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_D 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 0.003 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 S N 1.741 117.443 115.700 0.004 0.000 2.560 3 S HA 0.463 4.933 4.470 -0.000 0.000 0.284 3 S C -0.019 174.585 174.600 0.008 0.000 1.327 3 S CA 0.810 59.014 58.200 0.006 0.000 1.055 3 S CB 0.377 63.580 63.200 0.005 0.000 0.868 3 S HN 0.758 nan 8.310 nan 0.000 0.506 4 K N 0.753 121.159 120.400 0.010 0.000 2.617 4 K HA 0.489 4.809 4.320 -0.000 0.000 0.293 4 K C -1.714 174.897 176.600 0.019 0.000 1.034 4 K CA -1.199 55.097 56.287 0.015 0.000 0.884 4 K CB 1.298 33.807 32.500 0.016 0.000 1.541 4 K HN 0.387 nan 8.250 nan 0.000 0.409 5 K N 1.787 122.203 120.400 0.027 0.000 2.394 5 K HA 0.365 4.685 4.320 -0.000 0.000 0.260 5 K C -1.552 175.082 176.600 0.057 0.000 0.967 5 K CA -0.745 55.563 56.287 0.035 0.000 0.855 5 K CB 1.981 34.498 32.500 0.029 0.000 1.101 5 K HN 0.505 nan 8.250 nan 0.000 0.433 6 V N 4.543 124.496 119.914 0.066 0.000 2.547 6 V HA 0.451 4.571 4.120 -0.000 0.000 0.299 6 V C -1.682 174.504 176.094 0.153 0.000 1.040 6 V CA -0.377 61.976 62.300 0.087 0.000 0.913 6 V CB 1.385 33.237 31.823 0.049 0.000 0.992 6 V HN 0.955 nan 8.190 nan 0.000 0.449 7 H N 4.811 123.928 119.070 0.078 0.000 2.823 7 H HA 0.614 5.170 4.556 -0.000 0.000 0.332 7 H C -0.825 174.612 175.328 0.181 0.000 0.980 7 H CA -0.193 55.924 56.048 0.115 0.000 1.286 7 H CB 1.452 31.287 29.762 0.121 0.000 1.541 7 H HN 0.827 nan 8.280 nan 0.000 0.521 8 Q N 5.041 124.719 119.800 -0.204 0.000 2.389 8 Q HA 0.498 4.838 4.340 -0.000 0.000 0.277 8 Q C -1.708 174.182 176.000 -0.183 0.000 1.082 8 Q CA -1.073 54.606 55.803 -0.206 0.000 0.810 8 Q CB 1.885 30.560 28.738 -0.104 0.000 1.374 8 Q HN 0.596 nan 8.270 nan 0.000 0.422 9 I N 3.118 123.609 120.570 -0.130 0.000 2.436 9 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 9 I C -1.181 174.892 176.117 -0.073 0.000 1.010 9 I CA -0.701 60.570 61.300 -0.047 0.000 1.098 9 I CB 1.525 39.586 38.000 0.101 0.000 1.266 9 I HN 0.653 nan 8.210 nan 0.000 0.434 10 N N 5.196 123.847 118.700 -0.080 0.000 2.372 10 N HA 0.689 5.429 4.740 -0.000 0.000 0.291 10 N C -1.034 174.399 175.510 -0.128 0.000 1.024 10 N CA -0.387 52.605 53.050 -0.095 0.000 0.873 10 N CB 2.382 40.817 38.487 -0.086 0.000 1.206 10 N HN 0.202 nan 8.380 nan 0.000 0.486 11 V N 0.846 120.681 119.914 -0.132 0.000 2.569 11 V HA 0.476 4.596 4.120 -0.000 0.000 0.301 11 V C -0.476 175.531 176.094 -0.145 0.000 1.044 11 V CA -0.879 61.315 