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_F 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 0.000 176.212 176.094 0.197 0.000 1.182 2 V CA 0.000 62.377 62.300 0.128 0.000 1.235 2 V CB 0.000 31.939 31.823 0.194 0.000 1.184 3 D N 2.360 122.841 120.400 0.134 0.000 2.217 3 D HA 0.689 5.329 4.640 -0.000 0.000 0.248 3 D C -1.012 175.401 176.300 0.188 0.000 1.008 3 D CA -0.059 54.049 54.000 0.179 0.000 0.914 3 D CB 2.265 43.118 40.800 0.089 0.000 1.182 3 D HN 0.553 nan 8.370 nan 0.000 0.451 4 Y N 0.038 120.365 120.300 0.044 0.000 2.485 4 Y HA 0.443 4.993 4.550 -0.000 0.000 0.345 4 Y C 0.070 175.968 175.900 -0.003 0.000 0.998 4 Y CA -1.083 57.039 58.100 0.037 0.000 1.059 4 Y CB 2.387 40.897 38.460 0.083 0.000 1.234 4 Y HN 0.199 nan 8.280 nan 0.000 0.461 5 I N 2.687 123.323 120.570 0.110 0.000 2.392 5 I HA 0.416 4.585 4.170 -0.000 0.000 0.295 5 I C -0.993 175.148 176.117 0.040 0.000 0.985 5 I CA -0.768 60.557 61.300 0.041 0.000 1.221 5 I CB 0.848 38.845 38.000 -0.004 0.000 1.366 5 I HN 0.314 nan 8.210 nan 0.000 0.467 6 V N 8.206 128.116 119.914 -0.006 0.000 2.508 6 V HA 0.139 4.259 4.120 -0.000 0.000 0.281 6 V C 0.884 176.954 176.094 -0.041 0.000 1.041 6 V CA -0.007 62.285 62.300 -0.014 0.000 1.016 6 V CB 0.898 32.699 31.823 -0.036 0.000 0.984 6 V HN 0.798 nan 8.190 nan 0.000 0.478 7 E N 3.440 123.607 120.200 -0.055 0.000 2.389 7 E HA 0.130 4.480 4.350 -0.000 0.000 0.199 7 E C -0.771 175.486 176.600 -0.572 0.000 0.978 7 E CA 0.599 56.810 56.400 -0.315 0.000 0.912 7 E CB 0.753 30.226 29.700 -0.377 0.000 0.907 7 E HN 0.730 nan 8.360 nan 0.000 0.494 8 Y N 0.797 121.125 120.300 0.046 0.000 2.470 8 Y HA 0.198 4.748 4.550 -0.000 0.000 0.341 8 Y C -0.335 175.705 175.900 0.234 0.000 1.021 8 Y CA -1.344 56.788 58.100 0.052 0.000 1.025 8 Y CB 1.327 39.688 38.460 -0.165 0.000 1.266 8 Y HN -0.238 nan 8.280 nan 0.000 0.448 9 D N 1.927 122.526 120.400 0.331 0.000 2.472 9 D HA -0.018 4.622 4.640 -0.000 0.000 0.237 9 D C -1.002 175.583 176.300 0.475 0.000 1.141 9 D CA 0.917 55.092 54.000 0.293 0.000 0.875 9 D CB 0.558 41.464 40.800 0.176 0.000 1.192 9 D HN 0.529 nan 8.370 nan 0.000 0.450 10 Y N 0.802 121.192 120.300 0.151 0.000 2.457 10 Y HA 0.229 4.779 4.550 -0.000 0.000 0.343 10 Y C -1.300 174.580 175.900 -0.033 0.000 0.994 10 Y CA -0.939 57.146 58.100 -0.024 0.000 1.031 10 Y CB 1.710 39.938 38.460 -0.387 0.000 1.246 10 Y HN 0.135 nan 8.280 nan 0.000 0.449 11 D N 4.444 124.301 120.400 -0.906 0.000 2.308 11 D HA 0.451 5.090 4.640 -0.000 0.000 0.242 11 D C -0.640 175.171 176.300 -0.814 0.000 1.059 11 D CA -0.185 53.451 54.000 -0.607 0.000 0.830 11 D CB 