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 2xtg_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 0.000 175.996 176.300 -0.506 0.000 1.140 1 M CA 0.000 55.167 55.300 -0.222 0.000 0.988 1 M CB 0.000 32.536 32.600 -0.106 0.000 1.302 2 K N 0.815 120.974 120.400 -0.401 0.000 3.736 2 K HA 0.471 4.791 4.320 -0.000 0.000 0.223 2 K C 1.070 177.494 176.600 -0.293 0.000 1.121 2 K CA 0.031 56.145 56.287 -0.289 0.000 1.731 2 K CB -0.267 32.156 32.500 -0.128 0.000 2.462 2 K HN 0.189 nan 8.250 nan 0.000 0.657 3 E N -0.780 119.362 120.200 -0.097 0.000 4.537 3 E HA -0.273 4.077 4.350 -0.000 0.000 0.247 3 E C 0.432 177.033 176.600 0.002 0.000 0.792 3 E CA 1.762 58.159 56.400 -0.005 0.000 1.356 3 E CB -1.307 28.457 29.700 0.106 0.000 1.709 3 E HN 0.846 nan 8.360 nan 0.000 0.385 4 G N 1.093 109.872 108.800 -0.034 0.000 2.203 4 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.231 4 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.231 4 G C 0.264 175.195 174.900 0.051 0.000 1.058 4 G CA 0.349 45.447 45.100 -0.002 0.000 0.781 4 G HN 0.667 nan 8.290 nan 0.000 0.496 5 I N -3.170 117.481 120.570 0.135 0.000 2.698 5 I HA 0.341 4.511 4.170 -0.000 0.000 0.307 5 I C -0.503 175.787 176.117 0.289 0.000 1.659 5 I CA -1.072 60.322 61.300 0.157 0.000 0.769 5 I CB -1.412 36.650 38.000 0.104 0.000 1.928 5 I HN 0.274 nan 8.210 nan 0.000 0.550 6 H N 1.618 120.686 119.070 -0.003 0.000 2.960 6 H HA 0.562 5.118 4.556 -0.000 0.000 0.302 6 H C -1.519 173.808 175.328 -0.001 0.000 1.515 6 H CA -1.504 54.542 56.048 -0.003 0.000 1.431 6 H CB 1.034 30.793 29.762 -0.005 0.000 1.890 6 H HN 0.028 nan 8.280 nan 0.000 0.762 7 P HA -0.146 nan 4.420 nan 0.000 0.219 7 P C 0.931 178.269 177.300 0.064 0.000 1.150 7 P CA 1.525 64.667 63.100 0.070 0.000 0.814 7 P CB 0.433 32.162 31.700 0.048 0.000 0.787 8 K N -3.027 117.418 120.400 0.076 0.000 2.925 8 K HA -0.151 4.169 4.320 -0.000 0.000 0.386 8 K C 0.116 176.730 176.600 0.023 0.000 0.550 8 K CA 1.127 57.436 56.287 0.037 0.000 1.700 8 K CB -1.281 31.233 32.500 0.024 0.000 0.970 8 K HN 0.087 nan 8.250 nan 0.000 0.445 9 L N -0.926 120.317 121.223 0.034 0.000 0.625 9 L HA -0.004 4.336 4.340 -0.000 0.000 0.356 9 L C -0.700 176.202 176.870 0.054 0.000 0.948 9 L CA 1.103 55.965 54.840 0.038 0.000 1.223 9 L CB -1.044 41.023 42.059 0.014 0.000 0.081 9 L HN 0.924 nan 8.230 nan 0.000 0.097 10 V N 1.373 121.344 119.914 0.096 0.000 2.934 10 V HA 0.517 4.637 4.120 -0.000 0.000 0.256 10 V C -2.659 173.540 176.094 0.176 0.000 1.791 10 V CA -0.649 61.723 62.300 0.121 0.000 0.927 10 