.009 0.000 1.558 11 K HN 0.171 nan 8.250 nan 0.000 0.313 12 N N -0.166 118.535 118.700 0.002 0.000 2.299 12 N HA 0.002 4.742 4.740 0.000 0.000 0.246 12 N C -0.653 174.856 175.510 -0.002 0.000 1.254 12 N CA -0.439 52.611 53.050 0.001 0.000 0.879 12 N CB 0.637 39.126 38.487 0.002 0.000 1.214 12 N HN -0.081 nan 8.380 nan 0.000 0.510 13 T N 0.438 114.989 114.554 -0.006 0.000 2.875 13 T HA 0.361 4.711 4.350 0.000 0.000 0.284 13 T C -0.253 174.429 174.700 -0.029 0.000 0.995 13 T CA 0.086 62.178 62.100 -0.014 0.000 1.060 13 T CB 1.478 70.338 68.868 -0.013 0.000 0.967 13 T HN 0.028 nan 8.240 nan 0.000 0.476 14 T N 2.544 117.074 114.554 -0.040 0.000 2.767 14 T HA 0.477 4.827 4.350 0.000 0.000 0.284 14 T C 1.171 175.789 174.700 -0.138 0.000 0.973 14 T CA -0.603 61.460 62.100 -0.061 0.000 0.996 14 T CB 1.105 69.953 68.868 -0.033 0.000 0.927 14 T HN 0.864 nan 8.240 nan 0.000 0.456 15 T N -0.352 114.056 114.554 -0.243 0.000 3.463 15 T HA 0.188 4.538 4.350 0.000 0.000 0.203 15 T C 0.428 174.756 174.700 -0.619 0.000 0.955 15 T CA -0.338 61.397 62.100 -0.608 0.000 1.230 15 T CB -0.250 68.064 68.868 -0.924 0.000 1.392 15 T HN 0.543 nan 8.240 nan 0.000 0.361 16 H N 3.501 122.374 119.070 -0.327 0.000 2.929 16 H HA 0.453 5.009 4.556 0.000 0.000 0.317 16 H C 0.375 175.689 175.328 -0.023 0.000 1.031 16 H CA 0.965 56.932 56.048 -0.135 0.000 1.466 16 H CB 0.288 30.013 29.762 -0.062 0.000 1.482 16 H HN 0.754 nan 8.280 nan 0.000 0.561 17 T N -0.328 114.323 114.554 0.162 0.000 2.865 17 T HA 0.308 4.658 4.350 0.000 0.000 0.294 17 T C -0.059 174.760 174.700 0.197 0.000 1.119 17 T CA -1.394 60.803 62.100 0.162 0.000 1.007 17 T CB 2.217 71.180 68.868 0.160 0.000 1.225 17 T HN 0.303 nan 8.240 nan 0.000 0.515 18 K N 0.640 121.113 120.400 0.122 0.000 2.473 18 K HA 0.149 4.469 4.320 0.000 0.000 0.277 18 K C -0.116 176.527 176.600 0.072 0.000 1.052 18 K CA -0.227 56.108 56.287 0.079 0.000 1.114 18 K CB -0.589 31.933 32.500 0.036 0.000 0.869 18 K HN 0.794 nan 8.250 nan 0.000 0.481 19 C N 6.316 125.653 119.300 0.060 0.000 2.435 19 C HA 0.305 4.766 4.460 0.000 0.000 0.375 19 C C 1.808 176.695 174.990 -0.172 0.000 1.281 19 C CA -0.652 58.356 59.018 -0.017 0.000 1.963 19 C CB 0.067 27.863 27.740 0.093 0.000 2.490 19 C HN 1.120 nan 8.230 nan 0.000 0.557 20 R N 2.827 123.136 120.500 -0.318 0.000 2.127 20 R HA -0.106 4.234 4.340 0.000 0.000 0.238 20 R C 2.357 178.376 176.300 -0.469 0.000 1.134 20 R CA 1.661 57.551 56.100 -0.350 