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_D 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 0.000 176.194 176.094 0.166 0.000 1.182 2 V CA 0.000 62.361 62.300 0.101 0.000 1.235 2 V CB 0.000 31.898 31.823 0.125 0.000 1.184 3 D N 2.642 123.105 120.400 0.104 0.000 2.181 3 D HA 0.652 5.291 4.640 -0.001 0.000 0.248 3 D C -0.931 175.455 176.300 0.143 0.000 1.020 3 D CA 0.052 54.142 54.000 0.149 0.000 0.891 3 D CB 1.723 42.564 40.800 0.070 0.000 1.187 3 D HN 0.446 nan 8.370 nan 0.000 0.443 4 Y N 0.092 120.419 120.300 0.044 0.000 2.485 4 Y HA 0.468 5.017 4.550 -0.001 0.000 0.345 4 Y C 0.033 175.936 175.900 0.006 0.000 0.998 4 Y CA -1.139 56.988 58.100 0.046 0.000 1.059 4 Y CB 2.164 40.688 38.460 0.107 0.000 1.234 4 Y HN 0.220 nan 8.280 nan 0.000 0.461 5 I N 2.470 123.118 120.570 0.129 0.000 2.392 5 I HA 0.449 4.618 4.170 -0.001 0.000 0.295 5 I C -1.097 175.063 176.117 0.072 0.000 0.985 5 I CA -0.724 60.610 61.300 0.058 0.000 1.221 5 I CB 0.847 38.853 38.000 0.010 0.000 1.366 5 I HN 0.307 nan 8.210 nan 0.000 0.467 6 V N 7.978 127.905 119.914 0.023 0.000 2.488 6 V HA 0.184 4.303 4.120 -0.001 0.000 0.277 6 V C 0.733 176.830 176.094 0.005 0.000 1.046 6 V CA 0.036 62.353 62.300 0.028 0.000 0.986 6 V CB 0.963 32.779 31.823 -0.012 0.000 0.989 6 V HN 0.837 nan 8.190 nan 0.000 0.475 7 E N 3.246 123.457 120.200 0.019 0.000 2.447 7 E HA 0.159 4.508 4.350 -0.001 0.000 0.204 7 E C -0.940 175.349 176.600 -0.519 0.000 0.977 7 E CA 0.457 56.730 56.400 -0.211 0.000 0.950 7 E CB 0.769 30.358 29.700 -0.185 0.000 0.975 7 E HN 0.721 nan 8.360 nan 0.000 0.496 8 Y N 0.882 121.235 120.300 0.087 0.000 2.433 8 Y HA 0.174 4.724 4.550 -0.001 0.000 0.337 8 Y C -0.470 175.603 175.900 0.289 0.000 1.026 8 Y CA -1.386 56.784 58.100 0.117 0.000 1.037 8 Y CB 1.263 39.686 38.460 -0.062 0.000 1.245 8 Y HN -0.203 nan 8.280 nan 0.000 0.443 9 D N 2.299 122.904 120.400 0.342 0.000 2.493 9 D HA -0.067 4.572 4.640 -0.001 0.000 0.240 9 D C -0.922 175.638 176.300 0.432 0.000 1.142 9 D CA 1.032 55.203 54.000 0.284 0.000 0.872 9 D CB 0.614 41.516 40.800 0.169 0.000 1.173 9 D HN 0.527 nan 8.370 nan 0.000 0.467 10 Y N 1.365 121.730 120.300 0.108 0.000 2.442 10 Y HA 0.223 4.772 4.550 -0.001 0.000 0.344 10 Y C -1.198 174.655 175.900 -0.077 0.000 0.976 10 Y CA -0.941 57.096 58.100 -0.104 0.000 1.040 10 Y CB 1.605 39.772 38.460 -0.488 0.000 1.228 10 Y HN 0.128 nan 8.280 nan 0.000 0.451 11 D N 4.479 124.354 120.400 -0.876 0.000 2.217 11 D HA 0.448 5.087 4.640 -0.001 0.000 0.243 11 D C -0.685 175.168 176.300 -0.745 0.000 1.054 11 D CA -0.211 53.453 54.000 -0.559 0.000 0.838 11 D CB 