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 2ecs_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEQRITLKDY AMRFGQTKTA KDLGVYPSSI NQAIHAGRKI FLTINADGSV DATA SEQUENCE YAEEVKPFPS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 E N 2.006 122.222 120.200 0.026 0.000 2.212 2 E HA 0.549 4.905 4.350 0.010 0.000 0.270 2 E C -1.345 175.284 176.600 0.049 0.000 0.956 2 E CA -0.395 56.026 56.400 0.036 0.000 0.825 2 E CB 1.522 31.237 29.700 0.025 0.000 1.167 2 E HN 0.729 nan 8.360 nan 0.000 0.400 3 Q N 1.761 121.603 119.800 0.070 0.000 2.241 3 Q HA 0.502 4.848 4.340 0.010 0.000 0.262 3 Q C -0.626 175.434 176.000 0.099 0.000 1.014 3 Q CA -0.820 55.034 55.803 0.085 0.000 0.885 3 Q CB 2.311 31.114 28.738 0.109 0.000 1.311 3 Q HN 0.312 nan 8.270 nan 0.000 0.461 4 R N 1.824 122.388 120.500 0.107 0.000 2.510 4 R HA 0.526 4.872 4.340 0.010 0.000 0.287 4 R C -1.493 174.910 176.300 0.171 0.000 1.084 4 R CA -0.191 55.988 56.100 0.132 0.000 0.934 4 R CB 0.919 31.273 30.300 0.089 0.000 1.201 4 R HN 0.776 nan 8.270 nan 0.000 0.431 5 I N -0.457 120.245 120.570 0.221 0.000 3.095 5 I HA 0.565 4.741 4.170 0.010 0.000 0.310 5 I C 0.036 176.295 176.117 0.237 0.000 1.196 5 I CA -0.989 60.450 61.300 0.231 0.000 0.985 5 I CB 2.341 40.466 38.000 0.208 0.000 1.250 5 I HN 0.596 nan 8.210 nan 0.000 0.446 6 T N 0.505 115.156 114.554 0.162 0.000 2.860 6 T HA 0.154 4.510 4.350 0.010 0.000 0.299 6 T C 0.931 175.635 174.700 0.006 0.000 1.045 6 T CA -0.412 61.672 62.100 -0.026 0.000 1.071 6 T CB 1.292 70.109 68.868 -0.085 0.000 0.985 6 T HN 0.721 nan 8.240 nan 0.000 0.537 7 L N 1.208 122.377 121.223 -0.091 0.000 2.013 7 L HA -0.046 4.300 4.340 0.010 0.000 0.212 7 L C 2.682 179.586 176.870 0.057 0.000 1.073 7 L CA 2.130 56.958 54.840 -0.021 0.000 0.753 7 L CB -0.950 41.059 42.059 -0.082 0.000 0.890 7 L HN 0.943 nan 8.230 nan 0.000 0.432 8 K N -0.942 119.465 120.400 0.011 0.000 2.063 8 K HA -0.212 4.114 4.320 0.010 0.000 0.208 8 K C 1.748 178.389 176.600 0.067 0.000 1.048 8 K CA 1.851 58.159 56.287 0.035 0.000 0.928 8 K CB -0.205 32.297 32.500 0.004 0.000 0.713 8 K HN 0.407 nan 8.250 nan 0.000 0.442 9 D N -0.420 120.026 120.400 0.077 0.000 2.144 9 D HA -0.164 4.482 4.640 0.010 0.000 0.200 9 D C 1.658 178.034 176.300 0.126 0.000 0.978 9 D CA 0.903 54.952 54.000 0.082 0.000 0.833 9 D CB -0.232 40.618 40.800 0.084 0.000 0.961 9 D HN 0.289 nan 8.370 nan 0.000 0.470 10 Y N 1.534 121.890 120.300 0.093 0.000 2.145 10 Y HA -0.164 4.393 4.550 0.012 0.000 0.286 10 Y C 2.319 178.344 175.900 0.207 0.000 1.145 10 Y CA 1.761 59.982 58.100 0.201 0.000 1.148 10 Y CB -0.198 38.366 38.460 0.173 0.000 0.981 10 Y HN -0.052 nan 8.280 nan 0.000 0.507 11 A