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 3kiy_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 0.000 176.246 176.300 -0.090 0.000 1.140 1 M CA 0.000 55.402 55.300 0.171 0.000 0.988 1 M CB 0.000 32.671 32.600 0.118 0.000 1.302 2 K N 0.412 120.762 120.400 -0.083 0.000 2.779 2 K HA 0.651 4.971 4.320 -0.000 0.000 0.272 2 K C 0.861 177.298 176.600 -0.272 0.000 0.983 2 K CA -0.257 55.917 56.287 -0.188 0.000 1.543 2 K CB 0.075 32.532 32.500 -0.072 0.000 2.262 2 K HN 0.109 nan 8.250 nan 0.000 0.837 3 E N -0.729 119.404 120.200 -0.113 0.000 3.846 3 E HA -0.224 4.126 4.350 -0.000 0.000 0.211 3 E C 0.624 177.175 176.600 -0.082 0.000 1.174 3 E CA 2.144 58.513 56.400 -0.052 0.000 2.184 3 E CB -1.734 28.003 29.700 0.062 0.000 1.798 3 E HN 0.855 nan 8.360 nan 0.000 0.356 4 G N 1.035 109.763 108.800 -0.120 0.000 2.500 4 G HA2 0.290 4.250 3.960 -0.000 0.000 0.227 4 G HA3 0.290 4.250 3.960 -0.000 0.000 0.227 4 G C 0.120 175.024 174.900 0.007 0.000 1.157 4 G CA 0.133 45.185 45.100 -0.079 0.000 0.945 4 G HN 0.710 nan 8.290 nan 0.000 0.518 5 I N -2.351 118.286 120.570 0.111 0.000 2.954 5 I HA 0.381 4.551 4.170 -0.000 0.000 0.318 5 I C -0.402 175.916 176.117 0.335 0.000 1.497 5 I CA -0.749 60.665 61.300 0.189 0.000 0.835 5 I CB -1.586 36.499 38.000 0.142 0.000 1.721 5 I HN 0.228 nan 8.210 nan 0.000 0.633 6 H N 1.459 120.529 119.070 -0.000 0.000 2.915 6 H HA 0.565 5.121 4.556 0.000 0.000 0.298 6 H C -1.549 173.781 175.328 0.003 0.000 1.516 6 H CA -1.599 54.449 56.048 0.000 0.000 1.480 6 H CB 0.871 30.632 29.762 -0.003 0.000 1.847 6 H HN -0.023 nan 8.280 nan 0.000 0.806 7 P HA 0.057 nan 4.420 nan 0.000 0.253 7 P C 0.594 177.934 177.300 0.067 0.000 1.260 7 P CA 0.522 63.669 63.100 0.079 0.000 0.800 7 P CB 0.412 32.146 31.700 0.056 0.000 1.162 8 K N -1.596 118.847 120.400 0.072 0.000 4.998 8 K HA -0.195 4.125 4.320 -0.000 0.000 0.444 8 K C 0.114 176.729 176.600 0.026 0.000 0.393 8 K CA 1.243 57.550 56.287 0.033 0.000 1.908 8 K CB -1.220 31.295 32.500 0.025 0.000 0.757 8 K HN 0.086 nan 8.250 nan 0.000 0.588 9 L N 0.564 121.811 121.223 0.040 0.000 3.088 9 L HA -0.115 4.225 4.340 -0.000 0.000 0.711 9 L C -1.384 175.513 176.870 0.044 0.000 1.162 9 L CA 0.817 55.680 54.840 0.038 0.000 1.304 9 L CB -1.122 40.942 42.059 0.008 0.000 1.913 9 L HN 0.138 nan 8.230 nan 0.000 0.917 10 V N 6.541 126.499 119.914 0.073 0.000 2.427 10 V HA 0.504 4.624 4.120 -0.000 0.000 0.286 10 V C -1.452 174.736 176.094 0.157 0.000 1.034 10 V CA -1.189 61.169 62.300 