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 3kiw_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKEGIHPKLV PARIICGCGN VIETYSTKPE IYVEVCSKCH PFYTGQQRFV DATA SEQUENCE DTEGRVE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.249 176.300 -0.085 0.000 1.140 1 M CA 0.000 55.405 55.300 0.175 0.000 0.988 1 M CB 0.000 32.672 32.600 0.120 0.000 1.302 2 K N 0.406 120.758 120.400 -0.079 0.000 2.779 2 K HA 0.653 4.973 4.320 -0.000 0.000 0.272 2 K C 0.869 177.306 176.600 -0.271 0.000 0.983 2 K CA -0.265 55.910 56.287 -0.186 0.000 1.543 2 K CB 0.077 32.534 32.500 -0.071 0.000 2.262 2 K HN 0.107 nan 8.250 nan 0.000 0.837 3 E N -0.745 119.387 120.200 -0.113 0.000 3.846 3 E HA -0.223 4.127 4.350 -0.000 0.000 0.211 3 E C 0.612 177.161 176.600 -0.084 0.000 1.174 3 E CA 2.137 58.506 56.400 -0.053 0.000 2.184 3 E CB -1.734 28.002 29.700 0.059 0.000 1.798 3 E HN 0.855 nan 8.360 nan 0.000 0.356 4 G N 1.056 109.781 108.800 -0.125 0.000 2.500 4 G HA2 0.285 4.245 3.960 -0.000 0.000 0.227 4 G HA3 0.285 4.245 3.960 -0.000 0.000 0.227 4 G C 0.127 175.029 174.900 0.004 0.000 1.157 4 G CA 0.133 45.184 45.100 -0.083 0.000 0.945 4 G HN 0.716 nan 8.290 nan 0.000 0.518 5 I N -2.370 118.264 120.570 0.105 0.000 2.954 5 I HA 0.380 4.550 4.170 -0.000 0.000 0.318 5 I C -0.403 175.914 176.117 0.333 0.000 1.497 5 I CA -0.708 60.705 61.300 0.187 0.000 0.835 5 I CB -1.561 36.525 38.000 0.143 0.000 1.721 5 I HN 0.230 nan 8.210 nan 0.000 0.633 6 H N 1.463 120.533 119.070 -0.000 0.000 2.915 6 H HA 0.564 5.120 4.556 0.000 0.000 0.298 6 H C -1.550 173.779 175.328 0.003 0.000 1.516 6 H CA -1.598 54.450 56.048 0.000 0.000 1.480 6 H CB 0.876 30.636 29.762 -0.003 0.000 1.847 6 H HN -0.022 nan 8.280 nan 0.000 0.806 7 P HA 0.058 nan 4.420 nan 0.000 0.253 7 P C 0.590 177.930 177.300 0.067 0.000 1.260 7 P CA 0.520 63.668 63.100 0.079 0.000 0.800 7 P CB 0.408 32.142 31.700 0.056 0.000 1.162 8 K N -1.599 118.844 120.400 0.072 0.000 4.998 8 K HA -0.196 4.124 4.320 -0.000 0.000 0.444 8 K C 0.114 176.730 176.600 0.026 0.000 0.393 8 K CA 1.244 57.551 56.287 0.033 0.000 1.908 8 K CB -1.210 31.305 32.500 0.025 0.000 0.757 8 K HN 0.089 nan 8.250 nan 0.000 0.588 9 L N 0.560 121.807 121.223 0.040 0.000 3.088 9 L HA -0.116 4.224 4.340 -0.000 0.000 0.711 9 L C -1.389 175.508 176.870 0.045 0.000 1.162 9 L CA 0.815 55.678 54.840 0.038 0.000 1.304 9 L CB -1.110 40.955 42.059 0.009 0.000 1.913 9 L HN 0.135 nan 8.230 nan 0.000 0.917 10 V N 6.629 126.587 119.914 0.073 0.000 2.427 10 V HA 0.509 4.629 4.120 -0.000 0.000 0.286 10 V C -1.460 174.728 176.094 0.156 0.000 