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_C 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 0.000 176.225 176.094 0.219 0.000 1.182 2 V CA 0.000 62.390 62.300 0.150 0.000 1.235 2 V CB 0.000 31.950 31.823 0.211 0.000 1.184 3 D N 2.266 122.773 120.400 0.179 0.000 2.217 3 D HA 0.701 5.338 4.640 -0.006 0.000 0.248 3 D C -0.865 175.626 176.300 0.319 0.000 1.008 3 D CA -0.035 54.098 54.000 0.221 0.000 0.914 3 D CB 1.931 42.798 40.800 0.112 0.000 1.182 3 D HN 0.540 nan 8.370 nan 0.000 0.451 4 Y N -0.165 120.168 120.300 0.055 0.000 2.562 4 Y HA 0.454 5.001 4.550 -0.005 0.000 0.343 4 Y C 0.117 176.026 175.900 0.015 0.000 1.025 4 Y CA -1.228 56.905 58.100 0.055 0.000 1.082 4 Y CB 2.415 40.942 38.460 0.112 0.000 1.264 4 Y HN 0.184 nan 8.280 nan 0.000 0.478 5 I N 2.177 122.835 120.570 0.147 0.000 2.437 5 I HA 0.490 4.657 4.170 -0.006 0.000 0.298 5 I C -1.261 174.903 176.117 0.078 0.000 0.984 5 I CA -0.770 60.570 61.300 0.068 0.000 1.214 5 I CB 1.072 39.080 38.000 0.013 0.000 1.365 5 I HN 0.299 nan 8.210 nan 0.000 0.469 6 V N 8.002 127.935 119.914 0.032 0.000 2.461 6 V HA 0.216 4.333 4.120 -0.006 0.000 0.275 6 V C 0.814 176.909 176.094 0.000 0.000 1.047 6 V CA -0.102 62.222 62.300 0.039 0.000 0.955 6 V CB 1.023 32.852 31.823 0.010 0.000 0.988 6 V HN 0.823 nan 8.190 nan 0.000 0.471 7 E N 3.257 123.454 120.200 -0.004 0.000 2.413 7 E HA 0.149 4.495 4.350 -0.006 0.000 0.203 7 E C -0.876 175.400 176.600 -0.540 0.000 0.957 7 E CA 0.503 56.747 56.400 -0.260 0.000 0.950 7 E CB 0.854 30.383 29.700 -0.285 0.000 0.957 7 E HN 0.722 nan 8.360 nan 0.000 0.497 8 Y N 0.790 121.150 120.300 0.100 0.000 2.470 8 Y HA 0.204 4.751 4.550 -0.005 0.000 0.341 8 Y C -0.345 175.736 175.900 0.301 0.000 1.021 8 Y CA -1.341 56.843 58.100 0.140 0.000 1.025 8 Y CB 1.302 39.761 38.460 -0.002 0.000 1.266 8 Y HN -0.233 nan 8.280 nan 0.000 0.448 9 D N 2.115 122.738 120.400 0.372 0.000 2.493 9 D HA -0.020 4.617 4.640 -0.006 0.000 0.240 9 D C -0.999 175.552 176.300 0.418 0.000 1.142 9 D CA 0.943 55.120 54.000 0.295 0.000 0.872 9 D CB 0.517 41.425 40.800 0.179 0.000 1.173 9 D HN 0.534 nan 8.370 nan 0.000 0.467 10 Y N 1.177 121.538 120.300 0.102 0.000 2.477 10 Y HA 0.243 4.789 4.550 -0.007 0.000 0.347 10 Y C -1.251 174.617 175.900 -0.052 0.000 0.981 10 Y CA -0.947 57.096 58.100 -0.095 0.000 1.033 10 Y CB 1.675 39.872 38.460 -0.439 0.000 1.245 10 Y HN 0.124 nan 8.280 nan 0.000 0.455 11 D N 4.257 124.082 120.400 -0.958 0.000 2.308 11 D HA 0.463 5.099 4.640 -0.006 0.000 0.242 11 D C -0.744 175.046 176.300 -0.850 0.000 1.059 11 D CA -0.185 53.433 54.000 -0.636 0.000 