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_A 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 0.000 176.206 176.094 0.187 0.000 1.182 2 V CA 0.000 62.370 62.300 0.117 0.000 1.235 2 V CB 0.000 31.922 31.823 0.165 0.000 1.184 3 D N 2.199 122.675 120.400 0.127 0.000 2.272 3 D HA 0.730 5.370 4.640 -0.000 0.000 0.247 3 D C -1.046 175.356 176.300 0.170 0.000 0.990 3 D CA -0.094 54.014 54.000 0.180 0.000 0.931 3 D CB 2.117 42.971 40.800 0.090 0.000 1.195 3 D HN 0.492 nan 8.370 nan 0.000 0.477 4 Y N -0.145 120.189 120.300 0.058 0.000 2.512 4 Y HA 0.449 4.999 4.550 -0.000 0.000 0.348 4 Y C -0.207 175.709 175.900 0.026 0.000 0.990 4 Y CA -1.100 57.037 58.100 0.061 0.000 1.033 4 Y CB 2.344 40.878 38.460 0.123 0.000 1.259 4 Y HN 0.204 nan 8.280 nan 0.000 0.461 5 I N 2.653 123.307 120.570 0.139 0.000 2.392 5 I HA 0.479 4.649 4.170 -0.000 0.000 0.295 5 I C -1.079 175.084 176.117 0.076 0.000 0.985 5 I CA -0.746 60.594 61.300 0.067 0.000 1.221 5 I CB 0.853 38.861 38.000 0.013 0.000 1.366 5 I HN 0.327 nan 8.210 nan 0.000 0.467 6 V N 7.889 127.818 119.914 0.024 0.000 2.488 6 V HA 0.155 4.275 4.120 -0.000 0.000 0.277 6 V C 0.748 176.835 176.094 -0.012 0.000 1.046 6 V CA 0.173 62.484 62.300 0.020 0.000 0.986 6 V CB 1.026 32.833 31.823 -0.028 0.000 0.989 6 V HN 0.854 nan 8.190 nan 0.000 0.475 7 E N 3.084 123.276 120.200 -0.013 0.000 2.413 7 E HA 0.176 4.526 4.350 -0.000 0.000 0.203 7 E C -0.914 175.352 176.600 -0.557 0.000 0.957 7 E CA 0.393 56.633 56.400 -0.266 0.000 0.950 7 E CB 0.771 30.301 29.700 -0.283 0.000 0.957 7 E HN 0.726 nan 8.360 nan 0.000 0.497 8 Y N 0.546 120.953 120.300 0.179 0.000 2.504 8 Y HA 0.200 4.750 4.550 0.000 0.000 0.344 8 Y C -0.407 175.680 175.900 0.311 0.000 1.023 8 Y CA -1.444 56.800 58.100 0.240 0.000 1.020 8 Y CB 1.291 39.898 38.460 0.245 0.000 1.282 8 Y HN -0.209 nan 8.280 nan 0.000 0.454 9 D N 1.753 122.364 120.400 0.352 0.000 2.455 9 D HA 0.004 4.644 4.640 -0.000 0.000 0.241 9 D C -1.019 175.387 176.300 0.176 0.000 1.138 9 D CA 0.814 54.932 54.000 0.196 0.000 0.877 9 D CB 0.634 41.505 40.800 0.117 0.000 1.187 9 D HN 0.520 nan 8.370 nan 0.000 0.451 10 Y N 0.948 121.112 120.300 -0.226 0.000 2.477 10 Y HA 0.260 4.810 4.550 -0.000 0.000 0.347 10 Y C -1.461 174.292 175.900 -0.246 0.000 0.981 10 Y CA -0.944 56.867 58.100 -0.483 0.000 1.033 10 Y CB 1.692 39.459 38.460 -1.157 0.000 1.245 10 Y HN 0.110 nan 8.280 nan 0.000 0.455 11 D N 4.556 124.400 120.400 -0.926 0.000 2.308 11 D HA 0.457 5.097 4.640 -0.000 0.000 0.242 11 D C -0.632 175.114 176.300 -0.924 0.000 1.059 11 D CA -0.214 53.385 54.000 -0.668 0.000 0.830 11 D CB 1.862 