0.000 0.975 20 R CB -0.233 29.859 30.300 -0.346 0.000 0.865 20 R HN 0.852 nan 8.270 nan 0.000 0.447 21 R N -0.107 119.970 120.500 -0.705 0.000 2.075 21 R HA -0.074 4.266 4.340 0.000 0.000 0.220 21 R C 2.260 178.386 176.300 -0.290 0.000 1.118 21 R CA 1.604 57.322 56.100 -0.637 0.000 0.986 21 R CB -0.120 29.615 30.300 -0.943 0.000 0.884 21 R HN 0.463 nan 8.270 nan 0.000 0.439 22 C N -2.144 117.047 119.300 -0.181 0.000 3.065 22 C HA 0.522 4.982 4.460 0.000 0.000 0.285 22 C C 1.500 176.456 174.990 -0.057 0.000 1.257 22 C CA 0.209 59.177 59.018 -0.085 0.000 1.691 22 C CB 0.278 28.003 27.740 -0.025 0.000 2.089 22 C HN 0.686 nan 8.230 nan 0.000 0.630 23 G N 0.750 109.513 108.800 -0.061 0.000 2.199 23 G HA2 -0.174 3.786 3.960 0.000 0.000 0.254 23 G HA3 -0.174 3.786 3.960 0.000 0.000 0.254 23 G C -0.241 174.659 174.900 -0.000 0.000 0.982 23 G CA 0.499 45.578 45.100 -0.035 0.000 0.632 23 G HN 0.624 nan 8.290 nan 0.000 0.529 24 E N 0.411 120.624 120.200 0.020 0.000 2.343 24 E HA 0.268 4.618 4.350 0.000 0.000 0.269 24 E C 0.514 177.158 176.600 0.073 0.000 1.047 24 E CA -0.562 55.863 56.400 0.042 0.000 0.874 24 E CB 1.032 30.762 29.700 0.049 0.000 1.033 24 E HN 0.340 nan 8.360 nan 0.000 0.409 25 K N 1.617 122.057 120.400 0.067 0.000 2.715 25 K HA 0.087 4.407 4.320 0.000 0.000 0.248 25 K C -0.244 176.434 176.600 0.130 0.000 1.276 25 K CA 0.141 56.485 56.287 0.095 0.000 1.209 25 K CB -0.271 32.269 32.500 0.066 0.000 1.509 25 K HN 0.200 nan 8.250 nan 0.000 0.261 26 S N 0.653 116.462 115.700 0.182 0.000 2.733 26 S HA 0.013 4.483 4.470 0.000 0.000 0.247 26 S C -0.626 174.211 174.600 0.396 0.000 1.043 26 S CA -0.498 57.842 58.200 0.232 0.000 1.066 26 S CB 0.028 63.314 63.200 0.143 0.000 1.045 26 S HN 0.470 nan 8.310 nan 0.000 0.586 27 Y N 3.677 124.106 120.300 0.215 0.000 2.584 27 Y HA 0.274 4.824 4.550 0.000 0.000 0.351 27 Y C 0.347 176.337 175.900 0.150 0.000 1.030 27 Y CA -1.000 57.223 58.100 0.206 0.000 1.332 27 Y CB -0.343 38.224 38.460 0.179 0.000 1.148 27 Y HN 0.234 nan 8.280 nan 0.000 0.528 28 H N 4.283 123.168 119.070 -0.308 0.000 3.086 28 H HA 0.040 4.596 4.556 0.000 0.000 0.265 28 H C 1.393 176.407 175.328 -0.523 0.000 1.092 28 H CA 0.610 56.395 56.048 -0.439 0.000 1.487 28 H CB 0.901 30.425 29.762 -0.396 0.000 1.514 28 H HN 0.860 nan 8.280 nan 0.000 0.497 29 T N 3.677 118.082 114.554 -0.248 0.000 3.051 29 T HA -0.071 4.279 4.350 0.000 0.000 0.269 29 T C 1.740 176.426 174.700 -0.023 0.000 1.127 