1.856 42.454 40.800 -0.336 0.000 1.161 11 D HN 0.770 nan 8.370 nan 0.000 0.494 12 A N 1.869 124.494 122.820 -0.324 0.000 2.540 12 A HA 0.181 4.501 4.320 -0.000 0.000 0.239 12 A C 1.071 178.576 177.584 -0.132 0.000 1.061 12 A CA -0.071 51.912 52.037 -0.091 0.000 0.758 12 A CB 0.468 19.499 19.000 0.051 0.000 0.991 12 A HN 0.461 nan 8.150 nan 0.000 0.502 13 V N 3.099 122.963 119.914 -0.083 0.000 3.523 13 V HA 0.130 4.250 4.120 -0.000 0.000 0.255 13 V C 0.535 176.405 176.094 -0.374 0.000 1.226 13 V CA 0.698 62.865 62.300 -0.223 0.000 1.092 13 V CB -0.570 31.114 31.823 -0.232 0.000 0.817 13 V HN 0.858 nan 8.190 nan 0.000 0.458 14 H N -0.246 118.854 119.070 0.050 0.000 2.731 14 H HA 0.351 4.907 4.556 -0.000 0.000 0.368 14 H C 0.186 175.534 175.328 0.032 0.000 1.168 14 H CA -0.682 55.382 56.048 0.026 0.000 1.181 14 H CB 1.747 31.512 29.762 0.004 0.000 1.743 14 H HN 0.005 nan 8.280 nan 0.000 0.547 15 D N 0.379 120.869 120.400 0.149 0.000 2.182 15 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 15 D C 0.982 177.336 176.300 0.089 0.000 0.986 15 D CA 1.375 55.428 54.000 0.089 0.000 0.847 15 D CB -0.080 40.757 40.800 0.060 0.000 0.942 15 D HN 0.615 nan 8.370 nan 0.000 0.467 16 D N -0.056 120.399 120.400 0.093 0.000 2.325 16 D HA 0.001 4.641 4.640 -0.000 0.000 0.225 16 D C 0.179 176.547 176.300 0.114 0.000 1.096 16 D CA -0.054 53.987 54.000 0.069 0.000 0.844 16 D CB -0.345 40.462 40.800 0.011 0.000 0.925 16 D HN 0.126 nan 8.370 nan 0.000 0.513 17 E N 0.039 120.346 120.200 0.178 0.000 2.248 17 E HA 0.409 4.759 4.350 -0.000 0.000 0.272 17 E C -0.359 176.386 176.600 0.242 0.000 1.008 17 E CA -0.831 55.729 56.400 0.267 0.000 0.856 17 E CB 1.924 31.856 29.700 0.386 0.000 1.120 17 E HN 0.109 nan 8.360 nan 0.000 0.397 18 L N 1.951 123.359 121.223 0.308 0.000 2.289 18 L HA 0.257 4.597 4.340 -0.000 0.000 0.285 18 L C -0.158 176.844 176.870 0.221 0.000 1.049 18 L CA -0.374 54.606 54.840 0.234 0.000 0.804 18 L CB 1.487 43.695 42.059 0.249 0.000 1.195 18 L HN 0.546 nan 8.230 nan 0.000 0.428 19 T N 5.314 119.933 114.554 0.109 0.000 2.780 19 T HA 0.474 4.824 4.350 -0.000 0.000 0.294 19 T C -0.021 174.705 174.700 0.045 0.000 0.949 19 T CA -0.144 61.987 62.100 0.052 0.000 1.074 19 T CB 0.486 69.354 68.868 -0.000 0.000 0.910 19 T HN 0.450 nan 8.240 nan 0.000 0.501 20 I N 0.203 120.805 120.570 0.053 0.000 2.828 20 I HA 0.820 4.990 4.170 -0.000 0.000 0.302 20 I C -1.090 175.052 176.117 0.042 0.000 1.101 20 I CA -1.347 59.961 61.300 0.012 0.000 1.031 20 I CB 2.286 40.236 38.000 -0.083 0.000 1.231 20 I HN 0.241 nan 8.210 nan 0.000 0.427 21 R N 3.494 124.005 120.500 0.018 