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 2h4o_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASKKVHQINV KGFFDXDVXE VTEQTKEAEY TYDFKEILSE FNGKNVSITV DATA SEQUENCE KEENELPVKG VE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.004 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.001 19.000 0.001 0.000 0.831 3 S N 1.761 117.463 115.700 0.004 0.000 2.549 3 S HA 0.483 4.984 4.470 0.050 0.000 0.283 3 S C -0.085 174.519 174.600 0.008 0.000 1.320 3 S CA 0.707 58.910 58.200 0.005 0.000 1.058 3 S CB 0.407 63.609 63.200 0.004 0.000 0.882 3 S HN 0.742 nan 8.310 nan 0.000 0.498 4 K N 0.803 121.209 120.400 0.010 0.000 2.615 4 K HA 0.466 4.816 4.320 0.050 0.000 0.291 4 K C -1.712 174.900 176.600 0.019 0.000 1.017 4 K CA -1.164 55.132 56.287 0.014 0.000 0.882 4 K CB 1.314 33.824 32.500 0.015 0.000 1.522 4 K HN 0.378 nan 8.250 nan 0.000 0.412 5 K N 1.872 122.288 120.400 0.026 0.000 2.265 5 K HA 0.377 4.728 4.320 0.050 0.000 0.267 5 K C -1.397 175.237 176.600 0.056 0.000 0.994 5 K CA -0.757 55.551 56.287 0.035 0.000 0.860 5 K CB 1.875 34.392 32.500 0.029 0.000 1.099 5 K HN 0.508 nan 8.250 nan 0.000 0.448 6 V N 4.486 124.440 119.914 0.067 0.000 2.581 6 V HA 0.449 4.599 4.120 0.050 0.000 0.303 6 V C -1.705 174.485 176.094 0.159 0.000 1.041 6 V CA -0.427 61.926 62.300 0.089 0.000 0.907 6 V CB 1.475 33.328 31.823 0.051 0.000 0.994 6 V HN 0.965 nan 8.190 nan 0.000 0.442 7 H N 4.694 123.811 119.070 0.079 0.000 2.823 7 H HA 0.609 5.194 4.556 0.049 0.000 0.332 7 H C -0.855 174.581 175.328 0.181 0.000 0.980 7 H CA -0.210 55.907 56.048 0.116 0.000 1.286 7 H CB 1.487 31.324 29.762 0.125 0.000 1.541 7 H HN 0.830 nan 8.280 nan 0.000 0.521 8 Q N 5.463 125.154 119.800 -0.181 0.000 2.359 8 Q HA 0.472 4.842 4.340 0.050 0.000 0.274 8 Q C -1.670 174.235 176.000 -0.159 0.000 1.074 8 Q CA -1.021 54.670 55.803 -0.186 0.000 0.810 8 Q CB 1.757 30.440 28.738 -0.093 0.000 1.342 8 Q HN 0.584 nan 8.270 nan 0.000 0.427 9 I N 3.133 123.639 120.570 -0.108 0.000 2.433 9 I HA 0.403 4.603 4.170 0.050 0.000 0.292 9 I C -1.010 175.068 176.117 -0.065 0.000 1.001 9 I CA -0.727 60.553 61.300 -0.032 0.000 1.119 9 I CB 1.572 39.640 38.000 0.114 0.000 1.289 9 I HN 0.668 nan 8.210 nan 0.000 0.438 10 N N 4.923 123.578 118.700 -0.074 0.000 2.342 10 N HA 0.683 5.454 4.740 0.050 0.000 0.293 10 N C -1.133 174.303 175.510 -0.124 0.000 1.026 10 N CA -0.394 52.601 53.050 -0.090 0.000 0.857 10 N CB 2.439 40.876 38.487 -0.084 0.000 1.256 10 N HN 0.192 nan 8.380 nan 0.000 0.484 11 V N 0.806 120.645 119.914 -0.125 0.000 2.567 11 V