62.300 -0.177 0.000 0.874 11 V CB 1.723 33.455 31.823 -0.151 0.000 1.002 11 V HN 0.584 nan 8.190 nan 0.000 0.424 12 K N 2.866 123.213 120.400 -0.089 0.000 2.463 12 K HA 0.831 5.151 4.320 -0.000 0.000 0.255 12 K C -0.137 176.494 176.600 0.052 0.000 0.942 12 K CA 0.052 56.318 56.287 -0.035 0.000 0.814 12 K CB 1.974 34.464 32.500 -0.018 0.000 1.122 12 K HN 1.105 nan 8.250 nan 0.000 0.425 13 G N 2.477 111.310 108.800 0.056 0.000 2.340 13 G HA2 0.161 4.120 3.960 -0.000 0.000 0.299 13 G HA3 0.161 4.120 3.960 -0.000 0.000 0.299 13 G C -2.122 172.876 174.900 0.164 0.000 1.291 13 G CA -0.989 44.201 45.100 0.150 0.000 0.841 13 G HN 0.437 nan 8.290 nan 0.000 0.500 14 F N 1.310 121.313 119.950 0.089 0.000 2.445 14 F HA 0.672 5.198 4.527 -0.000 0.000 0.359 14 F C -0.301 175.586 175.800 0.145 0.000 1.101 14 F CA -1.216 56.838 58.000 0.089 0.000 1.177 14 F CB 0.675 39.710 39.000 0.057 0.000 1.110 14 F HN 0.297 nan 8.300 nan 0.000 0.522 15 F N 7.384 126.964 119.950 -0.618 0.000 2.420 15 F HA 0.315 4.842 4.527 0.000 0.000 0.352 15 F C -0.177 175.353 175.800 -0.450 0.000 1.108 15 F CA -0.543 57.190 58.000 -0.446 0.000 1.162 15 F CB 0.180 38.952 39.000 -0.381 0.000 1.118 15 F HN 0.570 nan 8.300 nan 0.000 0.510 22 V N 1.295 121.388 119.914 0.298 0.000 2.495 22 V HA 0.641 4.760 4.120 -0.000 0.000 0.298 22 V C -0.336 175.937 176.094 0.299 0.000 1.031 22 V CA -0.458 61.998 62.300 0.261 0.000 0.871 22 V CB 1.783 33.676 31.823 0.116 0.000 0.988 22 V HN 0.717 nan 8.190 nan 0.000 0.432 23 T N 4.074 118.791 114.554 0.272 0.000 2.949 23 T HA 0.462 4.812 4.350 -0.000 0.000 0.300 23 T C -0.642 174.202 174.700 0.241 0.000 0.988 23 T CA -0.617 61.620 62.100 0.229 0.000 0.993 23 T CB 0.885 69.847 68.868 0.157 0.000 0.984 23 T HN 0.937 nan 8.240 nan 0.000 0.442 24 E N 3.461 123.819 120.200 0.262 0.000 2.204 24 E HA 0.504 4.854 4.350 -0.000 0.000 0.276 24 E C -0.497 176.213 176.600 0.183 0.000 0.974 24 E CA -1.077 55.464 56.400 0.235 0.000 0.815 24 E CB 1.315 31.176 29.700 0.267 0.000 1.119 24 E HN 0.359 nan 8.360 nan 0.000 0.393 25 Q N 2.368 122.245 119.800 0.128 0.000 2.421 25 Q HA 0.196 4.536 4.340 -0.000 0.000 0.242 25 Q C -1.201 174.853 176.000 0.091 0.000 1.024 25 Q CA -0.144 55.702 55.803 0.072 0.000 0.891 25 Q CB 0.974 29.732 28.738 0.033 0.000 1.222 25 Q HN 0.592 nan 8.270 nan 0.000 0.483 26 T N 3.299 117.920 114.554 0.113 0.000 2.909 26 T HA 0.146 4.496 4.350 -0.000 0.000 0.286 26 T C 0.672 175.413 174.700 0.069 0.000 1.002 26 T CA -0.628 61.556 62.100 0.140 0.000 1.074 26 T CB 