0.000 2.628 21 R HA 0.444 4.784 4.340 -0.000 0.000 0.288 21 R C -1.100 175.206 176.300 0.011 0.000 0.980 21 R CA -1.109 55.007 56.100 0.027 0.000 0.891 21 R CB 2.442 32.750 30.300 0.014 0.000 1.188 21 R HN 0.648 nan 8.270 nan 0.000 0.450 22 V N 2.702 122.624 119.914 0.013 0.000 2.717 22 V HA -0.051 4.069 4.120 -0.000 0.000 0.302 22 V C 1.592 177.667 176.094 -0.031 0.000 1.097 22 V CA 2.312 64.597 62.300 -0.026 0.000 1.262 22 V CB 0.044 31.843 31.823 -0.040 0.000 0.846 22 V HN 1.118 nan 8.190 nan 0.000 0.485 23 G N 3.513 112.289 108.800 -0.041 0.000 2.232 23 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.226 23 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.226 23 G C 0.085 174.971 174.900 -0.024 0.000 0.996 23 G CA 0.157 45.236 45.100 -0.034 0.000 0.626 23 G HN 0.669 nan 8.290 nan 0.000 0.509 24 E N 0.145 120.331 120.200 -0.023 0.000 2.383 24 E HA 0.498 4.848 4.350 -0.000 0.000 0.264 24 E C 0.273 176.861 176.600 -0.019 0.000 1.050 24 E CA -0.156 56.232 56.400 -0.020 0.000 0.896 24 E CB 0.823 30.508 29.700 -0.025 0.000 0.982 24 E HN 0.390 nan 8.360 nan 0.000 0.424 25 I N 3.995 124.561 120.570 -0.007 0.000 2.321 25 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 25 I C -0.400 175.724 176.117 0.012 0.000 0.998 25 I CA -0.691 60.615 61.300 0.010 0.000 1.227 25 I CB 0.768 38.779 38.000 0.019 0.000 1.368 25 I HN 0.254 nan 8.210 nan 0.000 0.466 26 I N 7.016 127.597 120.570 0.018 0.000 2.342 26 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 26 I C 0.436 176.616 176.117 0.105 0.000 1.010 26 I CA -0.330 60.987 61.300 0.027 0.000 1.308 26 I CB 0.735 38.701 38.000 -0.056 0.000 1.400 26 I HN 0.656 nan 8.210 nan 0.000 0.488 27 R N 4.668 125.224 120.500 0.093 0.000 2.604 27 R HA 0.394 4.734 4.340 -0.000 0.000 0.287 27 R C -0.032 176.332 176.300 0.107 0.000 0.970 27 R CA -0.719 55.441 56.100 0.100 0.000 0.946 27 R CB 1.078 31.419 30.300 0.068 0.000 1.127 27 R HN 0.761 nan 8.270 nan 0.000 0.473 28 N N 0.709 119.475 118.700 0.109 0.000 2.708 28 N HA -0.161 4.579 4.740 -0.000 0.000 0.255 28 N C -1.107 174.462 175.510 0.099 0.000 1.046 28 N CA 0.013 53.119 53.050 0.095 0.000 0.715 28 N CB -0.178 38.349 38.487 0.067 0.000 0.895 28 N HN 0.422 nan 8.380 nan 0.000 0.545 29 V N 1.424 121.418 119.914 0.134 0.000 2.614 29 V HA 0.212 4.332 4.120 -0.000 0.000 0.291 29 V C 0.623 176.737 176.094 0.033 0.000 1.049 29 V CA 0.508 62.850 62.300 0.070 0.000 1.038 29 V CB 1.452 33.277 31.823 0.004 0.000 0.980 29 V HN 0.209 nan 8.190 nan 0.000 0.481 30 K N 3.561 123.940 120.400 -0.035 0.000 2.371 30 K HA 0.509 4.829 4.320 -0.000 0.000 0.251 30 K C -0.818 175.738 