42.444 40.800 -0.363 0.000 1.161 11 D HN 0.807 nan 8.370 nan 0.000 0.494 12 A N 1.881 124.421 122.820 -0.466 0.000 2.546 12 A HA 0.135 4.455 4.320 -0.000 0.000 0.243 12 A C 1.097 178.560 177.584 -0.201 0.000 1.063 12 A CA -0.061 51.859 52.037 -0.194 0.000 0.757 12 A CB 0.473 19.472 19.000 -0.002 0.000 0.991 12 A HN 0.473 nan 8.150 nan 0.000 0.503 13 V N 3.588 123.413 119.914 -0.147 0.000 3.621 13 V HA 0.152 4.272 4.120 -0.000 0.000 0.263 13 V C 0.557 176.301 176.094 -0.583 0.000 1.272 13 V CA 0.829 62.928 62.300 -0.335 0.000 1.080 13 V CB -0.646 30.982 31.823 -0.324 0.000 0.816 13 V HN 0.909 nan 8.190 nan 0.000 0.451 14 H N -1.385 117.711 119.070 0.044 0.000 2.941 14 H HA 0.339 4.895 4.556 -0.000 0.000 0.344 14 H C 0.028 175.375 175.328 0.032 0.000 1.235 14 H CA -0.704 55.359 56.048 0.025 0.000 1.149 14 H CB 1.369 31.138 29.762 0.013 0.000 1.885 14 H HN -0.090 nan 8.280 nan 0.000 0.558 15 D N 0.419 120.911 120.400 0.153 0.000 2.178 15 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 15 D C 1.148 177.500 176.300 0.086 0.000 0.980 15 D CA 1.463 55.515 54.000 0.087 0.000 0.842 15 D CB -0.143 40.693 40.800 0.059 0.000 0.948 15 D HN 0.590 nan 8.370 nan 0.000 0.472 16 D N 0.149 120.603 120.400 0.090 0.000 2.349 16 D HA -0.048 4.592 4.640 -0.000 0.000 0.224 16 D C 0.189 176.558 176.300 0.115 0.000 1.029 16 D CA 0.131 54.171 54.000 0.066 0.000 0.879 16 D CB -0.323 40.481 40.800 0.006 0.000 0.906 16 D HN 0.176 nan 8.370 nan 0.000 0.528 17 E N -0.008 120.300 120.200 0.179 0.000 2.248 17 E HA 0.461 4.811 4.350 -0.000 0.000 0.272 17 E C -0.401 176.355 176.600 0.259 0.000 1.008 17 E CA -0.852 55.724 56.400 0.292 0.000 0.856 17 E CB 2.136 32.089 29.700 0.421 0.000 1.120 17 E HN 0.088 nan 8.360 nan 0.000 0.397 18 L N 1.812 123.233 121.223 0.329 0.000 2.289 18 L HA 0.259 4.599 4.340 -0.000 0.000 0.285 18 L C -0.066 176.926 176.870 0.203 0.000 1.049 18 L CA -0.402 54.565 54.840 0.213 0.000 0.804 18 L CB 1.496 43.657 42.059 0.170 0.000 1.195 18 L HN 0.523 nan 8.230 nan 0.000 0.428 19 T N 5.290 119.887 114.554 0.072 0.000 2.832 19 T HA 0.498 4.848 4.350 -0.000 0.000 0.296 19 T C -0.101 174.588 174.700 -0.018 0.000 0.968 19 T CA -0.081 62.020 62.100 0.001 0.000 1.107 19 T CB 0.367 69.205 68.868 -0.051 0.000 0.916 19 T HN 0.438 nan 8.240 nan 0.000 0.517 20 I N 0.316 120.869 120.570 -0.029 0.000 2.865 20 I HA 0.825 4.995 4.170 -0.000 0.000 0.302 20 I C -0.986 175.106 176.117 -0.042 0.000 1.140 20 I CA -1.356 59.897 61.300 -0.079 0.000 1.021 20 I CB 2.232 40.117 38.000 -0.192 0.000 1.233 20 I HN 0.230 nan 8.210 nan 0.000 0.427 21 R N 3.347 123.824 120.500 -0.038 