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_I 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 0.000 176.213 176.094 0.198 0.000 1.182 2 V CA 0.000 62.376 62.300 0.126 0.000 1.235 2 V CB 0.000 31.913 31.823 0.150 0.000 1.184 3 D N 2.156 122.644 120.400 0.147 0.000 2.181 3 D HA 0.689 5.337 4.640 0.013 0.000 0.248 3 D C -0.955 175.494 176.300 0.248 0.000 1.020 3 D CA 0.016 54.134 54.000 0.196 0.000 0.891 3 D CB 2.032 42.891 40.800 0.097 0.000 1.187 3 D HN 0.680 nan 8.370 nan 0.000 0.443 4 Y N -0.163 120.158 120.300 0.036 0.000 2.509 4 Y HA 0.448 5.006 4.550 0.015 0.000 0.341 4 Y C 0.519 176.408 175.900 -0.020 0.000 1.038 4 Y CA -1.291 56.824 58.100 0.025 0.000 1.089 4 Y CB 1.759 40.260 38.460 0.069 0.000 1.241 4 Y HN 0.166 nan 8.280 nan 0.000 0.468 5 I N -0.089 120.547 120.570 0.111 0.000 2.428 5 I HA 0.559 4.737 4.170 0.013 0.000 0.296 5 I C -0.880 175.256 176.117 0.031 0.000 0.985 5 I CA -1.084 60.238 61.300 0.036 0.000 1.260 5 I CB 1.310 39.305 38.000 -0.008 0.000 1.389 5 I HN 0.163 nan 8.210 nan 0.000 0.484 6 V N 5.563 125.465 119.914 -0.019 0.000 2.488 6 V HA 0.146 4.274 4.120 0.013 0.000 0.277 6 V C 0.952 177.013 176.094 -0.056 0.000 1.046 6 V CA -0.035 62.251 62.300 -0.023 0.000 0.986 6 V CB 0.724 32.521 31.823 -0.043 0.000 0.989 6 V HN 0.847 nan 8.190 nan 0.000 0.475 7 E N 3.283 123.430 120.200 -0.089 0.000 2.389 7 E HA 0.137 4.495 4.350 0.013 0.000 0.199 7 E C -0.830 175.375 176.600 -0.658 0.000 0.978 7 E CA 0.534 56.714 56.400 -0.367 0.000 0.912 7 E CB 0.741 30.167 29.700 -0.457 0.000 0.907 7 E HN 0.730 nan 8.360 nan 0.000 0.494 8 Y N 0.912 121.257 120.300 0.076 0.000 2.421 8 Y HA 0.192 4.749 4.550 0.012 0.000 0.339 8 Y C -0.349 175.714 175.900 0.270 0.000 0.996 8 Y CA -1.383 56.783 58.100 0.110 0.000 1.046 8 Y CB 1.300 39.734 38.460 -0.044 0.000 1.226 8 Y HN -0.222 nan 8.280 nan 0.000 0.445 9 D N 2.133 122.737 120.400 0.340 0.000 2.525 9 D HA -0.065 4.583 4.640 0.013 0.000 0.235 9 D C -0.968 175.571 176.300 0.398 0.000 1.137 9 D CA 1.022 55.183 54.000 0.268 0.000 0.868 9 D CB 0.461 41.353 40.800 0.154 0.000 1.180 9 D HN 0.518 nan 8.370 nan 0.000 0.465 10 Y N 1.188 121.541 120.300 0.088 0.000 2.442 10 Y HA 0.238 4.794 4.550 0.010 0.000 0.344 10 Y C -1.204 174.648 175.900 -0.080 0.000 0.976 10 Y CA -0.951 57.078 58.100 -0.118 0.000 1.040 10 Y CB 1.626 39.775 38.460 -0.518 0.000 1.228 10 Y HN 0.127 nan 8.280 nan 0.000 0.451 11 D N 4.485 124.286 120.400 -0.998 0.000 2.256 11 D HA 0.454 5.102 4.640 0.013 0.000 0.240 11 D C -0.648 175.179 176.300 -0.788 0.000 1.062 11 D CA -0.155 53.462 54.000 -0.638 