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 2hgj_1_2 DATA FIRST_RESID 2 DATA SEQUENCE PRLKVKLVKS PIGYPKDQKA ALKALGLRRL QQERVLEDTP AIRGNVEKVA DATA SEQUENCE HLVRVEVVE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.301 177.300 0.002 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.702 31.700 0.003 0.000 0.726 3 R N 1.459 121.960 120.500 0.002 0.000 2.287 3 R HA 0.533 4.873 4.340 -0.000 0.000 0.316 3 R C -1.061 175.240 176.300 0.003 0.000 1.050 3 R CA -0.494 55.608 56.100 0.002 0.000 0.983 3 R CB 0.642 30.943 30.300 0.002 0.000 1.140 3 R HN 0.502 nan 8.270 nan 0.000 0.528 4 L N 4.082 125.307 121.223 0.003 0.000 2.334 4 L HA 0.554 4.894 4.340 -0.000 0.000 0.276 4 L C -0.992 175.880 176.870 0.003 0.000 1.014 4 L CA -0.716 54.126 54.840 0.004 0.000 0.815 4 L CB 1.361 43.423 42.059 0.005 0.000 1.268 4 L HN 0.443 nan 8.230 nan 0.000 0.428 5 K N 3.290 123.692 120.400 0.003 0.000 2.399 5 K HA 0.855 5.175 4.320 -0.000 0.000 0.260 5 K C -1.614 174.988 176.600 0.003 0.000 1.049 5 K CA -0.811 55.477 56.287 0.003 0.000 0.890 5 K CB 1.906 34.407 32.500 0.002 0.000 1.430 5 K HN 0.271 nan 8.250 nan 0.000 0.459 6 V N -0.492 119.423 119.914 0.003 0.000 3.120 6 V HA 0.461 4.581 4.120 -0.000 0.000 0.303 6 V C -1.553 174.541 176.094 0.001 0.000 1.238 6 V CA -0.920 61.382 62.300 0.003 0.000 1.008 6 V CB 2.385 34.210 31.823 0.003 0.000 1.064 6 V HN 0.779 nan 8.190 nan 0.000 0.434 7 K N 3.046 123.447 120.400 0.000 0.000 2.263 7 K HA 0.451 4.771 4.320 -0.000 0.000 0.272 7 K C -0.612 175.985 176.600 -0.004 0.000 1.033 7 K CA -0.438 55.848 56.287 -0.001 0.000 0.884 7 K CB 0.901 33.400 32.500 -0.001 0.000 1.107 7 K HN 0.546 nan 8.250 nan 0.000 0.460 8 L N 7.512 128.732 121.223 -0.006 0.000 2.654 8 L HA 0.003 4.343 4.340 -0.000 0.000 0.271 8 L C 0.502 177.363 176.870 -0.014 0.000 1.169 8 L CA 0.608 55.442 54.840 -0.010 0.000 0.947 8 L CB -0.448 41.607 42.059 -0.006 0.000 1.232 8 L HN 0.743 nan 8.230 nan 0.000 0.486 9 V N 4.821 124.722 119.914 -0.022 0.000 4.522 9 V HA 0.569 4.689 4.120 -0.000 0.000 0.153 9 V C 0.416 176.488 176.094 -0.037 0.000 1.321 9 V CA -0.295 61.990 62.300 -0.024 0.000 1.373 9 V CB 0.320 32.132 31.823 -0.019 0.000 1.448 9 V HN 0.851 nan 8.190 nan 0.000 0.403 10 K N -1.730 118.638 120.400 -0.054 0.000 2.642 10 K HA 0.532 4.852 4.320 -0.000 0.000 0.290 10 K C -1.283 175.257 176.600 -0.100 0.000 1.006 10 K CA 0.215 56.459 56.287 -0.071 0.000 0.869 10 K CB 1.889 34.354 32.500 -0.058 0.000 1.499 10 K HN 0.966 nan 8.250 nan 0.000 0.403 11 S N 1.336 116.954 115.700 -0.137 0.000 4.602 11 S HA 0.071 4.541 4.470 -0.000 0.000 0.046 11 S C -2.671 171.656 174.600 -0.455 0.000 0.861 11 S CA -0.507 57.582 58.200 -0.185 0.000 0.879 