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 2j6o_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDYIVEYDYD AVHDDELTIR VGEIIRNVKK LQEEGWLEGE LNGRRGMFPD DATA SEQUENCE NFVKEIK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.209 176.094 0.192 0.000 1.182 2 V CA 0.000 62.374 62.300 0.124 0.000 1.235 2 V CB 0.000 31.903 31.823 0.134 0.000 1.184 3 D N 3.543 124.024 120.400 0.134 0.000 2.228 3 D HA 0.652 5.292 4.640 0.000 0.000 0.247 3 D C -1.246 175.157 176.300 0.172 0.000 0.995 3 D CA 0.289 54.396 54.000 0.179 0.000 0.903 3 D CB 1.648 42.499 40.800 0.085 0.000 1.205 3 D HN 0.554 nan 8.370 nan 0.000 0.459 4 Y N -0.058 120.275 120.300 0.055 0.000 2.536 4 Y HA 0.488 5.038 4.550 -0.000 0.000 0.347 4 Y C -0.180 175.728 175.900 0.013 0.000 1.000 4 Y CA -1.094 57.043 58.100 0.061 0.000 1.051 4 Y CB 2.249 40.793 38.460 0.140 0.000 1.259 4 Y HN 0.179 nan 8.280 nan 0.000 0.468 5 I N 2.805 123.455 120.570 0.134 0.000 2.412 5 I HA 0.462 4.632 4.170 0.000 0.000 0.296 5 I C -1.151 175.014 176.117 0.080 0.000 0.987 5 I CA -0.877 60.461 61.300 0.063 0.000 1.180 5 I CB 0.949 38.955 38.000 0.010 0.000 1.340 5 I HN 0.317 nan 8.210 nan 0.000 0.455 6 V N 8.060 127.998 119.914 0.039 0.000 2.488 6 V HA 0.184 4.304 4.120 0.000 0.000 0.277 6 V C 0.820 176.921 176.094 0.010 0.000 1.046 6 V CA -0.043 62.291 62.300 0.055 0.000 0.986 6 V CB 0.933 32.777 31.823 0.035 0.000 0.989 6 V HN 0.807 nan 8.190 nan 0.000 0.475 7 E N 3.095 123.295 120.200 -0.001 0.000 2.372 7 E HA 0.145 4.495 4.350 0.000 0.000 0.201 7 E C -0.785 175.515 176.600 -0.501 0.000 0.938 7 E CA 0.509 56.758 56.400 -0.252 0.000 0.944 7 E CB 0.772 30.284 29.700 -0.314 0.000 0.937 7 E HN 0.723 nan 8.360 nan 0.000 0.495 8 Y N 1.139 121.495 120.300 0.095 0.000 2.457 8 Y HA 0.210 4.760 4.550 -0.000 0.000 0.343 8 Y C -0.350 175.738 175.900 0.313 0.000 0.994 8 Y CA -1.376 56.792 58.100 0.113 0.000 1.031 8 Y CB 1.333 39.728 38.460 -0.108 0.000 1.246 8 Y HN -0.223 nan 8.280 nan 0.000 0.449 9 D N 2.004 122.635 120.400 0.386 0.000 2.488 9 D HA -0.024 4.616 4.640 0.000 0.000 0.238 9 D C -1.013 175.575 176.300 0.479 0.000 1.138 9 D CA 0.970 55.165 54.000 0.325 0.000 0.873 9 D CB 0.481 41.397 40.800 0.194 0.000 1.183 9 D HN 0.532 nan 8.370 nan 0.000 0.458 10 Y N 1.028 121.416 120.300 0.146 0.000 2.433 10 Y HA 0.208 4.758 4.550 0.000 0.000 0.337 10 Y C -1.442 174.438 175.900 -0.032 0.000 1.026 10 Y CA -0.926 57.146 58.100 -0.045 0.000 1.037 10 Y CB 1.567 39.770 38.460 -0.429 0.000 1.245 10 Y HN 0.147 nan 8.280 nan 0.000 0.443 11 D N 4.767 124.656 120.400 -0.852 0.000 2.217 11 D HA 0.468 5.108 4.640 0.000 0.000 