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_K 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 0.000 176.205 176.094 0.185 0.000 1.182 2 V CA 0.000 62.369 62.300 0.115 0.000 1.235 2 V CB 0.000 31.921 31.823 0.162 0.000 1.184 3 D N 2.273 122.744 120.400 0.118 0.000 2.228 3 D HA 0.752 5.392 4.640 0.000 0.000 0.247 3 D C -1.032 175.361 176.300 0.155 0.000 0.995 3 D CA -0.061 54.039 54.000 0.167 0.000 0.903 3 D CB 2.136 42.984 40.800 0.081 0.000 1.205 3 D HN 0.631 nan 8.370 nan 0.000 0.459 4 Y N -0.078 120.246 120.300 0.039 0.000 2.536 4 Y HA 0.463 5.013 4.550 0.000 0.000 0.347 4 Y C -0.144 175.756 175.900 -0.000 0.000 1.000 4 Y CA -1.099 57.026 58.100 0.041 0.000 1.051 4 Y CB 2.284 40.802 38.460 0.096 0.000 1.259 4 Y HN 0.201 nan 8.280 nan 0.000 0.468 5 I N 2.642 123.287 120.570 0.127 0.000 2.392 5 I HA 0.447 4.618 4.170 0.000 0.000 0.295 5 I C -1.063 175.087 176.117 0.056 0.000 0.985 5 I CA -0.793 60.538 61.300 0.051 0.000 1.221 5 I CB 0.867 38.870 38.000 0.005 0.000 1.366 5 I HN 0.316 nan 8.210 nan 0.000 0.467 6 V N 8.234 128.153 119.914 0.008 0.000 2.455 6 V HA 0.151 4.271 4.120 0.000 0.000 0.273 6 V C 0.864 176.937 176.094 -0.034 0.000 1.045 6 V CA -0.007 62.298 62.300 0.008 0.000 0.976 6 V CB 0.888 32.703 31.823 -0.013 0.000 0.993 6 V HN 0.799 nan 8.190 nan 0.000 0.475 7 E N 3.392 123.563 120.200 -0.049 0.000 2.389 7 E HA 0.139 4.489 4.350 0.000 0.000 0.199 7 E C -0.778 175.401 176.600 -0.702 0.000 0.978 7 E CA 0.602 56.794 56.400 -0.347 0.000 0.912 7 E CB 0.803 30.297 29.700 -0.344 0.000 0.907 7 E HN 0.732 nan 8.360 nan 0.000 0.494 8 Y N 0.771 121.122 120.300 0.084 0.000 2.470 8 Y HA 0.200 4.750 4.550 0.000 0.000 0.341 8 Y C -0.333 175.726 175.900 0.265 0.000 1.021 8 Y CA -1.339 56.826 58.100 0.108 0.000 1.025 8 Y CB 1.272 39.703 38.460 -0.049 0.000 1.266 8 Y HN -0.239 nan 8.280 nan 0.000 0.448 9 D N 2.045 122.649 120.400 0.341 0.000 2.488 9 D HA -0.040 4.600 4.640 0.000 0.000 0.238 9 D C -0.959 175.594 176.300 0.422 0.000 1.138 9 D CA 0.940 55.109 54.000 0.283 0.000 0.873 9 D CB 0.614 41.515 40.800 0.169 0.000 1.183 9 D HN 0.529 nan 8.370 nan 0.000 0.458 10 Y N 0.981 121.364 120.300 0.139 0.000 2.477 10 Y HA 0.245 4.795 4.550 0.000 0.000 0.347 10 Y C -1.218 174.676 175.900 -0.010 0.000 0.981 10 Y CA -0.944 57.152 58.100 -0.007 0.000 1.033 10 Y CB 1.757 40.057 38.460 -0.267 0.000 1.245 10 Y HN 0.112 nan 8.280 nan 0.000 0.455 11 D N 4.310 124.166 120.400 -0.908 0.000 2.344 11 D HA 0.453 5.093 4.640 0.000 0.000 0.239 11 D C -0.720 175.134 176.300 -0.742 0.000 1.064 11 D CA -0.157 53.495 54.000 -0.580 