HA 0.461 4.611 4.120 0.050 0.000 0.298 11 V C -0.487 175.525 176.094 -0.135 0.000 1.047 11 V CA -0.868 61.330 62.300 -0.170 0.000 0.880 11 V CB 1.684 33.431 31.823 -0.127 0.000 1.009 11 V HN 0.576 nan 8.190 nan 0.000 0.429 12 K N 2.966 123.314 120.400 -0.085 0.000 2.413 12 K HA 0.843 5.193 4.320 0.050 0.000 0.257 12 K C -0.075 176.559 176.600 0.057 0.000 0.946 12 K CA 0.094 56.363 56.287 -0.030 0.000 0.823 12 K CB 1.972 34.463 32.500 -0.016 0.000 1.109 12 K HN 1.106 nan 8.250 nan 0.000 0.427 13 G N 2.511 111.348 108.800 0.061 0.000 2.321 13 G HA2 0.121 4.111 3.960 0.050 0.000 0.296 13 G HA3 0.121 4.111 3.960 0.050 0.000 0.296 13 G C -2.090 172.913 174.900 0.172 0.000 1.287 13 G CA -1.031 44.162 45.100 0.154 0.000 0.846 13 G HN 0.445 nan 8.290 nan 0.000 0.508 14 F N 1.354 121.358 119.950 0.090 0.000 2.471 14 F HA 0.644 5.204 4.527 0.054 0.000 0.365 14 F C -0.181 175.707 175.800 0.147 0.000 1.095 14 F CA -1.025 57.030 58.000 0.091 0.000 1.174 14 F CB 0.543 39.578 39.000 0.059 0.000 1.105 14 F HN 0.311 nan 8.300 nan 0.000 0.535 15 F N 7.444 127.055 119.950 -0.564 0.000 2.411 15 F HA 0.310 4.853 4.527 0.027 0.000 0.355 15 F C -0.191 175.361 175.800 -0.415 0.000 1.117 15 F CA -0.567 57.189 58.000 -0.406 0.000 1.139 15 F CB 0.154 38.933 39.000 -0.368 0.000 1.120 15 F HN 0.548 nan 8.300 nan 0.000 0.493 22 V N 1.289 121.386 119.914 0.305 0.000 2.495 22 V HA 0.642 4.792 4.120 0.050 0.000 0.298 22 V C -0.314 175.963 176.094 0.306 0.000 1.031 22 V CA -0.477 61.988 62.300 0.274 0.000 0.871 22 V CB 1.769 33.677 31.823 0.143 0.000 0.988 22 V HN 0.723 nan 8.190 nan 0.000 0.432 23 T N 4.043 118.765 114.554 0.279 0.000 2.890 23 T HA 0.473 4.853 4.350 0.050 0.000 0.295 23 T C -0.647 174.198 174.700 0.242 0.000 0.993 23 T CA -0.613 61.624 62.100 0.229 0.000 0.979 23 T CB 0.921 69.880 68.868 0.152 0.000 0.967 23 T HN 0.941 nan 8.240 nan 0.000 0.441 24 E N 3.465 123.822 120.200 0.263 0.000 2.204 24 E HA 0.492 4.873 4.350 0.050 0.000 0.276 24 E C -0.513 176.200 176.600 0.189 0.000 0.974 24 E CA -1.083 55.459 56.400 0.236 0.000 0.815 24 E CB 1.374 31.234 29.700 0.267 0.000 1.119 24 E HN 0.370 nan 8.360 nan 0.000 0.393 25 Q N 2.588 122.467 119.800 0.132 0.000 2.503 25 Q HA 0.194 4.564 4.340 0.050 0.000 0.227 25 Q C -0.998 175.064 176.000 0.103 0.000 1.109 25 Q CA -0.114 55.737 55.803 0.081 0.000 0.922 25 Q CB 0.730 29.491 28.738 0.037 0.000 1.249 25 Q HN 0.630 nan 8.270 nan 0.000 0.530 26 T N 1.835 116.479 114.554 0.150 0.000 2.732 26 T HA 0.082 4.462 4.350 0.050 0.000 0.287 26 T C 0.797 175.552 174.700 0.092 