V CB 2.366 34.226 31.823 0.061 0.000 1.354 10 V HN 0.807 nan 8.190 nan 0.000 0.455 11 P HA 0.633 nan 4.420 nan 0.000 0.271 11 P C -0.632 176.618 177.300 -0.082 0.000 1.216 11 P CA 0.400 63.481 63.100 -0.031 0.000 0.776 11 P CB 1.626 33.277 31.700 -0.082 0.000 0.881 12 A N 3.197 125.928 122.820 -0.148 0.000 2.557 12 A HA 0.780 5.100 4.320 -0.000 0.000 0.292 12 A C -0.891 176.628 177.584 -0.109 0.000 1.139 12 A CA -0.786 51.195 52.037 -0.095 0.000 0.665 12 A CB 1.651 20.620 19.000 -0.051 0.000 1.285 12 A HN 0.674 nan 8.150 nan 0.000 0.433 13 R N -0.512 119.940 120.500 -0.081 0.000 2.836 13 R HA 0.862 5.202 4.340 -0.000 0.000 0.269 13 R C -1.810 174.455 176.300 -0.059 0.000 1.010 13 R CA -0.617 55.441 56.100 -0.070 0.000 0.930 13 R CB 1.109 31.372 30.300 -0.061 0.000 1.218 13 R HN 0.469 nan 8.270 nan 0.000 0.473 14 I N 0.945 121.490 120.570 -0.042 0.000 2.846 14 I HA 0.421 4.591 4.170 -0.000 0.000 0.307 14 I C -0.419 175.693 176.117 -0.008 0.000 1.053 14 I CA -1.098 60.184 61.300 -0.029 0.000 1.050 14 I CB 2.104 40.095 38.000 -0.014 0.000 1.239 14 I HN 0.456 nan 8.210 nan 0.000 0.439 15 I N 3.424 123.999 120.570 0.009 0.000 2.420 15 I HA 0.243 4.413 4.170 -0.000 0.000 0.282 15 I C -0.073 176.076 176.117 0.054 0.000 1.019 15 I CA -0.372 60.952 61.300 0.040 0.000 1.130 15 I CB 1.137 39.185 38.000 0.080 0.000 1.262 15 I HN 0.644 nan 8.210 nan 0.000 0.454 16 C N 4.458 123.786 119.300 0.045 0.000 2.396 16 C HA 0.610 5.070 4.460 -0.000 0.000 0.359 16 C C 1.969 176.995 174.990 0.061 0.000 1.307 16 C CA 0.055 59.106 59.018 0.054 0.000 2.392 16 C CB 1.037 28.805 27.740 0.048 0.000 2.245 16 C HN 0.977 nan 8.230 nan 0.000 0.615 17 G N -0.234 108.608 108.800 0.070 0.000 2.813 17 G HA2 0.094 4.054 3.960 -0.000 0.000 0.209 17 G HA3 0.094 4.054 3.960 -0.000 0.000 0.209 17 G C 0.532 175.468 174.900 0.059 0.000 1.150 17 G CA 0.973 46.115 45.100 0.069 0.000 0.785 17 G HN 1.286 nan 8.290 nan 0.000 0.535 18 C N -1.705 117.629 119.300 0.057 0.000 3.445 18 C HA 0.777 5.237 4.460 -0.000 0.000 0.213 18 C C 1.377 176.386 174.990 0.031 0.000 1.319 18 C CA -0.550 58.494 59.018 0.043 0.000 1.402 18 C CB -0.237 27.534 27.740 0.051 0.000 1.819 18 C HN 1.031 nan 8.230 nan 0.000 0.491 19 G N 2.588 111.404 108.800 0.027 0.000 4.026 19 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.309 19 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.309 19 G C 0.228 175.140 174.900 0.020 0.000 1.411 19 G CA 0.610 45.722 45.100 0.020 0.000 1.037 19 G HN 1.300 nan 8.290 nan 0.000 0.687 20 N N 0.165 118.876 118.700 0.018 