0.988 70.037 68.868 0.302 0.000 0.984 26 T HN 0.585 nan 8.240 nan 0.000 0.495 27 K N 1.554 121.994 120.400 0.066 0.000 2.687 27 K HA -0.089 4.231 4.320 -0.000 0.000 0.197 27 K C 1.227 177.847 176.600 0.033 0.000 1.018 27 K CA 0.957 57.267 56.287 0.039 0.000 1.035 27 K CB 0.064 32.587 32.500 0.039 0.000 0.834 27 K HN 0.795 nan 8.250 nan 0.000 0.496 28 E N -2.371 117.853 120.200 0.039 0.000 2.608 28 E HA 0.192 4.542 4.350 -0.000 0.000 0.204 28 E C 0.005 176.581 176.600 -0.040 0.000 0.884 28 E CA -0.165 56.250 56.400 0.025 0.000 1.533 28 E CB 0.634 30.378 29.700 0.074 0.000 1.559 28 E HN 0.114 nan 8.360 nan 0.000 0.864 29 A N 0.931 123.693 122.820 -0.098 0.000 2.467 29 A HA 0.495 4.815 4.320 -0.000 0.000 0.301 29 A C -1.798 175.566 177.584 -0.366 0.000 1.126 29 A CA -0.558 51.299 52.037 -0.301 0.000 0.632 29 A CB 1.456 20.133 19.000 -0.539 0.000 1.331 29 A HN 0.067 nan 8.150 nan 0.000 0.482 30 E N 0.749 120.671 120.200 -0.464 0.000 2.437 30 E HA 0.493 4.843 4.350 -0.000 0.000 0.238 30 E C -1.686 174.684 176.600 -0.384 0.000 0.969 30 E CA -0.220 56.000 56.400 -0.299 0.000 0.759 30 E CB 0.518 30.120 29.700 -0.163 0.000 1.283 30 E HN 0.489 nan 8.360 nan 0.000 0.416 31 Y N 1.143 121.388 120.300 -0.092 0.000 2.304 31 Y HA 0.258 4.808 4.550 -0.000 0.000 0.327 31 Y C 0.708 176.398 175.900 -0.350 0.000 1.209 31 Y CA -0.088 57.858 58.100 -0.256 0.000 1.299 31 Y CB 1.516 39.784 38.460 -0.320 0.000 1.249 31 Y HN 0.169 nan 8.280 nan 0.000 0.519 32 T N 3.031 117.397 114.554 -0.314 0.000 2.881 32 T HA 0.437 4.787 4.350 -0.000 0.000 0.291 32 T C -1.448 173.072 174.700 -0.299 0.000 0.990 32 T CA -0.789 61.178 62.100 -0.221 0.000 0.976 32 T CB 0.022 68.853 68.868 -0.061 0.000 0.970 32 T HN 0.286 nan 8.240 nan 0.000 0.438 33 Y N 2.011 122.403 120.300 0.152 0.000 2.409 33 Y HA 0.415 4.965 4.550 -0.000 0.000 0.339 33 Y C 0.463 176.468 175.900 0.175 0.000 1.033 33 Y CA -1.597 56.593 58.100 0.150 0.000 1.094 33 Y CB 1.072 39.619 38.460 0.145 0.000 1.210 33 Y HN 0.558 nan 8.280 nan 0.000 0.456 34 D N 2.587 123.175 120.400 0.313 0.000 2.396 34 D HA 0.006 4.645 4.640 -0.000 0.000 0.225 34 D C 0.505 177.003 176.300 0.330 0.000 1.121 34 D CA -0.395 53.769 54.000 0.273 0.000 0.853 34 D CB 0.786 41.694 40.800 0.180 0.000 1.043 34 D HN 0.490 nan 8.370 nan 0.000 0.500 35 F N 2.886 122.946 119.950 0.184 0.000 2.236 35 F HA -0.146 4.381 4.527 -0.000 0.000 0.302 35 F C 2.086 177.965 175.800 0.131 0.000 1.073 35 F CA 1.102 59.197 58.000 0.157 0.000 1.336 35 F CB -0.081 39.042 39.000 0.204 0.000 