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_H 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 0.000 176.192 176.094 0.163 0.000 1.182 2 V CA 0.000 62.359 62.300 0.099 0.000 1.235 2 V CB 0.000 31.901 31.823 0.130 0.000 1.184 3 D N 2.376 122.831 120.400 0.093 0.000 2.181 3 D HA 0.688 5.327 4.640 -0.001 0.000 0.248 3 D C -0.967 175.405 176.300 0.120 0.000 1.020 3 D CA 0.036 54.123 54.000 0.145 0.000 0.891 3 D CB 2.020 42.863 40.800 0.071 0.000 1.187 3 D HN 0.656 nan 8.370 nan 0.000 0.443 4 Y N 0.086 120.414 120.300 0.045 0.000 2.509 4 Y HA 0.453 5.002 4.550 -0.001 0.000 0.341 4 Y C 0.186 176.087 175.900 0.001 0.000 1.038 4 Y CA -1.081 57.044 58.100 0.042 0.000 1.089 4 Y CB 2.150 40.668 38.460 0.097 0.000 1.241 4 Y HN 0.202 nan 8.280 nan 0.000 0.468 5 I N 2.554 123.193 120.570 0.116 0.000 2.385 5 I HA 0.380 4.550 4.170 -0.001 0.000 0.294 5 I C -0.996 175.153 176.117 0.054 0.000 0.988 5 I CA -0.709 60.620 61.300 0.047 0.000 1.265 5 I CB 0.774 38.772 38.000 -0.003 0.000 1.388 5 I HN 0.301 nan 8.210 nan 0.000 0.480 6 V N 8.047 127.966 119.914 0.009 0.000 2.488 6 V HA 0.167 4.287 4.120 -0.001 0.000 0.277 6 V C 0.748 176.815 176.094 -0.044 0.000 1.046 6 V CA 0.049 62.353 62.300 0.007 0.000 0.986 6 V CB 1.011 32.827 31.823 -0.012 0.000 0.989 6 V HN 0.821 nan 8.190 nan 0.000 0.475 7 E N 3.221 123.371 120.200 -0.084 0.000 2.465 7 E HA 0.170 4.519 4.350 -0.001 0.000 0.209 7 E C -0.950 175.215 176.600 -0.726 0.000 0.951 7 E CA 0.400 56.565 56.400 -0.391 0.000 0.997 7 E CB 0.879 30.287 29.700 -0.486 0.000 1.025 7 E HN 0.738 nan 8.360 nan 0.000 0.500 8 Y N 0.592 120.956 120.300 0.106 0.000 2.470 8 Y HA 0.229 4.778 4.550 -0.001 0.000 0.341 8 Y C -0.439 175.664 175.900 0.337 0.000 1.021 8 Y CA -1.445 56.748 58.100 0.155 0.000 1.025 8 Y CB 1.209 39.673 38.460 0.007 0.000 1.266 8 Y HN -0.243 nan 8.280 nan 0.000 0.448 9 D N 1.919 122.560 120.400 0.401 0.000 2.493 9 D HA -0.008 4.631 4.640 -0.001 0.000 0.240 9 D C -1.081 175.455 176.300 0.393 0.000 1.142 9 D CA 0.891 55.070 54.000 0.298 0.000 0.872 9 D CB 0.300 41.207 40.800 0.179 0.000 1.173 9 D HN 0.513 nan 8.370 nan 0.000 0.467 10 Y N 1.433 121.763 120.300 0.050 0.000 2.425 10 Y HA 0.277 4.827 4.550 -0.001 0.000 0.344 10 Y C -1.136 174.695 175.900 -0.114 0.000 0.969 10 Y CA -0.941 57.031 58.100 -0.213 0.000 1.052 10 Y CB 1.559 39.687 38.460 -0.553 0.000 1.215 10 Y HN 0.146 nan 8.280 nan 0.000 0.451 11 D N 4.465 124.233 120.400 -1.053 0.000 2.308 11 D HA 0.448 5.087 4.640 -0.001 0.000 0.242 11 D C -0.783 175.007 176.300 -0.850 0.000 1.059 11 D CA -0.197 53.402 54.000 -0.668 0.000 0.830 11 