11 S CB 0.063 63.202 63.200 -0.101 0.000 0.507 11 S HN 0.501 nan 8.310 nan 0.000 0.792 12 P HA 0.232 nan 4.420 nan 0.000 0.255 12 P C 1.507 178.091 177.300 -1.193 0.000 1.248 12 P CA -0.228 62.157 63.100 -1.192 0.000 0.807 12 P CB 0.152 31.632 31.700 -0.366 0.000 1.150 13 I N 0.590 120.796 120.570 -0.606 0.000 2.951 13 I HA 0.145 4.315 4.170 -0.000 0.000 0.203 13 I C 0.919 176.860 176.117 -0.294 0.000 1.047 13 I CA 0.748 61.862 61.300 -0.309 0.000 1.399 13 I CB -0.772 37.135 38.000 -0.154 0.000 1.246 13 I HN -0.127 nan 8.210 nan 0.000 0.411 14 G N 1.555 110.276 108.800 -0.132 0.000 2.428 14 G HA2 0.325 4.285 3.960 -0.000 0.000 0.293 14 G HA3 0.325 4.285 3.960 -0.000 0.000 0.293 14 G C -1.222 173.771 174.900 0.154 0.000 1.059 14 G CA 0.051 45.167 45.100 0.027 0.000 1.194 14 G HN 0.491 nan 8.290 nan 0.000 0.435 15 Y N 0.637 120.954 120.300 0.030 0.000 2.558 15 Y HA 0.645 5.195 4.550 0.000 0.000 0.333 15 Y C -3.072 172.845 175.900 0.029 0.000 1.125 15 Y CA -4.740 53.384 58.100 0.040 0.000 1.039 15 Y CB 0.624 39.100 38.460 0.027 0.000 1.331 15 Y HN 0.278 nan 8.280 nan 0.000 0.456 16 P HA 0.059 nan 4.420 nan 0.000 0.276 16 P C 0.690 177.912 177.300 -0.131 0.000 1.253 16 P CA -0.148 62.941 63.100 -0.019 0.000 0.766 16 P CB 2.045 33.759 31.700 0.023 0.000 0.845 17 K N 4.863 125.188 120.400 -0.124 0.000 1.976 17 K HA -0.273 4.047 4.320 -0.000 0.000 0.233 17 K C 1.304 177.829 176.600 -0.125 0.000 1.012 17 K CA 3.042 59.245 56.287 -0.141 0.000 1.049 17 K CB -1.181 31.273 32.500 -0.077 0.000 0.722 17 K HN 0.586 nan 8.250 nan 0.000 0.465 18 D N 0.031 120.388 120.400 -0.073 0.000 2.248 18 D HA -0.265 4.375 4.640 -0.000 0.000 0.191 18 D C 1.910 178.174 176.300 -0.061 0.000 1.013 18 D CA 2.259 56.226 54.000 -0.054 0.000 0.883 18 D CB -0.699 40.083 40.800 -0.031 0.000 0.915 18 D HN 0.406 nan 8.370 nan 0.000 0.448 19 Q N 0.687 120.446 119.800 -0.068 0.000 2.046 19 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 19 Q C 1.810 177.745 176.000 -0.108 0.000 0.975 19 Q CA 1.840 57.610 55.803 -0.056 0.000 0.836 19 Q CB -0.261 28.470 28.738 -0.013 0.000 0.896 19 Q HN 0.289 nan 8.270 nan 0.000 0.428 20 K N 0.328 120.594 120.400 -0.224 0.000 2.089 20 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 20 K C 1.921 178.441 176.600 -0.134 0.000 1.048 20 K CA 1.554 57.675 56.287 -0.277 0.000 0.926 20 K CB -0.738 31.509 32.500 -0.421 0.000 0.714 20 K HN 0.335 nan 8.250 nan 0.000 0.448 21 A N 1.104 123.860 122.820 -0.106 0.000 1.841 21 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 21 A C 2.414 179.972 177.584 -0.043 0.000 1.199 21 A CA 2.380 54.379 52.037 -0.063 0.000 0.621 21 A CB -1.358 17.611 19.000 -0.052 0.000 0.835 21 A HN 0.326 nan 