0.000 0.829 11 D CB 1.758 42.356 40.800 -0.337 0.000 1.129 11 D HN 0.782 nan 8.370 nan 0.000 0.506 12 A N 2.007 124.663 122.820 -0.273 0.000 2.511 12 A HA 0.161 4.481 4.320 0.000 0.000 0.242 12 A C 1.109 178.625 177.584 -0.113 0.000 1.069 12 A CA -0.057 51.952 52.037 -0.047 0.000 0.763 12 A CB 0.556 19.602 19.000 0.076 0.000 1.001 12 A HN 0.470 nan 8.150 nan 0.000 0.498 13 V N 3.183 123.050 119.914 -0.079 0.000 3.523 13 V HA 0.139 4.259 4.120 0.000 0.000 0.255 13 V C 0.533 176.337 176.094 -0.484 0.000 1.226 13 V CA 0.801 62.947 62.300 -0.258 0.000 1.092 13 V CB -0.508 31.180 31.823 -0.224 0.000 0.817 13 V HN 0.882 nan 8.190 nan 0.000 0.458 14 H N -0.975 118.116 119.070 0.034 0.000 2.834 14 H HA 0.350 4.906 4.556 0.000 0.000 0.369 14 H C 0.073 175.414 175.328 0.021 0.000 1.174 14 H CA -0.716 55.338 56.048 0.010 0.000 1.165 14 H CB 1.650 31.401 29.762 -0.019 0.000 1.820 14 H HN -0.063 nan 8.280 nan 0.000 0.558 15 D N 0.409 120.893 120.400 0.140 0.000 2.182 15 D HA -0.144 4.496 4.640 0.000 0.000 0.201 15 D C 1.134 177.484 176.300 0.084 0.000 0.986 15 D CA 1.423 55.473 54.000 0.083 0.000 0.847 15 D CB -0.126 40.707 40.800 0.055 0.000 0.942 15 D HN 0.619 nan 8.370 nan 0.000 0.467 16 D N -0.351 120.101 120.400 0.087 0.000 2.328 16 D HA -0.006 4.634 4.640 0.000 0.000 0.221 16 D C 0.211 176.569 176.300 0.096 0.000 1.072 16 D CA -0.016 54.018 54.000 0.057 0.000 0.850 16 D CB -0.226 40.572 40.800 -0.004 0.000 0.922 16 D HN 0.087 nan 8.370 nan 0.000 0.516 17 E N -0.111 120.185 120.200 0.160 0.000 2.248 17 E HA 0.461 4.811 4.350 0.000 0.000 0.272 17 E C -0.418 176.327 176.600 0.240 0.000 1.008 17 E CA -0.791 55.761 56.400 0.253 0.000 0.856 17 E CB 1.760 31.680 29.700 0.366 0.000 1.120 17 E HN 0.126 nan 8.360 nan 0.000 0.397 18 L N 1.664 123.067 121.223 0.300 0.000 2.307 18 L HA 0.313 4.653 4.340 0.000 0.000 0.282 18 L C -0.114 176.898 176.870 0.238 0.000 1.051 18 L CA -0.558 54.410 54.840 0.213 0.000 0.804 18 L CB 1.608 43.764 42.059 0.162 0.000 1.197 18 L HN 0.506 nan 8.230 nan 0.000 0.431 19 T N 4.832 119.461 114.554 0.125 0.000 2.749 19 T HA 0.497 4.847 4.350 0.000 0.000 0.295 19 T C -0.045 174.692 174.700 0.062 0.000 0.936 19 T CA -0.178 61.970 62.100 0.080 0.000 1.060 19 T CB 0.391 69.268 68.868 0.016 0.000 0.904 19 T HN 0.424 nan 8.240 nan 0.000 0.500 20 I N 0.230 120.850 120.570 0.083 0.000 2.828 20 I HA 0.813 4.983 4.170 0.000 0.000 0.302 20 I C -0.930 175.222 176.117 0.059 0.000 1.101 20 I CA -1.381 59.939 61.300 0.033 0.000 1.031 20 I CB 2.233 40.213 38.000 -0.034 0.000 1.231 20 I HN 0.240 nan 8.210 nan 0.000 0.427 21 