176.600 -0.074 0.000 0.934 30 K CA -0.956 55.315 56.287 -0.027 0.000 0.798 30 K CB 2.442 34.930 32.500 -0.019 0.000 1.204 30 K HN 0.492 nan 8.250 nan 0.000 0.427 31 K N 1.963 122.341 120.400 -0.037 0.000 2.295 31 K HA 0.252 4.572 4.320 -0.000 0.000 0.270 31 K C -0.358 176.215 176.600 -0.044 0.000 1.011 31 K CA -0.052 56.211 56.287 -0.041 0.000 0.953 31 K CB 0.463 32.961 32.500 -0.003 0.000 0.956 31 K HN 0.315 nan 8.250 nan 0.000 0.477 32 L N 2.209 123.406 121.223 -0.044 0.000 2.322 32 L HA 0.176 4.516 4.340 -0.000 0.000 0.269 32 L C 1.418 178.276 176.870 -0.021 0.000 1.012 32 L CA -0.868 53.949 54.840 -0.039 0.000 0.815 32 L CB 1.544 43.574 42.059 -0.048 0.000 1.295 32 L HN 0.553 nan 8.230 nan 0.000 0.438 33 Q N 0.016 119.799 119.800 -0.029 0.000 2.226 33 Q HA -0.066 4.274 4.340 -0.000 0.000 0.204 33 Q C -0.076 175.914 176.000 -0.016 0.000 0.975 33 Q CA 0.915 56.705 55.803 -0.022 0.000 0.866 33 Q CB -0.006 28.714 28.738 -0.030 0.000 0.915 33 Q HN 0.433 nan 8.270 nan 0.000 0.440 34 E N 2.120 122.303 120.200 -0.028 0.000 2.415 34 E HA -0.037 4.313 4.350 -0.000 0.000 0.260 34 E C 0.059 176.706 176.600 0.077 0.000 1.016 34 E CA 0.122 56.513 56.400 -0.014 0.000 0.924 34 E CB 0.228 29.869 29.700 -0.098 0.000 0.961 34 E HN 0.088 nan 8.360 nan 0.000 0.459 35 E N 1.294 121.547 120.200 0.087 0.000 2.415 35 E HA 0.047 4.397 4.350 -0.000 0.000 0.260 35 E C 0.704 177.432 176.600 0.214 0.000 1.016 35 E CA 0.822 57.289 56.400 0.111 0.000 0.924 35 E CB 0.276 30.023 29.700 0.079 0.000 0.961 35 E HN 0.729 nan 8.360 nan 0.000 0.459 36 G N 3.969 112.848 108.800 0.132 0.000 2.157 36 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.239 36 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.239 36 G C -0.577 174.235 174.900 -0.146 0.000 0.982 36 G CA 0.128 45.246 45.100 0.030 0.000 0.650 36 G HN 0.456 nan 8.290 nan 0.000 0.527 37 W N -0.361 120.861 121.300 -0.129 0.000 2.819 37 W HA 0.814 5.474 4.660 -0.000 0.000 0.337 37 W C 0.069 176.389 176.519 -0.331 0.000 1.077 37 W CA -1.002 56.203 57.345 -0.233 0.000 1.226 37 W CB 1.318 30.655 29.460 -0.205 0.000 1.419 37 W HN 0.089 nan 8.180 nan 0.000 0.502 38 L N 1.493 122.468 121.223 -0.414 0.000 2.301 38 L HA 0.603 4.942 4.340 -0.000 0.000 0.264 38 L C -0.282 176.103 176.870 -0.809 0.000 1.016 38 L CA -1.187 53.277 54.840 -0.626 0.000 0.821 38 L CB 2.289 43.885 42.059 -0.773 0.000 1.346 38 L HN 0.365 nan 8.230 nan 0.000 0.429 39 E N -0.080 119.829 120.200 -0.484 0.000 2.266 39 E HA 0.716 5.066 4.350 -0.000 0.000 0.268 39 E C -1.111 175.438 176.600 -0.086 0.000 0.879 39 E CA -0.485 55.752 56.400 -0.271 0.000 0.762 