1.899 42.508 40.800 -0.318 0.000 1.162 11 D HN 0.789 nan 8.370 nan 0.000 0.472 12 A N 1.942 124.614 122.820 -0.247 0.000 2.524 12 A HA 0.170 4.490 4.320 -0.001 0.000 0.250 12 A C 1.145 178.661 177.584 -0.114 0.000 1.078 12 A CA -0.158 51.865 52.037 -0.024 0.000 0.761 12 A CB 0.317 19.363 19.000 0.076 0.000 1.012 12 A HN 0.452 nan 8.150 nan 0.000 0.500 13 V N 3.607 123.470 119.914 -0.086 0.000 3.590 13 V HA 0.141 4.260 4.120 -0.001 0.000 0.265 13 V C 0.626 176.325 176.094 -0.659 0.000 1.239 13 V CA 0.822 62.931 62.300 -0.318 0.000 1.117 13 V CB -1.129 30.536 31.823 -0.264 0.000 0.818 13 V HN 0.876 nan 8.190 nan 0.000 0.451 14 H N -1.088 118.007 119.070 0.043 0.000 3.008 14 H HA 0.321 4.877 4.556 -0.001 0.000 0.354 14 H C -0.181 175.174 175.328 0.044 0.000 1.252 14 H CA -0.715 55.350 56.048 0.028 0.000 1.117 14 H CB 1.731 31.500 29.762 0.011 0.000 1.857 14 H HN -0.067 nan 8.280 nan 0.000 0.547 15 D N 0.291 120.788 120.400 0.163 0.000 2.264 15 D HA -0.120 4.519 4.640 -0.001 0.000 0.208 15 D C 1.114 177.475 176.300 0.102 0.000 0.966 15 D CA 1.022 55.081 54.000 0.100 0.000 0.864 15 D CB -0.003 40.838 40.800 0.068 0.000 0.933 15 D HN 0.550 nan 8.370 nan 0.000 0.499 16 D N 0.252 120.719 120.400 0.112 0.000 2.349 16 D HA -0.055 4.584 4.640 -0.001 0.000 0.224 16 D C 0.243 176.630 176.300 0.146 0.000 1.029 16 D CA 0.156 54.214 54.000 0.097 0.000 0.879 16 D CB -0.142 40.688 40.800 0.051 0.000 0.906 16 D HN 0.218 nan 8.370 nan 0.000 0.528 17 E N 0.162 120.481 120.200 0.198 0.000 2.227 17 E HA 0.518 4.867 4.350 -0.001 0.000 0.268 17 E C -0.285 176.465 176.600 0.251 0.000 0.990 17 E CA -0.852 55.723 56.400 0.290 0.000 0.856 17 E CB 2.175 32.122 29.700 0.411 0.000 1.159 17 E HN 0.034 nan 8.360 nan 0.000 0.401 18 L N 1.478 122.875 121.223 0.289 0.000 2.307 18 L HA 0.294 4.634 4.340 -0.001 0.000 0.282 18 L C 0.049 177.039 176.870 0.201 0.000 1.051 18 L CA -0.556 54.395 54.840 0.185 0.000 0.804 18 L CB 1.390 43.511 42.059 0.103 0.000 1.197 18 L HN 0.497 nan 8.230 nan 0.000 0.431 19 T N 4.867 119.483 114.554 0.103 0.000 2.780 19 T HA 0.527 4.877 4.350 -0.001 0.000 0.294 19 T C -0.108 174.610 174.700 0.031 0.000 0.949 19 T CA -0.119 62.019 62.100 0.064 0.000 1.074 19 T CB 0.393 69.265 68.868 0.007 0.000 0.910 19 T HN 0.451 nan 8.240 nan 0.000 0.501 20 I N 0.436 121.033 120.570 0.044 0.000 2.730 20 I HA 0.808 4.977 4.170 -0.001 0.000 0.298 20 I C -0.948 175.187 176.117 0.030 0.000 1.089 20 I CA -1.306 59.988 61.300 -0.010 0.000 1.041 20 I CB 2.180 40.117 38.000 -0.105 0.000 1.235 20 I HN 0.230 nan 8.210 nan 0.000 0.423 21 R N 3.663 124.167 120.500 0.006 0.000 