0.830 11 D CB 1.869 42.464 40.800 -0.341 0.000 1.161 11 D HN 0.766 nan 8.370 nan 0.000 0.494 12 A N 1.604 124.222 122.820 -0.336 0.000 2.520 12 A HA 0.243 4.559 4.320 -0.006 0.000 0.245 12 A C 1.270 178.814 177.584 -0.067 0.000 1.072 12 A CA -0.225 51.760 52.037 -0.087 0.000 0.761 12 A CB 0.208 19.232 19.000 0.039 0.000 1.004 12 A HN 0.502 nan 8.150 nan 0.000 0.499 13 V N 0.203 120.142 119.914 0.042 0.000 3.643 13 V HA 0.296 4.412 4.120 -0.006 0.000 0.280 13 V C 0.633 176.815 176.094 0.148 0.000 1.351 13 V CA 0.737 63.075 62.300 0.062 0.000 1.073 13 V CB -1.068 30.792 31.823 0.063 0.000 0.863 13 V HN 0.874 nan 8.190 nan 0.000 0.436 14 H N -0.097 118.985 119.070 0.020 0.000 2.851 14 H HA 0.330 4.882 4.556 -0.007 0.000 0.372 14 H C -0.120 175.215 175.328 0.012 0.000 1.158 14 H CA -0.428 55.622 56.048 0.003 0.000 1.159 14 H CB 2.644 32.394 29.762 -0.020 0.000 1.757 14 H HN 0.062 nan 8.280 nan 0.000 0.546 15 D N 1.744 121.988 120.400 -0.259 0.000 2.182 15 D HA -0.145 4.491 4.640 -0.006 0.000 0.201 15 D C 0.747 176.995 176.300 -0.086 0.000 0.986 15 D CA 1.143 55.046 54.000 -0.162 0.000 0.847 15 D CB 0.146 40.828 40.800 -0.197 0.000 0.942 15 D HN 0.551 nan 8.370 nan 0.000 0.467 16 D N 0.565 120.912 120.400 -0.090 0.000 2.363 16 D HA 0.009 4.646 4.640 -0.006 0.000 0.220 16 D C 0.394 176.755 176.300 0.101 0.000 0.994 16 D CA 0.419 54.433 54.000 0.024 0.000 0.890 16 D CB 0.191 41.038 40.800 0.078 0.000 0.906 16 D HN 0.386 nan 8.370 nan 0.000 0.530 17 E N -0.131 120.157 120.200 0.147 0.000 2.250 17 E HA 0.390 4.737 4.350 -0.006 0.000 0.269 17 E C -0.634 176.103 176.600 0.229 0.000 1.018 17 E CA -0.928 55.621 56.400 0.248 0.000 0.873 17 E CB 1.826 31.741 29.700 0.359 0.000 1.134 17 E HN -0.109 nan 8.360 nan 0.000 0.403 18 L N 1.436 122.846 121.223 0.311 0.000 2.275 18 L HA 0.210 4.547 4.340 -0.006 0.000 0.288 18 L C -0.349 176.641 176.870 0.199 0.000 1.046 18 L CA 0.110 55.078 54.840 0.213 0.000 0.805 18 L CB 1.536 43.722 42.059 0.211 0.000 1.193 18 L HN 0.440 nan 8.230 nan 0.000 0.426 19 T N 6.349 120.955 114.554 0.088 0.000 2.779 19 T HA 0.482 4.829 4.350 -0.006 0.000 0.296 19 T C -0.038 174.679 174.700 0.029 0.000 0.938 19 T CA 0.065 62.186 62.100 0.035 0.000 1.119 19 T CB -0.199 68.661 68.868 -0.013 0.000 0.891 19 T HN 0.490 nan 8.240 nan 0.000 0.526 20 I N 0.640 121.240 120.570 0.049 0.000 2.785 20 I HA 0.820 4.987 4.170 -0.006 0.000 0.302 20 I C -0.756 175.387 176.117 0.044 0.000 1.069 20 I CA -1.362 59.945 61.300 0.012 0.000 1.045 20 I CB 2.141 40.108 38.000 -0.055 0.000 1.236 20 I HN 0.210 nan 8.210 nan 0.000 0.429 21 R N 3.309 