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_C 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 1.729 117.432 115.700 0.004 0.000 2.549 3 S HA 0.483 4.953 4.470 -0.000 0.000 0.286 3 S C -0.078 174.527 174.600 0.008 0.000 1.314 3 S CA 0.730 58.934 58.200 0.005 0.000 1.062 3 S CB 0.413 63.615 63.200 0.004 0.000 0.865 3 S HN 0.744 nan 8.310 nan 0.000 0.498 4 K N 0.764 121.170 120.400 0.010 0.000 2.615 4 K HA 0.464 4.784 4.320 -0.000 0.000 0.291 4 K C -1.725 174.886 176.600 0.019 0.000 1.017 4 K CA -1.169 55.127 56.287 0.014 0.000 0.882 4 K CB 1.297 33.806 32.500 0.015 0.000 1.522 4 K HN 0.387 nan 8.250 nan 0.000 0.412 5 K N 1.844 122.260 120.400 0.026 0.000 2.307 5 K HA 0.396 4.716 4.320 -0.000 0.000 0.263 5 K C -1.482 175.152 176.600 0.056 0.000 0.973 5 K CA -0.759 55.549 56.287 0.035 0.000 0.846 5 K CB 1.937 34.454 32.500 0.028 0.000 1.100 5 K HN 0.506 nan 8.250 nan 0.000 0.438 6 V N 4.560 124.514 119.914 0.066 0.000 2.581 6 V HA 0.450 4.570 4.120 -0.000 0.000 0.303 6 V C -1.745 174.442 176.094 0.154 0.000 1.041 6 V CA -0.431 61.921 62.300 0.086 0.000 0.907 6 V CB 1.456 33.309 31.823 0.049 0.000 0.994 6 V HN 0.971 nan 8.190 nan 0.000 0.442 7 H N 4.784 123.899 119.070 0.074 0.000 2.823 7 H HA 0.626 5.182 4.556 -0.000 0.000 0.332 7 H C -0.845 174.583 175.328 0.167 0.000 0.980 7 H CA -0.193 55.919 56.048 0.106 0.000 1.286 7 H CB 1.526 31.355 29.762 0.112 0.000 1.541 7 H HN 0.830 nan 8.280 nan 0.000 0.521 8 Q N 5.151 124.812 119.800 -0.232 0.000 2.389 8 Q HA 0.487 4.826 4.340 -0.000 0.000 0.277 8 Q C -1.678 174.201 176.000 -0.200 0.000 1.082 8 Q CA -1.059 54.608 55.803 -0.226 0.000 0.810 8 Q CB 1.861 30.535 28.738 -0.107 0.000 1.374 8 Q HN 0.597 nan 8.270 nan 0.000 0.422 9 I N 3.052 123.541 120.570 -0.136 0.000 2.465 9 I HA 0.394 4.564 4.170 -0.000 0.000 0.291 9 I C -1.097 174.975 176.117 -0.076 0.000 1.014 9 I CA -0.721 60.548 61.300 -0.052 0.000 1.093 9 I CB 1.577 39.631 38.000 0.090 0.000 1.267 9 I HN 0.655 nan 8.210 nan 0.000 0.431 10 N N 4.981 123.630 118.700 -0.085 0.000 2.342 10 N HA 0.692 5.431 4.740 -0.000 0.000 0.293 10 N C -1.094 174.338 175.510 -0.130 0.000 1.026 10 N CA -0.392 52.600 53.050 -0.097 0.000 0.857 10 N CB 2.448 40.881 38.487 -0.089 0.000 1.256 10 N HN 0.197 nan 8.380 nan 0.000 0.484 11 V N 0.838 120.675 119.914 -0.128 0.000 2.612 11 V HA 0.465 4.585 4.120 -0.000 0.000 0.301 11 V C -0.479 175.538 176.094 -0.129 0.000 1.059 11 V CA -0.871 61.329 62.300 -0.166 0.000 0.886 11 V CB 1.690 33.436 31.823 -0.128 0.000 1.007 11 V HN 0.578 nan 8.190 