0.000 1.545 20 N HA 0.020 4.760 4.740 -0.000 0.000 0.377 20 N C -0.669 174.851 175.510 0.017 0.000 1.173 20 N CA 0.673 53.733 53.050 0.017 0.000 0.786 20 N CB -0.112 38.389 38.487 0.024 0.000 0.999 20 N HN 0.724 nan 8.380 nan 0.000 0.543 21 V N 6.128 126.048 119.914 0.009 0.000 2.439 21 V HA 0.282 4.402 4.120 -0.000 0.000 0.277 21 V C 0.257 176.348 176.094 -0.005 0.000 1.008 21 V CA -0.636 61.667 62.300 0.004 0.000 0.846 21 V CB 1.070 32.894 31.823 0.002 0.000 1.031 21 V HN 0.438 nan 8.190 nan 0.000 0.441 22 I N 3.108 123.676 120.570 -0.004 0.000 3.194 22 I HA 0.238 4.408 4.170 -0.000 0.000 0.283 22 I C 0.592 176.693 176.117 -0.028 0.000 1.199 22 I CA 0.642 61.935 61.300 -0.011 0.000 1.328 22 I CB 0.428 38.426 38.000 -0.002 0.000 1.404 22 I HN 0.691 nan 8.210 nan 0.000 0.618 23 E N 2.433 122.608 120.200 -0.041 0.000 2.294 23 E HA 0.468 4.818 4.350 -0.000 0.000 0.272 23 E C -1.060 175.477 176.600 -0.106 0.000 0.896 23 E CA -0.400 55.953 56.400 -0.079 0.000 0.802 23 E CB 1.250 30.896 29.700 -0.091 0.000 1.267 23 E HN 0.797 nan 8.360 nan 0.000 0.406 24 T N 0.574 115.050 114.554 -0.131 0.000 2.605 24 T HA 0.445 4.795 4.350 -0.000 0.000 0.216 24 T C -0.855 173.682 174.700 -0.271 0.000 0.812 24 T CA -0.392 61.619 62.100 -0.148 0.000 1.352 24 T CB 0.304 69.197 68.868 0.041 0.000 1.694 24 T HN 0.334 nan 8.240 nan 0.000 0.440 25 Y N 0.139 120.435 120.300 -0.007 0.000 2.665 25 Y HA 0.830 5.380 4.550 -0.000 0.000 0.336 25 Y C 0.759 176.654 175.900 -0.008 0.000 1.085 25 Y CA 0.160 58.255 58.100 -0.008 0.000 1.096 25 Y CB 2.073 40.529 38.460 -0.005 0.000 1.301 25 Y HN 1.290 nan 8.280 nan 0.000 0.493 26 S N -1.059 114.748 115.700 0.177 0.000 3.309 26 S HA 0.188 4.658 4.470 -0.000 0.000 0.287 26 S C -1.214 173.424 174.600 0.063 0.000 1.232 26 S CA -0.391 57.862 58.200 0.087 0.000 1.696 26 S CB 0.477 63.709 63.200 0.052 0.000 1.327 26 S HN 0.959 nan 8.310 nan 0.000 0.319 27 T N 0.688 115.262 114.554 0.033 0.000 2.841 27 T HA 0.678 5.028 4.350 -0.000 0.000 0.285 27 T C -1.323 173.376 174.700 -0.002 0.000 0.991 27 T CA 0.653 62.765 62.100 0.020 0.000 0.966 27 T CB 0.691 69.571 68.868 0.020 0.000 0.962 27 T HN 1.582 nan 8.240 nan 0.000 0.438 28 K N 5.003 125.397 120.400 -0.011 0.000 4.722 28 K HA -0.053 4.267 4.320 -0.000 0.000 0.810 28 K C -2.638 173.927 176.600 -0.059 0.000 1.314 28 K CA 0.292 56.557 56.287 -0.036 0.000 1.472 28 K CB -0.842 31.631 32.500 -0.045 0.000 2.438 28 K HN 0.472 nan 8.250 nan 0.000 0.298 29 P HA -0.161 nan 4.420 nan 0.000 0.222 29 P C -0.663 176.580 177.300 -0.095 0.000 