29 T CA 0.990 63.026 62.100 -0.108 0.000 1.107 29 T CB -0.067 68.804 68.868 0.005 0.000 0.898 29 T HN 0.509 nan 8.240 nan 0.000 0.517 30 K N 0.843 121.322 120.400 0.132 0.000 2.128 30 K HA 0.144 4.464 4.320 0.000 0.000 0.202 30 K C 2.107 178.691 176.600 -0.026 0.000 1.050 30 K CA 0.869 57.213 56.287 0.095 0.000 0.966 30 K CB -0.056 32.544 32.500 0.168 0.000 0.759 30 K HN 0.355 nan 8.250 nan 0.000 0.454 31 K N 0.830 121.162 120.400 -0.113 0.000 2.361 31 K HA 0.052 4.372 4.320 0.000 0.000 0.196 31 K C -0.198 176.275 176.600 -0.213 0.000 1.039 31 K CA -0.033 56.109 56.287 -0.241 0.000 1.001 31 K CB 0.271 32.526 32.500 -0.409 0.000 0.795 31 K HN -0.136 nan 8.250 nan 0.000 0.495 32 K N 0.585 120.802 120.400 -0.306 0.000 3.244 32 K HA -0.138 4.182 4.320 0.000 0.000 0.270 32 K C -1.137 175.249 176.600 -0.357 0.000 1.016 32 K CA 0.422 56.458 56.287 -0.418 0.000 0.754 32 K CB -2.162 30.286 32.500 -0.085 0.000 1.326 32 K HN 0.058 nan 8.250 nan 0.000 0.465 33 V N -0.127 119.518 119.914 -0.448 0.000 2.891 33 V HA 0.206 4.326 4.120 0.000 0.000 0.304 33 V C -0.165 175.944 176.094 0.025 0.000 1.171 33 V CA -1.196 61.037 62.300 -0.112 0.000 0.943 33 V CB 2.521 34.304 31.823 -0.067 0.000 1.037 33 V HN 0.503 nan 8.190 nan 0.000 0.427 34 C N 3.878 123.347 119.300 0.282 0.000 2.325 34 C HA 0.427 4.887 4.460 0.000 0.000 0.347 34 C C 1.951 177.091 174.990 0.249 0.000 1.263 34 C CA 0.363 59.595 59.018 0.356 0.000 1.806 34 C CB 0.430 28.443 27.740 0.454 0.000 2.405 34 C HN 1.129 nan 8.230 nan 0.000 0.537 35 S N 3.379 119.227 115.700 0.246 0.000 2.522 35 S HA -0.083 4.387 4.470 0.000 0.000 0.227 35 S C 1.630 176.330 174.600 0.166 0.000 0.986 35 S CA 1.333 59.650 58.200 0.196 0.000 0.929 35 S CB -0.101 63.208 63.200 0.180 0.000 0.769 35 S HN 0.837 nan 8.310 nan 0.000 0.529 36 S N 0.710 116.508 115.700 0.162 0.000 2.384 36 S HA -0.001 4.469 4.470 0.000 0.000 0.217 36 S C 1.956 176.628 174.600 0.120 0.000 1.041 36 S CA 0.761 59.037 58.200 0.126 0.000 0.948 36 S CB -0.534 62.726 63.200 0.101 0.000 0.872 36 S HN 0.887 nan 8.310 nan 0.000 0.512 37 C N 0.226 119.608 119.300 0.137 0.000 2.906 37 C HA 0.706 5.166 4.460 0.000 0.000 0.274 37 C C 1.798 176.875 174.990 0.144 0.000 1.257 37 C CA 0.213 59.298 59.018 0.112 0.000 1.695 37 C CB -0.508 27.284 27.740 0.087 0.000 1.958 37 C HN 0.841 nan 8.230 nan 0.000 0.619 38 G N 0.359 109.272 108.800 0.188 0.000 2.176 38 G HA2 -0.272 3.688 3.960 0.000 0.000 0.253 38 G HA3 -0.272 