0.243 11 D C -0.450 175.342 176.300 -0.847 0.000 1.054 11 D CA -0.191 53.448 54.000 -0.602 0.000 0.838 11 D CB 1.947 42.550 40.800 -0.328 0.000 1.162 11 D HN 0.790 nan 8.370 nan 0.000 0.472 12 A N 1.679 124.281 122.820 -0.362 0.000 2.531 12 A HA 0.176 4.496 4.320 0.000 0.000 0.236 12 A C 1.054 178.526 177.584 -0.187 0.000 1.062 12 A CA -0.083 51.871 52.037 -0.138 0.000 0.760 12 A CB 0.417 19.419 19.000 0.004 0.000 0.995 12 A HN 0.449 nan 8.150 nan 0.000 0.501 13 V N 2.830 122.639 119.914 -0.175 0.000 3.635 13 V HA 0.164 4.284 4.120 0.000 0.000 0.266 13 V C 0.405 176.166 176.094 -0.556 0.000 1.316 13 V CA 0.633 62.721 62.300 -0.353 0.000 1.060 13 V CB -0.701 30.884 31.823 -0.396 0.000 0.820 13 V HN 0.875 nan 8.190 nan 0.000 0.447 14 H N -0.463 118.612 119.070 0.009 0.000 2.865 14 H HA 0.390 4.946 4.556 0.000 0.000 0.372 14 H C -0.238 175.089 175.328 -0.001 0.000 1.173 14 H CA -0.816 55.224 56.048 -0.013 0.000 1.147 14 H CB 1.574 31.308 29.762 -0.046 0.000 1.805 14 H HN -0.029 nan 8.280 nan 0.000 0.553 15 D N 0.360 120.833 120.400 0.123 0.000 2.378 15 D HA -0.104 4.536 4.640 0.000 0.000 0.222 15 D C 0.844 177.182 176.300 0.063 0.000 0.980 15 D CA 0.870 54.910 54.000 0.067 0.000 0.907 15 D CB 0.052 40.878 40.800 0.043 0.000 0.899 15 D HN 0.561 nan 8.370 nan 0.000 0.527 16 D N -0.450 119.994 120.400 0.074 0.000 2.369 16 D HA -0.004 4.636 4.640 0.000 0.000 0.211 16 D C 0.405 176.756 176.300 0.086 0.000 1.077 16 D CA -0.048 53.983 54.000 0.051 0.000 0.842 16 D CB -0.069 40.730 40.800 -0.001 0.000 0.947 16 D HN 0.082 nan 8.370 nan 0.000 0.509 17 E N 0.126 120.406 120.200 0.133 0.000 2.280 17 E HA 0.483 4.833 4.350 0.000 0.000 0.264 17 E C -0.276 176.465 176.600 0.234 0.000 1.064 17 E CA -0.820 55.721 56.400 0.234 0.000 0.900 17 E CB 1.914 31.809 29.700 0.326 0.000 1.123 17 E HN 0.085 nan 8.360 nan 0.000 0.418 18 L N 1.169 122.580 121.223 0.315 0.000 2.325 18 L HA 0.287 4.627 4.340 0.000 0.000 0.279 18 L C 0.005 177.002 176.870 0.212 0.000 1.054 18 L CA -0.534 54.432 54.840 0.211 0.000 0.804 18 L CB 1.486 43.636 42.059 0.150 0.000 1.200 18 L HN 0.460 nan 8.230 nan 0.000 0.436 19 T N 4.665 119.275 114.554 0.094 0.000 2.728 19 T HA 0.533 4.883 4.350 0.000 0.000 0.296 19 T C -0.110 174.614 174.700 0.041 0.000 0.940 19 T CA -0.187 61.938 62.100 0.042 0.000 1.013 19 T CB 0.143 69.003 68.868 -0.013 0.000 0.912 19 T HN 0.406 nan 8.240 nan 0.000 0.484 20 I N 0.442 121.052 120.570 0.067 0.000 2.785 20 I HA 0.814 4.984 4.170 0.000 0.000 0.302 20 I C -0.675 175.480 176.117 0.063 0.000 1.069 20 I CA -1.366 59.956 61.300 0.035 0.000 1.045 20 I CB 2.118 40.117 38.000 -0.002 0.000 1.236 20 I HN 0.185 nan 8.210 nan 0.000 0.429 21 R N 3.143 123.665 120.500 0.038 0.000 2.686 21 R HA 0.462 4.802 4.340 0.000 0.000 0.283 21 R C -1.109 175.212 176.300 0.034 0.000 0.978 21 R CA -1.138 54.991 56.100 0.047 0.000 0.897 21 R CB 2.571 32.886 30.300 0.026 0.000 1.192 21 R HN 0.611 nan 8.270 nan 0.000 0.457 22 V N 2.393 122.330 119.914 0.038 0.000 2.717 22 V HA -0.066 4.054 4.120 0.000 0.000 0.302 22 V C 1.584 177.669 176.094 -0.015 0.000 1.097 22 V CA 2.400 64.697 62.300 -0.004 0.000 1.262 22 V CB 0.221 32.026 31.823 -0.030 0.000 0.846 22 V HN 1.138 nan 8.190 nan 0.000 0.485 23 G N 3.477 112.263 108.800 -0.024 0.000 2.258 23 G HA2 -0.199 3.761 3.960 0.000 0.000 0.233 23 G HA3 -0.199 3.761 3.960 0.000 0.000 0.233 23 G C 0.102 174.993 174.900 -0.015 0.000 1.006 23 G CA 0.148 45.234 45.100 -0.022 0.000 0.620 23 G HN 0.671 nan 8.290 nan 0.000 0.511 24 E N 0.900 121.092 120.200 -0.013 0.000 2.398 24 E HA 0.391 4.741 4.350 0.000 0.000 0.263 24 E C 0.254 176.842 176.600 -0.021 0.000 1.046 24 E CA -0.171 56.217 56.400 -0.020 0.000 0.908 24 E CB 0.840 30.523 29.700 -0.028 0.000 0.963 24 E HN 0.246 nan 8.360 nan 0.000 0.431 25 I N 3.939 124.499 120.570 -0.017 0.000 2.336 25 I HA 0.223 4.393 4.170 0.000 0.000 0.292 25 I C -0.052 176.052 176.117 -0.022 0.000 0.991 25 I CA -0.637 60.661 61.300 -0.004 0.000 1.227 25 I CB 0.801 38.806 38.000 0.007 0.000 1.366 25 I HN 0.325 nan 8.210 nan 0.000 0.466 26 I N 6.407 126.964 120.570 -0.021 0.000 2.321 26 I HA 0.377 4.547 4.170 0.000 0.000 0.291 26 I C 0.498 176.651 176.117 0.059 0.000 0.998 26 I CA -0.604 60.659 61.300 -0.062 0.000 1.227 26 I CB 0.749 38.576 38.000 -0.288 0.000 1.368 26 I HN 0.447 nan 8.210 nan 0.000 0.466 27 R N 4.105 124.636 120.500 0.053 0.000 2.486 27 R HA 0.312 4.652 4.340 0.000 0.000 0.286 27 R C 0.543 176.906 176.300 0.106 0.000 0.999 27 R CA -0.646 55.503 56.100 0.081 0.000 0.993 27 R CB 0.640 30.971 30.300 0.052 0.000 1.084 27 R HN 0.747 nan 8.270 nan 0.000 0.487 28 N N 0.623 119.392 118.700 0.115 0.000 2.726 28 N HA -0.167 4.573 4.740 0.000 0.000 0.253 28 N C -1.352 174.233 175.510 0.124 0.000 1.059 28 N CA -0.254 52.858 53.050 0.104 0.000 0.701 28 N CB -0.140 38.391 38.487 0.073 0.000 0.899 28 N HN 0.216 nan 8.380 nan 0.000 0.548 29 V N 1.677 121.694 119.914 0.173 0.000 2.432 29 V HA 0.301 4.421 4.120 0.000 0.000 0.275 29 V C 0.461 176.615 176.094 0.100 0.000 1.043 29 V CA 0.118 62.515 62.300 0.161 0.000 0.925 29 V CB 1.478 33.425 31.823 0.206 0.000 0.985 29 V HN 0.218 nan 8.190 nan 0.000 0.466 30 K N 3.380 123.797 120.400 0.029 0.000 2.270 30 K HA 0.533 4.853 4.320 