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 2j6k_1_L 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 0.000 176.216 176.094 0.203 0.000 1.182 2 V CA 0.000 62.374 62.300 0.124 0.000 1.235 2 V CB 0.000 31.914 31.823 0.152 0.000 1.184 3 D N 2.326 122.811 120.400 0.141 0.000 2.228 3 D HA 0.695 5.335 4.640 0.000 0.000 0.247 3 D C -0.997 175.422 176.300 0.199 0.000 0.995 3 D CA -0.053 54.067 54.000 0.200 0.000 0.903 3 D CB 1.925 42.789 40.800 0.107 0.000 1.205 3 D HN 0.465 nan 8.370 nan 0.000 0.459 4 Y N -0.072 120.270 120.300 0.072 0.000 2.524 4 Y HA 0.451 5.001 4.550 0.000 0.000 0.344 4 Y C 0.028 175.952 175.900 0.039 0.000 1.012 4 Y CA -1.126 57.020 58.100 0.075 0.000 1.068 4 Y CB 2.387 40.932 38.460 0.142 0.000 1.249 4 Y HN 0.184 nan 8.280 nan 0.000 0.468 5 I N 2.813 123.474 120.570 0.151 0.000 2.392 5 I HA 0.459 4.629 4.170 0.000 0.000 0.295 5 I C -1.149 175.021 176.117 0.088 0.000 0.985 5 I CA -0.815 60.532 61.300 0.078 0.000 1.221 5 I CB 0.981 38.995 38.000 0.023 0.000 1.366 5 I HN 0.321 nan 8.210 nan 0.000 0.467 6 V N 7.591 127.530 119.914 0.042 0.000 2.455 6 V HA 0.125 4.246 4.120 0.000 0.000 0.273 6 V C 0.750 176.847 176.094 0.004 0.000 1.045 6 V CA 0.197 62.522 62.300 0.042 0.000 0.976 6 V CB 1.038 32.864 31.823 0.005 0.000 0.993 6 V HN 0.858 nan 8.190 nan 0.000 0.475 7 E N 2.848 123.046 120.200 -0.003 0.000 2.447 7 E HA 0.221 4.571 4.350 0.000 0.000 0.204 7 E C -0.988 175.285 176.600 -0.545 0.000 0.977 7 E CA 0.183 56.424 56.400 -0.265 0.000 0.950 7 E CB 0.633 30.135 29.700 -0.330 0.000 0.975 7 E HN 0.760 nan 8.360 nan 0.000 0.496 8 Y N 0.332 120.684 120.300 0.087 0.000 2.470 8 Y HA 0.227 4.777 4.550 0.000 0.000 0.341 8 Y C -0.603 175.476 175.900 0.298 0.000 1.021 8 Y CA -1.595 56.570 58.100 0.107 0.000 1.025 8 Y CB 1.279 39.679 38.460 -0.100 0.000 1.266 8 Y HN -0.197 nan 8.280 nan 0.000 0.448 9 D N 1.856 122.479 120.400 0.372 0.000 2.472 9 D HA -0.024 4.616 4.640 0.000 0.000 0.237 9 D C -0.984 175.604 176.300 0.481 0.000 1.141 9 D CA 0.924 55.112 54.000 0.314 0.000 0.875 9 D CB 0.514 41.427 40.800 0.187 0.000 1.192 9 D HN 0.542 nan 8.370 nan 0.000 0.450 10 Y N 0.709 121.073 120.300 0.107 0.000 2.492 10 Y HA 0.247 4.797 4.550 0.000 0.000 0.346 10 Y C -1.291 174.563 175.900 -0.076 0.000 0.997 10 Y CA -0.961 57.067 58.100 -0.120 0.000 1.025 10 Y CB 1.778 39.916 38.460 -0.538 0.000 1.263 10 Y HN 0.123 nan 8.280 nan 0.000 0.454 11 D N 4.189 124.062 120.400 -0.879 0.000 2.308 11 D HA 0.475 5.115 4.640 0.000 0.000 0.242 11 D C -0.748 175.079 176.300 -0.788 0.000 1.059 11 D CA -0.161 53.488 54.000 -0.584 0.000 