D CB 1.829 42.419 40.800 -0.349 0.000 1.161 11 D HN 0.752 nan 8.370 nan 0.000 0.494 12 A N 1.980 124.583 122.820 -0.363 0.000 2.488 12 A HA 0.202 4.521 4.320 -0.001 0.000 0.249 12 A C 1.100 178.633 177.584 -0.085 0.000 1.083 12 A CA -0.161 51.819 52.037 -0.095 0.000 0.768 12 A CB 0.480 19.512 19.000 0.052 0.000 1.017 12 A HN 0.467 nan 8.150 nan 0.000 0.496 13 V N 3.402 123.329 119.914 0.022 0.000 3.565 13 V HA 0.112 4.232 4.120 -0.001 0.000 0.260 13 V C 0.621 176.623 176.094 -0.154 0.000 1.231 13 V CA 0.837 63.112 62.300 -0.043 0.000 1.100 13 V CB -0.679 31.157 31.823 0.021 0.000 0.807 13 V HN 0.839 nan 8.190 nan 0.000 0.454 14 H N -0.519 118.570 119.070 0.032 0.000 2.747 14 H HA 0.292 4.848 4.556 -0.000 0.000 0.371 14 H C 0.084 175.424 175.328 0.020 0.000 1.161 14 H CA -0.657 55.399 56.048 0.013 0.000 1.167 14 H CB 2.152 31.910 29.762 -0.007 0.000 1.732 14 H HN 0.009 nan 8.280 nan 0.000 0.544 15 D N 0.482 120.958 120.400 0.128 0.000 2.182 15 D HA -0.150 4.490 4.640 -0.001 0.000 0.201 15 D C 1.077 177.428 176.300 0.085 0.000 0.986 15 D CA 1.362 55.410 54.000 0.079 0.000 0.847 15 D CB -0.037 40.794 40.800 0.051 0.000 0.942 15 D HN 0.612 nan 8.370 nan 0.000 0.467 16 D N -0.001 120.453 120.400 0.091 0.000 2.358 16 D HA -0.028 4.612 4.640 -0.001 0.000 0.224 16 D C -0.016 176.340 176.300 0.093 0.000 1.123 16 D CA -0.113 53.924 54.000 0.062 0.000 0.833 16 D CB -0.373 40.435 40.800 0.014 0.000 0.946 16 D HN 0.169 nan 8.370 nan 0.000 0.505 17 E N 0.047 120.340 120.200 0.156 0.000 2.250 17 E HA 0.494 4.844 4.350 -0.001 0.000 0.269 17 E C -0.221 176.523 176.600 0.239 0.000 1.018 17 E CA -0.974 55.578 56.400 0.252 0.000 0.873 17 E CB 1.966 31.891 29.700 0.376 0.000 1.134 17 E HN 0.089 nan 8.360 nan 0.000 0.403 18 L N 1.199 122.609 121.223 0.310 0.000 2.307 18 L HA 0.289 4.629 4.340 -0.001 0.000 0.282 18 L C 0.047 177.039 176.870 0.204 0.000 1.051 18 L CA -0.579 54.388 54.840 0.212 0.000 0.804 18 L CB 1.614 43.774 42.059 0.169 0.000 1.197 18 L HN 0.486 nan 8.230 nan 0.000 0.431 19 T N 4.892 119.498 114.554 0.087 0.000 2.749 19 T HA 0.497 4.847 4.350 -0.001 0.000 0.295 19 T C -0.124 174.590 174.700 0.023 0.000 0.936 19 T CA -0.157 61.958 62.100 0.026 0.000 1.060 19 T CB 0.215 69.073 68.868 -0.016 0.000 0.904 19 T HN 0.416 nan 8.240 nan 0.000 0.500 20 I N 0.697 121.289 120.570 0.037 0.000 2.785 20 I HA 0.836 5.006 4.170 -0.001 0.000 0.302 20 I C -0.932 175.206 176.117 0.035 0.000 1.069 20 I CA -1.322 59.981 61.300 0.005 0.000 1.045 20 I CB 2.122 40.083 38.000 -0.066 0.000 1.236 20 I HN 0.219 nan 8.210 nan 0.000 0.429 21 R N 3.460 123.970 120.500 