0.000 0.832 11 D CB 1.831 42.405 40.800 -0.377 0.000 1.135 11 D HN 0.778 nan 8.370 nan 0.000 0.484 12 A N 1.970 124.614 122.820 -0.293 0.000 2.511 12 A HA 0.156 4.484 4.320 0.013 0.000 0.242 12 A C 1.096 178.614 177.584 -0.110 0.000 1.069 12 A CA -0.106 51.897 52.037 -0.056 0.000 0.763 12 A CB 0.520 19.558 19.000 0.064 0.000 1.001 12 A HN 0.468 nan 8.150 nan 0.000 0.498 13 V N 3.372 123.245 119.914 -0.068 0.000 3.621 13 V HA 0.136 4.264 4.120 0.013 0.000 0.263 13 V C 0.434 176.288 176.094 -0.400 0.000 1.272 13 V CA 0.777 62.938 62.300 -0.232 0.000 1.080 13 V CB -0.581 31.089 31.823 -0.255 0.000 0.816 13 V HN 0.868 nan 8.190 nan 0.000 0.451 14 H N -0.878 118.223 119.070 0.052 0.000 2.797 14 H HA 0.346 4.908 4.556 0.010 0.000 0.372 14 H C 0.103 175.453 175.328 0.036 0.000 1.168 14 H CA -0.716 55.349 56.048 0.028 0.000 1.163 14 H CB 1.768 31.535 29.762 0.008 0.000 1.778 14 H HN -0.054 nan 8.280 nan 0.000 0.551 15 D N 0.410 120.904 120.400 0.157 0.000 2.182 15 D HA -0.142 4.506 4.640 0.013 0.000 0.201 15 D C 0.944 177.301 176.300 0.096 0.000 0.986 15 D CA 1.403 55.460 54.000 0.095 0.000 0.847 15 D CB -0.071 40.767 40.800 0.063 0.000 0.942 15 D HN 0.605 nan 8.370 nan 0.000 0.467 16 D N -0.137 120.324 120.400 0.102 0.000 2.358 16 D HA -0.005 4.643 4.640 0.013 0.000 0.224 16 D C 0.033 176.410 176.300 0.129 0.000 1.123 16 D CA -0.100 53.949 54.000 0.081 0.000 0.833 16 D CB -0.350 40.466 40.800 0.027 0.000 0.946 16 D HN 0.135 nan 8.370 nan 0.000 0.505 17 E N 0.101 120.417 120.200 0.194 0.000 2.227 17 E HA 0.427 4.785 4.350 0.013 0.000 0.268 17 E C -0.269 176.479 176.600 0.248 0.000 0.990 17 E CA -0.971 55.601 56.400 0.287 0.000 0.856 17 E CB 2.146 32.094 29.700 0.414 0.000 1.159 17 E HN 0.108 nan 8.360 nan 0.000 0.401 18 L N 1.840 123.242 121.223 0.298 0.000 2.292 18 L HA 0.231 4.579 4.340 0.013 0.000 0.284 18 L C -0.040 176.951 176.870 0.201 0.000 1.065 18 L CA -0.427 54.539 54.840 0.211 0.000 0.806 18 L CB 1.302 43.478 42.059 0.195 0.000 1.175 18 L HN 0.523 nan 8.230 nan 0.000 0.431 19 T N 5.250 119.862 114.554 0.098 0.000 2.794 19 T HA 0.449 4.807 4.350 0.013 0.000 0.296 19 T C -0.016 174.702 174.700 0.030 0.000 0.949 19 T CA -0.087 62.038 62.100 0.041 0.000 1.101 19 T CB 0.430 69.292 68.868 -0.009 0.000 0.905 19 T HN 0.456 nan 8.240 nan 0.000 0.516 20 I N 0.156 120.747 120.570 0.036 0.000 2.828 20 I HA 0.805 4.983 4.170 0.013 0.000 0.302 20 I C -0.928 175.204 176.117 0.025 0.000 1.101 20 I CA -1.341 59.958 61.300 -0.001 0.000 1.031 20 I CB 2.267 40.222 38.000 -0.075 0.000 1.231 20 I HN 0.270 nan 8.210 nan 0.000 0.427 