R N 3.249 123.766 120.500 0.028 0.000 2.686 21 R HA 0.487 4.827 4.340 0.000 0.000 0.283 21 R C -1.033 175.275 176.300 0.015 0.000 0.978 21 R CA -1.093 55.028 56.100 0.034 0.000 0.897 21 R CB 2.438 32.749 30.300 0.018 0.000 1.192 21 R HN 0.623 nan 8.270 nan 0.000 0.457 22 V N 2.169 122.091 119.914 0.012 0.000 2.625 22 V HA 0.056 4.176 4.120 0.000 0.000 0.305 22 V C 1.606 177.680 176.094 -0.033 0.000 1.055 22 V CA 1.999 64.281 62.300 -0.030 0.000 1.209 22 V CB 0.166 31.954 31.823 -0.058 0.000 0.877 22 V HN 1.115 nan 8.190 nan 0.000 0.489 23 G N 3.335 112.110 108.800 -0.042 0.000 2.254 23 G HA2 -0.201 3.759 3.960 0.000 0.000 0.225 23 G HA3 -0.201 3.759 3.960 0.000 0.000 0.225 23 G C 0.080 174.965 174.900 -0.025 0.000 1.003 23 G CA 0.123 45.202 45.100 -0.034 0.000 0.622 23 G HN 0.682 nan 8.290 nan 0.000 0.507 24 E N 0.904 121.090 120.200 -0.024 0.000 2.398 24 E HA 0.377 4.727 4.350 0.000 0.000 0.263 24 E C 0.469 177.054 176.600 -0.025 0.000 1.046 24 E CA -0.177 56.208 56.400 -0.025 0.000 0.908 24 E CB 0.691 30.372 29.700 -0.032 0.000 0.963 24 E HN 0.257 nan 8.360 nan 0.000 0.431 25 I N 4.197 124.757 120.570 -0.017 0.000 2.315 25 I HA 0.155 4.325 4.170 0.000 0.000 0.291 25 I C -0.042 176.068 176.117 -0.013 0.000 1.006 25 I CA -0.543 60.756 61.300 -0.002 0.000 1.265 25 I CB 0.468 38.473 38.000 0.007 0.000 1.387 25 I HN 0.341 nan 8.210 nan 0.000 0.475 26 I N 7.005 127.566 120.570 -0.015 0.000 2.352 26 I HA 0.263 4.433 4.170 0.000 0.000 0.290 26 I C 0.772 176.926 176.117 0.061 0.000 1.036 26 I CA -0.336 60.941 61.300 -0.037 0.000 1.336 26 I CB 0.351 38.243 38.000 -0.180 0.000 1.407 26 I HN 0.515 nan 8.210 nan 0.000 0.497 27 R N 4.656 125.190 120.500 0.056 0.000 2.540 27 R HA 0.355 4.695 4.340 0.000 0.000 0.287 27 R C 0.199 176.557 176.300 0.097 0.000 0.980 27 R CA -0.796 55.351 56.100 0.078 0.000 0.966 27 R CB 0.955 31.286 30.300 0.051 0.000 1.106 27 R HN 0.729 nan 8.270 nan 0.000 0.480 28 N N 0.542 119.306 118.700 0.107 0.000 2.708 28 N HA -0.168 4.572 4.740 0.000 0.000 0.255 28 N C -1.090 174.491 175.510 0.117 0.000 1.046 28 N CA -0.088 53.023 53.050 0.101 0.000 0.715 28 N CB -0.171 38.358 38.487 0.071 0.000 0.895 28 N HN 0.391 nan 8.380 nan 0.000 0.545 29 V N 1.465 121.477 119.914 0.162 0.000 2.614 29 V HA 0.215 4.335 4.120 0.000 0.000 0.291 29 V C 0.646 176.790 176.094 0.084 0.000 1.049 29 V CA 0.527 62.907 62.300 0.135 0.000 1.038 29 V CB 1.415 33.312 31.823 0.122 0.000 0.980 29 V HN 0.220 nan 8.190 nan 0.000 0.481 30 K N 3.284 123.697 120.400 0.022 0.000 2.426 30 K HA 0.500 4.820 4.320 0.000 0.000 0.251 30 K C -0.793 