39 E CB 2.536 32.162 29.700 -0.123 0.000 1.199 39 E HN 0.738 nan 8.360 nan 0.000 0.422 40 G N 2.249 111.121 108.800 0.120 0.000 2.548 40 G HA2 0.213 4.173 3.960 -0.000 0.000 0.301 40 G HA3 0.213 4.173 3.960 -0.000 0.000 0.301 40 G C -1.540 173.468 174.900 0.180 0.000 1.349 40 G CA -0.637 44.583 45.100 0.199 0.000 0.792 40 G HN 0.450 nan 8.290 nan 0.000 0.481 41 E N -0.527 119.752 120.200 0.132 0.000 2.158 41 E HA 0.558 4.907 4.350 -0.000 0.000 0.271 41 E C -1.640 175.002 176.600 0.070 0.000 0.911 41 E CA -0.676 55.778 56.400 0.089 0.000 0.767 41 E CB 2.008 31.749 29.700 0.067 0.000 1.120 41 E HN 0.353 nan 8.360 nan 0.000 0.405 42 L N 5.097 126.354 121.223 0.057 0.000 2.438 42 L HA 0.391 4.731 4.340 -0.000 0.000 0.270 42 L C -0.655 176.233 176.870 0.029 0.000 0.972 42 L CA -0.259 54.600 54.840 0.031 0.000 0.831 42 L CB 1.494 43.560 42.059 0.011 0.000 1.273 42 L HN 0.637 nan 8.230 nan 0.000 0.405 43 N N 4.149 122.863 118.700 0.023 0.000 2.714 43 N HA -0.173 4.566 4.740 -0.000 0.000 0.253 43 N C 0.891 176.415 175.510 0.023 0.000 1.024 43 N CA 1.719 54.781 53.050 0.020 0.000 0.726 43 N CB -0.977 37.520 38.487 0.016 0.000 0.908 43 N HN 1.495 nan 8.380 nan 0.000 0.542 44 G N -0.615 108.200 108.800 0.026 0.000 2.168 44 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.263 44 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.263 44 G C 0.018 174.936 174.900 0.030 0.000 0.977 44 G CA 0.835 45.950 45.100 0.026 0.000 0.659 44 G HN 0.905 nan 8.290 nan 0.000 0.533 45 R N -0.273 120.249 120.500 0.037 0.000 2.686 45 R HA 0.696 5.036 4.340 -0.000 0.000 0.286 45 R C -0.399 175.936 176.300 0.058 0.000 0.969 45 R CA -1.004 55.122 56.100 0.043 0.000 0.898 45 R CB 1.140 31.466 30.300 0.043 0.000 1.183 45 R HN 0.205 nan 8.270 nan 0.000 0.456 46 R N 1.408 121.943 120.500 0.059 0.000 2.532 46 R HA 0.619 4.959 4.340 -0.000 0.000 0.295 46 R C -0.492 175.859 176.300 0.086 0.000 0.968 46 R CA -0.646 55.499 56.100 0.074 0.000 0.916 46 R CB 2.194 32.526 30.300 0.053 0.000 1.124 46 R HN 0.888 nan 8.270 nan 0.000 0.463 47 G N 1.468 110.343 108.800 0.124 0.000 2.559 47 G HA2 0.374 4.334 3.960 -0.000 0.000 0.291 47 G HA3 0.374 4.334 3.960 -0.000 0.000 0.291 47 G C -0.997 174.000 174.900 0.161 0.000 1.424 47 G CA -0.971 44.209 45.100 0.135 0.000 0.786 47 G HN 0.532 nan 8.290 nan 0.000 0.485 48 M N -0.481 119.197 119.600 0.131 0.000 2.471 48 M HA 0.951 5.431 4.480 -0.000 0.000 0.309 48 M C -0.709 175.737 176.300 0.244 0.000 1.186 48 M CA -0.639 54.686 55.300 0.043 0.000 1.008 48 M CB 1.614 34.238 32.600 0.039 0.000 1.551 48 M HN 0.845 nan 8.290 nan 0.000 0.477 49 F N -2.272 