8.150 nan 0.000 0.445 22 A N -0.782 122.017 122.820 -0.036 0.000 1.903 22 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 22 A C 2.041 179.614 177.584 -0.019 0.000 1.191 22 A CA 2.067 54.092 52.037 -0.020 0.000 0.638 22 A CB -0.758 18.236 19.000 -0.010 0.000 0.823 22 A HN 0.435 nan 8.150 nan 0.000 0.451 23 L N -0.327 120.881 121.223 -0.026 0.000 1.941 23 L HA -0.242 4.098 4.340 -0.000 0.000 0.224 23 L C 2.437 179.299 176.870 -0.014 0.000 1.081 23 L CA 2.533 57.362 54.840 -0.018 0.000 0.784 23 L CB -0.962 41.085 42.059 -0.021 0.000 0.894 23 L HN 0.383 nan 8.230 nan 0.000 0.436 24 K N -1.032 119.356 120.400 -0.020 0.000 2.160 24 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 24 K C 2.031 178.625 176.600 -0.011 0.000 1.047 24 K CA 1.226 57.505 56.287 -0.013 0.000 0.930 24 K CB -0.366 32.124 32.500 -0.018 0.000 0.720 24 K HN 0.415 nan 8.250 nan 0.000 0.450 25 A N 1.542 124.354 122.820 -0.014 0.000 1.859 25 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 25 A C 1.947 179.527 177.584 -0.006 0.000 1.198 25 A CA 1.494 53.525 52.037 -0.010 0.000 0.629 25 A CB -0.632 18.362 19.000 -0.010 0.000 0.830 25 A HN 0.102 nan 8.150 nan 0.000 0.446 26 L N -1.718 119.502 121.223 -0.005 0.000 2.081 26 L HA -0.004 4.336 4.340 -0.000 0.000 0.212 26 L C 1.980 178.849 176.870 -0.002 0.000 1.080 26 L CA 2.132 56.971 54.840 -0.003 0.000 0.754 26 L CB -2.345 39.713 42.059 -0.002 0.000 0.893 26 L HN 0.771 nan 8.230 nan 0.000 0.433 27 G N -2.028 106.771 108.800 -0.003 0.000 1.649 27 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.099 27 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.099 27 G C -0.289 174.612 174.900 0.001 0.000 1.449 27 G CA -0.293 44.806 45.100 -0.001 0.000 1.238 27 G HN 0.165 nan 8.290 nan 0.000 0.398 28 L N -0.486 120.738 121.223 0.002 0.000 0.585 28 L HA -0.021 4.319 4.340 -0.000 0.000 0.356 28 L C 0.481 177.356 176.870 0.009 0.000 0.973 28 L CA 0.826 55.669 54.840 0.005 0.000 1.223 28 L CB -0.700 41.363 42.059 0.007 0.000 0.012 28 L HN 1.413 nan 8.230 nan 0.000 0.091 29 R N -0.121 120.386 120.500 0.012 0.000 4.027 29 R HA -0.006 4.334 4.340 -0.000 0.000 0.221 29 R C 0.096 176.401 176.300 0.008 0.000 0.761 29 R CA -0.160 55.948 56.100 0.014 0.000 0.678 29 R CB -0.297 30.010 30.300 0.012 0.000 1.629 29 R HN 0.740 nan 8.270 nan 0.000 0.411 30 R N 1.151 121.654 120.500 0.006 0.000 3.868 30 R HA -0.236 4.104 4.340 -0.000 0.000 0.286 30 R C 1.326 177.625 176.300 -0.001 0.000 1.220 30 R CA 1.409 57.511 56.100 0.002 0.000 0.828 30 R CB -1.554 28.747 30.300 0.001 0.000 1.185 30 R HN 0.553 nan 8.270 nan 0.000 0.527 31 L N -2.979 118.244 121.223 -0.001 0.000 3.415 31 L HA -0.474 3.866 4.340 -0.000 0.000 0.185 31 L C -0.270 176.595 176.870 -0.008 0.000 4.448 31 L CA 2.370 57.206 54.840 -0.007 0.000 0.483 31 L CB -0.415 41.637 42.059 -0.011 0.000 3.552 31 L HN 0.453 nan 8.230 nan 0.000 0.712 32 Q N 0.969 120.765 119.800 -0.006 0.000 2.322 32 Q HA 0.478 4.818 4.340 -0.000 0.000 0.256 32 Q C -0.473 175.525 176.000 -0.003 0.000 0.960 32 Q CA 0.515 56.315 55.803 -0.005 0.000 0.934 32 Q CB 1.327 30.063 28.738 -0.005 0.000 1.200 32 Q HN 0.297 nan 8.270 nan 0.000 0.435 33 Q N 1.775 121.573 119.800 -0.003 0.000 2.289 33 Q HA 0.286 4.626 4.340 -0.000 0.000 0.270 33 Q C -1.400 174.600 176.000 -0.001 0.000 1.038 33 Q CA -0.531 55.271 55.803 -0.001 0.000 0.812 33 Q CB 1.615 30.353 28.738 -0.001 0.000 1.300 33 Q HN 0.607 nan 8.270 nan 0.000 0.427 34 E N 3.644 123.844 120.200 -0.001 0.000 2.046 34 E HA 0.219 4.569 4.350 -0.000 0.000 0.279 34 E C -0.963 175.637 176.600 0.000 0.000 0.989 34 E CA -0.390 56.010 56.400 -0.000 0.000 0.798 34 E CB 0.591 30.291 29.700 0.000 0.000 1.086 34 E HN 0.376 nan 8.360 nan 0.000 0.399 35 R N 3.085 123.585 120.500 0.000 0.000 2.202 35 R HA 0.196 4.536 4.340 -0.000 0.000 0.334 35 R C -0.139 176.161 176.300 0.001 0.000 1.036 35 R CA -0.731 55.370 56.100 0.001 0.000 0.878 35 R CB 0.747 31.047 30.300 0.001 0.000 1.067 35 R HN 0.282 nan 8.270 nan 0.000 0.457 36 V N 2.821 122.735 119.914 0.001 0.000 2.381 36 V HA 0.190 4.310 4.120 -0.000 0.000 0.257 36 V C 0.119 176.214 176.094 0.001 0.000 1.057 36 V CA -0.333 61.967 62.300 0.001 0.000 1.013 36 V CB 0.222 32.046 31.823 0.001 0.000 1.069 36 V HN 0.729 nan 8.190 nan 0.000 0.484 37 L N 6.359 127.583 121.223 0.002 0.000 2.297 37 L HA 0.506 4.846 4.340 -0.000 0.000 0.277 37 L C 0.567 177.438 176.870 0.002 0.000 1.040 37 L CA -0.481 54.361 54.840 0.002 0.000 0.867 37 L CB 0.721 42.782 42.059 0.003 0.000 1.244 37 L HN 0.907 nan 8.230 nan 0.000 0.433 38 E N 2.418 122.619 120.200 0.002 0.000 2.324 38 E HA -0.020 4.330 4.350 -0.000 0.000 0.271 38 E C -0.707 175.894 176.600 0.002 0.000 1.028 38 E CA -0.338 56.063 56.400 0.002 0.000 0.890 38 E CB 1.077 30.778 29.700 0.001 0.000 1.004 38 E HN 0.498 nan 8.360 nan 0.000 0.431 39 D N 3.124 123.525 120.400 0.003 0.000 2.542 39 D HA 0.018 4.658 4.640 -0.000 0.000 0.242 39 D C -0.787 175.514 176.300 0.003 0.000 1.207 39 D CA 0.497 54.499 54.000 0.003 0.000 1.172 39 D CB -0.134 40.667 40.800 0.003 0.000 1.126 39 D HN 0.260 nan 8.370 nan 0.000 0.500 40 T N 2.828 117.384 114.554 0.003 0.000 2.737 40 T HA 0.108 4.458 4.350 -0.000 0.000 0.296 40 T C -1.436 173.266 174.700 0.003 0.000 0.922 40 T CA -1.416 60.686 62.100 0.002 0.000 1.079 40 T CB 1.521 70.390 68.868 0.002 0.000 0.892 40 T HN 0.126 nan 8.240 nan 0.000 0.514 41 P HA -0.100 nan 4.420 nan 0.000 