1.142 29 P CA 1.200 64.263 63.100 -0.062 0.000 0.788 29 P CB 0.168 31.841 31.700 -0.046 0.000 0.767 30 E N -0.477 119.642 120.200 -0.135 0.000 2.113 30 E HA 0.449 4.799 4.350 -0.000 0.000 0.273 30 E C -0.685 175.678 176.600 -0.394 0.000 0.924 30 E CA -0.291 55.974 56.400 -0.224 0.000 0.764 30 E CB 0.785 30.341 29.700 -0.239 0.000 1.104 30 E HN -0.071 nan 8.360 nan 0.000 0.406 31 I N 3.976 124.336 120.570 -0.350 0.000 2.517 31 I HA 0.150 4.320 4.170 -0.000 0.000 0.280 31 I C -1.398 174.576 176.117 -0.238 0.000 1.061 31 I CA -0.686 60.401 61.300 -0.355 0.000 1.091 31 I CB 0.698 38.603 38.000 -0.157 0.000 1.205 31 I HN 0.409 nan 8.210 nan 0.000 0.459 32 Y N 6.236 126.541 120.300 0.009 0.000 2.724 32 Y HA 0.590 5.140 4.550 -0.000 0.000 0.332 32 Y C 0.045 175.954 175.900 0.014 0.000 1.276 32 Y CA -1.480 56.626 58.100 0.011 0.000 1.597 32 Y CB -0.696 37.769 38.460 0.009 0.000 1.584 32 Y HN 0.122 nan 8.280 nan 0.000 0.478 33 V N 2.945 122.950 119.914 0.151 0.000 2.686 33 V HA 0.083 4.203 4.120 -0.000 0.000 0.295 33 V C 0.948 177.102 176.094 0.100 0.000 1.057 33 V CA -0.215 62.151 62.300 0.109 0.000 1.012 33 V CB 1.582 33.443 31.823 0.064 0.000 1.006 33 V HN 0.567 nan 8.190 nan 0.000 0.477 34 E N 2.499 122.751 120.200 0.087 0.000 2.001 34 E HA -0.031 4.319 4.350 -0.000 0.000 0.195 34 E C 0.020 176.673 176.600 0.088 0.000 1.002 34 E CA 1.174 57.623 56.400 0.082 0.000 0.819 34 E CB -0.019 29.726 29.700 0.074 0.000 0.769 34 E HN 0.491 nan 8.360 nan 0.000 0.454 35 V N -0.290 119.673 119.914 0.082 0.000 2.971 35 V HA 0.350 4.470 4.120 -0.000 0.000 0.309 35 V C 0.100 176.238 176.094 0.074 0.000 1.130 35 V CA -0.811 61.545 62.300 0.094 0.000 0.964 35 V CB 1.718 33.611 31.823 0.118 0.000 1.029 35 V HN 0.531 nan 8.190 nan 0.000 0.427 36 C N 0.739 120.085 119.300 0.076 0.000 3.319 36 C HA 0.798 5.258 4.460 -0.000 0.000 0.344 36 C C 0.493 175.523 174.990 0.066 0.000 3.068 36 C CA -0.694 58.359 59.018 0.059 0.000 1.790 36 C CB 1.234 29.002 27.740 0.047 0.000 3.186 36 C HN 0.716 nan 8.230 nan 0.000 0.483 37 S N 0.896 116.627 115.700 0.052 0.000 2.475 37 S HA 0.592 5.062 4.470 -0.000 0.000 0.281 37 S C -0.148 174.480 174.600 0.047 0.000 1.198 37 S CA -0.019 58.213 58.200 0.054 0.000 1.063 37 S CB 0.554 63.778 63.200 0.040 0.000 0.972 37 S HN 0.802 nan 8.310 nan 0.000 0.486 38 K N 1.566 121.997 120.400 0.051 0.000 3.178 38 K HA 0.035 4.355 4.320 -0.000 0.000 0.100 38 K C -0.919 175.667 176.600 -0.023 0.000 0.961 38 K CA -0.095 56.203 56.287 0.017 0.000 0.993 38 K CB -0.933 31.579 32.500 0.019 0.000 0.762 38 