N -0.223 122.773 122.820 0.294 0.000 1.969 11 A HA -0.227 4.099 4.320 0.010 0.000 0.218 11 A C 2.252 179.874 177.584 0.063 0.000 1.169 11 A CA 1.720 53.871 52.037 0.190 0.000 0.635 11 A CB -0.864 18.223 19.000 0.146 0.000 0.810 11 A HN 0.629 nan 8.150 nan 0.000 0.445 12 M N -0.549 119.064 119.600 0.023 0.000 2.144 12 M HA -0.186 4.300 4.480 0.010 0.000 0.260 12 M C 2.119 178.347 176.300 -0.120 0.000 1.067 12 M CA 2.207 57.485 55.300 -0.036 0.000 1.095 12 M CB -0.158 32.422 32.600 -0.034 0.000 1.365 12 M HN 0.466 nan 8.290 nan 0.000 0.406 13 R N -1.454 118.906 120.500 -0.234 0.000 2.075 13 R HA -0.007 4.340 4.340 0.010 0.000 0.220 13 R C 1.243 177.198 176.300 -0.575 0.000 1.118 13 R CA 1.345 57.140 56.100 -0.509 0.000 0.986 13 R CB -0.070 29.696 30.300 -0.889 0.000 0.884 13 R HN 0.391 nan 8.270 nan 0.000 0.439 14 F N 0.107 119.939 119.950 -0.196 0.000 2.731 14 F HA 0.401 4.934 4.527 0.010 0.000 0.298 14 F C 0.992 176.760 175.800 -0.054 0.000 1.106 14 F CA 0.620 58.520 58.000 -0.168 0.000 1.329 14 F CB 0.657 39.463 39.000 -0.323 0.000 1.100 14 F HN 0.290 nan 8.300 nan 0.000 0.592 15 G N 0.606 109.470 108.800 0.106 0.000 2.787 15 G HA2 -0.239 3.727 3.960 0.010 0.000 0.685 15 G HA3 -0.239 3.727 3.960 0.010 0.000 0.685 15 G C 0.376 175.355 174.900 0.131 0.000 1.437 15 G CA -0.261 44.895 45.100 0.094 0.000 0.872 15 G HN 0.230 nan 8.290 nan 0.000 0.566 16 Q N -0.530 119.327 119.800 0.096 0.000 2.167 16 Q HA -0.084 4.262 4.340 0.010 0.000 0.202 16 Q C 2.909 178.964 176.000 0.092 0.000 0.970 16 Q CA 1.963 57.823 55.803 0.095 0.000 0.855 16 Q CB -0.156 28.623 28.738 0.068 0.000 0.911 16 Q HN 0.726 nan 8.270 nan 0.000 0.438 17 T N 1.170 115.773 114.554 0.081 0.000 2.737 17 T HA -0.163 4.193 4.350 0.010 0.000 0.265 17 T C 1.759 176.504 174.700 0.076 0.000 1.038 17 T CA 1.472 63.615 62.100 0.071 0.000 1.144 17 T CB -0.096 68.807 68.868 0.058 0.000 0.866 17 T HN 0.238 nan 8.240 nan 0.000 0.434 18 K N 0.507 120.967 120.400 0.100 0.000 2.097 18 K HA -0.092 4.234 4.320 0.010 0.000 0.205 18 K C 2.292 178.971 176.600 0.131 0.000 1.050 18 K CA 1.385 57.733 56.287 0.102 0.000 0.938 18 K CB -0.237 32.337 32.500 0.124 0.000 0.718 18 K HN 0.191 nan 8.250 nan 0.000 0.442 19 T N 0.804 115.480 114.554 0.204 0.000 2.684 19 T HA -0.149 4.207 4.350 0.010 0.000 0.267 19 T C 1.893 176.621 174.700 0.046 0.000 1.036 19 T CA 1.417 63.643 62.100 0.211 0.000 1.148 19 T CB -0.382 68.646 68.868 0.267 0.000 0.863 19 T HN 0.427 nan 8.240 nan 0.000 0.436 20 A N 1.731 124.579 122.820 0.047 0.000 1.902 20 A HA -0.141 4.185 4.320 0.010 0.000 0.217 20 A C 2.232 179.802 177.584 -0.024 0.000 1.181 20 A CA 2.054 54.095 52.037 0.007 0.000 0.623 20 A CB -0.595 18.427 19.000 0.037 0.000 0.818 20 A HN 0.521 nan 8.150 nan 0.000 0.443 21 K N -0.487 119.910 120.400 -0.004 0.000 2.032 21 K HA -0.225 4.101 4.320 0.010 0.000 0.209 21 K C 1.131 177.704 176.600 -0.044 0.000 1.048 21 K CA 1.881 58.156 56.287 -0.020 0.000 0.927 21 K CB -0.299 32.201 32.500 -0.000 0.000 0.712 21 K HN 0.337 nan 8.250 nan 0.000 0.441 22 D N 0.564 120.936 120.400 -0.047 0.000 2.264 22 D HA -0.085 4.561 4.640 0.010 0.000 0.208 22 D C 1.620 177.843 176.300 -0.128 0.000 0.966 22 D CA 0.856 54.804 54.000 -0.087 0.000 0.864 22 D CB 0.157 40.896 40.800 -0.102 0.000 0.933 22 D HN 0.296 nan 8.370 nan 0.000 0.499 23 L N -0.952 120.190 121.223 -0.134 0.000 2.616 23 L HA 0.240 4.586 4.340 0.010 0.000 0.229 23 L C 1.087 177.877 176.870 -0.133 0.000 1.110 23 L CA 0.128 54.875 54.840 -0.154 0.000 0.884 23 L CB 0.270 42.228 42.059 -0.170 0.000 1.115 23 L HN 0.034 nan 8.230 nan 0.000 0.481 24 G N 1.676 110.406 108.800 -0.117 0.000 2.246 24 G HA2 -0.219 3.747 3.960 0.010 0.000 0.273 24 G HA3 -0.219 3.747 3.960 0.010 0.000 0.273 24 G C 0.002 174.790 174.900 -0.186 0.000 1.055 24 G CA 0.412 45.432 45.100 -0.132 0.000 0.851 24 G HN 0.285 nan 8.290 nan 0.000 0.500 25 V N -4.014 115.791 119.914 -0.181 0.000 3.155 25 V HA 0.873 4.999 4.120 0.010 0.000 0.313 25 V C 0.285 176.257 176.094 -0.202 0.000 1.162 25 V CA -2.530 59.633 62.300 -0.229 0.000 1.048 25 V CB 1.214 32.966 31.823 -0.118 0.000 1.092 25 V HN 0.290 nan 8.190 nan 0.000 0.447 26 Y N 0.755 121.047 120.300 -0.014 0.000 2.336 26 Y HA 0.350 4.904 4.550 0.008 0.000 0.331 26 Y C -1.471 174.427 175.900 -0.003 0.000 1.211 26 Y CA -1.286 56.810 58.100 -0.007 0.000 1.346 26 Y CB 0.824 39.280 38.460 -0.006 0.000 1.271 26 Y HN 0.443 nan 8.280 nan 0.000 0.538 27 P HA -0.255 nan 4.420 nan 0.000 0.216 27 P C 1.553 178.904 177.300 0.085 0.000 1.153 27 P CA 2.453 65.615 63.100 0.103 0.000 0.858 27 P CB 0.035 31.784 31.700 0.082 0.000 0.789 28 S N -1.441 114.311 115.700 0.086 0.000 2.400 28 S HA -0.165 4.311 4.470 0.010 0.000 0.232 28 S C 1.983 176.620 174.600 0.062 0.000 1.025 28 S CA 1.832 60.062 58.200 0.050 0.000 0.993 28 S CB -1.515 61.692 63.200 0.013 0.000 0.808 28 S HN 0.080 nan 8.310 nan 0.000 0.478 29 S N 1.847 117.605 115.700 0.097 0.000 2.383 29 S HA 0.097 4.573 4.470 0.010 0.000 0.227 29 S C 1.799 176.426 174.600 0.045 0.000 1.026 29 S CA 1.044 59.288 58.200 0.073 0.000 0.981 29 S CB -0.379 62.870 63.200 0.081 0.000 0.818 29 S HN 0.430 nan 8.310 nan 0.000 0.472 30 I N 2.739 123.335 120.570 0.045 0.000 2.202 30 I HA -0.159 4.017 4.170 0.010 0.000 0.242 30 I C 2.321 178.463 176.117 0.043 0.000 1.091 30 I CA 1.125 62.447 61.300 0.036 0.000 1.368 30 I CB -1.670 