175.780 176.600 -0.044 0.000 0.941 30 K CA -1.124 55.169 56.287 0.008 0.000 0.808 30 K CB 1.840 34.350 32.500 0.016 0.000 1.265 30 K HN 0.335 nan 8.250 nan 0.000 0.432 31 K N 1.961 122.347 120.400 -0.023 0.000 2.355 31 K HA 0.282 4.602 4.320 0.000 0.000 0.270 31 K C -0.198 176.379 176.600 -0.039 0.000 1.003 31 K CA 0.059 56.324 56.287 -0.036 0.000 0.957 31 K CB 0.400 32.897 32.500 -0.005 0.000 0.939 31 K HN 0.478 nan 8.250 nan 0.000 0.482 32 L N 1.813 123.010 121.223 -0.044 0.000 2.322 32 L HA 0.236 4.576 4.340 0.000 0.000 0.269 32 L C 1.983 178.841 176.870 -0.019 0.000 1.012 32 L CA -0.459 54.360 54.840 -0.034 0.000 0.815 32 L CB 1.490 43.525 42.059 -0.041 0.000 1.295 32 L HN 0.646 nan 8.230 nan 0.000 0.438 33 Q N 0.467 120.252 119.800 -0.026 0.000 2.133 33 Q HA -0.156 4.185 4.340 0.000 0.000 0.208 33 Q C 0.128 176.121 176.000 -0.012 0.000 0.991 33 Q CA 1.386 57.176 55.803 -0.021 0.000 0.867 33 Q CB 0.238 28.957 28.738 -0.033 0.000 0.911 33 Q HN 0.462 nan 8.270 nan 0.000 0.417 34 E N 2.094 122.283 120.200 -0.019 0.000 2.417 34 E HA -0.035 4.315 4.350 0.000 0.000 0.261 34 E C -0.522 176.128 176.600 0.084 0.000 1.000 34 E CA 0.197 56.603 56.400 0.009 0.000 0.919 34 E CB 0.614 30.275 29.700 -0.064 0.000 0.955 34 E HN 0.221 nan 8.360 nan 0.000 0.455 35 E N 0.848 121.100 120.200 0.087 0.000 2.366 35 E HA 0.107 4.457 4.350 0.000 0.000 0.266 35 E C 0.775 177.463 176.600 0.147 0.000 1.015 35 E CA 0.615 57.065 56.400 0.085 0.000 0.906 35 E CB 0.695 30.429 29.700 0.057 0.000 0.979 35 E HN 0.775 nan 8.360 nan 0.000 0.443 36 G N 3.686 112.518 108.800 0.054 0.000 2.175 36 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 36 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 36 G C -0.443 174.275 174.900 -0.303 0.000 0.982 36 G CA 0.029 45.082 45.100 -0.079 0.000 0.641 36 G HN 0.439 nan 8.290 nan 0.000 0.527 37 W N -0.268 120.924 121.300 -0.181 0.000 2.844 37 W HA 0.817 5.477 4.660 0.000 0.000 0.340 37 W C 0.145 176.417 176.519 -0.412 0.000 1.093 37 W CA -0.993 56.169 57.345 -0.305 0.000 1.212 37 W CB 1.373 30.685 29.460 -0.247 0.000 1.422 37 W HN 0.086 nan 8.180 nan 0.000 0.515 38 L N 1.425 122.339 121.223 -0.515 0.000 2.309 38 L HA 0.627 4.967 4.340 0.000 0.000 0.261 38 L C -0.399 176.044 176.870 -0.712 0.000 1.021 38 L CA -1.252 53.177 54.840 -0.685 0.000 0.823 38 L CB 2.352 43.831 42.059 -0.967 0.000 1.366 38 L HN 0.472 nan 8.230 nan 0.000 0.423 39 E N 0.044 120.043 120.200 -0.334 0.000 2.238 39 E HA 0.783 5.133 4.350 0.000 0.000 0.267 39 E C -0.961 175.732 176.600 0.155 0.000 0.887 39 E CA -0.565 55.805 56.400 -0.050 