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 3ej7_1_D DATA FIRST_RESID 1 DATA SEQUENCE PFIECHIATG LSVARKQQLI RDVIDVTNKS IGSDPKIINV LLVEHAEANM DATA SEQUENCE SISGRIH 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.410 177.300 0.183 0.000 1.155 1 P CA 0.000 63.157 63.100 0.094 0.000 0.800 1 P CB 0.000 31.736 31.700 0.060 0.000 0.726 2 F N 1.749 121.696 119.950 -0.004 0.000 2.499 2 F HA 0.646 5.173 4.527 0.000 0.000 0.333 2 F C -1.517 174.277 175.800 -0.010 0.000 1.138 2 F CA -1.392 56.603 58.000 -0.008 0.000 0.945 2 F CB 0.646 39.643 39.000 -0.005 0.000 1.181 2 F HN 0.108 nan 8.300 nan 0.000 0.435 3 I N 5.124 125.610 120.570 -0.139 0.000 2.339 3 I HA 0.322 4.493 4.170 0.001 0.000 0.290 3 I C -0.372 175.447 176.117 -0.495 0.000 0.994 3 I CA -0.298 60.828 61.300 -0.290 0.000 1.191 3 I CB 1.554 39.490 38.000 -0.107 0.000 1.343 3 I HN 0.580 nan 8.210 nan 0.000 0.458 4 E N 6.043 125.865 120.200 -0.628 0.000 2.145 4 E HA 0.526 4.877 4.350 0.001 0.000 0.270 4 E C -1.579 174.788 176.600 -0.388 0.000 0.906 4 E CA -0.593 55.472 56.400 -0.557 0.000 0.761 4 E CB 1.104 30.410 29.700 -0.656 0.000 1.116 4 E HN 0.676 nan 8.360 nan 0.000 0.408 5 C N 5.053 124.153 119.300 -0.333 0.000 2.298 5 C HA 0.422 4.882 4.460 0.001 0.000 0.323 5 C C -0.528 174.306 174.990 -0.260 0.000 1.284 5 C CA -0.916 57.968 59.018 -0.224 0.000 1.577 5 C CB -0.070 27.604 27.740 -0.110 0.000 2.249 5 C HN 0.693 nan 8.230 nan 0.000 0.497 6 H N 4.175 123.273 119.070 0.046 0.000 2.597 6 H HA 0.549 5.106 4.556 0.001 0.000 0.303 6 H C 0.020 175.419 175.328 0.118 0.000 1.057 6 H CA 0.177 56.313 56.048 0.147 0.000 1.261 6 H CB 1.078 30.914 29.762 0.124 0.000 1.397 6 H HN 0.768 nan 8.280 nan 0.000 0.461 7 I N -0.550 120.147 120.570 0.211 0.000 3.067 7 I HA 0.783 4.954 4.170 0.001 0.000 0.312 7 I C -0.109 176.084 176.117 0.127 0.000 1.073 7 I CA -1.423 59.951 61.300 0.122 0.000 1.016 7 I CB 1.923 39.951 38.000 0.047 0.000 1.227 7 I HN 0.392 nan 8.210 nan 0.000 0.456 8 A N 2.243 125.104 122.820 0.067 0.000 2.407 8 A HA 0.497 4.818 4.320 0.001 0.000 0.248 8 A C 0.439 178.029 177.584 0.009 0.000 1.082 8 A CA -0.187 51.871 52.037 0.035 0.000 0.785 8 A CB -0.192 18.804 19.000 -0.007 0.000 1.020 8 A HN 0.809 nan 8.150 nan 0.000 0.489 9 T N 0.567 115.118 114.554 -0.006 0.000 2.855 9 T HA 0.464 4.815 4.350 0.001 0.000 0.314 9 T C 1.349 176.041 174.700 -0.013 0.000 1.077 9 T CA 0.691 62.779 62.100 -0.019 0.000 1.095 9 T CB 0.943 69.797 68.868 -0.023 0.000 0.987 9 T HN 1.926 nan 8.240 nan 0.000 0.546 10 G N 0.385 109.178 108.800 -0.011 0.000 2.738 10 G HA2 -0.093 3.868 3.960 0.001 0.000 