K HN 0.622 nan 8.250 nan 0.000 0.333 39 C N 2.693 122.003 119.300 0.018 0.000 3.025 39 C HA 0.425 4.885 4.460 -0.000 0.000 0.547 39 C C -0.778 173.953 174.990 -0.432 0.000 1.058 39 C CA 0.263 59.316 59.018 0.060 0.000 1.164 39 C CB -1.727 26.205 27.740 0.320 0.000 1.405 39 C HN 0.485 nan 8.230 nan 0.000 0.610 40 H N 0.872 119.323 119.070 -1.033 0.000 4.810 40 H HA 0.098 4.654 4.556 -0.000 0.000 0.678 40 H C -2.718 172.265 175.328 -0.575 0.000 1.936 40 H CA -0.607 54.725 56.048 -1.194 0.000 1.575 40 H CB 0.339 29.783 29.762 -0.529 0.000 3.692 40 H HN 0.340 nan 8.280 nan 0.000 0.505 41 P HA 0.531 nan 4.420 nan 0.000 0.282 41 P C -0.662 176.391 177.300 -0.410 0.000 1.287 41 P CA -0.337 62.460 63.100 -0.505 0.000 0.792 41 P CB 0.831 32.489 31.700 -0.069 0.000 1.163 42 F N -3.562 116.418 119.950 0.050 0.000 3.090 42 F HA 0.406 4.933 4.527 0.000 0.000 0.324 42 F C -0.275 175.618 175.800 0.154 0.000 1.189 42 F CA -2.088 55.995 58.000 0.137 0.000 0.907 42 F CB -1.244 37.865 39.000 0.182 0.000 1.445 42 F HN 0.537 nan 8.300 nan 0.000 0.500 43 Y N -0.078 120.353 120.300 0.219 0.000 3.133 43 Y HA -0.148 4.402 4.550 -0.000 0.000 0.356 43 Y C 0.695 176.608 175.900 0.020 0.000 1.182 43 Y CA -0.343 57.799 58.100 0.070 0.000 1.315 43 Y CB -2.321 36.139 38.460 -0.001 0.000 1.115 43 Y HN 1.446 nan 8.280 nan 0.000 0.634 44 T N -0.961 113.592 114.554 -0.001 0.000 2.481 44 T HA 0.064 4.414 4.350 -0.000 0.000 0.199 44 T C 0.715 175.305 174.700 -0.183 0.000 1.014 44 T CA 0.388 62.467 62.100 -0.036 0.000 1.179 44 T CB -0.787 68.175 68.868 0.156 0.000 0.990 44 T HN 1.757 nan 8.240 nan 0.000 0.431 45 G N 2.710 111.452 108.800 -0.096 0.000 2.661 45 G HA2 0.425 4.385 3.960 -0.000 0.000 0.292 45 G HA3 0.425 4.385 3.960 -0.000 0.000 0.292 45 G C -0.195 174.659 174.900 -0.076 0.000 0.781 45 G CA -0.295 44.749 45.100 -0.093 0.000 1.860 45 G HN 1.068 nan 8.290 nan 0.000 0.512 46 Q N 0.071 119.807 119.800 -0.106 0.000 2.574 46 Q HA 0.325 4.665 4.340 -0.000 0.000 0.265 46 Q C -0.987 174.970 176.000 -0.071 0.000 0.975 46 Q CA -0.566 55.199 55.803 -0.063 0.000 0.923 46 Q CB 1.373 30.095 28.738 -0.026 0.000 1.518 46 Q HN 0.447 nan 8.270 nan 0.000 0.401 47 Q N 1.380 121.162 119.800 -0.030 0.000 3.177 47 Q HA 0.658 4.998 4.340 -0.000 0.000 0.339 47 Q C -1.307 174.719 176.000 0.043 0.000 0.912 47 Q CA -0.643 55.153 55.803 -0.012 0.000 0.818 47 Q CB 2.116 30.843 28.738 -0.018 0.000 1.448 47 Q HN 0.673 nan 8.270 nan 0.000 0.489 48 R N 0.380 120.937 120.500 0.095 0.000 2.754 48 R HA 0.370 4.710 4.340 -0.000 0.000 0.244 48 R