0.000 2.621 21 R HA 0.443 4.783 4.340 -0.000 0.000 0.284 21 R C -1.148 175.145 176.300 -0.012 0.000 0.998 21 R CA -1.103 54.990 56.100 -0.011 0.000 0.895 21 R CB 2.476 32.767 30.300 -0.016 0.000 1.195 21 R HN 0.639 nan 8.270 nan 0.000 0.450 22 V N 2.595 122.510 119.914 0.001 0.000 2.717 22 V HA -0.039 4.081 4.120 -0.000 0.000 0.302 22 V C 1.605 177.680 176.094 -0.031 0.000 1.097 22 V CA 2.296 64.581 62.300 -0.025 0.000 1.262 22 V CB 0.132 31.935 31.823 -0.034 0.000 0.846 22 V HN 1.115 nan 8.190 nan 0.000 0.485 23 G N 3.425 112.202 108.800 -0.037 0.000 2.234 23 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.235 23 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.235 23 G C 0.051 174.938 174.900 -0.023 0.000 0.997 23 G CA 0.160 45.242 45.100 -0.030 0.000 0.623 23 G HN 0.696 nan 8.290 nan 0.000 0.514 24 E N 0.947 121.131 120.200 -0.027 0.000 2.383 24 E HA 0.449 4.799 4.350 -0.000 0.000 0.264 24 E C 0.425 177.012 176.600 -0.022 0.000 1.050 24 E CA -0.291 56.093 56.400 -0.028 0.000 0.896 24 E CB 1.004 30.680 29.700 -0.040 0.000 0.982 24 E HN 0.292 nan 8.360 nan 0.000 0.424 25 I N 3.653 124.216 120.570 -0.010 0.000 2.315 25 I HA 0.174 4.344 4.170 -0.000 0.000 0.291 25 I C -0.068 176.053 176.117 0.008 0.000 1.006 25 I CA -0.692 60.615 61.300 0.012 0.000 1.265 25 I CB 0.503 38.515 38.000 0.020 0.000 1.387 25 I HN 0.325 nan 8.210 nan 0.000 0.475 26 I N 6.740 127.323 120.570 0.022 0.000 2.371 26 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 26 I C 0.705 176.887 176.117 0.109 0.000 1.028 26 I CA -0.402 60.912 61.300 0.023 0.000 1.345 26 I CB 0.264 38.236 38.000 -0.045 0.000 1.407 26 I HN 0.544 nan 8.210 nan 0.000 0.501 27 R N 4.346 124.899 120.500 0.089 0.000 2.540 27 R HA 0.370 4.710 4.340 -0.000 0.000 0.287 27 R C 0.121 176.488 176.300 0.112 0.000 0.980 27 R CA -0.779 55.380 56.100 0.098 0.000 0.966 27 R CB 0.943 31.281 30.300 0.064 0.000 1.106 27 R HN 0.769 nan 8.270 nan 0.000 0.480 28 N N 0.518 119.287 118.700 0.116 0.000 2.726 28 N HA -0.163 4.577 4.740 -0.000 0.000 0.253 28 N C -1.203 174.373 175.510 0.111 0.000 1.059 28 N CA -0.128 52.983 53.050 0.102 0.000 0.701 28 N CB -0.162 38.369 38.487 0.073 0.000 0.899 28 N HN 0.396 nan 8.380 nan 0.000 0.548 29 V N 1.742 121.745 119.914 0.148 0.000 2.530 29 V HA 0.265 4.385 4.120 -0.000 0.000 0.282 29 V C 0.564 176.687 176.094 0.049 0.000 1.048 29 V CA 0.371 62.726 62.300 0.093 0.000 0.997 29 V CB 1.436 33.292 31.823 0.054 0.000 0.987 29 V HN 0.173 nan 8.190 nan 0.000 0.477 30 K N 4.619 125.011 120.400 -0.013 0.000 2.375 30 K HA 0.537 4.857 4.320 -0.000 0.000 0.249 30 K C -0.909 175.656 