21 R N 3.451 123.955 120.500 0.005 0.000 2.686 21 R HA 0.479 4.827 4.340 0.013 0.000 0.283 21 R C -1.102 175.200 176.300 0.003 0.000 0.978 21 R CA -1.051 55.060 56.100 0.018 0.000 0.897 21 R CB 2.584 32.889 30.300 0.008 0.000 1.192 21 R HN 0.622 nan 8.270 nan 0.000 0.457 22 V N 2.051 121.969 119.914 0.006 0.000 2.726 22 V HA -0.029 4.099 4.120 0.013 0.000 0.304 22 V C 1.596 177.670 176.094 -0.034 0.000 1.115 22 V CA 2.277 64.560 62.300 -0.029 0.000 1.264 22 V CB 0.372 32.170 31.823 -0.042 0.000 0.867 22 V HN 1.135 nan 8.190 nan 0.000 0.498 23 G N 3.411 112.184 108.800 -0.045 0.000 2.241 23 G HA2 -0.224 3.744 3.960 0.013 0.000 0.244 23 G HA3 -0.224 3.744 3.960 0.013 0.000 0.244 23 G C 0.112 174.994 174.900 -0.030 0.000 0.998 23 G CA 0.221 45.299 45.100 -0.037 0.000 0.621 23 G HN 0.690 nan 8.290 nan 0.000 0.519 24 E N 0.785 120.966 120.200 -0.031 0.000 2.392 24 E HA 0.396 4.754 4.350 0.013 0.000 0.264 24 E C 0.469 177.048 176.600 -0.035 0.000 1.024 24 E CA -0.273 56.107 56.400 -0.033 0.000 0.903 24 E CB 0.649 30.324 29.700 -0.041 0.000 0.963 24 E HN 0.251 nan 8.360 nan 0.000 0.432 25 I N 4.679 125.235 120.570 -0.023 0.000 2.331 25 I HA 0.226 4.404 4.170 0.013 0.000 0.292 25 I C 0.138 176.246 176.117 -0.015 0.000 0.998 25 I CA -0.311 60.984 61.300 -0.008 0.000 1.267 25 I CB 0.692 38.695 38.000 0.006 0.000 1.386 25 I HN 0.387 nan 8.210 nan 0.000 0.476 26 I N 6.951 127.511 120.570 -0.016 0.000 2.315 26 I HA 0.309 4.487 4.170 0.013 0.000 0.291 26 I C 0.495 176.651 176.117 0.065 0.000 1.006 26 I CA -0.670 60.613 61.300 -0.028 0.000 1.265 26 I CB 0.688 38.581 38.000 -0.178 0.000 1.387 26 I HN 0.494 nan 8.210 nan 0.000 0.475 27 R N 4.978 125.515 120.500 0.062 0.000 2.486 27 R HA 0.345 4.693 4.340 0.013 0.000 0.286 27 R C 0.009 176.367 176.300 0.096 0.000 0.999 27 R CA -0.817 55.331 56.100 0.080 0.000 0.993 27 R CB 0.673 31.006 30.300 0.054 0.000 1.084 27 R HN 0.772 nan 8.270 nan 0.000 0.487 28 N N 0.516 119.277 118.700 0.103 0.000 2.696 28 N HA -0.170 4.578 4.740 0.013 0.000 0.256 28 N C -1.090 174.483 175.510 0.105 0.000 1.031 28 N CA -0.077 53.030 53.050 0.095 0.000 0.730 28 N CB -0.137 38.390 38.487 0.067 0.000 0.894 28 N HN 0.381 nan 8.380 nan 0.000 0.544 29 V N 1.816 121.814 119.914 0.141 0.000 2.555 29 V HA 0.178 4.306 4.120 0.013 0.000 0.286 29 V C 0.573 176.701 176.094 0.058 0.000 1.044 29 V CA 0.443 62.801 62.300 0.096 0.000 1.026 29 V CB 1.364 33.213 31.823 0.044 0.000 0.981 29 V HN 0.197 nan 8.190 nan 0.000 0.480 30 K N 4.366 124.765 120.400 -0.003 0.000 2.316 30 K HA 0.525 4.853 4.320 0.013 0.000 0.251 30 K C -0.800 175.767 176.600 -0.055 0.000 0.934 30 K CA -1.083 55.200 56.287 -0.006 0.000 0.802 30 K CB 1.852 34.352 32.500 0.001 0.000 1.171 30 K HN 0.395 nan 8.250 nan 0.000 0.426 31 K N 1.979 122.365 120.400 -0.024 0.000 2.382 31 K HA 0.173 4.501 4.320 0.013 0.000 0.275 31 K C -0.199 176.378 176.600 -0.038 0.000 1.009 31 K CA -0.482 55.785 56.287 -0.032 0.000 0.970 31 K CB 0.308 32.810 32.500 0.003 0.000 0.934 31 K HN 0.268 nan 8.250 nan 0.000 0.479 32 L N 2.253 123.451 121.223 -0.043 0.000 2.334 32 L HA 0.171 4.519 4.340 0.013 0.000 0.272 32 L C 1.672 178.532 176.870 -0.018 0.000 1.020 32 L CA 0.102 54.922 54.840 -0.034 0.000 0.812 32 L CB 1.504 43.540 42.059 -0.037 0.000 1.264 32 L HN 0.579 nan 8.230 nan 0.000 0.439 33 Q N 0.354 120.138 119.800 -0.026 0.000 2.135 33 Q HA -0.153 4.196 4.340 0.013 0.000 0.204 33 Q C -0.286 175.703 176.000 -0.019 0.000 0.981 33 Q CA 1.134 56.924 55.803 -0.022 0.000 0.856 33 Q CB 0.044 28.764 28.738 -0.030 0.000 0.902 33 Q HN 0.553 nan 8.270 nan 0.000 0.425 34 E N 1.786 121.966 120.200 -0.034 0.000 2.465 34 E HA -0.066 4.292 4.350 0.013 0.000 0.260 34 E C -0.310 176.323 176.600 0.054 0.000 0.980 34 E CA 0.189 56.572 56.400 -0.029 0.000 0.927 34 E CB 0.376 30.004 29.700 -0.120 0.000 0.934 34 E HN 0.015 nan 8.360 nan 0.000 0.459 35 E N 2.083 122.326 120.200 0.072 0.000 2.324 35 E HA 0.127 4.485 4.350 0.013 0.000 0.271 35 E C 0.551 177.266 176.600 0.191 0.000 1.028 35 E CA 0.630 57.088 56.400 0.097 0.000 0.890 35 E CB 0.626 30.367 29.700 0.069 0.000 1.004 35 E HN 0.724 nan 8.360 nan 0.000 0.431 36 G N 4.076 112.952 108.800 0.126 0.000 2.143 36 G HA2 -0.261 3.707 3.960 0.013 0.000 0.249 36 G HA3 -0.261 3.707 3.960 0.013 0.000 0.249 36 G C -0.580 174.283 174.900 -0.063 0.000 0.981 36 G CA 0.274 45.411 45.100 0.061 0.000 0.665 36 G HN 0.458 nan 8.290 nan 0.000 0.528 37 W N -0.616 120.597 121.300 -0.146 0.000 2.819 37 W HA 0.798 5.463 4.660 0.008 0.000 0.337 37 W C 0.101 176.398 176.519 -0.370 0.000 1.077 37 W CA -0.980 56.209 57.345 -0.260 0.000 1.226 37 W CB 1.330 30.657 29.460 -0.221 0.000 1.419 37 W HN 0.081 nan 8.180 nan 0.000 0.502 38 L N 1.617 122.532 121.223 -0.514 0.000 2.323 38 L HA 0.563 4.911 4.340 0.013 0.000 0.265 38 L C -0.242 176.128 176.870 -0.834 0.000 1.012 38 L CA -1.204 53.205 54.840 -0.718 0.000 0.820 38 L CB 2.213 43.689 42.059 -0.971 0.000 1.334 38 L HN 0.344 nan 8.230 nan 0.000 0.427 39 E N 0.295 120.244 120.200 -0.419 0.000 2.199 39 E HA 0.706 5.064 4.350 0.013 0.000 0.269 39 E C -1.024 175.600 176.600 0.039 0.000 0.899 39 E CA -0.447 55.860 56.400 -0.156 0.000 0.772 39 