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 3ag3_1_J DATA FIRST_RESID 1 DATA SEQUENCE FENRVAEKQK LFQEDNGLPV HLKGGATDNI LYRVTMTLCL GGTLYSLYCL DATA SEQUENCE GWASFPHK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.804 175.800 0.007 0.000 0.967 1 F CA 0.000 58.004 58.000 0.007 0.000 1.383 1 F CB 0.000 39.004 39.000 0.007 0.000 1.145 2 E N 0.467 120.796 120.200 0.213 0.000 2.299 2 E HA 0.264 4.614 4.350 -0.000 0.000 0.265 2 E C -1.374 175.290 176.600 0.106 0.000 0.911 2 E CA -1.217 55.253 56.400 0.117 0.000 0.789 2 E CB 2.222 31.967 29.700 0.074 0.000 1.246 2 E HN 0.392 nan 8.360 nan 0.000 0.427 3 N N 1.914 120.657 118.700 0.071 0.000 2.415 3 N HA 0.038 4.778 4.740 -0.000 0.000 0.246 3 N C -0.298 175.242 175.510 0.049 0.000 1.078 3 N CA 0.142 53.224 53.050 0.054 0.000 0.942 3 N CB 0.319 38.831 38.487 0.041 0.000 1.140 3 N HN 0.328 nan 8.380 nan 0.000 0.501 4 R N 3.106 123.637 120.500 0.051 0.000 2.633 4 R HA 0.151 4.491 4.340 -0.000 0.000 0.348 4 R C 0.970 177.300 176.300 0.049 0.000 1.100 4 R CA -0.168 55.961 56.100 0.048 0.000 1.068 4 R CB 0.140 30.473 30.300 0.055 0.000 1.351 4 R HN 0.344 nan 8.270 nan 0.000 0.575 5 V N 0.792 120.731 119.914 0.042 0.000 2.490 5 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 5 V C 2.484 178.610 176.094 0.053 0.000 1.061 5 V CA 2.199 64.526 62.300 0.046 0.000 1.064 5 V CB -0.405 31.436 31.823 0.030 0.000 0.670 5 V HN 0.364 nan 8.190 nan 0.000 0.461 6 A N -0.262 122.583 122.820 0.042 0.000 1.933 6 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 6 A C 2.150 179.759 177.584 0.042 0.000 1.175 6 A CA 1.850 53.910 52.037 0.039 0.000 0.628 6 A CB -0.426 18.591 19.000 0.028 0.000 0.814 6 A HN 0.623 nan 8.150 nan 0.000 0.444 7 E N -0.242 119.982 120.200 0.041 0.000 2.077 7 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 7 E C 1.886 178.515 176.600 0.047 0.000 0.989 7 E CA 1.214 57.634 56.400 0.033 0.000 0.800 7 E CB -0.054 29.664 29.700 0.029 0.000 0.746 7 E HN 0.315 nan 8.360 nan 0.000 0.452 8 K N 0.789 121.247 120.400 0.096 0.000 2.097 8 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 8 K C 2.083 178.831 176.600 0.247 0.000 1.050 8 K CA 1.049 57.455 56.287 0.198 0.000 0.938 8 K CB -0.197 32.448 32.500 0.241 0.000 0.718 8 K HN 0.256 nan 8.250 nan 0.000 0.442 9 Q N 0.617 120.508 119.800 0.151 0.000 2.050 9 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 9 Q C 2.202 178.261 176.000 0.098 0.000 0.980 9 Q CA 1.393 57.275 55.803 0.133 0.000 0.840 9 Q CB -0.142 28.642 28.738 0.076 0.000 0.898 9 Q HN 0.234 nan 8.270 nan 0.000 0.424 10 K N 0.682 121.112 120.400 0.050 0.000 2.032 10 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 10 K C 2.099 178.680 176.600 -0.032 0.000 1.048 10 K CA 1.088 57.382 56.287 0.011 0.000 0.927 10 K CB -0.170 32.329 32.500 -0.003 0.000 0.712 10 K HN 0.083 nan 8.250 nan 0.000 0.441 11 L N 0.635 121.807 121.223 -0.086 0.000 1.971 11 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 11 L C 1.876 178.539 176.870 -0.344 0.000 1.072 11 L CA 1.861 56.538 54.840 -0.271 0.000 0.758 11 L CB -0.613 41.184 42.059 -0.438 0.000 0.889 11 L HN 0.178 nan 8.230 nan 0.000 0.433 12 F N -1.012 118.934 119.950 -0.007 0.000 2.748 12 F HA -0.006 4.521 4.527 -0.000 0.000 0.299 12 F C 2.146 177.941 175.800 -0.009 0.000 1.154 12 F CA 0.462 58.457 58.000 -0.009 0.000 1.446 12 F CB -0.150 38.847 39.000 -0.006 0.000 1.112 12 F HN 0.261 nan 8.300 nan 0.000 0.584 13 Q N -0.054 119.805 119.800 0.099 0.000 2.282 13 Q HA 0.017 4.357 4.340 -0.000 0.000 0.206 13 Q C 0.395 176.404 176.000 0.014 0.000 0.878 13 Q CA -0.164 55.675 55.803 0.060 0.000 0.944 13 Q CB 0.279 29.048 28.738 0.053 0.000 1.100 13 Q HN 0.338 nan 8.270 nan 0.000 0.509 14 E N 2.062 122.250 120.200 -0.021 0.000 2.529 14 E HA -0.135 4.215 4.350 -0.000 0.000 0.259 14 E C -0.516 176.071 176.600 -0.022 0.000 0.966 14 E CA 0.052 56.431 56.400 -0.036 0.000 0.937 14 E CB 0.444 30.101 29.700 -0.073 0.000 0.923 14 E HN -0.010 nan 8.360 nan 0.000 0.468 15 D N 3.746 124.135 120.400 -0.017 0.000 2.688 15 D HA -0.004 4.636 4.640 -0.000 0.000 0.228 15 D C 0.023 176.312 176.300 -0.018 0.000 1.116 15 D CA -0.165 53.828 54.000 -0.012 0.000 1.023 15 D CB -0.508 40.287 40.800 -0.008 0.000 1.100 15 D HN 0.406 nan 8.370 nan 0.000 0.487 16 N N 0.602 119.287 118.700 -0.024 0.000 2.187 16 N HA 0.144 4.884 4.740 -0.000 0.000 0.212 16 N C 1.449 176.942 175.510 -0.028 0.000 1.152 16 N CA 0.120 53.152 53.050 -0.030 0.000 0.872 16 N CB 0.321 38.782 38.487 -0.044 0.000 1.025 16 N HN 0.182 nan 8.380 nan 0.000 0.514 17 G N 0.259 109.047 108.800 -0.020 0.000 2.196 17 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.268 17 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.268 17 G C -0.210 174.673 174.900 -0.028 0.000 0.975 17 G CA 0.555 45.645 45.100 -0.018 0.000 0.648 17 G HN 0.384 nan 8.290 nan 0.000 0.538 18 L N 2.295 123.495 121.223 -0.039 0.000 2.397 18 L HA 0.346 4.686 4.340 -0.000 0.000 0.271 18 L C -0.849 175.990 176.870 -0.052 0.000 1.148 18 L CA -1.750 53.051 54.840 -0.065 0.000 0.825 18 L CB 0.565 42.577 42.059 -0.079 0.000 1.117 18 L HN 0.048 nan 8.230 nan 0.000 0.456 19 P HA -0.031 nan 4.420 nan 0.000 0.272 19 P C 0.715 177.990 177.300 -0.042 0.000 1.230 19 P CA -0.269 62.807 63.100 -0.040 0.000 0.788 19 P CB 1.426 33.119 31.700 -0.012 0.000 0.949 20 V N 2.064 122.018 119.914 0.068 0.000 2.568 20 V HA -0.235 3.885 4.120 -0.000 0.000 0.253 20 V C 2.310 178.467 176.094 0.105 0.000 1.072 20 V CA 2.227 64.588 62.300 0.102 0.000 1.084 20 V CB -1.584 30.286 31.823 0.078 0.000 0.676 20 V HN 0.695 nan 8.190 nan 0.000 0.469 21 H N -1.159 117.928 119.070 0.028 0.000 2.555 21 H HA 0.075 4.631 4.556 -0.000 0.000 0.269 21 H C 1.433 176.784 175.328 0.037 0.000 0.988 21 H CA 0.914 56.979 56.048 0.027 0.000 1.178 21 H CB -0.104 29.659 29.762 0.002 0.000 1.373 21 H HN 0.501 nan 8.280 nan 0.000 0.588 22 L N 0.030 121.059 121.223 -0.322 0.000 2.966 22 L HA 0.201 4.541 4.340 -0.000 0.000 0.262 22 L C 1.954 178.775 176.870 -0.081 0.000 1.165 22 L CA -0.049 54.657 54.840 -0.224 0.000 0.978 22 L CB 0.470 42.292 42.059 -0.395 0.000 1.337 22 L HN 0.009 nan 8.230 nan 0.000 0.563 23 K N 0.793 121.204 120.400 0.019 0.000 2.432 23 K HA 0.034 4.354 4.320 -0.000 0.000 0.196 23 K C 1.806 178.349 176.600 -0.096 0.000 1.038 23 K CA 0.717 57.008 56.287 0.007 0.000 0.986 23 K CB 0.178 32.758 32.500 0.133 0.000 0.782 23 K HN 0.292 nan 8.250 nan 0.000 0.485 24 G N 0.011 108.860 108.800 0.082 0.000 2.744 24 G HA2 0.242 4.202 3.960 -0.000 0.000 0.211 24 G HA3 0.242 4.202 3.960 -0.000 0.000 0.211 24 G C 0.466 175.330 174.900 -0.059 0.000 1.143 24 G CA 0.377 45.461 45.100 -0.027 0.000 0.788 24 G HN 0.543 nan 8.290 nan 0.000 0.534 25 G N -1.605 107.168 108.800 -0.045 0.000 2.362 25 G HA2 0.334 4.294 3.960 -0.000 0.000 0.517 25 G HA3 0.334 4.294 3.960 -0.000 0.000 0.517 25 G C 0.883 175.776 174.900 -0.011 0.000 1.256 25 G CA 0.227 45.302 45.100 -0.042 0.000 1.027 25 G HN 0.954 nan 8.290 nan 0.000 0.491 26 A N -1.250 121.566 122.820 -0.007 0.000 1.972 26 A HA 0.145 4.465 4.320 -0.000 0.000 0.219 26 A C 2.514 180.114 177.584 0.027 0.000 1.169 26 A CA 3.119 55.160 52.037 0.008 0.000 0.635 26 A CB -1.015 17.988 19.000 0.004 0.000 0.810 26 A HN 1.509 nan 8.150 nan 0.000 0.446 27 T N 0.207 114.779 114.554 0.030 0.000 2.849 27 T HA -0.127 4.223 4.350 -0.000 0.000 0.270 27 T C 1.367 176.106 174.700 0.065 0.000 1.066 27 T CA 1.648 63.773 62.100 0.043 0.000 1.130 27 T CB -0.388 68.506 68.868 0.042 0.000 0.864 27 T HN 0.483 nan 8.240 nan 0.000 0.481 28 D N 0.972 121.413 120.400 0.069 0.000 2.123 28 D HA -0.013 4.627 4.640 -0.000 0.000 0.200 28 D C 2.220 178.598 176.300 0.130 0.000 0.976 28 D CA 0.745 54.804 54.000 0.097 0.000 0.831 28 D CB -0.360 40.482 40.800 0.071 0.000 0.974 28 D HN 0.414 nan 8.370 nan 0.000 0.469 29 N N 0.384 119.142 118.700 0.097 0.000 2.142 29 N HA -0.082 4.658 4.740 -0.000 0.000 0.186 29 N C 2.067 177.681 175.510 0.174 0.000 1.023 29 N CA 0.630 53.766 53.050 0.144 0.000 0.852 29 N CB 0.097 38.631 38.487 0.080 0.000 0.998 29 N HN 0.225 nan 8.380 nan 0.000 0.424 30 I N 