123.822 120.500 0.022 0.000 2.686 21 R HA 0.488 4.824 4.340 -0.006 0.000 0.283 21 R C -1.050 175.263 176.300 0.021 0.000 0.978 21 R CA -1.102 55.018 56.100 0.033 0.000 0.897 21 R CB 2.508 32.819 30.300 0.017 0.000 1.192 21 R HN 0.625 nan 8.270 nan 0.000 0.457 22 V N 2.200 122.128 119.914 0.024 0.000 2.726 22 V HA -0.017 4.099 4.120 -0.006 0.000 0.304 22 V C 1.624 177.706 176.094 -0.019 0.000 1.115 22 V CA 2.260 64.553 62.300 -0.012 0.000 1.264 22 V CB 0.344 32.147 31.823 -0.033 0.000 0.867 22 V HN 1.113 nan 8.190 nan 0.000 0.498 23 G N 3.293 112.076 108.800 -0.028 0.000 2.241 23 G HA2 -0.215 3.742 3.960 -0.006 0.000 0.244 23 G HA3 -0.215 3.742 3.960 -0.006 0.000 0.244 23 G C 0.093 174.984 174.900 -0.016 0.000 0.998 23 G CA 0.202 45.288 45.100 -0.024 0.000 0.621 23 G HN 0.700 nan 8.290 nan 0.000 0.519 24 E N 0.947 121.138 120.200 -0.016 0.000 2.392 24 E HA 0.391 4.737 4.350 -0.006 0.000 0.264 24 E C 0.472 177.061 176.600 -0.018 0.000 1.024 24 E CA -0.203 56.185 56.400 -0.019 0.000 0.903 24 E CB 0.862 30.544 29.700 -0.030 0.000 0.963 24 E HN 0.295 nan 8.360 nan 0.000 0.432 25 I N 3.920 124.484 120.570 -0.010 0.000 2.331 25 I HA 0.247 4.413 4.170 -0.006 0.000 0.292 25 I C 0.248 176.361 176.117 -0.006 0.000 0.998 25 I CA -0.319 60.985 61.300 0.007 0.000 1.267 25 I CB 0.518 38.527 38.000 0.016 0.000 1.386 25 I HN 0.369 nan 8.210 nan 0.000 0.476 26 I N 6.820 127.391 120.570 0.001 0.000 2.321 26 I HA 0.306 4.473 4.170 -0.006 0.000 0.291 26 I C 0.469 176.624 176.117 0.063 0.000 0.998 26 I CA -0.719 60.563 61.300 -0.030 0.000 1.227 26 I CB 0.837 38.721 38.000 -0.192 0.000 1.368 26 I HN 0.542 nan 8.210 nan 0.000 0.466 27 R N 5.179 125.712 120.500 0.055 0.000 2.486 27 R HA 0.344 4.681 4.340 -0.006 0.000 0.286 27 R C -0.010 176.345 176.300 0.091 0.000 0.999 27 R CA -0.705 55.441 56.100 0.077 0.000 0.993 27 R CB 0.815 31.146 30.300 0.053 0.000 1.084 27 R HN 0.776 nan 8.270 nan 0.000 0.487 28 N N 0.469 119.229 118.700 0.101 0.000 2.708 28 N HA -0.161 4.576 4.740 -0.006 0.000 0.255 28 N C -1.125 174.443 175.510 0.097 0.000 1.046 28 N CA -0.058 53.047 53.050 0.091 0.000 0.715 28 N CB -0.173 38.354 38.487 0.066 0.000 0.895 28 N HN 0.409 nan 8.380 nan 0.000 0.545 29 V N 1.637 121.623 119.914 0.120 0.000 2.555 29 V HA 0.184 4.300 4.120 -0.006 0.000 0.286 29 V C 0.616 176.731 176.094 0.035 0.000 1.044 29 V CA 0.508 62.848 62.300 0.067 0.000 1.026 29 V CB 1.346 33.144 31.823 -0.041 0.000 0.981 29 V HN 0.180 nan 8.190 nan 0.000 0.480 30 K N 4.312 124.706 120.400 -0.010 0.000 2.316 30 K HA 0.516 4.832 4.320 -0.006 0.000 0.251 30 K C -0.814 175.753 176.600 -0.054 0.000 0.934 30 K CA -1.099 55.182 56.287 -0.009 0.000 0.802 30 K CB 1.996 34.498 32.500 0.005 0.000 1.171 30 K HN 0.473 nan 8.250 nan 0.000 0.426 31 K N 2.295 122.680 120.400 -0.026 0.000 2.350 31 K HA 0.186 4.503 4.320 -0.006 0.000 0.279 31 K C -0.148 176.432 176.600 -0.033 0.000 1.027 31 K CA -0.590 55.677 56.287 -0.033 0.000 0.969 31 K CB 0.246 32.745 32.500 -0.000 0.000 0.954 31 K HN 0.215 nan 8.250 nan 0.000 0.474 32 L N 2.291 123.492 121.223 -0.037 0.000 2.358 32 L HA 0.187 4.523 4.340 -0.006 0.000 0.268 32 L C 1.817 178.681 176.870 -0.010 0.000 1.032 32 L CA -0.103 54.721 54.840 -0.026 0.000 0.805 32 L CB 1.129 43.171 42.059 -0.029 0.000 1.253 32 L HN 0.609 nan 8.230 nan 0.000 0.452 33 Q N 0.070 119.860 119.800 -0.016 0.000 2.119 33 Q HA -0.126 4.211 4.340 -0.006 0.000 0.201 33 Q C -0.294 175.704 176.000 -0.004 0.000 0.972 33 Q CA 0.912 56.708 55.803 -0.011 0.000 0.847 33 Q CB 0.102 28.829 28.738 -0.018 0.000 0.903 33 Q HN 0.533 nan 8.270 nan 0.000 0.433 34 E N 1.811 122.004 120.200 -0.013 0.000 2.529 34 E HA -0.080 4.267 4.350 -0.006 0.000 0.259 34 E C -0.375 176.276 176.600 0.085 0.000 0.966 34 E CA 0.234 56.639 56.400 0.009 0.000 0.937 34 E CB 0.356 30.015 29.700 -0.068 0.000 0.923 34 E HN -0.022 nan 8.360 nan 0.000 0.468 35 E N 1.830 122.088 120.200 0.097 0.000 2.324 35 E HA 0.133 4.480 4.350 -0.006 0.000 0.271 35 E C 0.728 177.422 176.600 0.157 0.000 1.028 35 E CA 0.719 57.176 56.400 0.094 0.000 0.890 35 E CB 0.730 30.470 29.700 0.066 0.000 1.004 35 E HN 0.714 nan 8.360 nan 0.000 0.431 36 G N 3.781 112.621 108.800 0.066 0.000 2.143 36 G HA2 -0.266 3.691 3.960 -0.006 0.000 0.249 36 G HA3 -0.266 3.691 3.960 -0.006 0.000 0.249 36 G C -0.421 174.340 174.900 -0.232 0.000 0.981 36 G CA 0.268 45.335 45.100 -0.054 0.000 0.665 36 G HN 0.432 nan 8.290 nan 0.000 0.528 37 W N -0.659 120.545 121.300 -0.160 0.000 2.844 37 W HA 0.800 5.460 4.660 -0.000 0.000 0.340 37 W C 0.128 176.428 176.519 -0.364 0.000 1.093 37 W CA -1.021 56.161 57.345 -0.270 0.000 1.212 37 W CB 1.335 30.656 29.460 -0.232 0.000 1.422 37 W HN 0.086 nan 8.180 nan 0.000 0.515 38 L N 1.369 122.332 121.223 -0.433 0.000 2.333 38 L HA 0.584 4.920 4.340 -0.006 0.000 0.263 38 L C -0.390 176.044 176.870 -0.728 0.000 1.014 38 L CA -1.233 53.242 54.840 -0.608 0.000 0.820 38 L CB 2.241 43.828 42.059 -0.787 0.000 1.352 38 L HN 0.418 nan 8.230 nan 0.000 0.421 39 E N 0.300 120.290 120.200 -0.349 0.000 2.187 39 E HA 0.723 5.069 4.350 -0.006 0.000 0.268 39 E C -0.973 175.697 176.600 0.116 0.000 0.896 39 E CA -0.532 55.817 56.400 -0.086 0.000 0.766 39 E CB 2.105 31.791 