36.358 38.000 0.046 0.000 1.058 30 I HN 0.434 nan 8.210 nan 0.000 0.410 31 N N 0.388 119.116 118.700 0.047 0.000 2.069 31 N HA -0.266 4.480 4.740 0.010 0.000 0.191 31 N C 2.011 177.561 175.510 0.067 0.000 1.031 31 N CA 1.161 54.239 53.050 0.047 0.000 0.852 31 N CB 0.054 38.557 38.487 0.027 0.000 1.018 31 N HN 0.324 nan 8.380 nan 0.000 0.423 32 Q N 0.927 120.762 119.800 0.059 0.000 2.084 32 Q HA -0.115 4.231 4.340 0.010 0.000 0.202 32 Q C 1.906 177.965 176.000 0.097 0.000 0.978 32 Q CA 1.661 57.516 55.803 0.087 0.000 0.844 32 Q CB -0.351 28.423 28.738 0.060 0.000 0.898 32 Q HN 0.495 nan 8.270 nan 0.000 0.426 33 A N 0.760 123.611 122.820 0.051 0.000 1.902 33 A HA -0.133 4.193 4.320 0.010 0.000 0.217 33 A C 2.201 179.792 177.584 0.011 0.000 1.181 33 A CA 1.305 53.353 52.037 0.019 0.000 0.623 33 A CB -0.624 18.372 19.000 -0.006 0.000 0.818 33 A HN 0.432 nan 8.150 nan 0.000 0.443 34 I N -1.334 119.254 120.570 0.030 0.000 2.202 34 I HA -0.251 3.925 4.170 0.010 0.000 0.242 34 I C 2.526 178.666 176.117 0.039 0.000 1.091 34 I CA 1.812 63.127 61.300 0.024 0.000 1.368 34 I CB -0.527 37.496 38.000 0.037 0.000 1.058 34 I HN 0.603 nan 8.210 nan 0.000 0.410 35 H N 1.425 120.491 119.070 -0.007 0.000 2.387 35 H HA -0.120 4.442 4.556 0.009 0.000 0.299 35 H C 2.029 177.353 175.328 -0.008 0.000 1.099 35 H CA 1.820 57.865 56.048 -0.005 0.000 1.315 35 H CB 0.030 29.790 29.762 -0.002 0.000 1.380 35 H HN 0.290 nan 8.280 nan 0.000 0.513 36 A N -0.453 122.290 122.820 -0.128 0.000 2.167 36 A HA 0.243 4.570 4.320 0.010 0.000 0.214 36 A C 2.001 179.506 177.584 -0.131 0.000 1.151 36 A CA 0.855 52.792 52.037 -0.166 0.000 0.735 36 A CB -0.842 18.141 19.000 -0.028 0.000 0.802 36 A HN 0.892 nan 8.150 nan 0.000 0.467 37 G N -0.400 108.338 108.800 -0.103 0.000 2.176 37 G HA2 -0.280 3.686 3.960 0.010 0.000 0.252 37 G HA3 -0.280 3.686 3.960 0.010 0.000 0.252 37 G C 0.189 175.048 174.900 -0.069 0.000 1.024 37 G CA 0.274 45.325 45.100 -0.082 0.000 0.755 37 G HN 0.676 nan 8.290 nan 0.000 0.507 38 R N -0.106 120.355 120.500 -0.064 0.000 2.623 38 R HA 0.265 4.611 4.340 0.010 0.000 0.271 38 R C 0.516 176.751 176.300 -0.108 0.000 1.043 38 R CA 0.290 56.353 56.100 -0.062 0.000 1.083 38 R CB 0.453 30.725 30.300 -0.047 0.000 0.974 38 R HN 0.248 nan 8.270 nan 0.000 0.436 39 K N 3.746 124.090 120.400 -0.093 0.000 2.184 39 K HA 0.248 4.574 4.320 0.010 0.000 0.259 39 K C -0.441 176.003 176.600 -0.260 0.000 1.119 39 K CA 0.126 56.311 56.287 -0.171 0.000 0.991 39 K CB 0.259 32.776 32.500 0.027 0.000 1.522 39 K HN 0.367 nan 8.250 nan 0.000 0.405 40 I N 3.003 123.293 120.570 -0.466 0.000 2.436 40 I HA 0.379 4.555 4.170 0.010 0.000 0.289 40 I C -0.714 175.059 