0.016 0.000 2.686 21 R HA 0.481 4.821 4.340 -0.001 0.000 0.286 21 R C -1.031 175.280 176.300 0.017 0.000 0.969 21 R CA -1.147 54.970 56.100 0.028 0.000 0.898 21 R CB 2.345 32.653 30.300 0.012 0.000 1.183 21 R HN 0.638 nan 8.270 nan 0.000 0.456 22 V N 2.483 122.411 119.914 0.023 0.000 2.678 22 V HA 0.000 4.120 4.120 -0.001 0.000 0.304 22 V C 1.644 177.724 176.094 -0.023 0.000 1.086 22 V CA 2.205 64.496 62.300 -0.014 0.000 1.246 22 V CB 0.216 32.023 31.823 -0.026 0.000 0.861 22 V HN 1.091 nan 8.190 nan 0.000 0.491 23 G N 3.350 112.129 108.800 -0.036 0.000 2.241 23 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.244 23 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.244 23 G C 0.088 174.975 174.900 -0.022 0.000 0.998 23 G CA 0.217 45.299 45.100 -0.030 0.000 0.621 23 G HN 0.699 nan 8.290 nan 0.000 0.519 24 E N 0.729 120.916 120.200 -0.021 0.000 2.383 24 E HA 0.419 4.768 4.350 -0.001 0.000 0.264 24 E C 0.250 176.837 176.600 -0.022 0.000 1.050 24 E CA -0.381 56.006 56.400 -0.022 0.000 0.896 24 E CB 0.864 30.547 29.700 -0.029 0.000 0.982 24 E HN 0.196 nan 8.360 nan 0.000 0.424 25 I N 3.689 124.251 120.570 -0.013 0.000 2.331 25 I HA 0.235 4.405 4.170 -0.001 0.000 0.292 25 I C 0.152 176.269 176.117 -0.001 0.000 0.998 25 I CA -0.300 61.002 61.300 0.002 0.000 1.267 25 I CB 0.520 38.526 38.000 0.009 0.000 1.386 25 I HN 0.402 nan 8.210 nan 0.000 0.476 26 I N 7.020 127.597 120.570 0.011 0.000 2.321 26 I HA 0.309 4.478 4.170 -0.001 0.000 0.291 26 I C 0.568 176.738 176.117 0.089 0.000 0.998 26 I CA -0.698 60.600 61.300 -0.003 0.000 1.227 26 I CB 0.693 38.613 38.000 -0.133 0.000 1.368 26 I HN 0.518 nan 8.210 nan 0.000 0.466 27 R N 5.578 126.123 120.500 0.075 0.000 2.486 27 R HA 0.341 4.680 4.340 -0.001 0.000 0.286 27 R C 0.020 176.388 176.300 0.112 0.000 0.999 27 R CA -0.679 55.476 56.100 0.091 0.000 0.993 27 R CB 0.806 31.141 30.300 0.059 0.000 1.084 27 R HN 0.810 nan 8.270 nan 0.000 0.487 28 N N 0.769 119.539 118.700 0.117 0.000 2.696 28 N HA -0.164 4.576 4.740 -0.001 0.000 0.256 28 N C -1.137 174.451 175.510 0.131 0.000 1.031 28 N CA 0.054 53.170 53.050 0.110 0.000 0.730 28 N CB -0.164 38.369 38.487 0.077 0.000 0.894 28 N HN 0.420 nan 8.380 nan 0.000 0.544 29 V N 1.663 121.687 119.914 0.184 0.000 2.614 29 V HA 0.203 4.322 4.120 -0.001 0.000 0.291 29 V C 0.596 176.749 176.094 0.098 0.000 1.049 29 V CA 0.409 62.802 62.300 0.155 0.000 1.038 29 V CB 1.411 33.325 31.823 0.151 0.000 0.980 29 V HN 0.200 nan 8.190 nan 0.000 0.481 30 K N 3.803 124.219 120.400 0.027 0.000 2.316 30 K HA 0.502 4.822 4.320 -0.001 0.000 0.251 30 K C -0.698 175.876 