0.000 0.993 26 T CA -0.543 61.654 62.100 0.161 0.000 0.966 26 T CB 0.631 69.673 68.868 0.289 0.000 1.047 26 T HN 0.588 nan 8.240 nan 0.000 0.527 27 K N 0.114 120.564 120.400 0.084 0.000 2.555 27 K HA -0.032 4.318 4.320 0.050 0.000 0.193 27 K C 1.105 177.732 176.600 0.044 0.000 1.032 27 K CA 0.813 57.131 56.287 0.052 0.000 1.004 27 K CB 0.130 32.658 32.500 0.047 0.000 0.804 27 K HN 0.630 nan 8.250 nan 0.000 0.496 28 E N -1.033 119.202 120.200 0.058 0.000 3.312 28 E HA 0.218 4.599 4.350 0.050 0.000 0.178 28 E C 0.213 176.795 176.600 -0.030 0.000 1.204 28 E CA -0.258 56.163 56.400 0.034 0.000 1.335 28 E CB 0.095 29.843 29.700 0.080 0.000 1.680 28 E HN 0.111 nan 8.360 nan 0.000 0.503 29 A N 1.075 123.844 122.820 -0.085 0.000 2.468 29 A HA 0.507 4.857 4.320 0.050 0.000 0.277 29 A C -0.886 176.496 177.584 -0.336 0.000 1.203 29 A CA -0.416 51.434 52.037 -0.311 0.000 0.932 29 A CB 1.211 19.825 19.000 -0.645 0.000 1.438 29 A HN 0.174 nan 8.150 nan 0.000 0.468 30 E N 0.280 120.212 120.200 -0.448 0.000 2.437 30 E HA 0.407 4.788 4.350 0.050 0.000 0.238 30 E C -1.762 174.617 176.600 -0.368 0.000 0.969 30 E CA -0.221 56.015 56.400 -0.274 0.000 0.759 30 E CB 0.484 30.090 29.700 -0.156 0.000 1.283 30 E HN 0.520 nan 8.360 nan 0.000 0.416 31 Y N 1.139 121.384 120.300 -0.092 0.000 2.346 31 Y HA 0.247 4.826 4.550 0.048 0.000 0.330 31 Y C 0.712 176.398 175.900 -0.356 0.000 1.178 31 Y CA -0.009 57.940 58.100 -0.252 0.000 1.331 31 Y CB 1.494 39.769 38.460 -0.308 0.000 1.253 31 Y HN 0.161 nan 8.280 nan 0.000 0.529 32 T N 3.259 117.626 114.554 -0.311 0.000 2.881 32 T HA 0.451 4.832 4.350 0.050 0.000 0.291 32 T C -1.411 173.108 174.700 -0.301 0.000 0.990 32 T CA -0.791 61.179 62.100 -0.217 0.000 0.976 32 T CB 0.131 68.961 68.868 -0.063 0.000 0.970 32 T HN 0.285 nan 8.240 nan 0.000 0.438 33 Y N 1.919 122.312 120.300 0.155 0.000 2.446 33 Y HA 0.433 5.010 4.550 0.045 0.000 0.338 33 Y C 0.430 176.436 175.900 0.177 0.000 1.055 33 Y CA -1.559 56.634 58.100 0.154 0.000 1.101 33 Y CB 1.136 39.687 38.460 0.152 0.000 1.221 33 Y HN 0.562 nan 8.280 nan 0.000 0.460 34 D N 2.250 122.836 120.400 0.310 0.000 2.373 34 D HA 0.029 4.699 4.640 0.050 0.000 0.227 34 D C 0.416 176.915 176.300 0.332 0.000 1.091 34 D CA -0.423 53.742 54.000 0.274 0.000 0.840 34 D CB 0.934 41.842 40.800 0.179 0.000 1.060 34 D HN 0.486 nan 8.370 nan 0.000 0.502 35 F N 2.898 122.961 119.950 0.188 0.000 2.250 35 F HA -0.131 4.419 4.527 0.038 0.000 0.301 35 F C 2.120 178.001 175.800 0.136 0.000 1.077 35 F CA 1.109 59.207 58.000 0.164 0.000 1.348 35 F CB -0.073 