E CB 2.354 32.018 29.700 -0.061 0.000 1.155 39 E HN 0.756 nan 8.360 nan 0.000 0.408 40 G N 2.450 111.394 108.800 0.240 0.000 2.600 40 G HA2 0.233 4.201 3.960 0.013 0.000 0.293 40 G HA3 0.233 4.201 3.960 0.013 0.000 0.293 40 G C -1.598 173.408 174.900 0.176 0.000 1.408 40 G CA -0.651 44.601 45.100 0.253 0.000 0.782 40 G HN 0.485 nan 8.290 nan 0.000 0.482 41 E N -0.634 119.634 120.200 0.113 0.000 2.171 41 E HA 0.602 4.960 4.350 0.013 0.000 0.271 41 E C -1.717 174.910 176.600 0.044 0.000 0.916 41 E CA -0.734 55.710 56.400 0.073 0.000 0.774 41 E CB 1.914 31.649 29.700 0.058 0.000 1.128 41 E HN 0.391 nan 8.360 nan 0.000 0.403 42 L N 5.322 126.564 121.223 0.032 0.000 2.476 42 L HA 0.396 4.744 4.340 0.013 0.000 0.269 42 L C -0.809 176.070 176.870 0.014 0.000 0.965 42 L CA -0.269 54.577 54.840 0.009 0.000 0.845 42 L CB 1.535 43.583 42.059 -0.018 0.000 1.259 42 L HN 0.731 nan 8.230 nan 0.000 0.403 43 N N 4.168 122.875 118.700 0.010 0.000 2.725 43 N HA -0.174 4.574 4.740 0.013 0.000 0.251 43 N C 0.909 176.428 175.510 0.016 0.000 1.031 43 N CA 1.770 54.827 53.050 0.011 0.000 0.720 43 N CB -0.986 37.506 38.487 0.007 0.000 0.930 43 N HN 1.567 nan 8.380 nan 0.000 0.543 44 G N -0.568 108.244 108.800 0.019 0.000 2.155 44 G HA2 -0.350 3.618 3.960 0.013 0.000 0.257 44 G HA3 -0.350 3.618 3.960 0.013 0.000 0.257 44 G C -0.008 174.908 174.900 0.026 0.000 0.983 44 G CA 0.807 45.920 45.100 0.021 0.000 0.676 44 G HN 0.878 nan 8.290 nan 0.000 0.528 45 R N -0.181 120.338 120.500 0.031 0.000 2.686 45 R HA 0.623 4.971 4.340 0.013 0.000 0.286 45 R C -0.319 176.012 176.300 0.053 0.000 0.969 45 R CA -0.982 55.141 56.100 0.039 0.000 0.898 45 R CB 1.080 31.402 30.300 0.037 0.000 1.183 45 R HN 0.219 nan 8.270 nan 0.000 0.456 46 R N 1.571 122.105 120.500 0.058 0.000 2.428 46 R HA 0.603 4.951 4.340 0.013 0.000 0.294 46 R C -0.266 176.090 176.300 0.093 0.000 1.000 46 R CA -0.575 55.570 56.100 0.075 0.000 0.960 46 R CB 2.031 32.366 30.300 0.058 0.000 1.076 46 R HN 0.871 nan 8.270 nan 0.000 0.475 47 G N 1.313 110.194 108.800 0.136 0.000 2.550 47 G HA2 0.333 4.301 3.960 0.013 0.000 0.293 47 G HA3 0.333 4.301 3.960 0.013 0.000 0.293 47 G C -1.278 173.753 174.900 0.219 0.000 1.402 47 G CA -0.859 44.336 45.100 0.159 0.000 0.784 47 G HN 0.344 nan 8.290 nan 0.000 0.482 48 M N 0.005 119.734 119.600 0.215 0.000 2.291 48 M HA 0.736 5.224 4.480 0.013 0.000 0.324 48 M C -0.618 175.916 176.300 0.390 0.000 1.148 48 M CA -0.260 55.170 55.300 0.218 0.000 1.104 48 M CB 1.208 33.958 32.600 0.249 0.000 1.483 48 M HN 0.613 nan 8.290 nan 0.000 0.467 49 F N 0.269 120.301 