0.195 10 G HA3 -0.093 3.868 3.960 0.001 0.000 0.195 10 G C -0.037 174.861 174.900 -0.004 0.000 1.001 10 G CA -0.756 44.340 45.100 -0.006 0.000 0.759 10 G HN 0.647 nan 8.290 nan 0.000 0.494 11 L N 2.705 123.924 121.223 -0.006 0.000 2.418 11 L HA 0.550 4.890 4.340 0.001 0.000 0.265 11 L C 1.513 178.379 176.870 -0.006 0.000 1.143 11 L CA -0.108 54.729 54.840 -0.005 0.000 0.809 11 L CB 1.239 43.294 42.059 -0.006 0.000 1.124 11 L HN 0.425 nan 8.230 nan 0.000 0.456 12 S N 0.749 116.446 115.700 -0.004 0.000 2.589 12 S HA 0.036 4.507 4.470 0.001 0.000 0.265 12 S C 0.966 175.562 174.600 -0.006 0.000 1.342 12 S CA -0.465 57.732 58.200 -0.004 0.000 1.005 12 S CB 1.507 64.705 63.200 -0.003 0.000 0.909 12 S HN 0.491 nan 8.310 nan 0.000 0.555 13 V N 1.930 121.841 119.914 -0.006 0.000 2.343 13 V HA -0.114 4.007 4.120 0.001 0.000 0.247 13 V C 2.647 178.737 176.094 -0.006 0.000 1.051 13 V CA 2.547 64.843 62.300 -0.007 0.000 1.036 13 V CB -1.468 30.351 31.823 -0.006 0.000 0.654 13 V HN 1.058 nan 8.190 nan 0.000 0.451 14 A N 0.049 122.867 122.820 -0.004 0.000 1.933 14 A HA -0.246 4.075 4.320 0.001 0.000 0.218 14 A C 2.272 179.854 177.584 -0.003 0.000 1.175 14 A CA 2.137 54.172 52.037 -0.003 0.000 0.628 14 A CB -0.620 18.378 19.000 -0.002 0.000 0.814 14 A HN 0.582 nan 8.150 nan 0.000 0.444 15 R N 0.081 120.579 120.500 -0.004 0.000 2.075 15 R HA 0.018 4.359 4.340 0.001 0.000 0.226 15 R C 2.005 178.302 176.300 -0.005 0.000 1.114 15 R CA 1.809 57.907 56.100 -0.003 0.000 0.972 15 R CB -0.306 29.992 30.300 -0.003 0.000 0.869 15 R HN 0.525 nan 8.270 nan 0.000 0.437 16 K N 0.033 120.430 120.400 -0.007 0.000 2.097 16 K HA -0.182 4.138 4.320 0.001 0.000 0.205 16 K C 2.050 178.646 176.600 -0.007 0.000 1.050 16 K CA 1.505 57.787 56.287 -0.009 0.000 0.938 16 K CB -0.133 32.360 32.500 -0.012 0.000 0.718 16 K HN 0.334 nan 8.250 nan 0.000 0.442 17 Q N 1.279 121.075 119.800 -0.006 0.000 2.084 17 Q HA -0.278 4.063 4.340 0.001 0.000 0.202 17 Q C 2.237 178.236 176.000 -0.003 0.000 0.978 17 Q CA 1.754 57.554 55.803 -0.004 0.000 0.844 17 Q CB 0.034 28.770 28.738 -0.003 0.000 0.898 17 Q HN 0.174 nan 8.270 nan 0.000 0.426 18 Q N 0.400 120.198 119.800 -0.003 0.000 2.135 18 Q HA -0.176 4.165 4.340 0.001 0.000 0.204 18 Q C 1.969 177.967 176.000 -0.003 0.000 0.981 18 Q CA 1.464 57.266 55.803 -0.002 0.000 0.856 18 Q CB -0.426 28.311 28.738 -0.002 0.000 0.902 18 Q HN 0.447 nan 8.270 nan 0.000 0.425 19 L N -0.212 121.008 121.223 -0.004 0.000 2.046 19 L HA -0.094 4.247 4.340 0.001 0.000 0.208 19 L C 1.956 178.823 176.870 -0.006 0.000 1.077 19 L CA 1.726 56.563 54.840 -0.006 0.000 0.747 19 L