1.034 10 V CA -1.194 61.163 62.300 0.095 0.000 0.893 10 V CB 1.928 33.788 31.823 0.063 0.000 0.982 10 V HN 0.580 nan 8.190 nan 0.000 0.452 11 P HA 0.151 nan 4.420 nan 0.000 0.266 11 P C -0.645 176.685 177.300 0.051 0.000 1.186 11 P CA 0.313 63.544 63.100 0.219 0.000 0.767 11 P CB 0.756 32.573 31.700 0.196 0.000 0.820 12 A N 2.308 125.111 122.820 -0.028 0.000 2.609 12 A HA 0.680 5.000 4.320 -0.000 0.000 0.291 12 A C -0.683 176.850 177.584 -0.085 0.000 1.096 12 A CA -0.774 51.239 52.037 -0.040 0.000 0.684 12 A CB 1.678 20.674 19.000 -0.007 0.000 1.282 12 A HN 0.640 nan 8.150 nan 0.000 0.412 13 R N 0.634 121.083 120.500 -0.084 0.000 2.514 13 R HA 0.627 4.967 4.340 -0.000 0.000 0.301 13 R C -1.825 174.410 176.300 -0.109 0.000 0.962 13 R CA -0.533 55.508 56.100 -0.100 0.000 0.882 13 R CB 0.615 30.855 30.300 -0.099 0.000 1.143 13 R HN 0.377 nan 8.270 nan 0.000 0.452 14 I N 4.465 124.978 120.570 -0.095 0.000 2.256 14 I HA 0.132 4.302 4.170 -0.000 0.000 0.294 14 I C 0.384 176.438 176.117 -0.105 0.000 1.127 14 I CA -0.458 60.788 61.300 -0.089 0.000 1.247 14 I CB 0.483 38.452 38.000 -0.052 0.000 1.460 14 I HN 0.459 nan 8.210 nan 0.000 0.511 15 I N 5.109 125.574 120.570 -0.174 0.000 2.501 15 I HA -0.041 4.129 4.170 -0.000 0.000 0.305 15 I C 1.057 177.117 176.117 -0.095 0.000 1.197 15 I CA 0.099 61.292 61.300 -0.179 0.000 1.793 15 I CB -0.894 36.891 38.000 -0.358 0.000 1.521 15 I HN 0.577 nan 8.210 nan 0.000 0.843 16 C N 3.810 123.081 119.300 -0.048 0.000 2.865 16 C HA 0.171 4.631 4.460 -0.000 0.000 0.365 16 C C 2.252 177.246 174.990 0.008 0.000 1.330 16 C CA 0.563 59.575 59.018 -0.010 0.000 2.106 16 C CB 0.410 28.146 27.740 -0.008 0.000 2.590 16 C HN 0.914 nan 8.230 nan 0.000 0.754 17 G N 0.047 108.858 108.800 0.018 0.000 2.453 17 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.215 17 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.215 17 G C 0.967 175.869 174.900 0.003 0.000 1.147 17 G CA 0.984 46.096 45.100 0.019 0.000 0.802 17 G HN 1.132 nan 8.290 nan 0.000 0.535 18 C N 0.129 119.427 119.300 -0.004 0.000 2.439 18 C HA 0.679 5.139 4.460 -0.000 0.000 0.411 18 C C 2.043 177.030 174.990 -0.006 0.000 1.337 18 C CA -0.610 58.403 59.018 -0.008 0.000 1.716 18 C CB -1.376 26.358 27.740 -0.009 0.000 2.332 18 C HN 0.896 nan 8.230 nan 0.000 0.594 19 G N 1.841 110.638 108.800 -0.005 0.000 5.260 19 G HA2 -0.460 3.500 3.960 -0.000 0.000 0.276 19 G HA3 -0.460 3.500 3.960 -0.000 0.000 0.276 19 G C 0.427 175.318 174.900 -0.015 0.000 1.357 19 G CA 0.797 45.892 45.100 -0.009 0.000 1.008 19 G HN 1.071 nan 8.290 nan 0.000 0.777 20 