nan 0.000 0.426 12 K N 2.907 123.266 120.400 -0.069 0.000 2.376 12 K HA 0.858 5.177 4.320 -0.000 0.000 0.257 12 K C -0.093 176.553 176.600 0.075 0.000 0.939 12 K CA 0.104 56.379 56.287 -0.019 0.000 0.809 12 K CB 2.073 34.568 32.500 -0.008 0.000 1.121 12 K HN 1.114 nan 8.250 nan 0.000 0.425 13 G N 2.442 111.285 108.800 0.072 0.000 2.317 13 G HA2 0.122 4.081 3.960 -0.000 0.000 0.293 13 G HA3 0.122 4.081 3.960 -0.000 0.000 0.293 13 G C -2.116 172.885 174.900 0.169 0.000 1.287 13 G CA -1.032 44.163 45.100 0.160 0.000 0.850 13 G HN 0.454 nan 8.290 nan 0.000 0.515 14 F N 1.193 121.197 119.950 0.089 0.000 2.445 14 F HA 0.674 5.200 4.527 -0.001 0.000 0.359 14 F C -0.246 175.644 175.800 0.150 0.000 1.101 14 F CA -1.069 56.986 58.000 0.091 0.000 1.177 14 F CB 0.663 39.697 39.000 0.057 0.000 1.110 14 F HN 0.318 nan 8.300 nan 0.000 0.522 15 F N 7.336 126.932 119.950 -0.590 0.000 2.411 15 F HA 0.333 4.860 4.527 -0.000 0.000 0.350 15 F C -0.232 175.315 175.800 -0.423 0.000 1.114 15 F CA -0.621 57.130 58.000 -0.415 0.000 1.135 15 F CB 0.276 39.053 39.000 -0.371 0.000 1.120 15 F HN 0.573 nan 8.300 nan 0.000 0.495 22 V N 1.296 121.389 119.914 0.299 0.000 2.459 22 V HA 0.636 4.756 4.120 -0.000 0.000 0.295 22 V C -0.293 175.970 176.094 0.282 0.000 1.029 22 V CA -0.464 61.999 62.300 0.272 0.000 0.874 22 V CB 1.750 33.668 31.823 0.158 0.000 0.985 22 V HN 0.721 nan 8.190 nan 0.000 0.438 23 T N 4.037 118.746 114.554 0.258 0.000 2.890 23 T HA 0.477 4.827 4.350 -0.000 0.000 0.295 23 T C -0.662 174.171 174.700 0.220 0.000 0.993 23 T CA -0.616 61.603 62.100 0.199 0.000 0.979 23 T CB 0.944 69.893 68.868 0.135 0.000 0.967 23 T HN 0.941 nan 8.240 nan 0.000 0.441 24 E N 3.478 123.817 120.200 0.232 0.000 2.204 24 E HA 0.500 4.850 4.350 -0.000 0.000 0.276 24 E C -0.524 176.179 176.600 0.171 0.000 0.974 24 E CA -1.082 55.452 56.400 0.223 0.000 0.815 24 E CB 1.388 31.250 29.700 0.270 0.000 1.119 24 E HN 0.364 nan 8.360 nan 0.000 0.393 25 Q N 3.009 122.881 119.800 0.121 0.000 2.456 25 Q HA 0.150 4.490 4.340 -0.000 0.000 0.234 25 Q C -0.578 175.475 176.000 0.089 0.000 1.061 25 Q CA -0.238 55.604 55.803 0.065 0.000 0.896 25 Q CB 0.480 29.235 28.738 0.028 0.000 1.233 25 Q HN 0.730 nan 8.270 nan 0.000 0.506 26 T N -0.025 114.604 114.554 0.125 0.000 2.885 26 T HA 0.123 4.472 4.350 -0.000 0.000 0.356 26 T C 0.879 175.626 174.700 0.080 0.000 1.137 26 T CA -0.353 61.837 62.100 0.151 0.000 1.014 26 T CB 0.361 69.412 68.868 0.304 0.000 1.410 26 T HN 0.524 nan 8.240 nan 0.000 0.532 27 K N 0.476 120.925 120.400 0.083 