176.600 -0.042 0.000 0.934 30 K CA -1.082 55.211 56.287 0.010 0.000 0.802 30 K CB 1.739 34.246 32.500 0.012 0.000 1.171 30 K HN 0.341 nan 8.250 nan 0.000 0.426 31 K N 2.346 122.735 120.400 -0.018 0.000 2.401 31 K HA 0.196 4.515 4.320 -0.001 0.000 0.278 31 K C -0.042 176.536 176.600 -0.038 0.000 1.018 31 K CA 0.122 56.390 56.287 -0.032 0.000 0.981 31 K CB 0.349 32.849 32.500 0.000 0.000 0.933 31 K HN 0.485 nan 8.250 nan 0.000 0.477 32 L N 2.411 123.607 121.223 -0.045 0.000 2.334 32 L HA 0.203 4.543 4.340 -0.001 0.000 0.270 32 L C 1.937 178.794 176.870 -0.022 0.000 1.018 32 L CA -0.486 54.331 54.840 -0.038 0.000 0.811 32 L CB 1.129 43.159 42.059 -0.048 0.000 1.271 32 L HN 0.569 nan 8.230 nan 0.000 0.443 33 Q N -0.213 119.569 119.800 -0.031 0.000 2.084 33 Q HA -0.107 4.233 4.340 -0.001 0.000 0.202 33 Q C 0.184 176.173 176.000 -0.018 0.000 0.978 33 Q CA 0.959 56.747 55.803 -0.024 0.000 0.844 33 Q CB 0.057 28.775 28.738 -0.033 0.000 0.898 33 Q HN 0.403 nan 8.270 nan 0.000 0.426 34 E N 1.910 122.089 120.200 -0.035 0.000 2.465 34 E HA -0.072 4.278 4.350 -0.001 0.000 0.260 34 E C -0.390 176.255 176.600 0.074 0.000 0.980 34 E CA 0.357 56.746 56.400 -0.018 0.000 0.927 34 E CB 0.424 30.048 29.700 -0.127 0.000 0.934 34 E HN 0.108 nan 8.360 nan 0.000 0.459 35 E N 1.238 121.495 120.200 0.096 0.000 2.316 35 E HA 0.188 4.537 4.350 -0.001 0.000 0.275 35 E C 0.511 177.218 176.600 0.179 0.000 1.029 35 E CA 0.599 57.060 56.400 0.102 0.000 0.871 35 E CB 0.577 30.316 29.700 0.065 0.000 1.022 35 E HN 0.752 nan 8.360 nan 0.000 0.418 36 G N 3.853 112.699 108.800 0.077 0.000 2.148 36 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.254 36 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.254 36 G C -0.565 174.206 174.900 -0.215 0.000 0.981 36 G CA 0.335 45.408 45.100 -0.046 0.000 0.670 36 G HN 0.462 nan 8.290 nan 0.000 0.528 37 W N -0.685 120.519 121.300 -0.159 0.000 2.736 37 W HA 0.799 5.459 4.660 0.000 0.000 0.335 37 W C 0.143 176.440 176.519 -0.370 0.000 1.059 37 W CA -1.019 56.166 57.345 -0.267 0.000 1.226 37 W CB 1.327 30.649 29.460 -0.230 0.000 1.416 37 W HN 0.061 nan 8.180 nan 0.000 0.505 38 L N 1.566 122.526 121.223 -0.438 0.000 2.323 38 L HA 0.563 4.903 4.340 -0.001 0.000 0.265 38 L C -0.331 176.044 176.870 -0.826 0.000 1.012 38 L CA -1.182 53.243 54.840 -0.693 0.000 0.820 38 L CB 2.282 43.772 42.059 -0.949 0.000 1.334 38 L HN 0.366 nan 8.230 nan 0.000 0.427 39 E N 0.192 120.146 120.200 -0.410 0.000 2.210 39 E HA 0.682 5.031 4.350 -0.001 0.000 0.266 39 E C -0.993 175.673 176.600 0.109 0.000 0.883 39 E CA -0.421 55.905 56.400 -0.123 0.000 0.761 