2.628 21 R HA 0.472 4.811 4.340 -0.001 0.000 0.288 21 R C -1.030 175.275 176.300 0.007 0.000 0.980 21 R CA -1.109 55.003 56.100 0.020 0.000 0.891 21 R CB 2.512 32.817 30.300 0.007 0.000 1.188 21 R HN 0.643 nan 8.270 nan 0.000 0.450 22 V N 2.291 122.212 119.914 0.012 0.000 2.839 22 V HA -0.103 4.016 4.120 -0.001 0.000 0.296 22 V C 1.631 177.709 176.094 -0.028 0.000 1.239 22 V CA 2.445 64.733 62.300 -0.021 0.000 1.349 22 V CB 0.284 32.082 31.823 -0.041 0.000 0.852 22 V HN 1.121 nan 8.190 nan 0.000 0.504 23 G N 3.366 112.145 108.800 -0.035 0.000 2.253 23 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.251 23 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.251 23 G C 0.109 174.994 174.900 -0.024 0.000 0.998 23 G CA 0.286 45.368 45.100 -0.030 0.000 0.621 23 G HN 0.712 nan 8.290 nan 0.000 0.524 24 E N 0.253 120.438 120.200 -0.025 0.000 2.373 24 E HA 0.467 4.816 4.350 -0.001 0.000 0.267 24 E C 0.289 176.871 176.600 -0.030 0.000 1.032 24 E CA -0.166 56.216 56.400 -0.030 0.000 0.889 24 E CB 0.974 30.650 29.700 -0.041 0.000 0.984 24 E HN 0.390 nan 8.360 nan 0.000 0.425 25 I N 4.182 124.739 120.570 -0.022 0.000 2.321 25 I HA 0.215 4.385 4.170 -0.001 0.000 0.291 25 I C -0.045 176.064 176.117 -0.014 0.000 0.998 25 I CA -0.449 60.848 61.300 -0.005 0.000 1.227 25 I CB 0.749 38.752 38.000 0.005 0.000 1.368 25 I HN 0.305 nan 8.210 nan 0.000 0.466 26 I N 7.272 127.838 120.570 -0.006 0.000 2.325 26 I HA 0.302 4.471 4.170 -0.001 0.000 0.291 26 I C 0.309 176.472 176.117 0.077 0.000 1.019 26 I CA -0.637 60.649 61.300 -0.024 0.000 1.302 26 I CB 0.654 38.554 38.000 -0.165 0.000 1.401 26 I HN 0.558 nan 8.210 nan 0.000 0.485 27 R N 5.119 125.657 120.500 0.063 0.000 2.540 27 R HA 0.344 4.683 4.340 -0.001 0.000 0.287 27 R C 0.000 176.360 176.300 0.100 0.000 0.980 27 R CA -0.763 55.385 56.100 0.081 0.000 0.966 27 R CB 0.795 31.125 30.300 0.051 0.000 1.106 27 R HN 0.773 nan 8.270 nan 0.000 0.480 28 N N 0.404 119.166 118.700 0.104 0.000 2.708 28 N HA -0.164 4.576 4.740 -0.001 0.000 0.255 28 N C -1.141 174.437 175.510 0.113 0.000 1.046 28 N CA -0.060 53.048 53.050 0.097 0.000 0.715 28 N CB -0.185 38.344 38.487 0.069 0.000 0.895 28 N HN 0.407 nan 8.380 nan 0.000 0.545 29 V N 1.612 121.621 119.914 0.159 0.000 2.508 29 V HA 0.194 4.314 4.120 -0.001 0.000 0.281 29 V C 0.641 176.773 176.094 0.064 0.000 1.041 29 V CA 0.407 62.777 62.300 0.117 0.000 1.016 29 V CB 1.351 33.234 31.823 0.099 0.000 0.984 29 V HN 0.182 nan 8.190 nan 0.000 0.478 30 K N 4.022 124.419 120.400 -0.005 0.000 2.259 30 K HA 0.509 4.829 4.320 -0.001 0.000 0.252 30 K C -0.562 175.999 176.600 -0.065 