1.040 35 F HN 0.368 nan 8.300 nan 0.000 0.507 36 K N -0.046 120.440 120.400 0.143 0.000 1.985 36 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 36 K C 2.132 178.733 176.600 0.003 0.000 1.047 36 K CA 1.793 58.098 56.287 0.031 0.000 0.932 36 K CB -0.256 32.289 32.500 0.076 0.000 0.716 36 K HN 0.051 nan 8.250 nan 0.000 0.439 37 E N 0.948 121.180 120.200 0.053 0.000 2.058 37 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 37 E C 1.850 178.465 176.600 0.025 0.000 0.997 37 E CA 1.386 57.810 56.400 0.040 0.000 0.801 37 E CB -0.183 29.557 29.700 0.067 0.000 0.746 37 E HN 0.334 nan 8.360 nan 0.000 0.450 38 I N -0.200 120.405 120.570 0.058 0.000 2.091 38 I HA -0.306 3.864 4.170 -0.000 0.000 0.239 38 I C 2.172 178.319 176.117 0.050 0.000 1.061 38 I CA 0.809 62.154 61.300 0.075 0.000 1.317 38 I CB -0.356 37.738 38.000 0.157 0.000 1.031 38 I HN 0.170 nan 8.210 nan 0.000 0.401 39 L N 0.933 122.079 121.223 -0.128 0.000 2.081 39 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 39 L C 2.870 179.751 176.870 0.018 0.000 1.080 39 L CA 2.323 57.076 54.840 -0.145 0.000 0.754 39 L CB -0.903 40.893 42.059 -0.438 0.000 0.893 39 L HN 0.425 nan 8.230 nan 0.000 0.433 40 S N -1.629 114.057 115.700 -0.024 0.000 2.419 40 S HA -0.246 4.224 4.470 -0.000 0.000 0.233 40 S C 1.877 176.452 174.600 -0.042 0.000 1.016 40 S CA 1.160 59.349 58.200 -0.018 0.000 0.974 40 S CB -0.614 62.573 63.200 -0.022 0.000 0.786 40 S HN 0.602 nan 8.310 nan 0.000 0.492 41 E N -0.122 120.015 120.200 -0.105 0.000 2.409 41 E HA -0.047 4.303 4.350 -0.000 0.000 0.198 41 E C 0.496 176.837 176.600 -0.431 0.000 1.024 41 E CA 0.791 57.020 56.400 -0.285 0.000 0.861 41 E CB -0.107 29.361 29.700 -0.387 0.000 0.788 41 E HN 0.784 nan 8.360 nan 0.000 0.521 42 F N -0.320 119.627 119.950 -0.006 0.000 2.706 42 F HA 0.182 4.709 4.527 -0.000 0.000 0.308 42 F C 0.608 176.398 175.800 -0.018 0.000 1.095 42 F CA -0.750 57.248 58.000 -0.003 0.000 1.244 42 F CB 0.196 39.180 39.000 -0.026 0.000 1.063 42 F HN -0.158 nan 8.300 nan 0.000 0.582 43 N N 1.031 119.795 118.700 0.106 0.000 2.411 43 N HA 0.288 5.028 4.740 -0.000 0.000 0.265 43 N C 0.895 176.431 175.510 0.043 0.000 1.266 43 N CA 1.534 54.618 53.050 0.057 0.000 0.889 43 N CB 0.442 38.942 38.487 0.022 0.000 1.069 43 N HN 0.449 nan 8.380 nan 0.000 0.476 44 G N 2.122 110.947 108.800 0.043 0.000 2.148 44 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.203 44 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.203 44 G C -0.562 174.363 174.900 0.041 0.000 