39 E CB 2.343 32.012 29.700 -0.052 0.000 1.156 39 E HN 0.753 nan 8.360 nan 0.000 0.412 40 G N 2.572 111.578 108.800 0.344 0.000 2.606 40 G HA2 0.250 4.209 3.960 -0.001 0.000 0.300 40 G HA3 0.250 4.209 3.960 -0.001 0.000 0.300 40 G C -1.479 173.538 174.900 0.196 0.000 1.360 40 G CA -0.605 44.672 45.100 0.295 0.000 0.783 40 G HN 0.462 nan 8.290 nan 0.000 0.484 41 E N -0.623 119.649 120.200 0.120 0.000 2.176 41 E HA 0.564 4.913 4.350 -0.001 0.000 0.267 41 E C -1.682 174.942 176.600 0.041 0.000 0.893 41 E CA -0.686 55.759 56.400 0.075 0.000 0.761 41 E CB 2.085 31.822 29.700 0.062 0.000 1.133 41 E HN 0.354 nan 8.360 nan 0.000 0.409 42 L N 4.743 125.981 121.223 0.026 0.000 2.438 42 L HA 0.356 4.696 4.340 -0.001 0.000 0.270 42 L C -0.318 176.558 176.870 0.010 0.000 0.972 42 L CA -0.154 54.688 54.840 0.002 0.000 0.831 42 L CB 1.481 43.522 42.059 -0.031 0.000 1.273 42 L HN 0.811 nan 8.230 nan 0.000 0.405 43 N N 4.163 122.867 118.700 0.008 0.000 2.714 43 N HA -0.219 4.521 4.740 -0.001 0.000 0.252 43 N C 0.938 176.457 175.510 0.014 0.000 1.014 43 N CA 0.861 53.916 53.050 0.009 0.000 0.735 43 N CB -0.495 37.996 38.487 0.006 0.000 0.924 43 N HN 1.470 nan 8.380 nan 0.000 0.540 44 G N -0.109 108.702 108.800 0.018 0.000 2.168 44 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.263 44 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.263 44 G C -0.020 174.895 174.900 0.025 0.000 0.977 44 G CA 0.801 45.913 45.100 0.020 0.000 0.659 44 G HN 0.677 nan 8.290 nan 0.000 0.533 45 R N 0.131 120.649 120.500 0.030 0.000 2.494 45 R HA 0.580 4.920 4.340 -0.001 0.000 0.305 45 R C 0.001 176.332 176.300 0.052 0.000 0.959 45 R CA -0.896 55.226 56.100 0.037 0.000 0.864 45 R CB 0.782 31.103 30.300 0.035 0.000 1.159 45 R HN 0.237 nan 8.270 nan 0.000 0.446 46 R N 1.722 122.257 120.500 0.058 0.000 2.428 46 R HA 0.554 4.893 4.340 -0.001 0.000 0.294 46 R C -0.240 176.117 176.300 0.096 0.000 1.000 46 R CA -0.506 55.641 56.100 0.078 0.000 0.960 46 R CB 1.974 32.312 30.300 0.062 0.000 1.076 46 R HN 0.849 nan 8.270 nan 0.000 0.475 47 G N 1.521 110.409 108.800 0.147 0.000 2.550 47 G HA2 0.340 4.299 3.960 -0.001 0.000 0.293 47 G HA3 0.340 4.299 3.960 -0.001 0.000 0.293 47 G C -1.123 173.932 174.900 0.258 0.000 1.402 47 G CA -0.871 44.331 45.100 0.169 0.000 0.784 47 G HN 0.318 nan 8.290 nan 0.000 0.482 48 M N 0.030 119.763 119.600 0.222 0.000 2.359 48 M HA 0.731 5.211 4.480 -0.001 0.000 0.322 48 M C -0.625 175.940 176.300 0.442 0.000 1.166 48 M CA -0.262 55.155 55.300 0.195 0.000 1.067 48 M CB 1.312 33.976 32.600 0.106 0.000 1.523 48 M HN 0.600 nan 8.290 nan 0.000 0.467 49 