3.688 3.960 0.000 0.000 0.253 38 G C -0.143 174.889 174.900 0.220 0.000 0.979 38 G CA 0.205 45.410 45.100 0.176 0.000 0.641 38 G HN 0.746 nan 8.290 nan 0.000 0.530 39 F N 1.753 121.775 119.950 0.120 0.000 2.612 39 F HA 0.382 4.909 4.527 0.000 0.000 0.389 39 F C 1.586 177.500 175.800 0.190 0.000 1.055 39 F CA 1.566 59.645 58.000 0.133 0.000 1.232 39 F CB 0.485 39.561 39.000 0.128 0.000 1.044 39 F HN 1.194 nan 8.300 nan 0.000 0.560 40 G N 4.443 112.965 108.800 -0.464 0.000 2.234 40 G HA2 -0.331 3.629 3.960 0.000 0.000 0.235 40 G HA3 -0.331 3.629 3.960 0.000 0.000 0.235 40 G C 1.109 175.928 174.900 -0.136 0.000 0.997 40 G CA 0.451 45.333 45.100 -0.363 0.000 0.623 40 G HN 0.756 nan 8.290 nan 0.000 0.514 41 K N -0.158 120.214 120.400 -0.046 0.000 2.380 41 K HA 0.432 4.752 4.320 0.000 0.000 0.200 41 K C 0.711 177.318 176.600 0.012 0.000 1.201 41 K CA 1.016 57.299 56.287 -0.006 0.000 0.916 41 K CB 0.511 33.030 32.500 0.032 0.000 1.187 41 K HN 0.409 nan 8.250 nan 0.000 0.498 42 S N -0.743 114.981 115.700 0.039 0.000 2.521 42 S HA 0.561 5.031 4.470 0.000 0.000 0.295 42 S C 0.263 174.902 174.600 0.065 0.000 1.098 42 S CA -0.302 57.925 58.200 0.044 0.000 0.999 42 S CB 1.833 65.061 63.200 0.045 0.000 1.034 42 S HN 0.300 nan 8.310 nan 0.000 0.483 43 A N 4.584 127.433 122.820 0.049 0.000 1.929 43 A HA 0.177 4.497 4.320 0.000 0.000 0.216 43 A C 0.889 178.506 177.584 0.054 0.000 1.176 43 A CA 0.958 53.032 52.037 0.062 0.000 0.628 43 A CB -0.364 18.660 19.000 0.040 0.000 0.816 43 A HN 0.772 nan 8.150 nan 0.000 0.444 44 K N 0.611 121.027 120.400 0.028 0.000 2.237 44 K HA 0.256 4.576 4.320 0.000 0.000 0.270 44 K C -0.215 176.389 176.600 0.006 0.000 1.015 44 K CA -0.583 55.707 56.287 0.005 0.000 0.949 44 K CB 0.483 32.971 32.500 -0.019 0.000 0.976 44 K HN 0.150 nan 8.250 nan 0.000 0.472 45 R N 2.480 122.972 120.500 -0.013 0.000 2.442 45 R HA 0.033 4.373 4.340 0.000 0.000 0.291 45 R C 0.226 176.484 176.300 -0.070 0.000 1.069 45 R CA -0.051 56.038 56.100 -0.018 0.000 1.022 45 R CB 0.431 30.712 30.300 -0.031 0.000 0.976 45 R HN 0.597 nan 8.270 nan 0.000 0.443 46 R N 2.071 122.543 120.500 -0.047 0.000 2.502 46 R HA -0.063 4.277 4.340 0.000 0.000 0.292 46 R C -0.848 175.308 176.300 -0.239 0.000 0.998 46 R CA 0.680 56.710 56.100 -0.117 0.000 1.056 46 R CB 0.272 30.592 30.300 0.034 0.000 0.939 46 R HN 0.559 nan 8.270 nan 0.000 0.411 47 D N 2.705 122.772 120.400 -0.556 0.000 2.769 47 D HA 0.295 4.935 4.640 0.000 