176.600 -0.059 0.000 0.942 30 K CA -1.123 55.157 56.287 -0.011 0.000 0.806 30 K CB 2.469 34.970 32.500 0.002 0.000 1.227 30 K HN 0.591 nan 8.250 nan 0.000 0.430 31 K N 2.561 122.941 120.400 -0.033 0.000 2.154 31 K HA 0.359 4.679 4.320 -0.000 0.000 0.264 31 K C -0.295 176.284 176.600 -0.035 0.000 1.008 31 K CA -0.456 55.805 56.287 -0.044 0.000 0.937 31 K CB 0.854 33.345 32.500 -0.015 0.000 1.002 31 K HN 0.497 nan 8.250 nan 0.000 0.469 32 L N 1.946 123.151 121.223 -0.031 0.000 2.334 32 L HA 0.123 4.463 4.340 -0.000 0.000 0.270 32 L C 1.737 178.603 176.870 -0.006 0.000 1.018 32 L CA -0.925 53.903 54.840 -0.021 0.000 0.811 32 L CB 1.783 43.834 42.059 -0.014 0.000 1.271 32 L HN 0.588 nan 8.230 nan 0.000 0.443 33 Q N 0.528 120.318 119.800 -0.016 0.000 2.135 33 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 33 Q C -0.124 175.878 176.000 0.002 0.000 0.981 33 Q CA 1.266 57.062 55.803 -0.011 0.000 0.856 33 Q CB -0.382 28.342 28.738 -0.023 0.000 0.902 33 Q HN 0.547 nan 8.270 nan 0.000 0.425 34 E N 2.270 122.470 120.200 0.000 0.000 2.290 34 E HA 0.057 4.407 4.350 -0.000 0.000 0.277 34 E C -0.354 176.323 176.600 0.129 0.000 1.035 34 E CA -0.049 56.373 56.400 0.037 0.000 0.873 34 E CB 0.500 30.169 29.700 -0.051 0.000 1.029 34 E HN 0.038 nan 8.360 nan 0.000 0.419 35 E N 1.692 121.964 120.200 0.119 0.000 2.384 35 E HA 0.207 4.557 4.350 -0.000 0.000 0.266 35 E C 0.966 177.661 176.600 0.158 0.000 1.012 35 E CA 0.550 57.012 56.400 0.103 0.000 0.901 35 E CB 0.886 30.624 29.700 0.064 0.000 0.967 35 E HN 0.828 nan 8.360 nan 0.000 0.435 36 G N 2.458 111.286 108.800 0.048 0.000 2.175 36 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 36 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 36 G C -0.580 174.136 174.900 -0.308 0.000 0.982 36 G CA -0.234 44.800 45.100 -0.109 0.000 0.641 36 G HN 0.459 nan 8.290 nan 0.000 0.527 37 W N 0.001 121.221 121.300 -0.133 0.000 2.785 37 W HA 0.795 5.455 4.660 -0.000 0.000 0.333 37 W C 0.175 176.494 176.519 -0.334 0.000 1.062 37 W CA -0.979 56.231 57.345 -0.224 0.000 1.233 37 W CB 1.335 30.694 29.460 -0.168 0.000 1.413 37 W HN 0.093 nan 8.180 nan 0.000 0.489 38 L N 1.498 122.484 121.223 -0.395 0.000 2.279 38 L HA 0.653 4.993 4.340 -0.000 0.000 0.262 38 L C -0.391 176.084 176.870 -0.659 0.000 1.019 38 L CA -1.249 53.244 54.840 -0.578 0.000 0.823 38 L CB 2.163 43.718 42.059 -0.840 0.000 1.358 38 L HN 0.368 nan 8.230 nan 0.000 0.432 39 E N -0.379 119.589 120.200 -0.386 0.000 2.248 39 E HA 0.704 5.054 4.350 -0.000 0.000 0.267 39 E C -1.106 175.511 176.600 0.030 0.000 0.877 39 E CA -0.496 55.820 56.400 -0.140 0.000 0.759 39 E