0.919 121.552 120.570 0.106 0.000 2.252 30 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 30 I C 2.342 178.502 176.117 0.073 0.000 1.102 30 I CA 0.646 61.992 61.300 0.077 0.000 1.385 30 I CB -0.118 37.912 38.000 0.049 0.000 1.064 30 I HN 0.049 nan 8.210 nan 0.000 0.414 31 L N 0.184 121.461 121.223 0.090 0.000 2.046 31 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 31 L C 2.507 179.430 176.870 0.087 0.000 1.077 31 L CA 1.875 56.761 54.840 0.077 0.000 0.747 31 L CB -0.901 41.210 42.059 0.086 0.000 0.896 31 L HN 0.297 nan 8.230 nan 0.000 0.432 32 Y N 0.199 120.533 120.300 0.057 0.000 2.165 32 Y HA -0.273 4.277 4.550 -0.000 0.000 0.286 32 Y C 2.601 178.530 175.900 0.048 0.000 1.155 32 Y CA 1.894 60.037 58.100 0.071 0.000 1.164 32 Y CB -0.230 38.304 38.460 0.124 0.000 0.978 32 Y HN 0.106 nan 8.280 nan 0.000 0.513 33 R N -0.439 119.958 120.500 -0.171 0.000 2.075 33 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 33 R C 2.241 178.429 176.300 -0.187 0.000 1.126 33 R CA 1.472 57.430 56.100 -0.236 0.000 0.963 33 R CB -0.615 29.677 30.300 -0.015 0.000 0.858 33 R HN 0.275 nan 8.270 nan 0.000 0.435 34 V N 0.621 120.475 119.914 -0.100 0.000 2.255 34 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 34 V C 2.126 178.157 176.094 -0.106 0.000 1.051 34 V CA 2.366 64.619 62.300 -0.079 0.000 1.018 34 V CB -0.666 31.135 31.823 -0.037 0.000 0.641 34 V HN 0.414 nan 8.190 nan 0.000 0.445 35 T N -0.323 114.158 114.554 -0.120 0.000 2.674 35 T HA -0.266 4.084 4.350 -0.000 0.000 0.265 35 T C 1.874 176.481 174.700 -0.155 0.000 1.039 35 T CA 2.238 64.274 62.100 -0.106 0.000 1.150 35 T CB -0.344 68.477 68.868 -0.078 0.000 0.864 35 T HN 0.329 nan 8.240 nan 0.000 0.427 36 M N 1.254 120.676 119.600 -0.298 0.000 2.229 36 M HA -0.046 4.434 4.480 -0.000 0.000 0.264 36 M C 2.160 178.362 176.300 -0.163 0.000 1.063 36 M CA 1.451 56.586 55.300 -0.275 0.000 1.114 36 M CB -0.920 31.368 32.600 -0.520 0.000 1.387 36 M HN 0.118 nan 8.290 nan 0.000 0.420 37 T N 0.678 115.139 114.554 -0.155 0.000 2.708 37 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 37 T C 1.802 176.466 174.700 -0.061 0.000 1.037 37 T CA 1.737 63.784 62.100 -0.089 0.000 1.146 37 T CB -0.430 68.391 68.868 -0.078 0.000 0.865 37 T HN 0.377 nan 8.240 nan 0.000 0.435 38 L N 0.296 121.482 121.223 -0.062 0.000 2.046 38 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 38 L C 2.947 179.804 176.870 -0.022 0.000 1.077 38 L CA 0.989 55.806 54.840 -0.040 0.000 0.747 38 L CB -0.637 41.400 42.059 -0.038 0.000 0.896 38 L HN 0.392 nan 8.230 nan 0.000 0.432 39 C N -0.198 119.083 119.300 -0.032 0.000 2.432 39 C HA -0.149 4.311 4.460 -0.000 0.000 0.277 39 C C 2.726 177.716 174.990 0.000 