0.000 2.352 27 K HA -0.006 4.314 4.320 -0.000 0.000 0.194 27 K C 1.914 178.535 176.600 0.035 0.000 1.038 27 K CA 0.463 56.779 56.287 0.049 0.000 1.023 27 K CB 0.142 32.671 32.500 0.049 0.000 0.840 27 K HN 0.790 nan 8.250 nan 0.000 0.519 28 E N -0.072 120.158 120.200 0.049 0.000 2.121 28 E HA 0.106 4.455 4.350 -0.000 0.000 0.194 28 E C 0.873 177.446 176.600 -0.045 0.000 0.940 28 E CA 0.176 56.589 56.400 0.022 0.000 0.884 28 E CB -0.092 29.647 29.700 0.064 0.000 0.874 28 E HN 0.081 nan 8.360 nan 0.000 0.471 29 A N 0.573 123.322 122.820 -0.118 0.000 3.521 29 A HA 0.525 4.844 4.320 -0.000 0.000 0.181 29 A C -0.639 176.753 177.584 -0.320 0.000 1.386 29 A CA -0.261 51.589 52.037 -0.311 0.000 0.873 29 A CB 1.126 19.746 19.000 -0.634 0.000 1.634 29 A HN 0.194 nan 8.150 nan 0.000 0.551 30 E N -0.186 119.725 120.200 -0.482 0.000 2.542 30 E HA 0.396 4.745 4.350 -0.000 0.000 0.298 30 E C -2.009 174.363 176.600 -0.381 0.000 0.980 30 E CA -0.189 56.037 56.400 -0.290 0.000 0.792 30 E CB 0.668 30.269 29.700 -0.164 0.000 1.463 30 E HN 0.500 nan 8.360 nan 0.000 0.389 31 Y N 1.031 121.273 120.300 -0.097 0.000 2.304 31 Y HA 0.338 4.889 4.550 0.000 0.000 0.327 31 Y C 0.710 176.379 175.900 -0.385 0.000 1.209 31 Y CA -0.054 57.889 58.100 -0.262 0.000 1.299 31 Y CB 1.673 39.950 38.460 -0.304 0.000 1.249 31 Y HN 0.167 nan 8.280 nan 0.000 0.519 32 T N 3.026 117.371 114.554 -0.349 0.000 2.881 32 T HA 0.440 4.790 4.350 -0.000 0.000 0.291 32 T C -1.473 173.017 174.700 -0.350 0.000 0.990 32 T CA -0.795 61.145 62.100 -0.268 0.000 0.976 32 T CB 0.059 68.880 68.868 -0.078 0.000 0.970 32 T HN 0.280 nan 8.240 nan 0.000 0.438 33 Y N 2.035 122.426 120.300 0.152 0.000 2.377 33 Y HA 0.404 4.954 4.550 -0.000 0.000 0.339 33 Y C 0.446 176.452 175.900 0.176 0.000 1.011 33 Y CA -1.668 56.522 58.100 0.150 0.000 1.093 33 Y CB 1.058 39.605 38.460 0.145 0.000 1.201 33 Y HN 0.563 nan 8.280 nan 0.000 0.455 34 D N 2.661 123.248 120.400 0.311 0.000 2.396 34 D HA 0.001 4.641 4.640 -0.000 0.000 0.225 34 D C 0.544 177.045 176.300 0.335 0.000 1.121 34 D CA -0.378 53.786 54.000 0.274 0.000 0.853 34 D CB 0.749 41.658 40.800 0.181 0.000 1.043 34 D HN 0.494 nan 8.370 nan 0.000 0.500 35 F N 2.876 122.942 119.950 0.194 0.000 2.236 35 F HA -0.154 4.373 4.527 -0.001 0.000 0.302 35 F C 2.079 177.965 175.800 0.143 0.000 1.073 35 F CA 1.104 59.207 58.000 0.172 0.000 1.336 35 F CB -0.082 39.061 39.000 0.237 0.000 1.040 35 F HN 0.363 nan 8.300 nan 0.000 0.507 36 K N -0.041 120.461 120.400 0.170 0.000 1.985 36 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 