N N 0.862 119.556 118.700 -0.011 0.000 1.754 20 N HA 0.056 4.796 4.740 -0.000 0.000 0.295 20 N C -0.092 175.405 175.510 -0.021 0.000 1.315 20 N CA 0.265 53.308 53.050 -0.012 0.000 0.950 20 N CB -0.096 38.390 38.487 -0.002 0.000 1.311 20 N HN 0.415 nan 8.380 nan 0.000 0.479 21 V N 5.884 125.779 119.914 -0.032 0.000 2.353 21 V HA 0.200 4.320 4.120 -0.000 0.000 0.264 21 V C 0.447 176.512 176.094 -0.047 0.000 1.049 21 V CA -0.543 61.728 62.300 -0.048 0.000 0.896 21 V CB 0.496 32.283 31.823 -0.060 0.000 1.025 21 V HN 0.408 nan 8.190 nan 0.000 0.475 22 I N 4.164 124.707 120.570 -0.046 0.000 2.764 22 I HA 0.423 4.593 4.170 -0.000 0.000 0.294 22 I C 0.342 176.417 176.117 -0.069 0.000 1.045 22 I CA 0.132 61.404 61.300 -0.046 0.000 1.340 22 I CB 0.599 38.580 38.000 -0.031 0.000 1.436 22 I HN 0.641 nan 8.210 nan 0.000 0.567 23 E N 2.507 122.656 120.200 -0.085 0.000 2.274 23 E HA 0.609 4.959 4.350 -0.000 0.000 0.269 23 E C -1.020 175.464 176.600 -0.193 0.000 0.891 23 E CA -0.351 55.972 56.400 -0.128 0.000 0.784 23 E CB 1.390 31.015 29.700 -0.126 0.000 1.225 23 E HN 0.866 nan 8.360 nan 0.000 0.412 24 T N 0.114 114.516 114.554 -0.253 0.000 2.631 24 T HA 0.412 4.762 4.350 -0.000 0.000 0.261 24 T C -1.063 173.338 174.700 -0.498 0.000 1.109 24 T CA -0.560 61.281 62.100 -0.432 0.000 1.180 24 T CB 0.203 68.995 68.868 -0.127 0.000 1.756 24 T HN 0.309 nan 8.240 nan 0.000 0.443 25 Y N -0.004 120.296 120.300 0.000 0.000 2.662 25 Y HA 0.861 5.411 4.550 -0.000 0.000 0.335 25 Y C 1.200 177.103 175.900 0.005 0.000 1.066 25 Y CA -0.121 57.980 58.100 0.002 0.000 1.116 25 Y CB 1.907 40.370 38.460 0.005 0.000 1.308 25 Y HN 1.167 nan 8.280 nan 0.000 0.502 26 S N -1.066 114.747 115.700 0.188 0.000 7.170 26 S HA 0.283 4.753 4.470 -0.000 0.000 0.067 26 S C -0.496 174.153 174.600 0.081 0.000 1.517 26 S CA 0.164 58.428 58.200 0.107 0.000 0.948 26 S CB 0.494 63.738 63.200 0.073 0.000 1.118 26 S HN 1.178 nan 8.310 nan 0.000 0.546 27 T N 0.764 115.356 114.554 0.063 0.000 4.445 27 T HA 0.510 4.860 4.350 -0.000 0.000 0.365 27 T C -2.177 172.549 174.700 0.043 0.000 0.885 27 T CA 0.717 62.848 62.100 0.052 0.000 0.987 27 T CB 0.467 69.364 68.868 0.047 0.000 1.150 27 T HN 1.430 nan 8.240 nan 0.000 0.464 28 K N 5.014 125.437 120.400 0.039 0.000 5.407 28 K HA -0.043 4.277 4.320 -0.000 0.000 0.880 28 K C -2.940 173.671 176.600 0.019 0.000 1.791 28 K CA 0.249 56.556 56.287 0.032 0.000 1.529 28 K CB -0.502 32.022 32.500 0.040 0.000 2.555 28 K HN 0.456 nan 8.250 nan 0.000 0.247 29 P HA 0.009 nan 4.420 nan 0.000 0.286 29 P C -0.721 176.540 177.300 -0.065 0.000 1.577 