CB 2.364 32.029 29.700 -0.058 0.000 1.182 39 E HN 0.715 nan 8.360 nan 0.000 0.418 40 G N 2.413 111.365 108.800 0.252 0.000 2.548 40 G HA2 0.225 4.185 3.960 -0.000 0.000 0.301 40 G HA3 0.225 4.185 3.960 -0.000 0.000 0.301 40 G C -1.550 173.468 174.900 0.196 0.000 1.349 40 G CA -0.701 44.545 45.100 0.243 0.000 0.792 40 G HN 0.488 nan 8.290 nan 0.000 0.481 41 E N -0.574 119.703 120.200 0.128 0.000 2.158 41 E HA 0.574 4.924 4.350 -0.000 0.000 0.271 41 E C -1.646 174.982 176.600 0.046 0.000 0.911 41 E CA -0.682 55.766 56.400 0.080 0.000 0.767 41 E CB 1.841 31.579 29.700 0.065 0.000 1.120 41 E HN 0.316 nan 8.360 nan 0.000 0.405 42 L N 5.158 126.397 121.223 0.027 0.000 2.438 42 L HA 0.376 4.716 4.340 -0.000 0.000 0.270 42 L C -0.788 176.085 176.870 0.006 0.000 0.972 42 L CA -0.283 54.556 54.840 -0.000 0.000 0.831 42 L CB 1.355 43.393 42.059 -0.035 0.000 1.273 42 L HN 0.701 nan 8.230 nan 0.000 0.405 43 N N 4.124 122.827 118.700 0.005 0.000 2.714 43 N HA -0.168 4.572 4.740 -0.000 0.000 0.253 43 N C 0.936 176.453 175.510 0.011 0.000 1.024 43 N CA 1.748 54.801 53.050 0.005 0.000 0.726 43 N CB -0.935 37.551 38.487 -0.001 0.000 0.908 43 N HN 1.432 nan 8.380 nan 0.000 0.542 44 G N -0.605 108.204 108.800 0.015 0.000 2.189 44 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.267 44 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.267 44 G C 0.033 174.946 174.900 0.022 0.000 0.975 44 G CA 0.842 45.953 45.100 0.018 0.000 0.644 44 G HN 0.907 nan 8.290 nan 0.000 0.537 45 R N -0.203 120.313 120.500 0.027 0.000 2.686 45 R HA 0.693 5.033 4.340 -0.000 0.000 0.286 45 R C -0.332 175.997 176.300 0.049 0.000 0.969 45 R CA -1.023 55.097 56.100 0.034 0.000 0.898 45 R CB 1.156 31.475 30.300 0.032 0.000 1.183 45 R HN 0.241 nan 8.270 nan 0.000 0.456 46 R N 1.492 122.026 120.500 0.056 0.000 2.604 46 R HA 0.670 5.010 4.340 -0.000 0.000 0.287 46 R C -0.425 175.932 176.300 0.094 0.000 0.970 46 R CA -0.814 55.332 56.100 0.077 0.000 0.946 46 R CB 2.165 32.501 30.300 0.061 0.000 1.127 46 R HN 0.876 nan 8.270 nan 0.000 0.473 47 G N 1.542 110.427 108.800 0.141 0.000 2.523 47 G HA2 0.347 4.307 3.960 -0.000 0.000 0.291 47 G HA3 0.347 4.307 3.960 -0.000 0.000 0.291 47 G C -1.005 174.043 174.900 0.247 0.000 1.450 47 G CA -0.996 44.204 45.100 0.166 0.000 0.790 47 G HN 0.557 nan 8.290 nan 0.000 0.496 48 M N -0.289 119.443 119.600 0.221 0.000 2.471 48 M HA 0.955 5.435 4.480 -0.000 0.000 0.309 48 M C -0.857 175.699 176.300 0.427 0.000 1.186 48 M CA -0.651 54.765 55.300 0.194 0.000 1.008 48 M CB 1.656 34.315 32.600 0.098 0.000 1.551 48 M HN 0.899 nan 8.290 nan 0.000 0.477 49 F N -2.151 