0.096 0.000 0.893 10 V CB 1.907 33.768 31.823 0.063 0.000 0.982 10 V HN 0.574 nan 8.190 nan 0.000 0.452 11 P HA 0.155 nan 4.420 nan 0.000 0.266 11 P C -0.638 176.692 177.300 0.050 0.000 1.186 11 P CA 0.309 63.541 63.100 0.219 0.000 0.767 11 P CB 0.767 32.584 31.700 0.194 0.000 0.820 12 A N 2.288 125.091 122.820 -0.028 0.000 2.609 12 A HA 0.682 5.002 4.320 -0.000 0.000 0.291 12 A C -0.688 176.845 177.584 -0.086 0.000 1.096 12 A CA -0.773 51.240 52.037 -0.040 0.000 0.684 12 A CB 1.672 20.668 19.000 -0.007 0.000 1.282 12 A HN 0.641 nan 8.150 nan 0.000 0.412 13 R N 0.592 121.041 120.500 -0.085 0.000 2.514 13 R HA 0.633 4.973 4.340 -0.000 0.000 0.301 13 R C -1.828 174.406 176.300 -0.109 0.000 0.962 13 R CA -0.535 55.505 56.100 -0.100 0.000 0.882 13 R CB 0.625 30.865 30.300 -0.099 0.000 1.143 13 R HN 0.377 nan 8.270 nan 0.000 0.452 14 I N 4.423 124.935 120.570 -0.095 0.000 2.256 14 I HA 0.134 4.304 4.170 -0.000 0.000 0.294 14 I C 0.379 176.433 176.117 -0.105 0.000 1.127 14 I CA -0.472 60.775 61.300 -0.090 0.000 1.247 14 I CB 0.514 38.483 38.000 -0.052 0.000 1.460 14 I HN 0.460 nan 8.210 nan 0.000 0.511 15 I N 5.117 125.582 120.570 -0.174 0.000 2.532 15 I HA -0.041 4.129 4.170 -0.000 0.000 0.302 15 I C 1.061 177.121 176.117 -0.094 0.000 1.176 15 I CA 0.098 61.291 61.300 -0.178 0.000 1.975 15 I CB -0.921 36.864 38.000 -0.358 0.000 1.536 15 I HN 0.575 nan 8.210 nan 0.000 0.919 16 C N 3.740 123.011 119.300 -0.047 0.000 2.865 16 C HA 0.168 4.628 4.460 -0.000 0.000 0.365 16 C C 2.256 177.251 174.990 0.009 0.000 1.330 16 C CA 0.576 59.588 59.018 -0.010 0.000 2.106 16 C CB 0.404 28.139 27.740 -0.007 0.000 2.590 16 C HN 0.912 nan 8.230 nan 0.000 0.754 17 G N 0.042 108.852 108.800 0.018 0.000 2.453 17 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.215 17 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.215 17 G C 0.972 175.874 174.900 0.003 0.000 1.147 17 G CA 0.986 46.098 45.100 0.020 0.000 0.802 17 G HN 1.132 nan 8.290 nan 0.000 0.535 18 C N 0.149 119.447 119.300 -0.003 0.000 2.439 18 C HA 0.677 5.137 4.460 -0.000 0.000 0.411 18 C C 2.049 177.036 174.990 -0.005 0.000 1.337 18 C CA -0.603 58.410 59.018 -0.008 0.000 1.716 18 C CB -1.382 26.353 27.740 -0.008 0.000 2.332 18 C HN 0.899 nan 8.230 nan 0.000 0.594 19 G N 1.849 110.646 108.800 -0.005 0.000 5.186 19 G HA2 -0.461 3.499 3.960 -0.000 0.000 0.291 19 G HA3 -0.461 3.499 3.960 -0.000 0.000 0.291 19 G C 0.433 175.324 174.900 -0.014 0.000 1.394 19 G CA 0.800 45.895 45.100 -0.008 