176.117 -0.573 0.000 1.010 40 I CA -0.907 60.190 61.300 -0.338 0.000 1.098 40 I CB 1.091 38.978 38.000 -0.188 0.000 1.266 40 I HN 0.257 nan 8.210 nan 0.000 0.434 41 F N 6.312 126.255 119.950 -0.011 0.000 2.507 41 F HA 0.529 5.061 4.527 0.009 0.000 0.325 41 F C -0.619 175.173 175.800 -0.013 0.000 1.116 41 F CA -0.820 57.183 58.000 0.006 0.000 0.930 41 F CB 1.654 40.670 39.000 0.025 0.000 1.146 41 F HN 0.108 nan 8.300 nan 0.000 0.447 42 L N 2.722 124.034 121.223 0.149 0.000 2.305 42 L HA 0.481 4.828 4.340 0.010 0.000 0.284 42 L C 0.000 176.938 176.870 0.113 0.000 1.013 42 L CA -0.278 54.589 54.840 0.044 0.000 0.819 42 L CB 1.663 43.663 42.059 -0.099 0.000 1.227 42 L HN 0.544 nan 8.230 nan 0.000 0.417 43 T N 5.024 119.651 114.554 0.122 0.000 2.743 43 T HA 0.567 4.924 4.350 0.010 0.000 0.293 43 T C 0.197 174.953 174.700 0.094 0.000 0.945 43 T CA -0.037 62.137 62.100 0.123 0.000 1.030 43 T CB 0.191 69.144 68.868 0.142 0.000 0.912 43 T HN 0.254 nan 8.240 nan 0.000 0.483 44 I N 4.374 125.004 120.570 0.100 0.000 2.328 44 I HA 0.281 4.458 4.170 0.010 0.000 0.287 44 I C 0.315 176.478 176.117 0.077 0.000 1.012 44 I CA -0.985 60.374 61.300 0.099 0.000 1.195 44 I CB 0.850 38.950 38.000 0.168 0.000 1.350 44 I HN 0.450 nan 8.210 nan 0.000 0.464 45 N N 3.664 122.397 118.700 0.055 0.000 2.399 45 N HA 0.160 4.906 4.740 0.010 0.000 0.250 45 N C 1.151 176.685 175.510 0.041 0.000 1.272 45 N CA -0.019 53.055 53.050 0.039 0.000 0.928 45 N CB 1.004 39.506 38.487 0.025 0.000 1.158 45 N HN 0.714 nan 8.380 nan 0.000 0.463 46 A N 0.581 123.421 122.820 0.032 0.000 2.024 46 A HA -0.199 4.128 4.320 0.010 0.000 0.220 46 A C 1.227 178.829 177.584 0.030 0.000 1.164 46 A CA 1.860 53.917 52.037 0.033 0.000 0.643 46 A CB -0.472 18.543 19.000 0.024 0.000 0.806 46 A HN 0.786 nan 8.150 nan 0.000 0.451 47 D N -2.040 118.374 120.400 0.023 0.000 2.363 47 D HA 0.240 4.886 4.640 0.010 0.000 0.226 47 D C 1.198 177.509 176.300 0.017 0.000 1.020 47 D CA 0.945 54.956 54.000 0.018 0.000 0.892 47 D CB -0.714 40.093 40.800 0.011 0.000 0.900 47 D HN 0.794 nan 8.370 nan 0.000 0.531 48 G N 0.452 109.267 108.800 0.025 0.000 2.179 48 G HA2 -0.321 3.645 3.960 0.010 0.000 0.260 48 G HA3 -0.321 3.645 3.960 0.010 0.000 0.260 48 G C 0.396 175.297 174.900 0.001 0.000 0.977 48 G CA 0.509 45.621 45.100 0.020 0.000 0.641 48 G HN 0.961 nan 8.290 nan 0.000 0.533 49 S N -0.827 114.875 115.700 0.003 0.000 2.573 49 S HA 0.388 4.864 4.470 0.010 0.000 0.297 49 S C 0.255 174.857 174.600 0.004 0.000 1.280 49 S CA 0.376 58.576 58.200 -0.000 0.000 1.061 49 S CB 1.737 64.941 63.200 0.007 0.000 0.812 49 S HN 1.313 nan 8.310 nan 0.000 0.500 50 V N 4.394 124.294 119.914 -0.024 0.000 2.604 