39.057 39.000 0.216 0.000 1.040 35 F HN 0.372 nan 8.300 nan 0.000 0.509 36 K N -0.021 120.470 120.400 0.152 0.000 1.985 36 K HA -0.247 4.103 4.320 0.050 0.000 0.210 36 K C 2.134 178.734 176.600 -0.000 0.000 1.047 36 K CA 1.841 58.149 56.287 0.035 0.000 0.932 36 K CB -0.268 32.280 32.500 0.080 0.000 0.716 36 K HN 0.051 nan 8.250 nan 0.000 0.439 37 E N 0.924 121.154 120.200 0.050 0.000 2.058 37 E HA -0.153 4.227 4.350 0.050 0.000 0.194 37 E C 1.856 178.467 176.600 0.017 0.000 0.997 37 E CA 1.374 57.796 56.400 0.036 0.000 0.801 37 E CB -0.181 29.558 29.700 0.065 0.000 0.746 37 E HN 0.341 nan 8.360 nan 0.000 0.450 38 I N -0.208 120.390 120.570 0.047 0.000 2.127 38 I HA -0.299 3.901 4.170 0.050 0.000 0.241 38 I C 2.158 178.290 176.117 0.026 0.000 1.075 38 I CA 0.767 62.101 61.300 0.056 0.000 1.334 38 I CB -0.316 37.766 38.000 0.137 0.000 1.040 38 I HN 0.169 nan 8.210 nan 0.000 0.405 39 L N 0.873 122.003 121.223 -0.156 0.000 2.079 39 L HA -0.233 4.137 4.340 0.050 0.000 0.210 39 L C 2.848 179.719 176.870 0.001 0.000 1.081 39 L CA 2.257 56.997 54.840 -0.168 0.000 0.752 39 L CB -0.844 40.942 42.059 -0.455 0.000 0.896 39 L HN 0.404 nan 8.230 nan 0.000 0.433 40 S N -1.725 113.956 115.700 -0.032 0.000 2.423 40 S HA -0.235 4.266 4.470 0.050 0.000 0.231 40 S C 1.876 176.451 174.600 -0.043 0.000 1.014 40 S CA 1.075 59.263 58.200 -0.020 0.000 0.965 40 S CB -0.600 62.586 63.200 -0.024 0.000 0.785 40 S HN 0.589 nan 8.310 nan 0.000 0.495 41 E N 0.047 120.181 120.200 -0.111 0.000 2.333 41 E HA -0.069 4.312 4.350 0.050 0.000 0.198 41 E C 0.510 176.871 176.600 -0.397 0.000 1.007 41 E CA 0.882 57.111 56.400 -0.285 0.000 0.845 41 E CB -0.119 29.335 29.700 -0.411 0.000 0.766 41 E HN 0.786 nan 8.360 nan 0.000 0.507 42 F N -0.365 119.580 119.950 -0.008 0.000 2.706 42 F HA 0.182 4.733 4.527 0.041 0.000 0.308 42 F C 0.589 176.378 175.800 -0.019 0.000 1.095 42 F CA -0.764 57.233 58.000 -0.006 0.000 1.244 42 F CB 0.195 39.176 39.000 -0.030 0.000 1.063 42 F HN -0.163 nan 8.300 nan 0.000 0.582 43 N N 1.109 119.874 118.700 0.109 0.000 2.411 43 N HA 0.297 5.067 4.740 0.050 0.000 0.265 43 N C 0.846 176.384 175.510 0.046 0.000 1.266 43 N CA 1.484 54.570 53.050 0.059 0.000 0.889 43 N CB 0.408 38.909 38.487 0.023 0.000 1.069 43 N HN 0.450 nan 8.380 nan 0.000 0.476 44 G N 2.272 111.099 108.800 0.045 0.000 2.154 44 G HA2 -0.179 3.811 3.960 0.050 0.000 0.186 44 G HA3 -0.179 3.811 3.960 0.050 0.000 0.186 44 G C -0.748 174.178 174.900 0.043 0.000 1.000 44 G CA -0.005 45.116 45.100 0.034 0.000 0.664 44 G HN 0.691 nan 8.290 nan 