0.000 1.121 19 G HN 1.070 nan 8.290 nan 0.000 0.802 20 N N 0.881 119.574 118.700 -0.010 0.000 1.754 20 N HA 0.058 4.798 4.740 -0.000 0.000 0.295 20 N C -0.083 175.414 175.510 -0.021 0.000 1.315 20 N CA 0.260 53.303 53.050 -0.011 0.000 0.950 20 N CB -0.095 38.391 38.487 -0.002 0.000 1.311 20 N HN 0.410 nan 8.380 nan 0.000 0.479 21 V N 5.887 125.782 119.914 -0.031 0.000 2.353 21 V HA 0.195 4.315 4.120 -0.000 0.000 0.264 21 V C 0.455 176.521 176.094 -0.047 0.000 1.049 21 V CA -0.537 61.735 62.300 -0.047 0.000 0.896 21 V CB 0.460 32.247 31.823 -0.060 0.000 1.025 21 V HN 0.409 nan 8.190 nan 0.000 0.475 22 I N 4.142 124.685 120.570 -0.045 0.000 2.764 22 I HA 0.421 4.591 4.170 -0.000 0.000 0.294 22 I C 0.347 176.423 176.117 -0.069 0.000 1.045 22 I CA 0.139 61.411 61.300 -0.046 0.000 1.340 22 I CB 0.580 38.561 38.000 -0.031 0.000 1.436 22 I HN 0.640 nan 8.210 nan 0.000 0.567 23 E N 2.435 122.584 120.200 -0.084 0.000 2.278 23 E HA 0.607 4.957 4.350 -0.000 0.000 0.272 23 E C -1.020 175.465 176.600 -0.192 0.000 0.890 23 E CA -0.348 55.975 56.400 -0.128 0.000 0.770 23 E CB 1.393 31.018 29.700 -0.126 0.000 1.212 23 E HN 0.867 nan 8.360 nan 0.000 0.415 24 T N 0.097 114.499 114.554 -0.254 0.000 2.631 24 T HA 0.412 4.762 4.350 -0.000 0.000 0.261 24 T C -1.091 173.310 174.700 -0.498 0.000 1.109 24 T CA -0.564 61.276 62.100 -0.433 0.000 1.180 24 T CB 0.205 68.999 68.868 -0.123 0.000 1.756 24 T HN 0.306 nan 8.240 nan 0.000 0.443 25 Y N 0.001 120.301 120.300 -0.000 0.000 2.662 25 Y HA 0.862 5.412 4.550 -0.000 0.000 0.335 25 Y C 1.196 177.099 175.900 0.005 0.000 1.066 25 Y CA -0.138 57.963 58.100 0.002 0.000 1.116 25 Y CB 1.920 40.383 38.460 0.005 0.000 1.308 25 Y HN 1.168 nan 8.280 nan 0.000 0.502 26 S N -1.052 114.762 115.700 0.189 0.000 7.170 26 S HA 0.288 4.758 4.470 -0.000 0.000 0.067 26 S C -0.485 174.164 174.600 0.081 0.000 1.517 26 S CA 0.176 58.440 58.200 0.107 0.000 0.948 26 S CB 0.501 63.745 63.200 0.074 0.000 1.118 26 S HN 1.186 nan 8.310 nan 0.000 0.546 27 T N 0.761 115.353 114.554 0.063 0.000 4.445 27 T HA 0.507 4.857 4.350 -0.000 0.000 0.365 27 T C -2.185 172.541 174.700 0.043 0.000 0.885 27 T CA 0.714 62.845 62.100 0.052 0.000 0.987 27 T CB 0.494 69.390 68.868 0.047 0.000 1.150 27 T HN 1.428 nan 8.240 nan 0.000 0.464 28 K N 5.017 125.440 120.400 0.039 0.000 5.407 28 K HA -0.043 4.277 4.320 -0.000 0.000 0.880 28 K C -2.936 173.675 176.600 0.019 0.000 1.791 28 K CA 0.261 56.568 56.287 0.032 0.000 1.529 28 K CB -0.499 32.025 32.500 