0.830 11 D CB 1.842 42.443 40.800 -0.333 0.000 1.161 11 D HN 0.759 nan 8.370 nan 0.000 0.494 12 A N 1.934 124.542 122.820 -0.353 0.000 2.511 12 A HA 0.205 4.525 4.320 0.000 0.000 0.242 12 A C 1.072 178.566 177.584 -0.150 0.000 1.069 12 A CA -0.110 51.843 52.037 -0.140 0.000 0.763 12 A CB 0.499 19.505 19.000 0.009 0.000 1.001 12 A HN 0.464 nan 8.150 nan 0.000 0.498 13 V N 3.067 122.935 119.914 -0.076 0.000 3.523 13 V HA 0.140 4.260 4.120 0.000 0.000 0.255 13 V C 0.594 176.465 176.094 -0.371 0.000 1.226 13 V CA 0.816 63.002 62.300 -0.192 0.000 1.092 13 V CB -0.582 31.165 31.823 -0.127 0.000 0.817 13 V HN 0.863 nan 8.190 nan 0.000 0.458 14 H N -0.697 118.397 119.070 0.040 0.000 2.894 14 H HA 0.347 4.903 4.556 0.000 0.000 0.368 14 H C 0.022 175.362 175.328 0.020 0.000 1.181 14 H CA -0.663 55.395 56.048 0.017 0.000 1.146 14 H CB 1.912 31.672 29.762 -0.003 0.000 1.839 14 H HN -0.020 nan 8.280 nan 0.000 0.557 15 D N 0.351 120.833 120.400 0.137 0.000 2.219 15 D HA -0.125 4.515 4.640 0.000 0.000 0.205 15 D C 0.866 177.208 176.300 0.070 0.000 0.970 15 D CA 1.107 55.152 54.000 0.076 0.000 0.851 15 D CB 0.017 40.848 40.800 0.051 0.000 0.943 15 D HN 0.583 nan 8.370 nan 0.000 0.488 16 D N 0.211 120.652 120.400 0.067 0.000 2.349 16 D HA -0.026 4.614 4.640 0.000 0.000 0.224 16 D C 0.299 176.651 176.300 0.086 0.000 1.029 16 D CA 0.120 54.147 54.000 0.044 0.000 0.879 16 D CB -0.321 40.471 40.800 -0.013 0.000 0.906 16 D HN 0.145 nan 8.370 nan 0.000 0.528 17 E N -0.067 120.219 120.200 0.143 0.000 2.248 17 E HA 0.432 4.782 4.350 0.000 0.000 0.272 17 E C -0.421 176.312 176.600 0.223 0.000 1.008 17 E CA -0.802 55.744 56.400 0.244 0.000 0.856 17 E CB 1.912 31.819 29.700 0.344 0.000 1.120 17 E HN 0.087 nan 8.360 nan 0.000 0.397 18 L N 1.971 123.372 121.223 0.297 0.000 2.289 18 L HA 0.275 4.615 4.340 0.000 0.000 0.285 18 L C -0.196 176.772 176.870 0.163 0.000 1.049 18 L CA -0.384 54.572 54.840 0.193 0.000 0.804 18 L CB 1.530 43.690 42.059 0.169 0.000 1.195 18 L HN 0.549 nan 8.230 nan 0.000 0.428 19 T N 5.235 119.826 114.554 0.060 0.000 2.749 19 T HA 0.500 4.850 4.350 0.000 0.000 0.295 19 T C -0.082 174.618 174.700 0.000 0.000 0.936 19 T CA -0.146 61.959 62.100 0.008 0.000 1.060 19 T CB 0.383 69.234 68.868 -0.029 0.000 0.904 19 T HN 0.435 nan 8.240 nan 0.000 0.500 20 I N 0.325 120.902 120.570 0.012 0.000 2.828 20 I HA 0.858 5.028 4.170 0.000 0.000 0.302 20 I C -0.803 175.332 176.117 0.030 0.000 1.101 20 I CA -1.373 59.915 61.300 -0.019 0.000 1.031 20 I CB 2.052 39.984 38.000 -0.112 0.000 1.231 20 I HN 0.173 nan 8.210 nan 0.000 0.427 21 R N 3.163 