0.000 0.513 45 K N 0.257 120.696 120.400 0.064 0.000 2.469 45 K HA 0.464 4.814 4.320 0.050 0.000 0.254 45 K C -0.698 175.935 176.600 0.055 0.000 0.939 45 K CA -1.274 55.056 56.287 0.072 0.000 0.812 45 K CB 1.309 33.883 32.500 0.123 0.000 1.301 45 K HN -0.008 nan 8.250 nan 0.000 0.433 46 N N 1.798 120.521 118.700 0.038 0.000 2.301 46 N HA 0.001 4.771 4.740 0.050 0.000 0.267 46 N C 0.029 175.549 175.510 0.017 0.000 1.304 46 N CA 0.295 53.358 53.050 0.021 0.000 0.851 46 N CB 0.333 38.830 38.487 0.017 0.000 1.070 46 N HN 0.527 nan 8.380 nan 0.000 0.483 47 V N -0.790 119.110 119.914 -0.023 0.000 3.141 47 V HA 0.746 4.896 4.120 0.050 0.000 0.312 47 V C -0.239 175.797 176.094 -0.096 0.000 1.157 47 V CA -0.946 61.304 62.300 -0.083 0.000 1.041 47 V CB 2.245 33.971 31.823 -0.161 0.000 1.071 47 V HN 0.456 nan 8.190 nan 0.000 0.441 48 S N 2.181 117.798 115.700 -0.139 0.000 2.552 48 S HA 0.761 5.261 4.470 0.050 0.000 0.314 48 S C -0.569 173.934 174.600 -0.162 0.000 1.099 48 S CA -0.398 57.729 58.200 -0.122 0.000 1.070 48 S CB 0.968 64.113 63.200 -0.093 0.000 0.998 48 S HN 0.694 nan 8.310 nan 0.000 0.474 49 I N 2.403 122.895 120.570 -0.129 0.000 2.378 49 I HA 0.415 4.616 4.170 0.050 0.000 0.291 49 I C -0.201 175.860 176.117 -0.093 0.000 0.992 49 I CA -0.345 60.879 61.300 -0.127 0.000 1.154 49 I CB 1.978 39.915 38.000 -0.104 0.000 1.315 49 I HN 0.416 nan 8.210 nan 0.000 0.448 50 T N 5.670 120.167 114.554 -0.096 0.000 2.812 50 T HA 0.513 4.893 4.350 0.050 0.000 0.282 50 T C -0.582 174.060 174.700 -0.097 0.000 0.990 50 T CA -0.365 61.684 62.100 -0.085 0.000 0.960 50 T CB 1.767 70.587 68.868 -0.080 0.000 0.948 50 T HN 0.219 nan 8.240 nan 0.000 0.438 51 V N 5.031 124.887 119.914 -0.096 0.000 2.443 51 V HA 0.569 4.720 4.120 0.050 0.000 0.293 51 V C -0.058 175.974 176.094 -0.103 0.000 1.021 51 V CA -0.849 61.373 62.300 -0.131 0.000 0.848 51 V CB 1.661 33.395 31.823 -0.149 0.000 0.998 51 V HN 0.662 nan 8.190 nan 0.000 0.424 52 K N 3.860 124.197 120.400 -0.105 0.000 2.318 52 K HA 0.641 4.991 4.320 0.050 0.000 0.249 52 K C -1.139 175.417 176.600 -0.073 0.000 0.942 52 K CA -0.559 55.684 56.287 -0.074 0.000 0.808 52 K CB 2.544 35.007 32.500 -0.062 0.000 1.189 52 K HN 0.825 nan 8.250 nan 0.000 0.428 53 E N 3.668 123.838 120.200 -0.050 0.000 2.281 53 E HA 0.126 4.507 4.350 0.050 0.000 0.266 53 E C -1.608 174.980 176.600 -0.020 0.000 0.893 53 E CA -0.464 55.913 56.400 -0.037 0.000 0.798 53 E CB 1.262 30.942 29.700 -0.034 0.000 1.245 53 E HN 0.676 nan 8.360 nan 0.000 0.410 54 E N 4.150 124.344 120.200 -0.011 0.000 2.187 