0.040 0.000 2.555 28 K HN 0.457 nan 8.250 nan 0.000 0.247 29 P HA 0.009 nan 4.420 nan 0.000 0.286 29 P C -0.724 176.537 177.300 -0.065 0.000 1.577 29 P CA 0.351 63.433 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 0.182 120.358 120.200 -0.040 0.000 3.012 30 E HA 0.212 4.562 4.350 -0.000 0.000 0.228 30 E C -0.632 175.914 176.600 -0.090 0.000 1.184 30 E CA -0.360 56.001 56.400 -0.065 0.000 1.407 30 E CB -0.577 29.197 29.700 0.124 0.000 1.438 30 E HN 0.054 nan 8.360 nan 0.000 0.435 31 I N 2.098 122.546 120.570 -0.203 0.000 2.291 31 I HA 0.105 4.275 4.170 -0.000 0.000 0.292 31 I C -0.632 175.355 176.117 -0.216 0.000 1.064 31 I CA -0.317 60.915 61.300 -0.114 0.000 1.269 31 I CB 0.205 38.163 38.000 -0.070 0.000 1.418 31 I HN 0.224 nan 8.210 nan 0.000 0.485 32 Y N 5.990 126.289 120.300 -0.001 0.000 2.850 32 Y HA 0.388 4.938 4.550 0.000 0.000 0.360 32 Y C 0.575 176.473 175.900 -0.004 0.000 1.174 32 Y CA -0.778 57.320 58.100 -0.004 0.000 1.373 32 Y CB -0.112 38.346 38.460 -0.005 0.000 1.487 32 Y HN 0.261 nan 8.280 nan 0.000 0.553 33 V N 0.570 120.537 119.914 0.090 0.000 3.747 33 V HA -0.094 4.026 4.120 -0.000 0.000 0.299 33 V C 1.057 177.186 176.094 0.058 0.000 1.103 33 V CA 0.415 62.751 62.300 0.061 0.000 1.154 33 V CB 0.817 32.658 31.823 0.030 0.000 1.127 33 V HN 0.425 nan 8.190 nan 0.000 0.482 34 E N -0.921 119.300 120.200 0.034 0.000 2.332 34 E HA 0.379 4.729 4.350 -0.000 0.000 0.202 34 E C -0.503 176.099 176.600 0.003 0.000 0.877 34 E CA 0.432 56.843 56.400 0.018 0.000 0.979 34 E CB 0.924 30.629 29.700 0.009 0.000 0.969 34 E HN 0.430 nan 8.360 nan 0.000 0.495 35 V N -0.467 119.452 119.914 0.007 0.000 3.174 35 V HA 0.297 4.417 4.120 -0.000 0.000 0.280 35 V C -0.452 175.656 176.094 0.023 0.000 1.554 35 V CA -0.632 61.671 62.300 0.004 0.000 1.016 35 V CB 1.544 33.355 31.823 -0.020 0.000 1.197 35 V HN 0.385 nan 8.190 nan 0.000 0.453 36 C N 0.224 119.544 119.300 0.033 0.000 4.405 36 C HA 0.622 5.082 4.460 -0.000 0.000 0.246 36 C C 0.809 175.844 174.990 0.074 0.000 4.244 36 C CA 0.023 59.070 59.018 0.048 0.000 1.736 36 C CB 1.203 28.963 27.740 0.033 0.000 5.064 36 C HN 0.732 nan 8.230 nan 0.000 0.503 37 S N 1.507 117.247 115.700 0.068 0.000 4.120 37 S HA 0.389 4.859 4.470 -0.000 0.000 0.196 37 S C -0.009 174.640 174.600 0.082 0.000 1.447 37 S CA 0.328 58.579 58.200 0.085 0.000 0.939 37 S CB -0.847 62.390 63.200 0.061 0.000 1.496 37 S HN 0.663 nan 8.310 nan 0.000 0.460 38 K N 0.877 121.336 120.400 0.099 0.000 2.887 38 K HA 0.194 