123.671 120.500 0.014 0.000 2.686 21 R HA 0.505 4.845 4.340 0.000 0.000 0.283 21 R C -1.125 175.187 176.300 0.020 0.000 0.978 21 R CA -1.248 54.870 56.100 0.030 0.000 0.897 21 R CB 2.371 32.679 30.300 0.013 0.000 1.192 21 R HN 0.622 nan 8.270 nan 0.000 0.457 22 V N 2.412 122.341 119.914 0.025 0.000 2.678 22 V HA 0.026 4.146 4.120 0.000 0.000 0.304 22 V C 1.609 177.692 176.094 -0.018 0.000 1.086 22 V CA 2.203 64.497 62.300 -0.010 0.000 1.246 22 V CB 0.204 32.008 31.823 -0.032 0.000 0.861 22 V HN 1.087 nan 8.190 nan 0.000 0.491 23 G N 3.303 112.088 108.800 -0.025 0.000 2.234 23 G HA2 -0.202 3.758 3.960 0.000 0.000 0.235 23 G HA3 -0.202 3.758 3.960 0.000 0.000 0.235 23 G C 0.082 174.975 174.900 -0.012 0.000 0.997 23 G CA 0.154 45.241 45.100 -0.021 0.000 0.623 23 G HN 0.684 nan 8.290 nan 0.000 0.514 24 E N 0.751 120.944 120.200 -0.013 0.000 2.398 24 E HA 0.389 4.739 4.350 0.000 0.000 0.263 24 E C 0.414 177.009 176.600 -0.008 0.000 1.046 24 E CA -0.145 56.247 56.400 -0.015 0.000 0.908 24 E CB 0.836 30.520 29.700 -0.027 0.000 0.963 24 E HN 0.277 nan 8.360 nan 0.000 0.431 25 I N 4.003 124.574 120.570 0.001 0.000 2.315 25 I HA 0.178 4.348 4.170 0.000 0.000 0.291 25 I C -0.057 176.071 176.117 0.019 0.000 1.006 25 I CA -0.622 60.691 61.300 0.022 0.000 1.265 25 I CB 0.642 38.658 38.000 0.027 0.000 1.387 25 I HN 0.311 nan 8.210 nan 0.000 0.475 26 I N 6.970 127.562 120.570 0.035 0.000 2.325 26 I HA 0.283 4.453 4.170 0.000 0.000 0.291 26 I C 0.694 176.883 176.117 0.121 0.000 1.019 26 I CA -0.378 60.944 61.300 0.037 0.000 1.302 26 I CB 0.542 38.521 38.000 -0.035 0.000 1.401 26 I HN 0.538 nan 8.210 nan 0.000 0.485 27 R N 4.533 125.092 120.500 0.099 0.000 2.540 27 R HA 0.366 4.706 4.340 0.000 0.000 0.287 27 R C 0.097 176.468 176.300 0.118 0.000 0.980 27 R CA -0.777 55.388 56.100 0.108 0.000 0.966 27 R CB 0.979 31.322 30.300 0.072 0.000 1.106 27 R HN 0.747 nan 8.270 nan 0.000 0.480 28 N N 0.435 119.207 118.700 0.121 0.000 2.708 28 N HA -0.164 4.576 4.740 0.000 0.000 0.255 28 N C -1.158 174.417 175.510 0.110 0.000 1.046 28 N CA -0.077 53.036 53.050 0.104 0.000 0.715 28 N CB -0.184 38.347 38.487 0.073 0.000 0.895 28 N HN 0.404 nan 8.380 nan 0.000 0.545 29 V N 1.517 121.519 119.914 0.146 0.000 2.583 29 V HA 0.285 4.405 4.120 0.000 0.000 0.287 29 V C 0.615 176.733 176.094 0.041 0.000 1.051 29 V CA 0.389 62.737 62.300 0.079 0.000 1.010 29 V CB 1.516 33.342 31.823 0.005 0.000 0.988 29 V HN 0.185 nan 8.190 nan 0.000 0.478 30 K N 3.596 123.979 120.400 -0.028 0.000 2.426 30 K HA 0.524 4.844 4.320 0.000 0.000 0.251 30 K C -0.871 175.687 176.600 -0.070 