119.950 0.136 0.000 2.744 49 F HA 0.692 5.224 4.527 0.009 0.000 0.311 49 F C -3.194 172.100 175.800 -0.842 0.000 1.144 49 F CA -2.357 55.415 58.000 -0.380 0.000 0.938 49 F CB 0.277 39.117 39.000 -0.267 0.000 1.292 49 F HN 0.239 nan 8.300 nan 0.000 0.444 50 P HA 0.261 nan 4.420 nan 0.000 0.288 50 P C -0.315 176.755 177.300 -0.384 0.000 1.267 50 P CA -0.239 62.065 63.100 -1.328 0.000 0.815 50 P CB 1.377 32.221 31.700 -1.427 0.000 0.989 51 D N 1.278 121.501 120.400 -0.295 0.000 2.312 51 D HA -0.161 4.487 4.640 0.013 0.000 0.211 51 D C 0.865 177.229 176.300 0.108 0.000 0.964 51 D CA 0.914 54.895 54.000 -0.032 0.000 0.877 51 D CB -0.978 39.798 40.800 -0.038 0.000 0.924 51 D HN 0.303 nan 8.370 nan 0.000 0.515 52 N N 0.094 118.850 118.700 0.092 0.000 2.449 52 N HA -0.087 4.661 4.740 0.013 0.000 0.191 52 N C 0.291 175.823 175.510 0.037 0.000 1.161 52 N CA 0.059 53.139 53.050 0.050 0.000 0.863 52 N CB -0.512 37.932 38.487 -0.073 0.000 0.980 52 N HN 0.209 nan 8.380 nan 0.000 0.458 53 F N 0.400 120.392 119.950 0.070 0.000 2.704 53 F HA 0.240 4.777 4.527 0.017 0.000 0.304 53 F C 1.034 176.936 175.800 0.171 0.000 1.094 53 F CA -0.508 57.605 58.000 0.189 0.000 1.275 53 F CB 0.436 39.486 39.000 0.084 0.000 1.073 53 F HN -0.087 nan 8.300 nan 0.000 0.586 54 V N -2.195 117.906 119.914 0.313 0.000 3.158 54 V HA 0.634 4.762 4.120 0.013 0.000 0.311 54 V C -0.865 175.407 176.094 0.297 0.000 1.181 54 V CA -1.141 61.316 62.300 0.261 0.000 1.054 54 V CB 2.300 34.282 31.823 0.265 0.000 1.085 54 V HN -0.031 nan 8.190 nan 0.000 0.446 55 K N 0.909 121.470 120.400 0.268 0.000 2.513 55 K HA 0.396 4.724 4.320 0.013 0.000 0.251 55 K C -0.683 175.805 176.600 -0.188 0.000 0.939 55 K CA -0.425 55.923 56.287 0.101 0.000 0.793 55 K CB 2.487 34.995 32.500 0.015 0.000 1.241 55 K HN 1.037 nan 8.250 nan 0.000 0.431 56 E N 4.464 124.311 120.200 -0.589 0.000 2.415 56 E HA 0.032 4.390 4.350 0.013 0.000 0.263 56 E C -0.609 175.723 176.600 -0.447 0.000 0.995 56 E CA -0.184 55.565 56.400 -1.084 0.000 0.915 56 E CB 0.533 29.713 29.700 -0.866 0.000 0.951 56 E HN 0.446 nan 8.360 nan 0.000 0.449 57 I N 5.325 125.689 120.570 -0.343 0.000 2.379 57 I HA 0.088 4.266 4.170 0.013 0.000 0.290 57 I C 0.054 176.094 176.117 -0.128 0.000 1.063 57 I CA 0.123 61.327 61.300 -0.159 0.000 1.351 57 I CB 0.576 38.526 38.000 -0.082 0.000 1.410 57 I HN 0.427 nan 8.210 nan 0.000 0.505 58 K N 0.000 120.341 120.400 -0.098 0.000 2.780 58 K HA 0.000 4.328 4.320 0.013 0.000 0.191 58 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 58 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543