54 E HA 0.488 4.868 4.350 0.050 0.000 0.268 54 E C -0.614 175.990 176.600 0.007 0.000 0.896 54 E CA -0.933 55.465 56.400 -0.004 0.000 0.766 54 E CB 1.610 31.307 29.700 -0.006 0.000 1.142 54 E HN 0.314 nan 8.360 nan 0.000 0.408 55 N N 1.903 120.608 118.700 0.008 0.000 3.002 55 N HA 0.290 5.060 4.740 0.050 0.000 0.331 55 N C -0.445 175.072 175.510 0.012 0.000 1.384 55 N CA -0.817 52.242 53.050 0.014 0.000 0.780 55 N CB 0.850 39.346 38.487 0.016 0.000 1.492 55 N HN 0.515 nan 8.380 nan 0.000 0.608 56 E N 0.622 120.830 120.200 0.013 0.000 2.280 56 E HA 0.360 4.740 4.350 0.050 0.000 0.264 56 E C -0.286 176.319 176.600 0.009 0.000 1.064 56 E CA -0.510 55.897 56.400 0.011 0.000 0.900 56 E CB 1.331 31.039 29.700 0.012 0.000 1.123 56 E HN 0.313 nan 8.360 nan 0.000 0.418 57 L N 3.354 124.581 121.223 0.007 0.000 2.305 57 L HA 0.231 4.601 4.340 0.050 0.000 0.281 57 L C -1.735 175.138 176.870 0.006 0.000 1.085 57 L CA -1.816 53.027 54.840 0.005 0.000 0.813 57 L CB 0.720 42.781 42.059 0.004 0.000 1.157 57 L HN 0.187 nan 8.230 nan 0.000 0.436 58 P HA 0.052 nan 4.420 nan 0.000 0.261 58 P C -0.248 177.055 177.300 0.004 0.000 1.203 58 P CA -0.150 62.953 63.100 0.005 0.000 0.767 58 P CB 0.649 32.352 31.700 0.005 0.000 0.785 59 V N 1.830 121.747 119.914 0.004 0.000 3.596 59 V HA 0.366 4.517 4.120 0.050 0.000 0.288 59 V C 1.281 177.377 176.094 0.003 0.000 1.021 59 V CA 0.174 62.477 62.300 0.004 0.000 1.020 59 V CB 0.554 32.379 31.823 0.004 0.000 1.243 59 V HN 0.716 nan 8.190 nan 0.000 0.433 60 K N -0.917 119.485 120.400 0.003 0.000 2.585 60 K HA 0.463 4.813 4.320 0.050 0.000 0.210 60 K C 0.298 176.899 176.600 0.002 0.000 1.294 60 K CA 0.379 56.668 56.287 0.002 0.000 1.025 60 K CB 0.998 33.499 32.500 0.002 0.000 1.076 60 K HN 1.252 nan 8.250 nan 0.000 0.613 61 G N 1.788 110.590 108.800 0.002 0.000 3.148 61 G HA2 0.352 4.342 3.960 0.050 0.000 0.300 61 G HA3 0.352 4.342 3.960 0.050 0.000 0.300 61 G C -1.081 173.820 174.900 0.002 0.000 2.403 61 G CA -0.423 44.678 45.100 0.002 0.000 0.763 61 G HN 0.010 nan 8.290 nan 0.000 0.371 62 V N 1.415 121.330 119.914 0.002 0.000 2.732 62 V HA 0.693 4.843 4.120 0.050 0.000 0.297 62 V C 0.392 176.488 176.094 0.002 0.000 1.060 62 V CA -0.023 62.278 62.300 0.002 0.000 1.038 62 V CB 1.432 33.257 31.823 0.003 0.000 1.003 62 V HN 0.762 nan 8.190 nan 0.000 0.481 63 E N 0.000 120.201 120.200 0.002 0.000 0.000 63 E HA 0.000 4.380 4.350 0.050 0.000 0.000 63 E CA 0.000 56.401 56.400 0.002 0.000 0.000 63 E CB 0.000 29.701 29.700 0.002 0.000 0.000 63 E HN 0.000 nan 8.360 nan 0.000 0.000