F N -0.461 119.642 119.950 0.255 0.000 2.725 49 F HA 0.638 5.164 4.527 -0.000 0.000 0.309 49 F C -3.249 172.294 175.800 -0.427 0.000 1.132 49 F CA -2.486 55.442 58.000 -0.120 0.000 0.957 49 F CB 0.214 39.120 39.000 -0.156 0.000 1.286 49 F HN 0.240 nan 8.300 nan 0.000 0.440 50 P HA 0.216 nan 4.420 nan 0.000 0.279 50 P C -0.055 177.051 177.300 -0.322 0.000 1.239 50 P CA -0.122 62.359 63.100 -1.032 0.000 0.789 50 P CB 0.958 31.986 31.700 -1.120 0.000 0.933 51 D N 1.771 121.993 120.400 -0.298 0.000 2.263 51 D HA -0.193 4.447 4.640 -0.001 0.000 0.208 51 D C 0.841 177.165 176.300 0.040 0.000 0.971 51 D CA 1.200 55.145 54.000 -0.092 0.000 0.867 51 D CB -0.981 39.760 40.800 -0.098 0.000 0.929 51 D HN 0.333 nan 8.370 nan 0.000 0.492 52 N N -0.067 118.639 118.700 0.011 0.000 2.461 52 N HA -0.093 4.647 4.740 -0.001 0.000 0.188 52 N C 0.471 175.942 175.510 -0.066 0.000 1.134 52 N CA 0.053 53.082 53.050 -0.035 0.000 0.878 52 N CB -0.534 37.863 38.487 -0.150 0.000 0.972 52 N HN 0.208 nan 8.380 nan 0.000 0.456 53 F N 0.724 120.705 119.950 0.052 0.000 2.695 53 F HA 0.218 4.744 4.527 -0.000 0.000 0.303 53 F C 1.024 176.934 175.800 0.182 0.000 1.091 53 F CA -0.452 57.656 58.000 0.181 0.000 1.300 53 F CB 0.495 39.542 39.000 0.078 0.000 1.071 53 F HN -0.103 nan 8.300 nan 0.000 0.578 54 V N -2.321 117.773 119.914 0.300 0.000 3.167 54 V HA 0.636 4.755 4.120 -0.001 0.000 0.310 54 V C -0.989 175.285 176.094 0.301 0.000 1.207 54 V CA -1.223 61.241 62.300 0.273 0.000 1.059 54 V CB 2.262 34.276 31.823 0.318 0.000 1.079 54 V HN -0.037 nan 8.190 nan 0.000 0.446 55 K N 0.871 121.460 120.400 0.314 0.000 2.553 55 K HA 0.394 4.713 4.320 -0.001 0.000 0.250 55 K C -0.620 175.932 176.600 -0.080 0.000 0.953 55 K CA -0.400 55.983 56.287 0.160 0.000 0.800 55 K CB 2.373 34.898 32.500 0.043 0.000 1.243 55 K HN 1.039 nan 8.250 nan 0.000 0.435 56 E N 4.520 124.472 120.200 -0.414 0.000 2.465 56 E HA -0.007 4.343 4.350 -0.001 0.000 0.260 56 E C -0.705 175.632 176.600 -0.439 0.000 0.980 56 E CA -0.115 55.687 56.400 -0.997 0.000 0.927 56 E CB 0.495 29.758 29.700 -0.728 0.000 0.934 56 E HN 0.459 nan 8.360 nan 0.000 0.459 57 I N 5.412 125.753 120.570 -0.380 0.000 2.379 57 I HA 0.077 4.246 4.170 -0.001 0.000 0.290 57 I C -0.005 176.025 176.117 -0.146 0.000 1.063 57 I CA 0.214 61.404 61.300 -0.183 0.000 1.351 57 I CB 0.592 38.524 38.000 -0.114 0.000 1.410 57 I HN 0.452 nan 8.210 nan 0.000 0.505 58 K N 0.000 120.337 120.400 -0.105 0.000 2.780 58 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 58 K CA 0.000 56.245 56.287 -0.070 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