4.514 4.320 -0.000 0.000 0.165 38 K C -1.125 175.545 176.600 0.117 0.000 1.121 38 K CA -0.117 56.224 56.287 0.089 0.000 1.128 38 K CB 0.315 32.846 32.500 0.052 0.000 0.763 38 K HN 0.420 nan 8.250 nan 0.000 0.422 39 C N 1.655 121.065 119.300 0.183 0.000 2.949 39 C HA 0.686 5.146 4.460 -0.000 0.000 0.306 39 C C -1.874 173.391 174.990 0.458 0.000 1.045 39 C CA -0.048 59.117 59.018 0.243 0.000 1.414 39 C CB -0.510 27.276 27.740 0.077 0.000 1.854 39 C HN 0.603 nan 8.230 nan 0.000 0.487 40 H N 2.841 122.175 119.070 0.440 0.000 4.662 40 H HA 0.097 4.653 4.556 -0.000 0.000 0.650 40 H C -2.650 172.664 175.328 -0.023 0.000 1.906 40 H CA -0.372 55.716 56.048 0.067 0.000 1.601 40 H CB 0.109 29.901 29.762 0.050 0.000 3.660 40 H HN 0.572 nan 8.280 nan 0.000 0.511 41 P HA 0.548 nan 4.420 nan 0.000 0.279 41 P C -0.624 176.550 177.300 -0.210 0.000 1.282 41 P CA -0.307 62.619 63.100 -0.290 0.000 0.788 41 P CB 0.677 32.286 31.700 -0.151 0.000 1.139 42 F N -4.231 115.726 119.950 0.013 0.000 3.122 42 F HA 0.401 4.928 4.527 -0.000 0.000 0.325 42 F C -0.444 175.372 175.800 0.027 0.000 1.162 42 F CA -1.923 56.121 58.000 0.072 0.000 0.876 42 F CB -0.590 38.523 39.000 0.189 0.000 1.429 42 F HN 0.434 nan 8.300 nan 0.000 0.484 43 Y N 0.128 120.606 120.300 0.298 0.000 2.444 43 Y HA 0.221 4.771 4.550 -0.000 0.000 0.353 43 Y C 0.769 176.747 175.900 0.130 0.000 1.243 43 Y CA -0.739 57.454 58.100 0.154 0.000 1.434 43 Y CB -2.039 36.470 38.460 0.081 0.000 1.272 43 Y HN 1.387 nan 8.280 nan 0.000 0.735 44 T N -2.494 112.174 114.554 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 0.006 0.000 0.992 44 T CA 0.456 62.604 62.100 0.079 0.000 4.076 44 T CB -1.459 67.460 68.868 0.086 0.000 2.302 44 T HN 1.815 nan 8.240 nan 0.000 0.398 45 G N 1.068 109.882 108.800 0.022 0.000 3.251 45 G HA2 0.679 4.639 3.960 -0.000 0.000 0.248 45 G HA3 0.679 4.639 3.960 -0.000 0.000 0.248 45 G C -1.003 173.905 174.900 0.013 0.000 1.320 45 G CA -0.475 44.630 45.100 0.009 0.000 0.982 45 G HN 0.975 nan 8.290 nan 0.000 0.575 46 Q N -1.634 118.175 119.800 0.015 0.000 2.462 46 Q HA 0.627 4.967 4.340 -0.000 0.000 0.285 46 Q C -0.844 175.175 176.000 0.032 0.000 1.035 46 Q CA -0.569 55.248 55.803 0.022 0.000 0.799 46 Q CB 2.156 30.905 28.738 0.018 0.000 1.452 46 Q HN 0.518 nan 8.270 nan 0.000 0.404 47 Q N 0.469 120.295 119.800 0.044 0.000 2.721 47 Q HA 0.627 4.967 4.340 -0.000 0.000 0.359 47 Q C -0.899 175.157 176.000 0.094 0.000 0.707 47 Q CA -0.308 55.535 55.803 0.067 0.000 0.900 47 Q CB 