0.000 0.936 30 K CA -0.931 55.350 56.287 -0.010 0.000 0.810 30 K CB 2.135 34.634 32.500 -0.001 0.000 1.143 30 K HN 0.494 nan 8.250 nan 0.000 0.427 31 K N 2.035 122.413 120.400 -0.036 0.000 2.298 31 K HA 0.192 4.512 4.320 -0.001 0.000 0.280 31 K C -0.317 176.257 176.600 -0.043 0.000 1.032 31 K CA -0.591 55.665 56.287 -0.051 0.000 0.958 31 K CB 0.503 32.996 32.500 -0.013 0.000 0.978 31 K HN 0.149 nan 8.250 nan 0.000 0.472 32 L N 2.532 123.727 121.223 -0.047 0.000 2.352 32 L HA 0.147 4.486 4.340 -0.001 0.000 0.269 32 L C 1.692 178.555 176.870 -0.013 0.000 1.034 32 L CA 0.191 55.014 54.840 -0.028 0.000 0.806 32 L CB 1.236 43.283 42.059 -0.021 0.000 1.244 32 L HN 0.638 nan 8.230 nan 0.000 0.447 33 Q N 0.094 119.885 119.800 -0.016 0.000 2.084 33 Q HA -0.127 4.213 4.340 -0.001 0.000 0.202 33 Q C 0.008 176.002 176.000 -0.011 0.000 0.978 33 Q CA 0.995 56.789 55.803 -0.014 0.000 0.844 33 Q CB 0.054 28.779 28.738 -0.021 0.000 0.898 33 Q HN 0.540 nan 8.270 nan 0.000 0.426 34 E N 1.837 122.025 120.200 -0.020 0.000 2.652 34 E HA -0.112 4.237 4.350 -0.001 0.000 0.255 34 E C -0.427 176.198 176.600 0.043 0.000 0.952 34 E CA -0.062 56.327 56.400 -0.019 0.000 0.947 34 E CB 0.438 30.103 29.700 -0.059 0.000 0.912 34 E HN 0.061 nan 8.360 nan 0.000 0.489 35 E N 2.007 122.237 120.200 0.050 0.000 2.344 35 E HA 0.074 4.424 4.350 -0.001 0.000 0.270 35 E C 0.554 177.263 176.600 0.182 0.000 1.021 35 E CA 0.823 57.272 56.400 0.082 0.000 0.887 35 E CB 1.070 30.804 29.700 0.057 0.000 0.997 35 E HN 0.861 nan 8.360 nan 0.000 0.429 36 G N 3.663 112.542 108.800 0.133 0.000 2.148 36 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.254 36 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.254 36 G C -0.501 174.386 174.900 -0.021 0.000 0.981 36 G CA 0.233 45.393 45.100 0.100 0.000 0.670 36 G HN 0.450 nan 8.290 nan 0.000 0.528 37 W N -0.487 120.718 121.300 -0.158 0.000 2.819 37 W HA 0.795 5.455 4.660 -0.001 0.000 0.337 37 W C 0.102 176.402 176.519 -0.365 0.000 1.077 37 W CA -0.929 56.257 57.345 -0.265 0.000 1.226 37 W CB 1.297 30.629 29.460 -0.214 0.000 1.419 37 W HN 0.081 nan 8.180 nan 0.000 0.502 38 L N 1.685 122.579 121.223 -0.547 0.000 2.323 38 L HA 0.607 4.946 4.340 -0.001 0.000 0.265 38 L C -0.361 176.027 176.870 -0.803 0.000 1.012 38 L CA -1.210 53.195 54.840 -0.725 0.000 0.820 38 L CB 2.284 43.711 42.059 -1.054 0.000 1.334 38 L HN 0.386 nan 8.230 nan 0.000 0.427 39 E N 0.195 120.132 120.200 -0.437 0.000 2.222 39 E HA 0.734 5.083 4.350 -0.001 0.000 0.267 39 E C -0.994 175.629 176.600 0.039 0.000 0.884 39 E CA -0.514 55.786 56.400 -0.166 0.000 0.764 39 E CB 2.301 