C -2.148 174.396 176.300 0.407 0.000 1.173 48 R CA 0.001 56.206 56.100 0.176 0.000 0.840 48 R CB -0.115 30.282 30.300 0.162 0.000 1.440 48 R HN 0.432 nan 8.270 nan 0.000 0.338 49 F N 1.708 121.657 119.950 -0.002 0.000 2.740 49 F HA 0.189 4.716 4.527 -0.000 0.000 0.312 49 F C 0.815 176.614 175.800 -0.000 0.000 1.121 49 F CA -0.513 57.487 58.000 0.000 0.000 0.977 49 F CB 1.393 40.394 39.000 0.002 0.000 1.265 49 F HN 0.028 nan 8.300 nan 0.000 0.443 50 V N 1.897 121.781 119.914 -0.049 0.000 2.310 50 V HA -0.224 3.896 4.120 -0.000 0.000 0.196 50 V C 1.438 177.565 176.094 0.054 0.000 0.880 50 V CA 2.612 64.888 62.300 -0.040 0.000 1.020 50 V CB -0.297 31.445 31.823 -0.136 0.000 0.671 50 V HN 1.124 nan 8.190 nan 0.000 0.510 51 D N -2.293 118.149 120.400 0.069 0.000 2.075 51 D HA -0.230 4.410 4.640 -0.000 0.000 0.168 51 D C 1.196 177.520 176.300 0.040 0.000 1.113 51 D CA 1.863 55.908 54.000 0.075 0.000 1.082 51 D CB -1.914 38.933 40.800 0.079 0.000 1.171 51 D HN 0.711 nan 8.370 nan 0.000 0.531 52 T N -2.045 112.523 114.554 0.022 0.000 2.904 52 T HA 0.051 4.401 4.350 -0.000 0.000 0.267 52 T C 0.790 175.495 174.700 0.008 0.000 1.059 52 T CA 0.980 63.087 62.100 0.012 0.000 1.137 52 T CB 0.104 68.974 68.868 0.003 0.000 0.879 52 T HN 0.203 nan 8.240 nan 0.000 0.467 53 E N 1.540 121.743 120.200 0.005 0.000 2.227 53 E HA 0.517 4.867 4.350 -0.000 0.000 0.282 53 E C 0.000 176.604 176.600 0.007 0.000 1.015 53 E CA -0.318 56.083 56.400 0.002 0.000 0.823 53 E CB 1.459 31.153 29.700 -0.009 0.000 1.081 53 E HN 0.455 nan 8.360 nan 0.000 0.396 54 G N 2.654 111.457 108.800 0.005 0.000 4.975 54 G HA2 0.264 4.224 3.960 -0.000 0.000 0.312 54 G HA3 0.264 4.224 3.960 -0.000 0.000 0.312 54 G C 0.109 175.012 174.900 0.005 0.000 1.425 54 G CA -0.544 44.560 45.100 0.007 0.000 1.076 54 G HN 0.266 nan 8.290 nan 0.000 0.586 55 R N 0.023 120.525 120.500 0.002 0.000 2.727 55 R HA 0.291 4.631 4.340 -0.000 0.000 0.410 55 R C -0.197 176.104 176.300 0.002 0.000 1.101 55 R CA -0.327 55.774 56.100 0.001 0.000 1.045 55 R CB 0.998 31.297 30.300 -0.002 0.000 1.380 55 R HN 0.092 nan 8.270 nan 0.000 0.587 56 V N 1.068 120.986 119.914 0.006 0.000 2.370 56 V HA 0.327 4.447 4.120 -0.000 0.000 0.279 56 V C -0.302 175.798 176.094 0.010 0.000 1.280 56 V CA -0.235 62.071 62.300 0.009 0.000 1.392 56 V CB -0.339 31.493 31.823 0.014 0.000 1.464 56 V HN 0.459 nan 8.190 nan 0.000 0.525 57 E N 0.000 120.204 120.200 0.007 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 29.705 29.700 0.008 0.000 0.812 57 E HN 0.000 nan 8.360 nan 0.000 0.440