36 K C 2.129 178.737 176.600 0.013 0.000 1.047 36 K CA 1.795 58.112 56.287 0.049 0.000 0.932 36 K CB -0.263 32.288 32.500 0.086 0.000 0.716 36 K HN 0.045 nan 8.250 nan 0.000 0.439 37 E N 0.955 121.192 120.200 0.061 0.000 2.058 37 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 37 E C 1.854 178.473 176.600 0.030 0.000 0.997 37 E CA 1.392 57.820 56.400 0.046 0.000 0.801 37 E CB -0.188 29.555 29.700 0.072 0.000 0.746 37 E HN 0.328 nan 8.360 nan 0.000 0.450 38 I N -0.225 120.383 120.570 0.064 0.000 2.091 38 I HA -0.310 3.860 4.170 -0.000 0.000 0.239 38 I C 2.176 178.323 176.117 0.051 0.000 1.061 38 I CA 0.817 62.164 61.300 0.078 0.000 1.317 38 I CB -0.355 37.740 38.000 0.158 0.000 1.031 38 I HN 0.172 nan 8.210 nan 0.000 0.401 39 L N 0.955 122.100 121.223 -0.130 0.000 2.043 39 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 39 L C 2.890 179.772 176.870 0.021 0.000 1.075 39 L CA 2.374 57.127 54.840 -0.144 0.000 0.752 39 L CB -0.912 40.892 42.059 -0.424 0.000 0.891 39 L HN 0.431 nan 8.230 nan 0.000 0.432 40 S N -1.605 114.081 115.700 -0.023 0.000 2.419 40 S HA -0.262 4.208 4.470 -0.000 0.000 0.233 40 S C 1.902 176.475 174.600 -0.044 0.000 1.016 40 S CA 1.262 59.452 58.200 -0.017 0.000 0.974 40 S CB -0.640 62.548 63.200 -0.020 0.000 0.786 40 S HN 0.598 nan 8.310 nan 0.000 0.492 41 E N -0.070 120.063 120.200 -0.111 0.000 2.333 41 E HA -0.068 4.282 4.350 -0.000 0.000 0.198 41 E C 0.610 176.950 176.600 -0.432 0.000 1.007 41 E CA 0.923 57.147 56.400 -0.293 0.000 0.845 41 E CB -0.120 29.336 29.700 -0.406 0.000 0.766 41 E HN 0.794 nan 8.360 nan 0.000 0.507 42 F N -0.248 119.696 119.950 -0.010 0.000 2.704 42 F HA 0.166 4.693 4.527 -0.001 0.000 0.304 42 F C 0.648 176.435 175.800 -0.022 0.000 1.094 42 F CA -0.714 57.280 58.000 -0.009 0.000 1.275 42 F CB 0.180 39.161 39.000 -0.033 0.000 1.073 42 F HN -0.158 nan 8.300 nan 0.000 0.586 43 N N 1.039 119.801 118.700 0.103 0.000 2.411 43 N HA 0.294 5.034 4.740 -0.000 0.000 0.265 43 N C 0.827 176.363 175.510 0.043 0.000 1.266 43 N CA 1.457 54.541 53.050 0.057 0.000 0.889 43 N CB 0.431 38.931 38.487 0.022 0.000 1.069 43 N HN 0.437 nan 8.380 nan 0.000 0.476 44 G N 2.183 111.009 108.800 0.044 0.000 2.143 44 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.175 44 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.175 44 G C -0.636 174.288 174.900 0.041 0.000 1.004 44 G CA 0.203 45.322 45.100 0.032 0.000 0.671 44 G HN 0.796 nan 8.290 nan 0.000 0.512 45 K N -0.525 119.912 120.400 0.062 0.000 2.536 45 K HA 