0.000 0.219 47 D C -1.940 173.730 176.300 -1.049 0.000 1.245 47 D CA -0.327 53.333 54.000 -0.566 0.000 0.801 47 D CB 0.777 41.377 40.800 -0.332 0.000 1.598 47 D HN 0.407 nan 8.370 nan 0.000 0.485 48 Y N 0.808 120.814 120.300 -0.490 0.000 2.524 48 Y HA 0.300 4.850 4.550 0.000 0.000 0.347 48 Y C 1.067 176.610 175.900 -0.595 0.000 1.005 48 Y CA -0.825 56.855 58.100 -0.700 0.000 1.025 48 Y CB 2.032 39.549 38.460 -1.571 0.000 1.275 48 Y HN 0.235 nan 8.280 nan 0.000 0.460 49 E N 1.692 121.759 120.200 -0.221 0.000 2.274 49 E HA -0.120 4.230 4.350 0.000 0.000 0.194 49 E C 1.456 178.060 176.600 0.007 0.000 0.996 49 E CA 0.858 57.210 56.400 -0.079 0.000 0.840 49 E CB -0.049 29.662 29.700 0.019 0.000 0.772 49 E HN 0.842 nan 8.360 nan 0.000 0.491 50 W N 0.576 121.944 121.300 0.113 0.000 3.077 50 W HA 0.092 4.752 4.660 0.000 0.000 0.245 50 W C 0.773 177.329 176.519 0.063 0.000 1.316 50 W CA -0.129 57.257 57.345 0.068 0.000 1.537 50 W CB -0.511 28.972 29.460 0.039 0.000 1.131 50 W HN 0.044 nan 8.180 nan 0.000 0.695 51 Q N 1.684 121.472 119.800 -0.021 0.000 2.515 51 Q HA -0.034 4.306 4.340 0.000 0.000 0.212 51 Q C 0.852 176.891 176.000 0.066 0.000 0.970 51 Q CA 0.952 56.764 55.803 0.014 0.000 0.941 51 Q CB 0.163 28.802 28.738 -0.165 0.000 0.998 51 Q HN 0.242 nan 8.270 nan 0.000 0.518 52 S N -1.429 114.315 115.700 0.073 0.000 2.638 52 S HA 0.422 4.892 4.470 0.000 0.000 0.274 52 S C -0.910 173.737 174.600 0.077 0.000 1.157 52 S CA -1.237 56.999 58.200 0.060 0.000 0.826 52 S CB 1.636 64.850 63.200 0.023 0.000 1.139 52 S HN -0.190 nan 8.310 nan 0.000 0.474 53 K N 0.876 121.312 120.400 0.059 0.000 2.485 53 K HA 0.295 4.615 4.320 0.000 0.000 0.277 53 K C 1.639 178.270 176.600 0.052 0.000 0.990 53 K CA 0.533 56.853 56.287 0.056 0.000 0.994 53 K CB 0.416 32.940 32.500 0.040 0.000 0.906 53 K HN 0.823 nan 8.250 nan 0.000 0.488 54 A N 3.017 125.870 122.820 0.056 0.000 1.917 54 A HA -0.149 4.171 4.320 0.000 0.000 0.219 54 A C 1.737 179.342 177.584 0.035 0.000 1.182 54 A CA 2.216 54.283 52.037 0.051 0.000 0.633 54 A CB -0.622 18.409 19.000 0.051 0.000 0.819 54 A HN 0.763 nan 8.150 nan 0.000 0.448 55 G N -1.149 107.669 108.800 0.028 0.000 3.327 55 G HA2 0.386 4.346 3.960 0.000 0.000 0.240 55 G HA3 0.386 4.346 3.960 0.000 0.000 0.240 55 G C 0.190 175.100 174.900 0.017 0.000 1.222 55 G CA 0.548 45.660 45.100 0.021 0.000 0.871 55 G HN 0.631 nan 8.290 nan 0.000 0.525 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