29 P CA 0.352 63.434 63.100 -0.030 0.000 0.805 29 P CB 0.190 31.872 31.700 -0.030 0.000 1.706 30 E N 0.189 120.366 120.200 -0.039 0.000 3.012 30 E HA 0.212 4.562 4.350 -0.000 0.000 0.228 30 E C -0.636 175.911 176.600 -0.089 0.000 1.184 30 E CA -0.363 55.999 56.400 -0.063 0.000 1.407 30 E CB -0.583 29.192 29.700 0.125 0.000 1.438 30 E HN 0.053 nan 8.360 nan 0.000 0.435 31 I N 2.122 122.572 120.570 -0.201 0.000 2.291 31 I HA 0.105 4.275 4.170 -0.000 0.000 0.292 31 I C -0.629 175.360 176.117 -0.213 0.000 1.064 31 I CA -0.320 60.913 61.300 -0.112 0.000 1.269 31 I CB 0.198 38.156 38.000 -0.069 0.000 1.418 31 I HN 0.225 nan 8.210 nan 0.000 0.485 32 Y N 5.982 126.281 120.300 -0.001 0.000 2.850 32 Y HA 0.387 4.937 4.550 0.000 0.000 0.360 32 Y C 0.581 176.479 175.900 -0.004 0.000 1.174 32 Y CA -0.778 57.320 58.100 -0.004 0.000 1.373 32 Y CB -0.127 38.331 38.460 -0.005 0.000 1.487 32 Y HN 0.260 nan 8.280 nan 0.000 0.553 33 V N 0.574 120.542 119.914 0.090 0.000 3.747 33 V HA -0.095 4.025 4.120 -0.000 0.000 0.299 33 V C 1.060 177.189 176.094 0.058 0.000 1.103 33 V CA 0.414 62.751 62.300 0.061 0.000 1.154 33 V CB 0.818 32.659 31.823 0.030 0.000 1.127 33 V HN 0.425 nan 8.190 nan 0.000 0.482 34 E N -0.910 119.310 120.200 0.034 0.000 2.332 34 E HA 0.380 4.730 4.350 -0.000 0.000 0.202 34 E C -0.502 176.100 176.600 0.002 0.000 0.877 34 E CA 0.428 56.839 56.400 0.018 0.000 0.979 34 E CB 0.935 30.640 29.700 0.008 0.000 0.969 34 E HN 0.432 nan 8.360 nan 0.000 0.495 35 V N -0.491 119.427 119.914 0.007 0.000 3.174 35 V HA 0.296 4.416 4.120 -0.000 0.000 0.280 35 V C -0.457 175.650 176.094 0.023 0.000 1.554 35 V CA -0.630 61.672 62.300 0.003 0.000 1.016 35 V CB 1.540 33.351 31.823 -0.020 0.000 1.197 35 V HN 0.380 nan 8.190 nan 0.000 0.453 36 C N 0.202 119.522 119.300 0.033 0.000 4.405 36 C HA 0.622 5.082 4.460 -0.000 0.000 0.246 36 C C 0.813 175.848 174.990 0.074 0.000 4.244 36 C CA 0.032 59.079 59.018 0.048 0.000 1.736 36 C CB 1.200 28.960 27.740 0.033 0.000 5.064 36 C HN 0.735 nan 8.230 nan 0.000 0.503 37 S N 1.507 117.247 115.700 0.068 0.000 4.183 37 S HA 0.385 4.855 4.470 -0.000 0.000 0.195 37 S C -0.005 174.644 174.600 0.082 0.000 1.421 37 S CA 0.334 58.585 58.200 0.084 0.000 0.920 37 S CB -0.854 62.383 63.200 0.061 0.000 1.525 37 S HN 0.663 nan 8.310 nan 0.000 0.447 38 K N 0.869 121.328 120.400 0.098 0.000 2.887 38 K HA 0.193 4.513 4.320 -0.000 0.000 0.165 38 K C -1.121 175.549 176.600 0.117 0.000 1.121 38 K CA -0.116 56.224 56.287 0.088 0.000 1.128 38 K CB 0.319 32.850 32.500 0.052 0.000 0.763 38 K HN 0.422 nan 8.250 nan 0.000 