0.000 1.249 39 C CA 0.605 59.615 59.018 -0.013 0.000 1.725 39 C CB -0.762 26.963 27.740 -0.024 0.000 2.028 39 C HN 0.418 nan 8.230 nan 0.000 0.477 40 L N 0.560 121.776 121.223 -0.013 0.000 2.095 40 L HA 0.054 4.394 4.340 -0.000 0.000 0.204 40 L C 2.843 179.726 176.870 0.022 0.000 1.080 40 L CA 1.630 56.473 54.840 0.005 0.000 0.759 40 L CB -1.171 40.887 42.059 -0.002 0.000 0.914 40 L HN 0.469 nan 8.230 nan 0.000 0.439 41 G N -0.080 108.727 108.800 0.011 0.000 2.418 41 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 41 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 41 G C 1.621 176.560 174.900 0.065 0.000 1.158 41 G CA 0.720 45.833 45.100 0.022 0.000 0.771 41 G HN 0.468 nan 8.290 nan 0.000 0.545 42 G N 0.144 108.981 108.800 0.062 0.000 2.422 42 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.218 42 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.218 42 G C 1.820 176.801 174.900 0.135 0.000 1.146 42 G CA 1.725 46.897 45.100 0.119 0.000 0.769 42 G HN 0.390 nan 8.290 nan 0.000 0.547 43 T N 1.102 115.707 114.554 0.085 0.000 2.812 43 T HA 0.038 4.388 4.350 -0.000 0.000 0.264 43 T C 2.415 177.169 174.700 0.090 0.000 1.042 43 T CA 0.630 62.772 62.100 0.070 0.000 1.140 43 T CB -0.132 68.764 68.868 0.046 0.000 0.870 43 T HN 0.140 nan 8.240 nan 0.000 0.445 44 L N -0.295 120.991 121.223 0.105 0.000 2.056 44 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 44 L C 2.403 179.392 176.870 0.199 0.000 1.078 44 L CA 1.360 56.276 54.840 0.126 0.000 0.749 44 L CB -0.506 41.616 42.059 0.105 0.000 0.901 44 L HN 0.251 nan 8.230 nan 0.000 0.433 45 Y N 0.853 121.191 120.300 0.064 0.000 2.224 45 Y HA -0.281 4.269 4.550 -0.000 0.000 0.289 45 Y C 2.919 178.905 175.900 0.143 0.000 1.146 45 Y CA 1.306 59.460 58.100 0.091 0.000 1.182 45 Y CB -0.416 38.064 38.460 0.032 0.000 0.983 45 Y HN 0.273 nan 8.280 nan 0.000 0.524 46 S N -0.530 115.178 115.700 0.013 0.000 2.423 46 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 46 S C 1.989 176.565 174.600 -0.040 0.000 1.014 46 S CA 1.275 59.420 58.200 -0.091 0.000 0.965 46 S CB -0.891 62.301 63.200 -0.013 0.000 0.785 46 S HN 0.505 nan 8.310 nan 0.000 0.495 47 L N -0.457 120.788 121.223 0.037 0.000 2.072 47 L HA 0.017 4.357 4.340 -0.000 0.000 0.205 47 L C 2.596 179.512 176.870 0.076 0.000 1.079 47 L CA 1.652 56.524 54.840 0.055 0.000 0.752 47 L CB -0.756 41.352 42.059 0.080 0.000 0.906 47 L HN 0.341 nan 8.230 nan 0.000 0.436 48 Y N 0.251 120.556 120.300 0.009 0.000 2.128 48 Y HA -0.351 4.199 4.550 -0.000 0.000 0.284 48 Y C 2.661 178.580 175.900 0.031 0.000 1.154 48 Y CA 1.732 59.857 58.100 0.042 0.000 1.149 48 Y CB -0.569 37.937 38.460 0.076 0.000 0.976 48 Y HN 0.147 nan 8.280 nan 