CB -0.490 41.564 42.059 -0.008 0.000 0.896 19 L HN 0.391 nan 8.230 nan 0.000 0.432 20 I N -0.911 119.656 120.570 -0.005 0.000 2.252 20 I HA -0.267 3.904 4.170 0.001 0.000 0.245 20 I C 2.727 178.845 176.117 0.001 0.000 1.102 20 I CA 1.168 62.467 61.300 -0.002 0.000 1.385 20 I CB -0.362 37.639 38.000 0.001 0.000 1.064 20 I HN 0.260 nan 8.210 nan 0.000 0.414 21 R N 0.844 121.344 120.500 0.001 0.000 2.073 21 R HA -0.198 4.143 4.340 0.001 0.000 0.234 21 R C 1.870 178.170 176.300 0.001 0.000 1.134 21 R CA 2.007 58.108 56.100 0.001 0.000 0.952 21 R CB -0.143 30.157 30.300 0.001 0.000 0.850 21 R HN 0.302 nan 8.270 nan 0.000 0.433 22 D N -0.396 120.004 120.400 -0.001 0.000 2.117 22 D HA -0.124 4.517 4.640 0.001 0.000 0.197 22 D C 1.910 178.209 176.300 -0.002 0.000 0.987 22 D CA 0.949 54.949 54.000 -0.001 0.000 0.829 22 D CB -0.206 40.593 40.800 -0.002 0.000 0.961 22 D HN 0.042 nan 8.370 nan 0.000 0.460 23 V N 1.054 120.965 119.914 -0.004 0.000 2.287 23 V HA -0.240 3.880 4.120 0.001 0.000 0.248 23 V C 2.461 178.555 176.094 0.000 0.000 1.053 23 V CA 1.237 63.534 62.300 -0.005 0.000 1.027 23 V CB -0.393 31.424 31.823 -0.010 0.000 0.646 23 V HN 0.188 nan 8.190 nan 0.000 0.447 24 I N 0.227 120.800 120.570 0.005 0.000 2.142 24 I HA -0.271 3.900 4.170 0.001 0.000 0.240 24 I C 2.362 178.483 176.117 0.006 0.000 1.078 24 I CA 2.208 63.513 61.300 0.009 0.000 1.343 24 I CB -0.483 37.523 38.000 0.010 0.000 1.046 24 I HN 0.381 nan 8.210 nan 0.000 0.405 25 D N 0.602 121.004 120.400 0.004 0.000 2.092 25 D HA -0.174 4.467 4.640 0.001 0.000 0.193 25 D C 2.188 178.489 176.300 0.002 0.000 0.994 25 D CA 1.387 55.389 54.000 0.003 0.000 0.828 25 D CB 0.015 40.816 40.800 0.002 0.000 0.963 25 D HN 0.047 nan 8.370 nan 0.000 0.450 26 V N -0.011 119.903 119.914 0.001 0.000 2.332 26 V HA -0.269 3.852 4.120 0.001 0.000 0.248 26 V C 2.492 178.587 176.094 0.001 0.000 1.055 26 V CA 2.182 64.482 62.300 -0.000 0.000 1.038 26 V CB -0.766 31.056 31.823 -0.003 0.000 0.651 26 V HN 0.358 nan 8.190 nan 0.000 0.450 27 T N -0.283 114.272 114.554 0.002 0.000 2.737 27 T HA -0.180 4.171 4.350 0.001 0.000 0.265 27 T C 1.914 176.617 174.700 0.006 0.000 1.038 27 T CA 1.583 63.685 62.100 0.004 0.000 1.144 27 T CB -0.458 68.414 68.868 0.007 0.000 0.866 27 T HN 0.576 nan 8.240 nan 0.000 0.434 28 N N 0.748 119.452 118.700 0.006 0.000 2.120 28 N HA -0.170 4.571 4.740 0.001 0.000 0.188 28 N C 1.750 177.262 175.510 0.005 0.000 1.024 28 N CA 1.251 54.305 53.050 0.006 0.000 0.852 28 N CB -0.013 38.478 38.487 0.006 0.000 1.003 28 N HN 0.119 nan 8.380 nan 0.000 0.424 29 K N 0.586 120.988 120.400 0.003 0.000 