31.968 29.700 -0.054 0.000 1.169 39 E HN 0.712 nan 8.360 nan 0.000 0.413 40 G N 2.421 111.393 108.800 0.285 0.000 2.606 40 G HA2 0.267 4.227 3.960 -0.001 0.000 0.300 40 G HA3 0.267 4.227 3.960 -0.001 0.000 0.300 40 G C -1.611 173.399 174.900 0.182 0.000 1.360 40 G CA -0.759 44.497 45.100 0.260 0.000 0.783 40 G HN 0.530 nan 8.290 nan 0.000 0.484 41 E N -0.771 119.494 120.200 0.108 0.000 2.158 41 E HA 0.631 4.980 4.350 -0.001 0.000 0.271 41 E C -1.620 174.994 176.600 0.023 0.000 0.911 41 E CA -0.674 55.763 56.400 0.062 0.000 0.767 41 E CB 1.750 31.483 29.700 0.054 0.000 1.120 41 E HN 0.445 nan 8.360 nan 0.000 0.405 42 L N 5.238 126.465 121.223 0.008 0.000 2.476 42 L HA 0.391 4.730 4.340 -0.001 0.000 0.269 42 L C -0.549 176.319 176.870 -0.003 0.000 0.965 42 L CA -0.116 54.714 54.840 -0.017 0.000 0.845 42 L CB 1.428 43.451 42.059 -0.060 0.000 1.259 42 L HN 0.887 nan 8.230 nan 0.000 0.403 43 N N 4.264 122.963 118.700 -0.002 0.000 2.705 43 N HA -0.217 4.522 4.740 -0.001 0.000 0.255 43 N C 0.939 176.455 175.510 0.009 0.000 1.008 43 N CA 0.825 53.876 53.050 0.002 0.000 0.742 43 N CB -0.461 38.025 38.487 -0.002 0.000 0.906 43 N HN 1.411 nan 8.380 nan 0.000 0.541 44 G N -0.009 108.799 108.800 0.013 0.000 2.168 44 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.263 44 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.263 44 G C -0.010 174.903 174.900 0.022 0.000 0.977 44 G CA 0.830 45.940 45.100 0.017 0.000 0.659 44 G HN 0.717 nan 8.290 nan 0.000 0.533 45 R N -0.082 120.433 120.500 0.025 0.000 2.562 45 R HA 0.647 4.987 4.340 -0.001 0.000 0.298 45 R C 0.078 176.406 176.300 0.047 0.000 0.961 45 R CA -0.941 55.179 56.100 0.034 0.000 0.881 45 R CB 0.871 31.190 30.300 0.032 0.000 1.159 45 R HN 0.225 nan 8.270 nan 0.000 0.450 46 R N 1.603 122.137 120.500 0.056 0.000 2.486 46 R HA 0.594 4.934 4.340 -0.001 0.000 0.286 46 R C -0.412 175.946 176.300 0.098 0.000 0.999 46 R CA -0.465 55.681 56.100 0.077 0.000 0.993 46 R CB 2.047 32.386 30.300 0.065 0.000 1.084 46 R HN 0.869 nan 8.270 nan 0.000 0.487 47 G N 1.391 110.279 108.800 0.147 0.000 2.495 47 G HA2 0.341 4.300 3.960 -0.001 0.000 0.294 47 G HA3 0.341 4.300 3.960 -0.001 0.000 0.294 47 G C -1.236 173.819 174.900 0.259 0.000 1.397 47 G CA -0.878 44.329 45.100 0.178 0.000 0.790 47 G HN 0.335 nan 8.290 nan 0.000 0.486 48 M N -0.102 119.647 119.600 0.249 0.000 2.368 48 M HA 0.782 5.261 4.480 -0.001 0.000 0.311 48 M C -0.549 175.970 176.300 0.366 0.000 1.168 48 M CA -0.319 55.119 55.300 0.230 0.000 1.044 48 M CB 1.385 34.149 32.600 0.273 0.000 1.506 48 M HN 0.618 nan 8.290 nan 0.000 0.475 49 F N -0.731 