29.700 -0.024 0.000 1.142 39 E HN 0.703 nan 8.360 nan 0.000 0.408 40 G N 2.731 111.752 108.800 0.368 0.000 2.687 40 G HA2 0.311 4.267 3.960 -0.006 0.000 0.291 40 G HA3 0.311 4.267 3.960 -0.006 0.000 0.291 40 G C -1.349 173.658 174.900 0.178 0.000 1.420 40 G CA -0.744 44.523 45.100 0.278 0.000 0.796 40 G HN 0.542 nan 8.290 nan 0.000 0.485 41 E N -0.528 119.731 120.200 0.099 0.000 2.166 41 E HA 0.518 4.865 4.350 -0.006 0.000 0.275 41 E C -1.418 175.196 176.600 0.023 0.000 0.941 41 E CA -0.666 55.769 56.400 0.059 0.000 0.784 41 E CB 2.625 32.355 29.700 0.049 0.000 1.115 41 E HN 0.251 nan 8.360 nan 0.000 0.399 42 L N 3.518 124.747 121.223 0.011 0.000 2.439 42 L HA 0.294 4.631 4.340 -0.006 0.000 0.270 42 L C -0.277 176.593 176.870 -0.000 0.000 0.972 42 L CA -0.135 54.698 54.840 -0.012 0.000 0.836 42 L CB 1.249 43.281 42.059 -0.046 0.000 1.255 42 L HN 0.755 nan 8.230 nan 0.000 0.404 43 N N 4.245 122.945 118.700 0.000 0.000 2.725 43 N HA -0.211 4.526 4.740 -0.006 0.000 0.251 43 N C 0.934 176.448 175.510 0.007 0.000 1.031 43 N CA 0.852 53.903 53.050 0.002 0.000 0.720 43 N CB -0.498 37.988 38.487 -0.001 0.000 0.930 43 N HN 1.458 nan 8.380 nan 0.000 0.543 44 G N -0.110 108.696 108.800 0.011 0.000 2.162 44 G HA2 -0.338 3.619 3.960 -0.006 0.000 0.260 44 G HA3 -0.338 3.619 3.960 -0.006 0.000 0.260 44 G C -0.042 174.868 174.900 0.016 0.000 0.976 44 G CA 0.784 45.892 45.100 0.013 0.000 0.655 44 G HN 0.679 nan 8.290 nan 0.000 0.533 45 R N -0.200 120.312 120.500 0.020 0.000 2.599 45 R HA 0.641 4.977 4.340 -0.006 0.000 0.295 45 R C -0.169 176.156 176.300 0.042 0.000 0.963 45 R CA -0.942 55.173 56.100 0.026 0.000 0.883 45 R CB 0.985 31.299 30.300 0.023 0.000 1.171 45 R HN 0.231 nan 8.270 nan 0.000 0.450 46 R N 1.891 122.420 120.500 0.048 0.000 2.368 46 R HA 0.585 4.921 4.340 -0.006 0.000 0.302 46 R C -0.887 175.468 176.300 0.091 0.000 1.002 46 R CA -0.174 55.969 56.100 0.071 0.000 0.929 46 R CB 1.688 32.022 30.300 0.057 0.000 1.073 46 R HN 0.830 nan 8.270 nan 0.000 0.464 47 G N 2.807 111.696 108.800 0.149 0.000 2.550 47 G HA2 0.317 4.274 3.960 -0.006 0.000 0.293 47 G HA3 0.317 4.274 3.960 -0.006 0.000 0.293 47 G C -1.072 173.993 174.900 0.275 0.000 1.402 47 G CA -1.041 44.165 45.100 0.176 0.000 0.784 47 G HN 0.604 nan 8.290 nan 0.000 0.482 48 M N -0.407 119.339 119.600 0.242 0.000 2.368 48 M HA 0.927 5.404 4.480 -0.006 0.000 0.311 48 M C -0.564 176.042 176.300 0.509 0.000 1.168 48 M CA -0.583 54.857 55.300 0.234 0.000 1.044 48 M CB 1.378 34.025 32.600 0.079 0.000 1.506 48 M HN 0.761 nan 8.290 nan 0.000 0.475 49 F N -2.458 117.695 119.950 0.338 