2.097 29 K HA -0.016 4.305 4.320 0.001 0.000 0.205 29 K C 2.273 178.874 176.600 0.002 0.000 1.050 29 K CA 1.408 57.696 56.287 0.002 0.000 0.938 29 K CB -0.207 32.294 32.500 0.002 0.000 0.718 29 K HN 0.365 nan 8.250 nan 0.000 0.442 30 S N -0.165 115.536 115.700 0.002 0.000 2.441 30 S HA 0.017 4.488 4.470 0.001 0.000 0.224 30 S C 1.780 176.381 174.600 0.002 0.000 1.043 30 S CA 0.644 58.845 58.200 0.001 0.000 0.948 30 S CB -0.228 62.972 63.200 0.000 0.000 0.810 30 S HN 0.399 nan 8.310 nan 0.000 0.504 31 I N -3.078 117.494 120.570 0.004 0.000 4.154 31 I HA 0.604 4.775 4.170 0.001 0.000 0.334 31 I C 1.298 177.418 176.117 0.006 0.000 1.371 31 I CA 0.182 61.485 61.300 0.005 0.000 1.110 31 I CB 0.327 38.331 38.000 0.005 0.000 1.085 31 I HN 0.409 nan 8.210 nan 0.000 0.398 32 G N 1.638 110.442 108.800 0.006 0.000 2.159 32 G HA2 -0.259 3.702 3.960 0.001 0.000 0.256 32 G HA3 -0.259 3.702 3.960 0.001 0.000 0.256 32 G C 0.236 175.140 174.900 0.007 0.000 0.977 32 G CA 0.309 45.412 45.100 0.006 0.000 0.652 32 G HN 0.456 nan 8.290 nan 0.000 0.531 33 S N 1.020 116.726 115.700 0.009 0.000 2.537 33 S HA 0.290 4.761 4.470 0.001 0.000 0.286 33 S C 0.409 175.015 174.600 0.010 0.000 1.299 33 S CA -0.145 58.061 58.200 0.011 0.000 1.067 33 S CB 1.075 64.285 63.200 0.015 0.000 0.864 33 S HN 0.413 nan 8.310 nan 0.000 0.494 34 D N 3.831 124.237 120.400 0.009 0.000 2.450 34 D HA 0.026 4.666 4.640 0.001 0.000 0.247 34 D C -1.250 175.056 176.300 0.010 0.000 1.162 34 D CA -1.586 52.418 54.000 0.008 0.000 0.879 34 D CB 1.050 41.854 40.800 0.006 0.000 1.163 34 D HN 0.194 nan 8.370 nan 0.000 0.472 35 P HA -0.191 nan 4.420 nan 0.000 0.218 35 P C 0.888 178.194 177.300 0.010 0.000 1.146 35 P CA 1.236 64.342 63.100 0.010 0.000 0.820 35 P CB 0.266 31.970 31.700 0.007 0.000 0.778 36 K N -0.242 120.162 120.400 0.007 0.000 2.283 36 K HA -0.064 4.256 4.320 0.001 0.000 0.202 36 K C 1.916 178.519 176.600 0.005 0.000 1.048 36 K CA 1.155 57.444 56.287 0.004 0.000 0.948 36 K CB -0.385 32.116 32.500 0.002 0.000 0.742 36 K HN 0.352 nan 8.250 nan 0.000 0.458 37 I N -2.154 118.422 120.570 0.010 0.000 3.976 37 I HA 0.216 4.387 4.170 0.001 0.000 0.337 37 I C 0.037 176.169 176.117 0.026 0.000 1.359 37 I CA -0.364 60.944 61.300 0.013 0.000 1.098 37 I CB 0.306 38.314 38.000 0.013 0.000 1.027 37 I HN -0.164 nan 8.210 nan 0.000 0.394 38 I N 3.294 123.881 120.570 0.028 0.000 2.325 38 I HA 0.269 4.440 4.170 0.001 0.000 0.291 38 I C -0.435 175.716 176.117 0.057 0.000 1.019 38 I CA 0.008 61.335 61.300 0.045 0.000 1.302 38 I CB 0.392 38.413 38.000 0.034 0.000 1.401 38 I HN 0.253 nan 8.210 nan 0.000 0.485 