119.197 119.950 -0.036 0.000 2.746 49 F HA 0.611 5.138 4.527 -0.001 0.000 0.311 49 F C -3.166 171.867 175.800 -1.279 0.000 1.135 49 F CA -2.233 55.339 58.000 -0.714 0.000 0.954 49 F CB 0.300 38.991 39.000 -0.515 0.000 1.276 49 F HN 0.253 nan 8.300 nan 0.000 0.440 50 P HA 0.136 nan 4.420 nan 0.000 0.279 50 P C -0.203 176.724 177.300 -0.622 0.000 1.239 50 P CA 0.160 62.246 63.100 -1.690 0.000 0.789 50 P CB 1.738 32.623 31.700 -1.358 0.000 0.933 51 D N 2.577 122.692 120.400 -0.474 0.000 2.218 51 D HA -0.170 4.469 4.640 -0.001 0.000 0.204 51 D C 1.177 177.484 176.300 0.013 0.000 0.976 51 D CA 1.316 55.212 54.000 -0.173 0.000 0.853 51 D CB -0.320 40.403 40.800 -0.129 0.000 0.939 51 D HN 0.158 nan 8.370 nan 0.000 0.481 52 N N -0.661 118.050 118.700 0.018 0.000 2.573 52 N HA -0.091 4.648 4.740 -0.001 0.000 0.187 52 N C 0.327 175.840 175.510 0.005 0.000 1.107 52 N CA 0.442 53.501 53.050 0.014 0.000 0.918 52 N CB -0.113 38.335 38.487 -0.066 0.000 0.966 52 N HN 0.306 nan 8.380 nan 0.000 0.448 53 F N -0.629 119.314 119.950 -0.011 0.000 2.678 53 F HA 0.202 4.728 4.527 -0.001 0.000 0.305 53 F C 0.905 176.821 175.800 0.194 0.000 1.090 53 F CA -0.461 57.623 58.000 0.140 0.000 1.272 53 F CB 0.159 39.198 39.000 0.066 0.000 1.060 53 F HN -0.247 nan 8.300 nan 0.000 0.576 54 V N -2.006 118.102 119.914 0.324 0.000 3.160 54 V HA 0.693 4.812 4.120 -0.001 0.000 0.310 54 V C -0.958 175.331 176.094 0.326 0.000 1.181 54 V CA -1.230 61.254 62.300 0.307 0.000 1.047 54 V CB 2.356 34.388 31.823 0.348 0.000 1.068 54 V HN 0.011 nan 8.190 nan 0.000 0.441 55 K N 0.711 121.296 120.400 0.309 0.000 2.513 55 K HA 0.446 4.766 4.320 -0.001 0.000 0.251 55 K C -0.729 175.773 176.600 -0.163 0.000 0.939 55 K CA -0.445 55.921 56.287 0.132 0.000 0.793 55 K CB 2.503 35.034 32.500 0.051 0.000 1.241 55 K HN 1.009 nan 8.250 nan 0.000 0.431 56 E N 4.432 124.318 120.200 -0.523 0.000 2.376 56 E HA 0.054 4.403 4.350 -0.001 0.000 0.266 56 E C -0.623 175.723 176.600 -0.424 0.000 1.009 56 E CA -0.240 55.570 56.400 -0.984 0.000 0.902 56 E CB 0.528 29.782 29.700 -0.742 0.000 0.972 56 E HN 0.462 nan 8.360 nan 0.000 0.439 57 I N 5.737 126.101 120.570 -0.344 0.000 2.379 57 I HA 0.094 4.264 4.170 -0.001 0.000 0.290 57 I C 0.278 176.316 176.117 -0.132 0.000 1.063 57 I CA 0.199 61.401 61.300 -0.163 0.000 1.351 57 I CB 0.488 38.432 38.000 -0.093 0.000 1.410 57 I HN 0.400 nan 8.210 nan 0.000 0.505 58 K N 0.000 120.342 120.400 -0.097 0.000 2.780 58 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 58 K CA 0.000 56.247 56.287 -0.066 0.000 0.838 58 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543