0.521 4.840 4.320 -0.000 0.000 0.269 45 K C -0.984 175.652 176.600 0.059 0.000 0.965 45 K CA -1.278 55.049 56.287 0.067 0.000 0.860 45 K CB 0.921 33.480 32.500 0.098 0.000 1.423 45 K HN -0.034 nan 8.250 nan 0.000 0.438 46 N N 1.404 120.130 118.700 0.044 0.000 2.468 46 N HA 0.164 4.904 4.740 -0.000 0.000 0.265 46 N C -0.109 175.413 175.510 0.019 0.000 1.199 46 N CA -0.130 52.934 53.050 0.023 0.000 0.928 46 N CB 1.076 39.573 38.487 0.016 0.000 1.059 46 N HN 0.530 nan 8.380 nan 0.000 0.467 47 V N -1.197 118.705 119.914 -0.019 0.000 3.130 47 V HA 0.664 4.783 4.120 -0.000 0.000 0.310 47 V C -0.289 175.748 176.094 -0.096 0.000 1.158 47 V CA -0.874 61.380 62.300 -0.077 0.000 1.029 47 V CB 2.239 33.969 31.823 -0.154 0.000 1.057 47 V HN 0.458 nan 8.190 nan 0.000 0.436 48 S N 1.921 117.540 115.700 -0.135 0.000 2.669 48 S HA 0.717 5.187 4.470 -0.000 0.000 0.315 48 S C -0.683 173.828 174.600 -0.148 0.000 1.106 48 S CA -0.471 57.661 58.200 -0.114 0.000 1.107 48 S CB 0.062 63.211 63.200 -0.086 0.000 0.990 48 S HN 0.639 nan 8.310 nan 0.000 0.471 49 I N 3.110 123.604 120.570 -0.127 0.000 2.460 49 I HA 0.441 4.611 4.170 -0.000 0.000 0.298 49 I C 0.104 176.164 176.117 -0.096 0.000 0.989 49 I CA -0.316 60.905 61.300 -0.131 0.000 1.173 49 I CB 2.186 40.120 38.000 -0.110 0.000 1.338 49 I HN 0.360 nan 8.210 nan 0.000 0.456 50 T N 5.078 119.574 114.554 -0.096 0.000 2.921 50 T HA 0.498 4.848 4.350 -0.000 0.000 0.297 50 T C -0.869 173.774 174.700 -0.095 0.000 1.013 50 T CA -0.393 61.657 62.100 -0.085 0.000 0.990 50 T CB 1.885 70.704 68.868 -0.082 0.000 1.023 50 T HN 0.187 nan 8.240 nan 0.000 0.447 51 V N 4.417 124.274 119.914 -0.094 0.000 2.447 51 V HA 0.519 4.638 4.120 -0.000 0.000 0.292 51 V C -0.086 175.947 176.094 -0.103 0.000 1.021 51 V CA -0.850 61.373 62.300 -0.128 0.000 0.850 51 V CB 1.599 33.336 31.823 -0.143 0.000 1.005 51 V HN 0.667 nan 8.190 nan 0.000 0.426 52 K N 3.807 124.144 120.400 -0.105 0.000 2.203 52 K HA 0.653 4.972 4.320 -0.000 0.000 0.251 52 K C -0.900 175.655 176.600 -0.074 0.000 0.944 52 K CA -0.526 55.716 56.287 -0.075 0.000 0.829 52 K CB 2.171 34.633 32.500 -0.063 0.000 1.125 52 K HN 0.813 nan 8.250 nan 0.000 0.430 53 E N 3.739 123.909 120.200 -0.051 0.000 2.281 53 E HA 0.116 4.465 4.350 -0.000 0.000 0.266 53 E C -1.651 174.936 176.600 -0.021 0.000 0.893 53 E CA -0.487 55.890 56.400 -0.038 0.000 0.798 53 E CB 1.246 30.925 29.700 -0.035 0.000 1.245 53 E HN 0.682 nan 8.360 nan 0.000 0.410 54 E N 4.154 124.347 120.200 -0.012 0.000 2.187 54 E HA 0.494 4.844 4.350 -0.000 0.000 