0.221 41 P C 1.215 178.517 177.300 0.004 0.000 1.145 41 P CA 0.621 63.723 63.100 0.004 0.000 0.795 41 P CB 0.197 31.898 31.700 0.003 0.000 0.775 42 A N -0.109 122.713 122.820 0.003 0.000 1.819 42 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 42 A C 2.040 179.625 177.584 0.003 0.000 1.226 42 A CA 1.270 53.309 52.037 0.002 0.000 0.608 42 A CB -1.575 17.426 19.000 0.001 0.000 0.877 42 A HN -0.044 nan 8.150 nan 0.000 0.452 43 I N 0.359 120.930 120.570 0.002 0.000 2.181 43 I HA -0.303 3.867 4.170 -0.000 0.000 0.247 43 I C 2.528 178.648 176.117 0.004 0.000 1.081 43 I CA 2.116 63.417 61.300 0.002 0.000 1.340 43 I CB -1.352 36.649 38.000 0.002 0.000 1.036 43 I HN 0.520 nan 8.210 nan 0.000 0.417 44 R N 0.907 121.410 120.500 0.005 0.000 2.148 44 R HA -0.213 4.127 4.340 -0.000 0.000 0.230 44 R C 2.460 178.765 176.300 0.009 0.000 1.120 44 R CA 2.434 58.538 56.100 0.007 0.000 0.902 44 R CB -1.000 29.304 30.300 0.006 0.000 0.839 44 R HN 0.366 nan 8.270 nan 0.000 0.431 45 G N 1.456 110.261 108.800 0.008 0.000 2.606 45 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.221 45 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.221 45 G C 1.367 176.274 174.900 0.012 0.000 1.152 45 G CA 1.224 46.330 45.100 0.010 0.000 0.765 45 G HN 0.542 nan 8.290 nan 0.000 0.595 46 N N 0.345 119.051 118.700 0.009 0.000 2.011 46 N HA -0.161 4.579 4.740 -0.000 0.000 0.199 46 N C 2.375 177.894 175.510 0.014 0.000 1.047 46 N CA 2.147 55.202 53.050 0.009 0.000 0.863 46 N CB -0.482 38.007 38.487 0.004 0.000 1.056 46 N HN 0.194 nan 8.380 nan 0.000 0.427 47 V N 2.470 122.392 119.914 0.013 0.000 2.380 47 V HA -0.252 3.868 4.120 -0.000 0.000 0.251 47 V C 2.549 178.660 176.094 0.028 0.000 1.063 47 V CA 2.327 64.637 62.300 0.017 0.000 1.055 47 V CB -0.788 31.042 31.823 0.012 0.000 0.657 47 V HN 0.572 nan 8.190 nan 0.000 0.455 48 E N 0.771 120.987 120.200 0.026 0.000 2.058 48 E HA -0.328 4.022 4.350 -0.000 0.000 0.194 48 E C 2.271 178.897 176.600 0.044 0.000 0.997 48 E CA 1.846 58.265 56.400 0.032 0.000 0.801 48 E CB -0.452 29.261 29.700 0.022 0.000 0.746 48 E HN 0.584 nan 8.360 nan 0.000 0.450 49 K N 0.948 121.372 120.400 0.039 0.000 1.987 49 K HA -0.191 4.129 4.320 -0.000 0.000 0.216 49 K C 2.280 178.932 176.600 0.087 0.000 1.051 49 K CA 1.928 58.243 56.287 0.048 0.000 0.942 49 K CB -0.368 32.153 32.500 0.036 0.000 0.722 49 K HN 0.096 nan 8.250 nan 0.000 0.444 50 V N 0.938 120.900 119.914 0.081 0.000 2.252 50 V HA -0.383 3.737 4.120 -0.000 0.000 0.255 50 V C 1.550 177.778 176.094 0.224 0.000 1.071 50 V CA 2.000 64.365 62.300 0.108 0.000 1.050 50 V CB -1.090 30.753 31.823 0.034 0.000 0.654 50 V HN 0.798 nan 8.190 nan 0.000 0.448 51 A N -0.644 122.273 122.820 