39 N N 6.235 124.998 118.700 0.104 0.000 2.314 39 N HA 0.545 5.286 4.740 0.001 0.000 0.294 39 N C -1.169 174.496 175.510 0.257 0.000 1.029 39 N CA -0.460 52.668 53.050 0.129 0.000 0.845 39 N CB 3.123 41.643 38.487 0.055 0.000 1.321 39 N HN 0.162 nan 8.380 nan 0.000 0.481 40 V N 2.475 122.504 119.914 0.192 0.000 2.588 40 V HA 0.452 4.573 4.120 0.001 0.000 0.304 40 V C -0.334 175.873 176.094 0.188 0.000 1.042 40 V CA -0.748 61.651 62.300 0.165 0.000 0.877 40 V CB 2.628 34.489 31.823 0.063 0.000 0.996 40 V HN 0.493 nan 8.190 nan 0.000 0.425 41 L N 5.494 126.833 121.223 0.193 0.000 2.343 41 L HA 0.597 4.938 4.340 0.001 0.000 0.278 41 L C -1.486 175.371 176.870 -0.022 0.000 0.996 41 L CA -0.746 54.176 54.840 0.136 0.000 0.831 41 L CB 1.689 43.933 42.059 0.308 0.000 1.232 41 L HN 0.584 nan 8.230 nan 0.000 0.413 42 L N 6.455 127.662 121.223 -0.027 0.000 2.265 42 L HA 0.510 4.851 4.340 0.001 0.000 0.289 42 L C -0.828 175.995 176.870 -0.077 0.000 1.033 42 L CA -0.201 54.600 54.840 -0.065 0.000 0.814 42 L CB 1.614 43.649 42.059 -0.040 0.000 1.203 42 L HN 0.281 nan 8.230 nan 0.000 0.423 43 V N 4.728 124.574 119.914 -0.114 0.000 2.448 43 V HA 0.502 4.623 4.120 0.001 0.000 0.295 43 V C -0.196 175.760 176.094 -0.230 0.000 1.025 43 V CA -0.793 61.424 62.300 -0.137 0.000 0.859 43 V CB 1.507 33.322 31.823 -0.014 0.000 0.988 43 V HN 0.722 nan 8.190 nan 0.000 0.431 44 E N 4.006 124.013 120.200 -0.320 0.000 2.204 44 E HA 0.586 4.937 4.350 0.001 0.000 0.276 44 E C -1.062 175.236 176.600 -0.504 0.000 0.974 44 E CA -0.722 55.513 56.400 -0.276 0.000 0.815 44 E CB 1.541 31.164 29.700 -0.127 0.000 1.119 44 E HN 0.703 nan 8.360 nan 0.000 0.393 45 H N 0.079 119.159 119.070 0.016 0.000 2.821 45 H HA 0.413 4.970 4.556 0.002 0.000 0.373 45 H C -0.568 174.740 175.328 -0.034 0.000 1.165 45 H CA -1.046 55.000 56.048 -0.002 0.000 1.154 45 H CB 1.759 31.520 29.762 -0.001 0.000 1.765 45 H HN 0.627 nan 8.280 nan 0.000 0.549 46 A N 1.543 124.411 122.820 0.079 0.000 2.498 46 A HA 0.011 4.332 4.320 0.001 0.000 0.239 46 A C 1.366 178.915 177.584 -0.059 0.000 1.068 46 A CA -0.225 51.809 52.037 -0.004 0.000 0.766 46 A CB 0.273 19.274 19.000 0.001 0.000 1.003 46 A HN 0.797 nan 8.150 nan 0.000 0.497 47 E N 1.887 121.962 120.200 -0.208 0.000 2.160 47 E HA -0.233 4.118 4.350 0.001 0.000 0.195 47 E C 2.140 178.571 176.600 -0.282 0.000 0.991 47 E CA 1.405 57.556 56.400 -0.414 0.000 0.810 47 E CB -0.250 28.805 29.700 -1.075 0.000 0.742 47 E HN 0.820 nan 8.360 nan 0.000 0.466 48 A N 1.544 124.283 122.820 -0.134 0.000 2.019 48 A HA -0.164 4.157 4.320 0.001 0.000 0.219 48 A C 1.654 179.243 