0.993 44 G CA 0.302 45.420 45.100 0.031 0.000 0.661 44 G HN 0.785 nan 8.290 nan 0.000 0.518 45 K N -0.493 119.946 120.400 0.065 0.000 2.509 45 K HA 0.565 4.884 4.320 -0.000 0.000 0.266 45 K C -0.899 175.738 176.600 0.062 0.000 0.987 45 K CA -1.283 55.047 56.287 0.071 0.000 0.868 45 K CB 0.998 33.561 32.500 0.106 0.000 1.421 45 K HN -0.034 nan 8.250 nan 0.000 0.444 46 N N 1.270 119.998 118.700 0.047 0.000 2.483 46 N HA 0.194 4.934 4.740 -0.000 0.000 0.264 46 N C -0.394 175.127 175.510 0.018 0.000 1.197 46 N CA -0.174 52.891 53.050 0.025 0.000 0.927 46 N CB 1.232 39.729 38.487 0.017 0.000 1.065 46 N HN 0.521 nan 8.380 nan 0.000 0.461 47 V N -1.128 118.772 119.914 -0.023 0.000 3.012 47 V HA 0.551 4.671 4.120 -0.000 0.000 0.307 47 V C -0.379 175.657 176.094 -0.097 0.000 1.166 47 V CA -0.853 61.397 62.300 -0.083 0.000 0.974 47 V CB 2.079 33.808 31.823 -0.156 0.000 1.040 47 V HN 0.458 nan 8.190 nan 0.000 0.428 48 S N 4.678 120.305 115.700 -0.121 0.000 2.422 48 S HA 0.738 5.208 4.470 -0.000 0.000 0.308 48 S C -0.336 174.172 174.600 -0.153 0.000 1.097 48 S CA -0.374 57.759 58.200 -0.112 0.000 1.099 48 S CB 0.528 63.677 63.200 -0.085 0.000 0.976 48 S HN 0.666 nan 8.310 nan 0.000 0.471 49 I N 2.570 123.064 120.570 -0.128 0.000 2.441 49 I HA 0.423 4.593 4.170 -0.000 0.000 0.295 49 I C 0.048 176.107 176.117 -0.097 0.000 0.994 49 I CA -0.296 60.925 61.300 -0.132 0.000 1.144 49 I CB 2.178 40.111 38.000 -0.111 0.000 1.314 49 I HN 0.388 nan 8.210 nan 0.000 0.445 50 T N 5.060 119.555 114.554 -0.098 0.000 2.881 50 T HA 0.522 4.872 4.350 -0.000 0.000 0.290 50 T C -0.889 173.753 174.700 -0.097 0.000 1.000 50 T CA -0.390 61.658 62.100 -0.086 0.000 0.978 50 T CB 1.911 70.730 68.868 -0.083 0.000 0.997 50 T HN 0.192 nan 8.240 nan 0.000 0.443 51 V N 4.501 124.358 119.914 -0.095 0.000 2.447 51 V HA 0.530 4.650 4.120 -0.000 0.000 0.292 51 V C -0.091 175.942 176.094 -0.101 0.000 1.021 51 V CA -0.859 61.365 62.300 -0.126 0.000 0.850 51 V CB 1.582 33.320 31.823 -0.141 0.000 1.005 51 V HN 0.666 nan 8.190 nan 0.000 0.426 52 K N 3.737 124.074 120.400 -0.104 0.000 2.203 52 K HA 0.630 4.950 4.320 -0.000 0.000 0.251 52 K C -0.943 175.614 176.600 -0.073 0.000 0.944 52 K CA -0.535 55.707 56.287 -0.074 0.000 0.829 52 K CB 2.222 34.685 32.500 -0.062 0.000 1.125 52 K HN 0.803 nan 8.250 nan 0.000 0.430 53 E N 3.939 124.110 120.200 -0.049 0.000 2.302 53 E HA 0.110 4.460 4.350 -0.000 0.000 0.263 53 E C -1.582 175.008 176.600 -0.018 0.000 0.897 53 E CA -0.454 55.925 56.400 -0.035 0.000 0.809 53 E CB 