1.923 30.696 28.738 0.057 0.000 1.200 47 Q HN 0.854 nan 8.270 nan 0.000 0.504 48 R N -1.589 118.996 120.500 0.141 0.000 3.973 48 R HA 0.449 4.789 4.340 -0.000 0.000 0.258 48 R C -1.283 175.190 176.300 0.289 0.000 0.905 48 R CA -0.603 55.593 56.100 0.159 0.000 0.726 48 R CB 0.160 30.532 30.300 0.120 0.000 1.854 48 R HN 0.361 nan 8.270 nan 0.000 0.410 49 F N -1.376 118.576 119.950 0.002 0.000 2.177 49 F HA -0.249 4.278 4.527 0.000 0.000 0.339 49 F C 1.480 177.282 175.800 0.002 0.000 1.260 49 F CA 0.750 58.751 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 0.405 nan 8.300 nan 0.000 0.261 50 V N 1.542 121.559 119.914 0.172 0.000 2.214 50 V HA -0.345 3.775 4.120 -0.000 0.000 0.247 50 V C 1.892 178.053 176.094 0.112 0.000 1.051 50 V CA 3.046 65.408 62.300 0.103 0.000 1.003 50 V CB -0.654 31.218 31.823 0.082 0.000 0.635 50 V HN 1.215 nan 8.190 nan 0.000 0.447 51 D N 0.105 120.585 120.400 0.134 0.000 2.550 51 D HA -0.279 4.361 4.640 -0.000 0.000 0.169 51 D C 0.708 177.039 176.300 0.052 0.000 1.466 51 D CA 2.015 56.064 54.000 0.082 0.000 1.315 51 D CB -2.149 38.694 40.800 0.072 0.000 1.201 51 D HN 0.715 nan 8.370 nan 0.000 0.420 52 T N -2.156 112.427 114.554 0.049 0.000 2.992 52 T HA 0.561 4.911 4.350 -0.000 0.000 0.299 52 T C -0.237 174.480 174.700 0.029 0.000 1.027 52 T CA -0.400 61.719 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 1.503 121.719 120.200 0.026 0.000 2.388 53 E HA 0.371 4.721 4.350 -0.000 0.000 0.289 53 E C 0.602 177.212 176.600 0.017 0.000 0.944 53 E CA -0.530 55.884 56.400 0.022 0.000 0.792 53 E CB 1.432 31.148 29.700 0.028 0.000 1.239 53 E HN 0.551 nan 8.360 nan 0.000 0.412 54 G N 2.354 111.162 108.800 0.014 0.000 2.494 54 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 54 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 54 G C 0.612 175.518 174.900 0.010 0.000 1.140 54 G CA 0.166 45.273 45.100 0.011 0.000 0.801 54 G HN 0.327 nan 8.290 nan 0.000 0.536 55 R N 0.816 121.323 120.500 0.012 0.000 4.306 55 R HA 0.457 4.797 4.340 -0.000 0.000 0.266 55 R C 0.310 176.619 176.300 0.014 0.000 1.624 55 R CA -0.226 55.881 56.100 0.011 0.000 1.487 55 R CB 0.298 30.604 30.300 0.011 0.000 1.441 55 R HN 0.021 nan 8.270 nan 0.000 0.750 56 V N -0.482 119.440 119.914 0.014 0.000 3.380 56 V HA -0.047 4.073 4.120 -0.000 0.000 0.268 56 V C 0.709 176.810 176.094 0.012 0.000 1.168 56 V CA 1.029 63.339 62.300 0.015 0.000 1.156 56 V CB -0.786 31.045 31.823 0.013 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