0.163 0.000 5.695 51 A HA -0.439 3.881 4.320 -0.000 0.000 0.297 51 A C 1.551 179.301 177.584 0.278 0.000 1.947 51 A CA 2.475 54.635 52.037 0.205 0.000 0.717 51 A CB -2.039 17.076 19.000 0.190 0.000 1.252 51 A HN 1.595 nan 8.150 nan 0.000 0.378 52 H N -0.153 118.927 119.070 0.017 0.000 2.316 52 H HA -0.305 4.251 4.556 -0.000 0.000 0.249 52 H C 1.509 176.848 175.328 0.019 0.000 1.182 52 H CA 2.770 58.828 56.048 0.017 0.000 1.193 52 H CB -2.038 27.735 29.762 0.018 0.000 1.517 52 H HN 1.020 nan 8.280 nan 0.000 0.544 53 L N 0.166 121.158 121.223 -0.385 0.000 2.661 53 L HA 0.050 4.390 4.340 -0.000 0.000 0.236 53 L C 1.092 177.902 176.870 -0.100 0.000 1.176 53 L CA 0.799 55.459 54.840 -0.299 0.000 0.836 53 L CB -0.550 41.333 42.059 -0.293 0.000 0.960 53 L HN 0.190 nan 8.230 nan 0.000 0.455 54 V N -1.494 118.399 119.914 -0.035 0.000 3.221 54 V HA 0.311 4.431 4.120 -0.000 0.000 0.299 54 V C -1.292 174.807 176.094 0.009 0.000 1.594 54 V CA -1.019 61.274 62.300 -0.011 0.000 1.036 54 V CB 2.724 34.540 31.823 -0.012 0.000 1.107 54 V HN 0.118 nan 8.190 nan 0.000 0.476 55 R N 0.858 121.362 120.500 0.006 0.000 2.272 55 R HA 0.676 5.016 4.340 -0.000 0.000 0.323 55 R C -1.368 174.937 176.300 0.009 0.000 1.002 55 R CA -0.115 55.990 56.100 0.009 0.000 0.900 55 R CB 1.363 31.666 30.300 0.006 0.000 1.151 55 R HN 0.491 nan 8.270 nan 0.000 0.507 56 V N 4.934 124.855 119.914 0.012 0.000 2.432 56 V HA 0.242 4.362 4.120 -0.000 0.000 0.271 56 V C -0.571 175.528 176.094 0.009 0.000 1.046 56 V CA -0.072 62.235 62.300 0.011 0.000 0.945 56 V CB 1.282 33.113 31.823 0.014 0.000 0.992 56 V HN 0.792 nan 8.190 nan 0.000 0.471 57 E N 4.704 124.908 120.200 0.007 0.000 2.176 57 E HA 0.332 4.682 4.350 -0.000 0.000 0.267 57 E C -0.769 175.834 176.600 0.005 0.000 0.893 57 E CA -0.802 55.601 56.400 0.006 0.000 0.761 57 E CB 2.247 31.949 29.700 0.005 0.000 1.133 57 E HN 0.459 nan 8.360 nan 0.000 0.409 58 V N 3.772 123.689 119.914 0.005 0.000 2.180 58 V HA -0.006 4.114 4.120 -0.000 0.000 0.238 58 V C -0.016 176.080 176.094 0.004 0.000 1.337 58 V CA -0.073 62.230 62.300 0.004 0.000 1.338 58 V CB -0.865 30.961 31.823 0.004 0.000 1.431 58 V HN 0.395 nan 8.190 nan 0.000 0.498 59 V N 4.016 123.932 119.914 0.003 0.000 2.320 59 V HA 0.604 4.724 4.120 -0.000 0.000 0.265 59 V C 0.063 176.158 176.094 0.002 0.000 1.048 59 V CA -0.107 62.194 62.300 0.003 0.000 0.865 59 V CB 0.497 32.321 31.823 0.002 0.000 1.043 59 V HN 0.918 nan 8.190 nan 0.000 0.474 60 E N 0.000 120.201 120.200 0.002 0.000 0.000 60 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 60 E CA 0.000 56.401 56.400 0.002 0.000 0.000 60 E CB 0.000 29.701 29.700 0.002 0.000 0.000 60 E HN 0.000 nan 8.360 nan 0.000 0.000