1.172 30.853 29.700 -0.031 0.000 1.270 53 E HN 0.686 nan 8.360 nan 0.000 0.410 54 E N 4.101 124.295 120.200 -0.009 0.000 2.171 54 E HA 0.480 4.830 4.350 -0.000 0.000 0.271 54 E C -0.539 176.066 176.600 0.009 0.000 0.916 54 E CA -0.920 55.479 56.400 -0.002 0.000 0.774 54 E CB 1.561 31.258 29.700 -0.004 0.000 1.128 54 E HN 0.304 nan 8.360 nan 0.000 0.403 55 N N 1.939 120.645 118.700 0.010 0.000 2.906 55 N HA 0.287 5.027 4.740 -0.000 0.000 0.327 55 N C -0.365 175.153 175.510 0.012 0.000 1.344 55 N CA -0.800 52.260 53.050 0.016 0.000 0.823 55 N CB 0.848 39.346 38.487 0.017 0.000 1.351 55 N HN 0.514 nan 8.380 nan 0.000 0.604 56 E N 0.550 120.758 120.200 0.014 0.000 2.280 56 E HA 0.370 4.719 4.350 -0.000 0.000 0.264 56 E C -0.284 176.322 176.600 0.009 0.000 1.064 56 E CA -0.521 55.886 56.400 0.011 0.000 0.900 56 E CB 1.249 30.956 29.700 0.012 0.000 1.123 56 E HN 0.311 nan 8.360 nan 0.000 0.418 57 L N 3.115 124.343 121.223 0.007 0.000 2.292 57 L HA 0.248 4.588 4.340 -0.000 0.000 0.284 57 L C -1.759 175.115 176.870 0.006 0.000 1.065 57 L CA -1.827 53.017 54.840 0.006 0.000 0.806 57 L CB 0.887 42.948 42.059 0.004 0.000 1.175 57 L HN 0.190 nan 8.230 nan 0.000 0.431 58 P HA 0.059 nan 4.420 nan 0.000 0.266 58 P C -0.327 176.976 177.300 0.005 0.000 1.215 58 P CA -0.153 62.950 63.100 0.006 0.000 0.763 58 P CB 0.727 32.431 31.700 0.005 0.000 0.806 59 V N 1.666 121.582 119.914 0.005 0.000 3.403 59 V HA 0.382 4.502 4.120 -0.000 0.000 0.305 59 V C 1.157 177.253 176.094 0.003 0.000 1.060 59 V CA -0.168 62.135 62.300 0.004 0.000 1.053 59 V CB 0.815 32.640 31.823 0.004 0.000 1.198 59 V HN 0.681 nan 8.190 nan 0.000 0.447 60 K N -0.454 119.948 120.400 0.003 0.000 2.533 60 K HA 0.588 4.908 4.320 -0.000 0.000 0.202 60 K C 0.135 176.737 176.600 0.002 0.000 1.096 60 K CA 0.286 56.574 56.287 0.002 0.000 1.056 60 K CB 0.915 33.416 32.500 0.002 0.000 0.890 60 K HN 1.496 nan 8.250 nan 0.000 0.552 61 G N 1.313 110.114 108.800 0.002 0.000 1.788 61 G HA2 0.241 4.201 3.960 -0.000 0.000 0.267 61 G HA3 0.241 4.201 3.960 -0.000 0.000 0.267 61 G C -1.157 173.745 174.900 0.002 0.000 1.786 61 G CA -0.676 44.425 45.100 0.002 0.000 0.915 61 G HN 0.014 nan 8.290 nan 0.000 0.625 62 V N 1.960 121.875 119.914 0.002 0.000 2.863 62 V HA 0.843 4.963 4.120 -0.000 0.000 0.307 62 V C 0.270 176.365 176.094 0.002 0.000 1.061 62 V CA -0.587 61.714 62.300 0.002 0.000 1.024 62 V CB 1.867 33.692 31.823 0.002 0.000 1.049 62 V HN 0.760 nan 8.190 nan 0.000 0.471 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