0.000 0.000 0.255 30 K C -0.593 175.973 176.600 -0.056 0.000 0.936 30 K CA -0.870 55.422 56.287 0.008 0.000 0.809 30 K CB 1.954 34.464 32.500 0.017 0.000 1.131 30 K HN 0.465 nan 8.250 nan 0.000 0.427 31 K N 2.608 122.989 120.400 -0.032 0.000 2.322 31 K HA 0.295 4.615 4.320 0.000 0.000 0.283 31 K C -0.835 175.746 176.600 -0.032 0.000 1.042 31 K CA -0.037 56.221 56.287 -0.048 0.000 0.958 31 K CB 0.362 32.857 32.500 -0.008 0.000 0.984 31 K HN 0.426 nan 8.250 nan 0.000 0.473 32 L N 2.931 124.133 121.223 -0.035 0.000 2.335 32 L HA 0.294 4.634 4.340 0.000 0.000 0.268 32 L C 1.478 178.348 176.870 -0.000 0.000 1.016 32 L CA -1.018 53.812 54.840 -0.017 0.000 0.805 32 L CB 1.226 43.274 42.059 -0.018 0.000 1.311 32 L HN 0.619 nan 8.230 nan 0.000 0.456 33 Q N 0.281 120.078 119.800 -0.005 0.000 2.046 33 Q HA -0.058 4.282 4.340 0.000 0.000 0.200 33 Q C -0.123 175.884 176.000 0.011 0.000 0.975 33 Q CA 1.007 56.809 55.803 -0.001 0.000 0.836 33 Q CB 0.030 28.761 28.738 -0.012 0.000 0.896 33 Q HN 0.526 nan 8.270 nan 0.000 0.428 34 E N 2.455 122.659 120.200 0.006 0.000 2.603 34 E HA -0.070 4.280 4.350 0.000 0.000 0.242 34 E C -0.216 176.464 176.600 0.134 0.000 1.083 34 E CA 0.152 56.575 56.400 0.037 0.000 0.950 34 E CB -0.027 29.641 29.700 -0.054 0.000 0.952 34 E HN 0.197 nan 8.360 nan 0.000 0.498 35 E N 1.259 121.530 120.200 0.119 0.000 2.376 35 E HA 0.104 4.454 4.350 0.000 0.000 0.266 35 E C 0.864 177.546 176.600 0.136 0.000 1.009 35 E CA 0.623 57.081 56.400 0.097 0.000 0.902 35 E CB 0.361 30.097 29.700 0.060 0.000 0.972 35 E HN 0.715 nan 8.360 nan 0.000 0.439 36 G N 3.607 112.419 108.800 0.020 0.000 2.175 36 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 36 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 36 G C -0.670 173.974 174.900 -0.427 0.000 0.982 36 G CA 0.087 45.093 45.100 -0.155 0.000 0.641 36 G HN 0.517 nan 8.290 nan 0.000 0.527 37 W N -0.246 120.950 121.300 -0.173 0.000 2.761 37 W HA 0.817 5.477 4.660 -0.000 0.000 0.340 37 W C 0.205 176.501 176.519 -0.372 0.000 1.072 37 W CA -1.010 56.168 57.345 -0.278 0.000 1.215 37 W CB 1.376 30.708 29.460 -0.213 0.000 1.420 37 W HN 0.085 nan 8.180 nan 0.000 0.519 38 L N 1.293 122.264 121.223 -0.420 0.000 2.327 38 L HA 0.597 4.937 4.340 0.000 0.000 0.258 38 L C -0.598 175.867 176.870 -0.675 0.000 1.024 38 L CA -1.225 53.220 54.840 -0.659 0.000 0.825 38 L CB 2.436 43.845 42.059 -1.082 0.000 1.386 38 L HN 0.325 nan 8.230 nan 0.000 0.417 39 E N -0.124 119.872 120.200 -0.339 0.000 2.256 39 E HA 0.680 5.030 4.350 0.000 0.000 0.268 39 E C -1.107 175.593 176.600 0.167 0.000 0.877 39 E CA -0.389 55.994 56.400 -0.029 0.000 0.757 39 E CB 2.648 32.346 29.700 -0.003 0.000 1.183 39 E HN 0.775 nan 8.360 nan 0.000 0.418 40 G N 2.248 111.281 108.800 0.388 0.000 2.606 40 G HA2 0.236 4.196 3.960 0.000 0.000 0.300 40 G HA3 0.236 4.196 3.960 0.000 0.000 0.300 40 G C -1.548 173.456 174.900 0.174 0.000 1.360 40 G CA -0.625 44.642 45.100 0.278 0.000 0.783 40 G HN 0.438 nan 8.290 nan 0.000 0.484 41 E N -0.547 119.708 120.200 0.092 0.000 2.158 41 E HA 0.582 4.932 4.350 0.000 0.000 0.271 41 E C -1.756 174.846 176.600 0.002 0.000 0.911 41 E CA -0.709 55.720 56.400 0.048 0.000 0.767 41 E CB 1.872 31.600 29.700 0.046 0.000 1.120 41 E HN 0.347 nan 8.360 nan 0.000 0.405 42 L N 5.567 126.783 121.223 -0.010 0.000 2.406 42 L HA 0.373 4.713 4.340 0.000 0.000 0.272 42 L C -0.545 176.319 176.870 -0.010 0.000 0.980 42 L CA -0.227 54.594 54.840 -0.031 0.000 0.831 42 L CB 1.356 43.371 42.059 -0.073 0.000 1.253 42 L HN 0.766 nan 8.230 nan 0.000 0.406 43 N N 4.082 122.778 118.700 -0.007 0.000 2.725 43 N HA -0.204 4.536 4.740 0.000 0.000 0.251 43 N C 0.963 176.477 175.510 0.006 0.000 1.031 43 N CA 1.618 54.668 53.050 -0.000 0.000 0.720 43 N CB -0.822 37.664 38.487 -0.002 0.000 0.930 43 N HN 1.375 nan 8.380 nan 0.000 0.543 44 G N -0.791 108.015 108.800 0.009 0.000 2.304 44 G HA2 -0.367 3.593 3.960 0.000 0.000 0.252 44 G HA3 -0.367 3.593 3.960 0.000 0.000 0.252 44 G C 0.138 175.050 174.900 0.019 0.000 1.014 44 G CA 0.705 45.813 45.100 0.014 0.000 0.619 44 G HN 0.778 nan 8.290 nan 0.000 0.525 45 R N 0.797 121.309 120.500 0.020 0.000 2.407 45 R HA 0.645 4.985 4.340 0.000 0.000 0.303 45 R C 0.134 176.460 176.300 0.042 0.000 0.981 45 R CA -0.761 55.357 56.100 0.029 0.000 0.905 45 R CB 0.519 30.836 30.300 0.028 0.000 1.099 45 R HN 0.265 nan 8.270 nan 0.000 0.459 46 R N 1.942 122.472 120.500 0.051 0.000 2.368 46 R HA 0.509 4.849 4.340 0.000 0.000 0.302 46 R C -0.365 175.989 176.300 0.091 0.000 1.002 46 R CA -0.406 55.739 56.100 0.074 0.000 0.929 46 R CB 2.002 32.340 30.300 0.063 0.000 1.073 46 R HN 0.873 nan 8.270 nan 0.000 0.464 47 G N 1.800 110.686 108.800 0.143 0.000 2.548 47 G HA2 0.370 4.330 3.960 0.000 0.000 0.301 47 G HA3 0.370 4.330 3.960 0.000 0.000 0.301 47 G C -1.079 173.974 174.900 0.256 0.000 1.349 47 G CA -0.917 44.280 45.100 0.161 0.000 0.792 47 G HN 0.499 nan 8.290 nan 0.000 0.481 48 M N -0.396 119.347 119.600 0.238 0.000 2.537 48 M HA 0.917 5.397 4.480 0.000 0.000 0.324 48 M C -1.062 175.546 176.300 0.513 0.000 1.187 48 M CA -0.751 54.702 55.300 0.256 0.000 0.993 48 M CB 1.735 34.399 32.600 0.105 0.000 1.666 48 M HN 0.690 nan 8.290 nan 0.000 0.461 49 F N -1.049 119.077 119.950 