0.000 0.941 30 K CA -0.997 55.279 56.287 -0.019 0.000 0.808 30 K CB 2.696 35.193 32.500 -0.005 0.000 1.265 30 K HN 0.494 nan 8.250 nan 0.000 0.432 31 K N 1.874 122.252 120.400 -0.037 0.000 2.202 31 K HA 0.338 4.659 4.320 0.000 0.000 0.264 31 K C -0.188 176.386 176.600 -0.043 0.000 1.010 31 K CA -0.270 55.989 56.287 -0.048 0.000 0.940 31 K CB 0.616 33.110 32.500 -0.011 0.000 0.983 31 K HN 0.337 nan 8.250 nan 0.000 0.475 32 L N 1.898 123.097 121.223 -0.041 0.000 2.313 32 L HA 0.191 4.531 4.340 0.000 0.000 0.268 32 L C 1.659 178.520 176.870 -0.015 0.000 1.010 32 L CA -0.581 54.239 54.840 -0.034 0.000 0.814 32 L CB 1.387 43.419 42.059 -0.045 0.000 1.304 32 L HN 0.647 nan 8.230 nan 0.000 0.441 33 Q N 0.110 119.894 119.800 -0.026 0.000 2.112 33 Q HA -0.131 4.209 4.340 0.000 0.000 0.206 33 Q C -0.253 175.745 176.000 -0.003 0.000 0.987 33 Q CA 1.153 56.945 55.803 -0.019 0.000 0.858 33 Q CB 0.011 28.729 28.738 -0.033 0.000 0.905 33 Q HN 0.452 nan 8.270 nan 0.000 0.420 34 E N 2.025 122.220 120.200 -0.008 0.000 2.366 34 E HA 0.030 4.380 4.350 0.000 0.000 0.266 34 E C -0.539 176.141 176.600 0.133 0.000 1.015 34 E CA 0.072 56.496 56.400 0.040 0.000 0.906 34 E CB 0.606 30.275 29.700 -0.051 0.000 0.979 34 E HN 0.113 nan 8.360 nan 0.000 0.443 35 E N 0.535 120.809 120.200 0.123 0.000 2.376 35 E HA 0.249 4.599 4.350 0.000 0.000 0.266 35 E C 0.941 177.620 176.600 0.131 0.000 1.009 35 E CA 1.029 57.488 56.400 0.098 0.000 0.902 35 E CB 0.366 30.102 29.700 0.060 0.000 0.972 35 E HN 0.658 nan 8.360 nan 0.000 0.439 36 G N 2.906 111.725 108.800 0.032 0.000 2.175 36 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 36 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 36 G C -0.515 174.217 174.900 -0.279 0.000 0.982 36 G CA 0.035 45.066 45.100 -0.116 0.000 0.641 36 G HN 0.415 nan 8.290 nan 0.000 0.527 37 W N 0.087 121.301 121.300 -0.143 0.000 2.736 37 W HA 0.794 5.454 4.660 0.000 0.000 0.335 37 W C 0.230 176.546 176.519 -0.337 0.000 1.059 37 W CA -1.024 56.177 57.345 -0.241 0.000 1.226 37 W CB 1.302 30.644 29.460 -0.197 0.000 1.416 37 W HN 0.086 nan 8.180 nan 0.000 0.505 38 L N 1.488 122.494 121.223 -0.362 0.000 2.301 38 L HA 0.627 4.967 4.340 0.000 0.000 0.264 38 L C -0.338 176.098 176.870 -0.723 0.000 1.016 38 L CA -1.270 53.212 54.840 -0.598 0.000 0.821 38 L CB 2.108 43.656 42.059 -0.851 0.000 1.346 38 L HN 0.358 nan 8.230 nan 0.000 0.429 39 E N 0.010 119.950 120.200 -0.433 0.000 2.248 39 E HA 0.704 5.054 4.350 0.000 0.000 0.267 39 E C -1.122 175.469 176.600 -0.014 0.000 0.877 39 E CA -0.455 55.834 56.400 -0.186 0.000 0.759 39 E CB 2.452 32.098 