0.000 2.744 49 F HA 0.772 5.296 4.527 -0.005 0.000 0.311 49 F C -3.271 172.259 175.800 -0.450 0.000 1.144 49 F CA -2.270 55.710 58.000 -0.033 0.000 0.938 49 F CB 0.381 39.322 39.000 -0.099 0.000 1.292 49 F HN 0.344 nan 8.300 nan 0.000 0.444 50 P HA 0.220 nan 4.420 nan 0.000 0.284 50 P C -0.184 176.875 177.300 -0.402 0.000 1.253 50 P CA -0.174 62.187 63.100 -1.232 0.000 0.800 50 P CB 1.276 32.165 31.700 -1.352 0.000 0.961 51 D N 1.548 121.743 120.400 -0.341 0.000 2.309 51 D HA -0.184 4.453 4.640 -0.006 0.000 0.212 51 D C 0.803 177.136 176.300 0.055 0.000 0.968 51 D CA 1.102 55.053 54.000 -0.081 0.000 0.882 51 D CB -0.976 39.784 40.800 -0.067 0.000 0.918 51 D HN 0.306 nan 8.370 nan 0.000 0.503 52 N N -0.131 118.580 118.700 0.018 0.000 2.370 52 N HA -0.049 4.688 4.740 -0.006 0.000 0.198 52 N C 0.189 175.654 175.510 -0.074 0.000 1.156 52 N CA -0.108 52.925 53.050 -0.028 0.000 0.839 52 N CB -0.599 37.798 38.487 -0.151 0.000 0.989 52 N HN 0.207 nan 8.380 nan 0.000 0.468 53 F N 0.340 120.311 119.950 0.036 0.000 2.678 53 F HA 0.242 4.766 4.527 -0.005 0.000 0.305 53 F C 0.960 176.899 175.800 0.231 0.000 1.090 53 F CA -0.504 57.602 58.000 0.178 0.000 1.272 53 F CB 0.447 39.495 39.000 0.081 0.000 1.060 53 F HN -0.091 nan 8.300 nan 0.000 0.576 54 V N -1.862 118.265 119.914 0.355 0.000 3.158 54 V HA 0.678 4.795 4.120 -0.006 0.000 0.311 54 V C -0.858 175.428 176.094 0.321 0.000 1.181 54 V CA -1.303 61.201 62.300 0.340 0.000 1.054 54 V CB 2.175 34.271 31.823 0.455 0.000 1.085 54 V HN 0.001 nan 8.190 nan 0.000 0.446 55 K N 0.474 121.042 120.400 0.280 0.000 2.535 55 K HA 0.431 4.747 4.320 -0.006 0.000 0.250 55 K C -0.620 175.810 176.600 -0.283 0.000 0.948 55 K CA -0.425 55.900 56.287 0.063 0.000 0.796 55 K CB 2.379 34.886 32.500 0.011 0.000 1.216 55 K HN 0.977 nan 8.250 nan 0.000 0.432 56 E N 4.280 124.037 120.200 -0.737 0.000 2.480 56 E HA -0.006 4.340 4.350 -0.006 0.000 0.258 56 E C -0.691 175.629 176.600 -0.467 0.000 0.984 56 E CA -0.024 55.693 56.400 -1.138 0.000 0.930 56 E CB 0.429 29.675 29.700 -0.756 0.000 0.936 56 E HN 0.466 nan 8.360 nan 0.000 0.466 57 I N 5.850 126.214 120.570 -0.343 0.000 2.337 57 I HA 0.114 4.280 4.170 -0.006 0.000 0.291 57 I C 0.167 176.214 176.117 -0.117 0.000 1.046 57 I CA 0.141 61.350 61.300 -0.151 0.000 1.324 57 I CB 0.580 38.538 38.000 -0.070 0.000 1.409 57 I HN 0.444 nan 8.210 nan 0.000 0.494 58 K N 0.000 120.345 120.400 -0.092 0.000 2.780 58 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 58 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 58 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543