0.293 0.000 2.641 49 F HA 0.804 5.331 4.527 0.000 0.000 0.308 49 F C -3.101 172.374 175.800 -0.542 0.000 1.105 49 F CA -2.395 55.572 58.000 -0.054 0.000 0.964 49 F CB 0.761 39.697 39.000 -0.106 0.000 1.294 49 F HN 0.356 nan 8.300 nan 0.000 0.442 50 P HA 0.112 nan 4.420 nan 0.000 0.276 50 P C -0.056 176.928 177.300 -0.526 0.000 1.230 50 P CA 0.009 62.288 63.100 -1.369 0.000 0.776 50 P CB 1.085 31.934 31.700 -1.419 0.000 0.888 51 D N 2.344 122.472 120.400 -0.452 0.000 2.310 51 D HA -0.166 4.475 4.640 0.000 0.000 0.212 51 D C 0.712 177.030 176.300 0.030 0.000 0.965 51 D CA 1.057 54.955 54.000 -0.170 0.000 0.879 51 D CB -0.910 39.790 40.800 -0.167 0.000 0.921 51 D HN 0.288 nan 8.370 nan 0.000 0.510 52 N N -0.248 118.476 118.700 0.039 0.000 2.322 52 N HA -0.019 4.721 4.740 0.000 0.000 0.194 52 N C 0.283 175.842 175.510 0.082 0.000 1.126 52 N CA -0.207 52.875 53.050 0.053 0.000 0.845 52 N CB -0.710 37.746 38.487 -0.052 0.000 0.976 52 N HN 0.154 nan 8.380 nan 0.000 0.475 53 F N 0.553 120.524 119.950 0.036 0.000 2.727 53 F HA 0.236 4.763 4.527 -0.000 0.000 0.302 53 F C 0.957 176.893 175.800 0.226 0.000 1.097 53 F CA -0.475 57.636 58.000 0.186 0.000 1.330 53 F CB 0.370 39.425 39.000 0.093 0.000 1.084 53 F HN -0.067 nan 8.300 nan 0.000 0.578 54 V N -2.367 117.761 119.914 0.356 0.000 3.160 54 V HA 0.642 4.762 4.120 0.000 0.000 0.310 54 V C -0.956 175.329 176.094 0.317 0.000 1.181 54 V CA -1.250 61.252 62.300 0.337 0.000 1.047 54 V CB 2.312 34.397 31.823 0.437 0.000 1.068 54 V HN -0.043 nan 8.190 nan 0.000 0.441 55 K N 0.874 121.434 120.400 0.266 0.000 2.482 55 K HA 0.428 4.748 4.320 0.000 0.000 0.251 55 K C -0.591 175.907 176.600 -0.170 0.000 0.936 55 K CA -0.459 55.885 56.287 0.096 0.000 0.791 55 K CB 2.335 34.851 32.500 0.025 0.000 1.213 55 K HN 1.014 nan 8.250 nan 0.000 0.428 56 E N 4.479 124.367 120.200 -0.521 0.000 2.366 56 E HA 0.031 4.381 4.350 0.000 0.000 0.266 56 E C -0.596 175.756 176.600 -0.414 0.000 1.015 56 E CA -0.207 55.613 56.400 -0.966 0.000 0.906 56 E CB 0.470 29.710 29.700 -0.766 0.000 0.979 56 E HN 0.440 nan 8.360 nan 0.000 0.443 57 I N 5.212 125.585 120.570 -0.328 0.000 2.471 57 I HA 0.079 4.249 4.170 0.000 0.000 0.286 57 I C 0.639 176.679 176.117 -0.129 0.000 1.079 57 I CA 0.549 61.755 61.300 -0.156 0.000 1.398 57 I CB 0.588 38.534 38.000 -0.089 0.000 1.403 57 I HN 0.426 nan 8.210 nan 0.000 0.530 58 K N 0.000 120.346 120.400 -0.090 0.000 2.780 58 K HA 0.000 4.320 4.320 0.000 0.000 0.191 58 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 58 K CB 0.000 32.462 32.500 -0.064 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543