29.700 -0.090 0.000 1.182 39 E HN 0.763 nan 8.360 nan 0.000 0.418 40 G N 2.502 111.436 108.800 0.223 0.000 2.550 40 G HA2 0.219 4.179 3.960 0.000 0.000 0.293 40 G HA3 0.219 4.179 3.960 0.000 0.000 0.293 40 G C -1.634 173.391 174.900 0.208 0.000 1.402 40 G CA -0.693 44.560 45.100 0.255 0.000 0.784 40 G HN 0.485 nan 8.290 nan 0.000 0.482 41 E N -0.602 119.680 120.200 0.136 0.000 2.158 41 E HA 0.612 4.962 4.350 0.000 0.000 0.271 41 E C -1.719 174.912 176.600 0.053 0.000 0.911 41 E CA -0.717 55.734 56.400 0.085 0.000 0.767 41 E CB 1.871 31.610 29.700 0.066 0.000 1.120 41 E HN 0.372 nan 8.360 nan 0.000 0.405 42 L N 5.008 126.250 121.223 0.033 0.000 2.436 42 L HA 0.391 4.731 4.340 0.000 0.000 0.268 42 L C -0.763 176.114 176.870 0.012 0.000 0.974 42 L CA -0.260 54.584 54.840 0.006 0.000 0.826 42 L CB 1.527 43.568 42.059 -0.030 0.000 1.291 42 L HN 0.766 nan 8.230 nan 0.000 0.406 43 N N 4.021 122.726 118.700 0.010 0.000 2.705 43 N HA -0.180 4.560 4.740 0.000 0.000 0.255 43 N C 0.931 176.449 175.510 0.014 0.000 1.008 43 N CA 1.722 54.777 53.050 0.010 0.000 0.742 43 N CB -0.877 37.613 38.487 0.005 0.000 0.906 43 N HN 1.404 nan 8.380 nan 0.000 0.541 44 G N -0.609 108.202 108.800 0.018 0.000 2.168 44 G HA2 -0.361 3.599 3.960 0.000 0.000 0.263 44 G HA3 -0.361 3.599 3.960 0.000 0.000 0.263 44 G C 0.061 174.976 174.900 0.024 0.000 0.977 44 G CA 0.852 45.964 45.100 0.020 0.000 0.659 44 G HN 0.908 nan 8.290 nan 0.000 0.533 45 R N -0.195 120.322 120.500 0.028 0.000 2.621 45 R HA 0.689 5.029 4.340 0.000 0.000 0.292 45 R C -0.004 176.327 176.300 0.050 0.000 0.969 45 R CA -1.022 55.099 56.100 0.035 0.000 0.887 45 R CB 1.064 31.382 30.300 0.031 0.000 1.180 45 R HN 0.226 nan 8.270 nan 0.000 0.450 46 R N 2.057 122.590 120.500 0.055 0.000 2.474 46 R HA 0.661 5.001 4.340 0.000 0.000 0.295 46 R C -0.412 175.942 176.300 0.091 0.000 0.980 46 R CA -0.747 55.398 56.100 0.076 0.000 0.934 46 R CB 2.085 32.419 30.300 0.058 0.000 1.101 46 R HN 0.863 nan 8.270 nan 0.000 0.469 47 G N 1.589 110.474 108.800 0.142 0.000 2.559 47 G HA2 0.372 4.332 3.960 0.000 0.000 0.291 47 G HA3 0.372 4.332 3.960 0.000 0.000 0.291 47 G C -0.952 174.093 174.900 0.243 0.000 1.424 47 G CA -1.004 44.192 45.100 0.160 0.000 0.786 47 G HN 0.542 nan 8.290 nan 0.000 0.485 48 M N -0.430 119.291 119.600 0.202 0.000 2.471 48 M HA 0.956 5.436 4.480 0.000 0.000 0.309 48 M C -0.740 175.821 176.300 0.436 0.000 1.186 48 M CA -0.673 54.723 55.300 0.161 0.000 1.008 48 M CB 1.672 34.288 32.600 0.026 0.000 1.551 48 M HN 0.910 nan 8.290 nan 0.000 0.477 49 F N -2.096 118.019 119.950 0.275 0.000 2.744 