177.584 0.008 0.000 1.164 48 A CA 1.298 53.355 52.037 0.033 0.000 0.644 48 A CB -0.371 18.671 19.000 0.070 0.000 0.805 48 A HN 0.136 nan 8.150 nan 0.000 0.449 49 N N -1.041 117.647 118.700 -0.020 0.000 2.398 49 N HA 0.221 4.961 4.740 0.001 0.000 0.188 49 N C -0.082 175.378 175.510 -0.083 0.000 1.122 49 N CA 0.430 53.459 53.050 -0.035 0.000 0.866 49 N CB 0.112 38.591 38.487 -0.013 0.000 0.970 49 N HN 0.490 nan 8.380 nan 0.000 0.462 50 M N -0.536 119.022 119.600 -0.071 0.000 2.530 50 M HA 0.378 4.858 4.480 0.001 0.000 0.307 50 M C -0.845 175.431 176.300 -0.040 0.000 1.161 50 M CA -0.802 54.445 55.300 -0.088 0.000 0.903 50 M CB 2.465 35.013 32.600 -0.086 0.000 1.711 50 M HN -0.084 nan 8.290 nan 0.000 0.451 51 S N 2.062 117.737 115.700 -0.042 0.000 2.594 51 S HA 0.787 5.258 4.470 0.001 0.000 0.296 51 S C -1.183 173.406 174.600 -0.019 0.000 1.124 51 S CA -0.739 57.452 58.200 -0.014 0.000 1.011 51 S CB 1.148 64.341 63.200 -0.011 0.000 1.016 51 S HN 0.508 nan 8.310 nan 0.000 0.485 52 I N 2.457 123.025 120.570 -0.003 0.000 2.441 52 I HA 0.525 4.696 4.170 0.001 0.000 0.295 52 I C 0.547 176.666 176.117 0.002 0.000 0.994 52 I CA 0.165 61.463 61.300 -0.003 0.000 1.144 52 I CB 1.574 39.575 38.000 0.002 0.000 1.314 52 I HN 0.933 nan 8.210 nan 0.000 0.445 53 S N 4.577 120.276 115.700 -0.002 0.000 3.682 53 S HA -0.171 4.300 4.470 0.001 0.000 0.354 53 S C 1.339 175.938 174.600 -0.000 0.000 1.034 53 S CA 0.892 59.092 58.200 -0.001 0.000 1.084 53 S CB -1.480 61.722 63.200 0.003 0.000 0.903 53 S HN 1.498 nan 8.310 nan 0.000 0.470 54 G N 0.133 108.931 108.800 -0.003 0.000 2.205 54 G HA2 -0.379 3.582 3.960 0.001 0.000 0.269 54 G HA3 -0.379 3.582 3.960 0.001 0.000 0.269 54 G C 0.069 174.970 174.900 0.001 0.000 0.977 54 G CA 0.900 45.998 45.100 -0.003 0.000 0.652 54 G HN 0.739 nan 8.290 nan 0.000 0.539 55 R N 0.032 120.537 120.500 0.007 0.000 2.389 55 R HA 0.379 4.720 4.340 0.001 0.000 0.295 55 R C 0.416 176.731 176.300 0.025 0.000 1.075 55 R CA -0.536 55.572 56.100 0.015 0.000 1.005 55 R CB 0.560 30.873 30.300 0.021 0.000 0.987 55 R HN 0.129 nan 8.270 nan 0.000 0.452 56 I N 4.114 124.698 120.570 0.023 0.000 2.371 56 I HA 0.019 4.190 4.170 0.001 0.000 0.290 56 I C 1.328 177.481 176.117 0.059 0.000 1.028 56 I CA -0.116 61.207 61.300 0.038 0.000 1.345 56 I CB 0.500 38.511 38.000 0.018 0.000 1.407 56 I HN 0.647 nan 8.210 nan 0.000 0.501 57 H N 0.000 119.067 119.070 -0.005 0.000 2.539 57 H HA 0.000 4.557 4.556 0.001 0.000 0.296 57 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 57 H CB 0.000 29.763 29.762 0.002 0.000 1.292 57 H HN 0.000 nan 8.280 nan 0.000 0.496