0.000 0.505 49 C N 0.260 119.479 119.300 -0.135 0.000 2.422 49 C HA -0.160 4.300 4.460 -0.000 0.000 0.279 49 C C 2.856 177.826 174.990 -0.032 0.000 1.305 49 C CA 1.099 60.020 59.018 -0.161 0.000 1.757 49 C CB -1.529 26.055 27.740 -0.260 0.000 1.962 49 C HN 0.715 nan 8.230 nan 0.000 0.499 50 L N 0.950 122.149 121.223 -0.040 0.000 2.056 50 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 50 L C 2.568 179.431 176.870 -0.011 0.000 1.078 50 L CA 1.914 56.744 54.840 -0.016 0.000 0.749 50 L CB -1.007 41.040 42.059 -0.020 0.000 0.901 50 L HN 0.448 nan 8.230 nan 0.000 0.433 51 G N -0.598 108.192 108.800 -0.018 0.000 2.446 51 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.217 51 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.217 51 G C 1.227 176.191 174.900 0.107 0.000 1.168 51 G CA 0.819 45.946 45.100 0.045 0.000 0.771 51 G HN 0.612 nan 8.290 nan 0.000 0.551 52 W N 1.600 122.786 121.300 -0.190 0.000 2.354 52 W HA 0.112 4.772 4.660 -0.000 0.000 0.315 52 W C 2.726 179.330 176.519 0.141 0.000 1.206 52 W CA 2.207 59.497 57.345 -0.091 0.000 1.290 52 W CB -0.162 29.102 29.460 -0.327 0.000 1.152 52 W HN 0.215 nan 8.180 nan 0.000 0.489 53 A N -0.644 122.294 122.820 0.197 0.000 2.168 53 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 53 A C 1.858 179.360 177.584 -0.137 0.000 1.152 53 A CA 1.600 53.670 52.037 0.056 0.000 0.716 53 A CB -0.850 18.246 19.000 0.159 0.000 0.794 53 A HN 0.217 nan 8.150 nan 0.000 0.465 54 S N -0.955 114.611 115.700 -0.223 0.000 2.515 54 S HA 0.192 4.662 4.470 -0.000 0.000 0.231 54 S C -0.167 173.876 174.600 -0.928 0.000 0.987 54 S CA 0.416 58.287 58.200 -0.549 0.000 0.936 54 S CB -0.255 62.538 63.200 -0.677 0.000 0.766 54 S HN 0.464 nan 8.310 nan 0.000 0.528 55 F N 1.472 121.244 119.950 -0.297 0.000 2.546 55 F HA 0.455 4.982 4.527 -0.000 0.000 0.320 55 F C -2.449 172.956 175.800 -0.658 0.000 1.076 55 F CA -2.911 54.832 58.000 -0.427 0.000 0.928 55 F CB 0.818 39.547 39.000 -0.452 0.000 1.189 55 F HN -0.207 nan 8.300 nan 0.000 0.465 56 P HA 0.105 nan 4.420 nan 0.000 0.268 56 P C -0.543 176.388 177.300 -0.614 0.000 1.204 56 P CA 0.109 63.000 63.100 -0.348 0.000 0.768 56 P CB 0.573 32.163 31.700 -0.183 0.000 0.842 57 H N 0.764 119.738 119.070 -0.160 0.000 2.542 57 H HA 0.171 4.727 4.556 -0.000 0.000 0.283 57 H C 0.383 175.692 175.328 -0.033 0.000 1.059 57 H CA -0.357 55.621 56.048 -0.118 0.000 1.162 57 H CB 0.203 29.865 29.762 -0.166 0.000 1.539 57 H HN 0.267 nan 8.280 nan 0.000 0.543 58 K N 0.000 120.395 120.400 -0.008 0.000 2.780 58 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 58 K CA 0.000 56.288 56.287 0.002 0.000 0.838 58 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543