0.422 39 C N 1.651 121.060 119.300 0.182 0.000 2.949 39 C HA 0.689 5.149 4.460 -0.000 0.000 0.306 39 C C -1.870 173.396 174.990 0.459 0.000 1.045 39 C CA -0.047 59.117 59.018 0.243 0.000 1.414 39 C CB -0.505 27.280 27.740 0.074 0.000 1.854 39 C HN 0.602 nan 8.230 nan 0.000 0.487 40 H N 2.865 122.200 119.070 0.442 0.000 4.662 40 H HA 0.096 4.652 4.556 -0.000 0.000 0.650 40 H C -2.648 172.667 175.328 -0.021 0.000 1.906 40 H CA -0.373 55.717 56.048 0.070 0.000 1.601 40 H CB 0.099 29.892 29.762 0.052 0.000 3.660 40 H HN 0.574 nan 8.280 nan 0.000 0.511 41 P HA 0.549 nan 4.420 nan 0.000 0.279 41 P C -0.622 176.561 177.300 -0.196 0.000 1.282 41 P CA -0.304 62.627 63.100 -0.282 0.000 0.788 41 P CB 0.676 32.287 31.700 -0.147 0.000 1.139 42 F N -4.252 115.706 119.950 0.014 0.000 3.122 42 F HA 0.399 4.926 4.527 -0.000 0.000 0.325 42 F C -0.453 175.363 175.800 0.027 0.000 1.162 42 F CA -1.918 56.125 58.000 0.072 0.000 0.876 42 F CB -0.585 38.528 39.000 0.189 0.000 1.429 42 F HN 0.434 nan 8.300 nan 0.000 0.484 43 Y N 0.142 120.620 120.300 0.298 0.000 2.444 43 Y HA 0.223 4.773 4.550 -0.000 0.000 0.353 43 Y C 0.769 176.747 175.900 0.131 0.000 1.243 43 Y CA -0.741 57.452 58.100 0.155 0.000 1.434 43 Y CB -2.029 36.480 38.460 0.081 0.000 1.272 43 Y HN 1.387 nan 8.280 nan 0.000 0.735 44 T N -2.477 112.191 114.554 0.190 0.000 0.543 44 T HA 0.141 4.491 4.350 -0.000 0.000 0.774 44 T C 0.171 174.875 174.700 0.007 0.000 0.992 44 T CA 0.456 62.604 62.100 0.080 0.000 4.076 44 T CB -1.458 67.463 68.868 0.087 0.000 2.302 44 T HN 1.816 nan 8.240 nan 0.000 0.398 45 G N 1.062 109.876 108.800 0.023 0.000 3.251 45 G HA2 0.678 4.638 3.960 -0.000 0.000 0.248 45 G HA3 0.678 4.638 3.960 -0.000 0.000 0.248 45 G C -1.007 173.900 174.900 0.013 0.000 1.320 45 G CA -0.483 44.623 45.100 0.009 0.000 0.982 45 G HN 0.975 nan 8.290 nan 0.000 0.575 46 Q N -1.644 118.165 119.800 0.015 0.000 2.462 46 Q HA 0.627 4.967 4.340 -0.000 0.000 0.285 46 Q C -0.833 175.186 176.000 0.032 0.000 1.035 46 Q CA -0.568 55.248 55.803 0.022 0.000 0.799 46 Q CB 2.157 30.905 28.738 0.018 0.000 1.452 46 Q HN 0.519 nan 8.270 nan 0.000 0.404 47 Q N 0.456 120.282 119.800 0.044 0.000 2.721 47 Q HA 0.625 4.965 4.340 -0.000 0.000 0.359 47 Q C -0.899 175.158 176.000 0.094 0.000 0.707 47 Q CA -0.297 55.546 55.803 0.067 0.000 0.900 47 Q CB 1.898 30.671 28.738 0.057 0.000 1.200 47 Q HN 0.852 nan 8.270 nan 0.000 0.504 48 R N -1.590 118.994 120.500 0.141 0.000 3.973 48 R HA 0.446 4.786 4.340 -0.000 0.000 0.258 48 R C -1.284 175.189 176.300 0.287 0.000 0.905 48 R CA -0.602 55.593 56.100 0.159 