0.000 0.769 39 E CB 2.433 32.120 29.700 -0.022 0.000 1.187 39 E HN 0.685 nan 8.360 nan 0.000 0.416 40 G N 1.879 110.867 108.800 0.313 0.000 2.495 40 G HA2 0.232 4.192 3.960 0.000 0.000 0.294 40 G HA3 0.232 4.192 3.960 0.000 0.000 0.294 40 G C -1.692 173.305 174.900 0.162 0.000 1.397 40 G CA -0.789 44.461 45.100 0.250 0.000 0.790 40 G HN 0.567 nan 8.290 nan 0.000 0.486 41 E N -0.596 119.662 120.200 0.097 0.000 2.171 41 E HA 0.610 4.960 4.350 0.000 0.000 0.271 41 E C -1.685 174.929 176.600 0.024 0.000 0.916 41 E CA -0.732 55.703 56.400 0.058 0.000 0.774 41 E CB 1.882 31.613 29.700 0.051 0.000 1.128 41 E HN 0.417 nan 8.360 nan 0.000 0.403 42 L N 5.093 126.325 121.223 0.014 0.000 2.438 42 L HA 0.377 4.717 4.340 0.000 0.000 0.270 42 L C -0.793 176.081 176.870 0.006 0.000 0.972 42 L CA -0.244 54.593 54.840 -0.005 0.000 0.831 42 L CB 1.509 43.547 42.059 -0.034 0.000 1.273 42 L HN 0.760 nan 8.230 nan 0.000 0.405 43 N N 4.122 122.825 118.700 0.005 0.000 2.705 43 N HA -0.166 4.574 4.740 0.000 0.000 0.255 43 N C 0.917 176.434 175.510 0.012 0.000 1.008 43 N CA 1.816 54.871 53.050 0.007 0.000 0.742 43 N CB -0.972 37.518 38.487 0.005 0.000 0.906 43 N HN 1.548 nan 8.380 nan 0.000 0.541 44 G N -0.580 108.229 108.800 0.015 0.000 2.189 44 G HA2 -0.364 3.596 3.960 0.000 0.000 0.267 44 G HA3 -0.364 3.596 3.960 0.000 0.000 0.267 44 G C 0.044 174.957 174.900 0.022 0.000 0.975 44 G CA 0.886 45.996 45.100 0.017 0.000 0.644 44 G HN 0.944 nan 8.290 nan 0.000 0.537 45 R N -0.395 120.121 120.500 0.026 0.000 2.686 45 R HA 0.710 5.050 4.340 0.000 0.000 0.286 45 R C -0.369 175.958 176.300 0.045 0.000 0.969 45 R CA -1.044 55.075 56.100 0.033 0.000 0.898 45 R CB 1.169 31.488 30.300 0.032 0.000 1.183 45 R HN 0.162 nan 8.270 nan 0.000 0.456 46 R N 1.603 122.133 120.500 0.051 0.000 2.532 46 R HA 0.610 4.950 4.340 0.000 0.000 0.295 46 R C -0.569 175.783 176.300 0.087 0.000 0.968 46 R CA -0.550 55.592 56.100 0.069 0.000 0.916 46 R CB 2.153 32.487 30.300 0.056 0.000 1.124 46 R HN 0.918 nan 8.270 nan 0.000 0.463 47 G N 1.547 110.426 108.800 0.132 0.000 2.495 47 G HA2 0.350 4.310 3.960 0.000 0.000 0.294 47 G HA3 0.350 4.310 3.960 0.000 0.000 0.294 47 G C -1.108 173.939 174.900 0.245 0.000 1.397 47 G CA -0.934 44.259 45.100 0.155 0.000 0.790 47 G HN 0.524 nan 8.290 nan 0.000 0.486 48 M N -0.484 119.248 119.600 0.220 0.000 2.573 48 M HA 0.958 5.438 4.480 0.000 0.000 0.309 48 M C -0.687 175.881 176.300 0.447 0.000 1.202 48 M CA -0.743 54.688 55.300 0.218 0.000 0.975 48 M CB 1.793 34.433 32.600 0.067 0.000 1.600 48 M HN 0.875 nan 8.290 nan 0.000 0.479 49 F N -2.213 