117.761 119.950 0.139 0.000 2.744 49 F HA 0.783 5.310 4.527 -0.000 0.000 0.311 49 F C -3.232 172.217 175.800 -0.585 0.000 1.144 49 F CA -2.290 55.561 58.000 -0.249 0.000 0.938 49 F CB 0.156 38.994 39.000 -0.270 0.000 1.292 49 F HN 0.401 nan 8.300 nan 0.000 0.444 50 P HA 0.173 nan 4.420 nan 0.000 0.278 50 P C -0.173 176.938 177.300 -0.315 0.000 1.238 50 P CA -0.014 62.408 63.100 -1.130 0.000 0.794 50 P CB 1.251 32.155 31.700 -1.326 0.000 0.955 51 D N 1.516 121.771 120.400 -0.242 0.000 2.312 51 D HA -0.154 4.486 4.640 -0.000 0.000 0.211 51 D C 0.893 177.264 176.300 0.119 0.000 0.964 51 D CA 0.935 54.930 54.000 -0.007 0.000 0.877 51 D CB -0.925 39.858 40.800 -0.029 0.000 0.924 51 D HN 0.288 nan 8.370 nan 0.000 0.515 52 N N 0.165 118.933 118.700 0.114 0.000 2.461 52 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 52 N C 0.445 176.025 175.510 0.117 0.000 1.134 52 N CA 0.068 53.171 53.050 0.087 0.000 0.878 52 N CB -0.692 37.770 38.487 -0.042 0.000 0.972 52 N HN 0.175 nan 8.380 nan 0.000 0.456 53 F N 0.126 120.095 119.950 0.033 0.000 2.765 53 F HA 0.379 4.905 4.527 -0.000 0.000 0.302 53 F C 0.678 176.575 175.800 0.163 0.000 1.111 53 F CA -0.319 57.774 58.000 0.155 0.000 1.359 53 F CB 0.440 39.465 39.000 0.042 0.000 1.097 53 F HN -0.182 nan 8.300 nan 0.000 0.577 54 V N -0.147 119.951 119.914 0.306 0.000 3.049 54 V HA 0.418 4.538 4.120 -0.000 0.000 0.309 54 V C -1.039 175.241 176.094 0.310 0.000 1.148 54 V CA -1.160 61.295 62.300 0.260 0.000 0.990 54 V CB 3.087 35.048 31.823 0.230 0.000 1.039 54 V HN -0.041 nan 8.190 nan 0.000 0.430 55 K N 2.567 123.122 120.400 0.259 0.000 2.443 55 K HA 0.449 4.769 4.320 -0.000 0.000 0.252 55 K C -0.540 175.963 176.600 -0.161 0.000 0.933 55 K CA -0.555 55.794 56.287 0.103 0.000 0.792 55 K CB 1.899 34.410 32.500 0.018 0.000 1.185 55 K HN 0.828 nan 8.250 nan 0.000 0.425 56 E N 4.556 124.432 120.200 -0.539 0.000 2.417 56 E HA 0.027 4.377 4.350 -0.000 0.000 0.261 56 E C -0.687 175.659 176.600 -0.423 0.000 1.000 56 E CA -0.167 55.622 56.400 -1.017 0.000 0.919 56 E CB 0.501 29.669 29.700 -0.887 0.000 0.955 56 E HN 0.436 nan 8.360 nan 0.000 0.455 57 I N 5.316 125.686 120.570 -0.333 0.000 2.416 57 I HA 0.126 4.296 4.170 -0.000 0.000 0.288 57 I C 0.562 176.602 176.117 -0.128 0.000 1.051 57 I CA 0.112 61.318 61.300 -0.158 0.000 1.375 57 I CB 0.801 38.748 38.000 -0.089 0.000 1.407 57 I HN 0.419 nan 8.210 nan 0.000 0.516 58 K N 0.000 120.345 120.400 -0.092 0.000 2.780 58 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 58 K CA 0.000 56.247 56.287 -0.066 0.000 0.838 58 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543