49 F HA 0.765 5.292 4.527 0.000 0.000 0.311 49 F C -3.232 172.375 175.800 -0.321 0.000 1.144 49 F CA -2.164 55.811 58.000 -0.042 0.000 0.938 49 F CB 0.265 39.194 39.000 -0.119 0.000 1.292 49 F HN 0.395 nan 8.300 nan 0.000 0.444 50 P HA 0.165 nan 4.420 nan 0.000 0.279 50 P C -0.154 177.001 177.300 -0.241 0.000 1.239 50 P CA -0.011 62.583 63.100 -0.842 0.000 0.789 50 P CB 1.226 32.333 31.700 -0.988 0.000 0.933 51 D N 1.782 122.053 120.400 -0.216 0.000 2.347 51 D HA -0.148 4.492 4.640 0.000 0.000 0.215 51 D C 0.852 177.211 176.300 0.098 0.000 0.976 51 D CA 0.840 54.820 54.000 -0.034 0.000 0.884 51 D CB -0.848 39.915 40.800 -0.063 0.000 0.915 51 D HN 0.305 nan 8.370 nan 0.000 0.526 52 N N 0.172 118.925 118.700 0.089 0.000 2.461 52 N HA -0.094 4.647 4.740 0.000 0.000 0.188 52 N C 0.611 176.150 175.510 0.049 0.000 1.134 52 N CA 0.053 53.125 53.050 0.038 0.000 0.878 52 N CB -0.648 37.780 38.487 -0.098 0.000 0.972 52 N HN 0.162 nan 8.380 nan 0.000 0.456 53 F N 0.996 120.984 119.950 0.065 0.000 2.765 53 F HA 0.207 4.734 4.527 0.000 0.000 0.302 53 F C 1.065 177.007 175.800 0.236 0.000 1.111 53 F CA -0.405 57.717 58.000 0.203 0.000 1.359 53 F CB 0.220 39.285 39.000 0.109 0.000 1.097 53 F HN -0.107 nan 8.300 nan 0.000 0.577 54 V N -2.403 117.732 119.914 0.369 0.000 3.130 54 V HA 0.621 4.741 4.120 0.000 0.000 0.310 54 V C -0.895 175.397 176.094 0.329 0.000 1.158 54 V CA -1.332 61.170 62.300 0.336 0.000 1.029 54 V CB 2.288 34.366 31.823 0.425 0.000 1.057 54 V HN -0.041 nan 8.190 nan 0.000 0.436 55 K N 0.992 121.562 120.400 0.282 0.000 2.471 55 K HA 0.439 4.759 4.320 0.000 0.000 0.252 55 K C -0.508 176.029 176.600 -0.105 0.000 0.938 55 K CA -0.441 55.920 56.287 0.123 0.000 0.796 55 K CB 2.252 34.775 32.500 0.039 0.000 1.161 55 K HN 1.017 nan 8.250 nan 0.000 0.425 56 E N 4.930 124.855 120.200 -0.458 0.000 2.417 56 E HA 0.029 4.379 4.350 0.000 0.000 0.261 56 E C -0.625 175.737 176.600 -0.395 0.000 1.000 56 E CA -0.199 55.633 56.400 -0.947 0.000 0.919 56 E CB 0.487 29.709 29.700 -0.797 0.000 0.955 56 E HN 0.470 nan 8.360 nan 0.000 0.455 57 I N 5.289 125.667 120.570 -0.321 0.000 2.396 57 I HA 0.117 4.287 4.170 0.000 0.000 0.289 57 I C 0.461 176.503 176.117 -0.124 0.000 1.056 57 I CA 0.104 61.315 61.300 -0.149 0.000 1.365 57 I CB 0.740 38.691 38.000 -0.081 0.000 1.407 57 I HN 0.456 nan 8.210 nan 0.000 0.509 58 K N 0.000 120.348 120.400 -0.086 0.000 2.780 58 K HA 0.000 4.320 4.320 0.000 0.000 0.191 58 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 58 K CB 0.000 32.463 32.500 -0.061 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543