117.878 119.950 0.234 0.000 2.741 49 F HA 0.851 5.378 4.527 0.000 0.000 0.311 49 F C -3.288 172.168 175.800 -0.574 0.000 1.149 49 F CA -2.345 55.555 58.000 -0.167 0.000 0.930 49 F CB 0.311 39.173 39.000 -0.231 0.000 1.312 49 F HN 0.353 nan 8.300 nan 0.000 0.450 50 P HA 0.234 nan 4.420 nan 0.000 0.282 50 P C -0.337 176.680 177.300 -0.471 0.000 1.249 50 P CA -0.158 62.136 63.100 -1.343 0.000 0.806 50 P CB 1.071 31.923 31.700 -1.413 0.000 0.984 51 D N 0.864 121.040 120.400 -0.373 0.000 2.347 51 D HA -0.135 4.505 4.640 0.000 0.000 0.215 51 D C 0.799 177.144 176.300 0.075 0.000 0.976 51 D CA 0.761 54.691 54.000 -0.117 0.000 0.884 51 D CB -0.876 39.838 40.800 -0.144 0.000 0.915 51 D HN 0.291 nan 8.370 nan 0.000 0.526 52 N N 0.185 118.951 118.700 0.110 0.000 2.398 52 N HA -0.082 4.658 4.740 0.000 0.000 0.188 52 N C 0.359 175.908 175.510 0.065 0.000 1.122 52 N CA 0.032 53.121 53.050 0.066 0.000 0.866 52 N CB -0.446 37.997 38.487 -0.074 0.000 0.970 52 N HN 0.165 nan 8.380 nan 0.000 0.462 53 F N 0.987 120.976 119.950 0.064 0.000 2.727 53 F HA 0.223 4.750 4.527 0.000 0.000 0.302 53 F C 1.074 177.000 175.800 0.209 0.000 1.097 53 F CA -0.514 57.602 58.000 0.193 0.000 1.330 53 F CB 0.201 39.268 39.000 0.112 0.000 1.084 53 F HN -0.108 nan 8.300 nan 0.000 0.578 54 V N -2.240 117.883 119.914 0.348 0.000 3.160 54 V HA 0.645 4.765 4.120 0.000 0.000 0.310 54 V C -0.914 175.378 176.094 0.329 0.000 1.181 54 V CA -1.308 61.177 62.300 0.308 0.000 1.047 54 V CB 2.335 34.369 31.823 0.352 0.000 1.068 54 V HN -0.012 nan 8.190 nan 0.000 0.441 55 K N 0.992 121.575 120.400 0.305 0.000 2.482 55 K HA 0.446 4.766 4.320 0.000 0.000 0.251 55 K C -0.516 176.024 176.600 -0.100 0.000 0.936 55 K CA -0.432 55.947 56.287 0.154 0.000 0.791 55 K CB 2.343 34.874 32.500 0.050 0.000 1.213 55 K HN 1.030 nan 8.250 nan 0.000 0.428 56 E N 4.788 124.689 120.200 -0.498 0.000 2.417 56 E HA 0.016 4.366 4.350 0.000 0.000 0.261 56 E C -0.734 175.595 176.600 -0.452 0.000 1.000 56 E CA -0.177 55.580 56.400 -1.073 0.000 0.919 56 E CB 0.436 29.678 29.700 -0.763 0.000 0.955 56 E HN 0.456 nan 8.360 nan 0.000 0.455 57 I N 5.404 125.754 120.570 -0.368 0.000 2.396 57 I HA 0.136 4.306 4.170 0.000 0.000 0.289 57 I C 0.489 176.521 176.117 -0.140 0.000 1.056 57 I CA 0.016 61.213 61.300 -0.172 0.000 1.365 57 I CB 0.804 38.744 38.000 -0.100 0.000 1.407 57 I HN 0.445 nan 8.210 nan 0.000 0.509 58 K N 0.000 120.340 120.400 -0.100 0.000 2.780 58 K HA 0.000 4.320 4.320 0.000 0.000 0.191 58 K CA 0.000 56.245 56.287 -0.071 0.000 0.838 58 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543