0.000 0.726 48 R CB 0.153 30.525 30.300 0.121 0.000 1.854 48 R HN 0.361 nan 8.270 nan 0.000 0.410 49 F N -1.405 118.547 119.950 0.002 0.000 2.177 49 F HA -0.248 4.279 4.527 0.000 0.000 0.339 49 F C 1.475 177.276 175.800 0.002 0.000 1.260 49 F CA 0.751 58.752 58.000 0.002 0.000 0.998 49 F CB -0.638 38.363 39.000 0.002 0.000 4.007 49 F HN 0.404 nan 8.300 nan 0.000 0.261 50 V N 1.520 121.536 119.914 0.171 0.000 2.214 50 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 50 V C 1.888 178.049 176.094 0.112 0.000 1.051 50 V CA 3.029 65.390 62.300 0.103 0.000 1.003 50 V CB -0.656 31.216 31.823 0.081 0.000 0.635 50 V HN 1.211 nan 8.190 nan 0.000 0.447 51 D N 0.127 120.608 120.400 0.134 0.000 2.550 51 D HA -0.280 4.360 4.640 -0.000 0.000 0.169 51 D C 0.711 177.042 176.300 0.052 0.000 1.466 51 D CA 2.015 56.064 54.000 0.082 0.000 1.315 51 D CB -2.150 38.693 40.800 0.072 0.000 1.201 51 D HN 0.713 nan 8.370 nan 0.000 0.420 52 T N -2.161 112.422 114.554 0.049 0.000 2.992 52 T HA 0.559 4.909 4.350 -0.000 0.000 0.299 52 T C -0.234 174.484 174.700 0.029 0.000 1.027 52 T CA -0.399 61.721 62.100 0.033 0.000 1.001 52 T CB 1.191 70.076 68.868 0.028 0.000 1.005 52 T HN 0.327 nan 8.240 nan 0.000 0.599 53 E N 1.500 121.716 120.200 0.026 0.000 2.388 53 E HA 0.373 4.723 4.350 -0.000 0.000 0.289 53 E C 0.597 177.207 176.600 0.017 0.000 0.944 53 E CA -0.531 55.882 56.400 0.022 0.000 0.792 53 E CB 1.433 31.149 29.700 0.027 0.000 1.239 53 E HN 0.550 nan 8.360 nan 0.000 0.412 54 G N 2.342 111.150 108.800 0.014 0.000 2.494 54 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.216 54 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.216 54 G C 0.607 175.513 174.900 0.010 0.000 1.140 54 G CA 0.160 45.266 45.100 0.011 0.000 0.801 54 G HN 0.327 nan 8.290 nan 0.000 0.536 55 R N 0.819 121.326 120.500 0.012 0.000 4.306 55 R HA 0.458 4.798 4.340 -0.000 0.000 0.266 55 R C 0.307 176.615 176.300 0.014 0.000 1.624 55 R CA -0.225 55.882 56.100 0.011 0.000 1.487 55 R CB 0.301 30.608 30.300 0.011 0.000 1.441 55 R HN 0.021 nan 8.270 nan 0.000 0.750 56 V N -0.480 119.442 119.914 0.014 0.000 3.380 56 V HA -0.045 4.075 4.120 -0.000 0.000 0.268 56 V C 0.708 176.809 176.094 0.012 0.000 1.168 56 V CA 1.025 63.334 62.300 0.015 0.000 1.156 56 V CB -0.775 31.056 31.823 0.014 0.000 0.785 56 V HN 0.603 nan 8.190 nan 0.000 0.487 57 E N 0.000 120.206 120.200 0.009 0.000 2.725 57 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 57 E CA 0.000 56.404 56.400 0.007 0.000 0.976 57 E CB 0.000 29.703 29.700 0.005 0.000 0.812 57 E HN 0.000 nan 8.360 nan 0.000 0.440