117.929 119.950 0.217 0.000 2.703 49 F HA 0.788 5.315 4.527 -0.000 0.000 0.308 49 F C -3.313 172.229 175.800 -0.431 0.000 1.126 49 F CA -2.357 55.526 58.000 -0.194 0.000 0.959 49 F CB 0.251 39.061 39.000 -0.317 0.000 1.297 49 F HN 0.357 nan 8.300 nan 0.000 0.441 50 P HA 0.197 nan 4.420 nan 0.000 0.275 50 P C -0.223 176.956 177.300 -0.203 0.000 1.228 50 P CA -0.033 62.581 63.100 -0.810 0.000 0.786 50 P CB 0.821 32.064 31.700 -0.761 0.000 0.927 51 D N 0.870 121.115 120.400 -0.259 0.000 2.347 51 D HA -0.143 4.497 4.640 -0.000 0.000 0.215 51 D C 0.935 177.239 176.300 0.006 0.000 0.976 51 D CA 0.726 54.667 54.000 -0.098 0.000 0.884 51 D CB -0.899 39.823 40.800 -0.130 0.000 0.915 51 D HN 0.288 nan 8.370 nan 0.000 0.526 52 N N 0.481 119.128 118.700 -0.089 0.000 2.515 52 N HA -0.126 4.614 4.740 -0.000 0.000 0.185 52 N C 0.742 176.158 175.510 -0.156 0.000 1.109 52 N CA 0.273 53.227 53.050 -0.160 0.000 0.903 52 N CB -0.543 37.746 38.487 -0.329 0.000 0.969 52 N HN 0.230 nan 8.380 nan 0.000 0.450 53 F N 1.162 121.155 119.950 0.071 0.000 2.789 53 F HA 0.154 4.682 4.527 0.000 0.000 0.300 53 F C 1.223 177.134 175.800 0.185 0.000 1.132 53 F CA -0.276 57.833 58.000 0.182 0.000 1.404 53 F CB 0.275 39.341 39.000 0.109 0.000 1.114 53 F HN -0.103 nan 8.300 nan 0.000 0.584 54 V N -2.271 117.845 119.914 0.337 0.000 3.141 54 V HA 0.618 4.738 4.120 -0.000 0.000 0.312 54 V C -0.883 175.415 176.094 0.340 0.000 1.157 54 V CA -1.251 61.242 62.300 0.322 0.000 1.041 54 V CB 2.194 34.253 31.823 0.394 0.000 1.071 54 V HN -0.029 nan 8.190 nan 0.000 0.441 55 K N 1.001 121.596 120.400 0.326 0.000 2.482 55 K HA 0.417 4.737 4.320 -0.000 0.000 0.251 55 K C -0.568 175.954 176.600 -0.129 0.000 0.936 55 K CA -0.432 55.946 56.287 0.152 0.000 0.791 55 K CB 2.349 34.879 32.500 0.050 0.000 1.213 55 K HN 1.027 nan 8.250 nan 0.000 0.428 56 E N 4.890 124.775 120.200 -0.525 0.000 2.415 56 E HA 0.013 4.363 4.350 -0.000 0.000 0.260 56 E C -0.660 175.661 176.600 -0.465 0.000 1.016 56 E CA -0.171 55.577 56.400 -1.086 0.000 0.924 56 E CB 0.428 29.668 29.700 -0.766 0.000 0.961 56 E HN 0.449 nan 8.360 nan 0.000 0.459 57 I N 5.435 125.776 120.570 -0.383 0.000 2.452 57 I HA 0.089 4.259 4.170 -0.000 0.000 0.287 57 I C 0.606 176.638 176.117 -0.142 0.000 1.079 57 I CA 0.244 61.438 61.300 -0.177 0.000 1.387 57 I CB 0.684 38.624 38.000 -0.100 0.000 1.404 57 I HN 0.438 nan 8.210 nan 0.000 0.522 58 K N 0.000 120.340 120.400 -0.100 0.000 2.780 58 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 58 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 58 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543