0.268 54 E C -0.609 175.994 176.600 0.006 0.000 0.896 54 E CA -0.950 55.447 56.400 -0.005 0.000 0.766 54 E CB 1.611 31.307 29.700 -0.007 0.000 1.142 54 E HN 0.316 nan 8.360 nan 0.000 0.408 55 N N 1.902 120.606 118.700 0.007 0.000 2.815 55 N HA 0.280 5.020 4.740 -0.000 0.000 0.315 55 N C -0.429 175.088 175.510 0.011 0.000 1.320 55 N CA -0.821 52.237 53.050 0.013 0.000 0.846 55 N CB 0.904 39.400 38.487 0.015 0.000 1.344 55 N HN 0.511 nan 8.380 nan 0.000 0.593 56 E N 0.648 120.856 120.200 0.013 0.000 2.318 56 E HA 0.340 4.689 4.350 -0.000 0.000 0.265 56 E C -0.279 176.326 176.600 0.008 0.000 1.069 56 E CA -0.465 55.941 56.400 0.010 0.000 0.893 56 E CB 1.268 30.974 29.700 0.012 0.000 1.076 56 E HN 0.313 nan 8.360 nan 0.000 0.414 57 L N 3.535 124.762 121.223 0.006 0.000 2.290 57 L HA 0.230 4.569 4.340 -0.000 0.000 0.284 57 L C -1.726 175.148 176.870 0.005 0.000 1.078 57 L CA -1.824 53.019 54.840 0.005 0.000 0.815 57 L CB 0.722 42.783 42.059 0.004 0.000 1.162 57 L HN 0.192 nan 8.230 nan 0.000 0.435 58 P HA 0.045 nan 4.420 nan 0.000 0.262 58 P C -0.294 177.009 177.300 0.004 0.000 1.199 58 P CA -0.124 62.979 63.100 0.005 0.000 0.763 58 P CB 0.727 32.430 31.700 0.005 0.000 0.790 59 V N 1.622 121.539 119.914 0.004 0.000 3.403 59 V HA 0.415 4.535 4.120 -0.000 0.000 0.305 59 V C 1.215 177.311 176.094 0.003 0.000 1.060 59 V CA -0.027 62.275 62.300 0.004 0.000 1.053 59 V CB 0.810 32.636 31.823 0.004 0.000 1.198 59 V HN 0.706 nan 8.190 nan 0.000 0.447 60 K N -0.717 119.684 120.400 0.003 0.000 2.554 60 K HA 0.574 4.893 4.320 -0.000 0.000 0.211 60 K C 0.152 176.753 176.600 0.002 0.000 1.226 60 K CA 0.326 56.614 56.287 0.002 0.000 1.025 60 K CB 1.041 33.542 32.500 0.002 0.000 1.021 60 K HN 1.583 nan 8.250 nan 0.000 0.600 61 G N 1.224 110.025 108.800 0.002 0.000 1.834 61 G HA2 0.226 4.186 3.960 -0.000 0.000 0.247 61 G HA3 0.226 4.186 3.960 -0.000 0.000 0.247 61 G C -1.490 173.411 174.900 0.002 0.000 1.691 61 G CA -0.710 44.391 45.100 0.002 0.000 0.922 61 G HN -0.004 nan 8.290 nan 0.000 0.682 62 V N 2.958 122.873 119.914 0.002 0.000 2.509 62 V HA 0.706 4.826 4.120 -0.000 0.000 0.284 62 V C -0.090 176.006 176.094 0.002 0.000 1.047 62 V CA -0.431 61.870 62.300 0.002 0.000 0.952 62 V CB 1.517 33.341 31.823 0.002 0.000 0.988 62 V HN 0.750 nan 8.190 nan 0.000 0.469 63 E N 0.000 120.201 120.200 0.002 0.000 0.000 63 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 63 E CA 0.000 56.401 56.400 0.001 0.000 0.000 63 E CB 0.000 29.701 29.700 0.001 0.000 0.000 63 E HN 0.000 nan 8.360 nan 0.000 0.000