50 V HA 0.513 4.639 4.120 0.010 0.000 0.305 50 V C -0.840 175.262 176.094 0.012 0.000 1.043 50 V CA -0.885 61.385 62.300 -0.049 0.000 0.888 50 V CB 1.407 33.094 31.823 -0.226 0.000 0.995 50 V HN 0.925 nan 8.190 nan 0.000 0.429 51 Y N 3.095 123.349 120.300 -0.076 0.000 2.376 51 Y HA 0.794 5.350 4.550 0.010 0.000 0.340 51 Y C -0.073 175.798 175.900 -0.049 0.000 0.965 51 Y CA -0.505 57.561 58.100 -0.056 0.000 1.078 51 Y CB 1.696 40.137 38.460 -0.031 0.000 1.193 51 Y HN 0.809 nan 8.280 nan 0.000 0.452 52 A N 5.391 127.822 122.820 -0.649 0.000 2.355 52 A HA 0.740 5.066 4.320 0.010 0.000 0.324 52 A C -1.288 176.012 177.584 -0.473 0.000 1.117 52 A CA -0.709 51.092 52.037 -0.393 0.000 0.785 52 A CB 1.134 19.961 19.000 -0.288 0.000 1.254 52 A HN 0.810 nan 8.150 nan 0.000 0.453 53 E N 0.812 120.944 120.200 -0.113 0.000 2.393 53 E HA 0.658 5.014 4.350 0.010 0.000 0.273 53 E C -1.020 175.613 176.600 0.055 0.000 0.918 53 E CA -0.795 55.600 56.400 -0.008 0.000 0.773 53 E CB 1.880 31.666 29.700 0.144 0.000 1.275 53 E HN 0.574 nan 8.360 nan 0.000 0.451 54 E N 1.415 121.644 120.200 0.049 0.000 2.212 54 E HA 0.394 4.750 4.350 0.010 0.000 0.268 54 E C -1.460 175.200 176.600 0.100 0.000 0.902 54 E CA -1.059 55.374 56.400 0.056 0.000 0.779 54 E CB 2.098 31.802 29.700 0.007 0.000 1.172 54 E HN 0.376 nan 8.360 nan 0.000 0.409 55 V N 4.875 124.867 119.914 0.131 0.000 2.328 55 V HA 0.344 4.470 4.120 0.010 0.000 0.278 55 V C -0.225 175.924 176.094 0.091 0.000 1.021 55 V CA -0.523 61.856 62.300 0.131 0.000 0.838 55 V CB 0.958 32.899 31.823 0.197 0.000 0.999 55 V HN 0.599 nan 8.190 nan 0.000 0.447 56 K N 4.384 124.833 120.400 0.081 0.000 2.267 56 K HA 0.660 4.986 4.320 0.010 0.000 0.246 56 K C -2.515 174.140 176.600 0.092 0.000 0.954 56 K CA -1.777 54.553 56.287 0.072 0.000 0.824 56 K CB 1.571 34.112 32.500 0.068 0.000 1.167 56 K HN 0.396 nan 8.250 nan 0.000 0.431 57 P HA 0.046 nan 4.420 nan 0.000 0.269 57 P C -1.284 176.106 177.300 0.150 0.000 1.209 57 P CA -0.089 63.065 63.100 0.090 0.000 0.776 57 P CB 0.260 31.984 31.700 0.041 0.000 0.876 58 F N 3.382 123.340 119.950 0.014 0.000 2.507 58 F HA 0.469 4.998 4.527 0.004 0.000 0.328 58 F C -2.144 173.662 175.800 0.009 0.000 1.136 58 F CA -2.330 55.676 58.000 0.011 0.000 0.930 58 F CB 0.876 39.884 39.000 0.012 0.000 1.166 58 F HN 0.265 nan 8.300 nan 0.000 0.436 59 P HA 0.368 nan 4.420 nan 0.000 0.274 59 P C -0.629 176.536 177.300 -0.224 0.000 1.256 59 P CA -0.397 62.281 63.100 -0.704 0.000 0.795 59 P CB 0.917 32.256 31.700 -0.601 0.000 1.038 60 S N 0.000 115.624 115.700 -0.126 0.000 2.498 60 S HA 0.000 4.476 4.470 0.010 0.000 0.327 60 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 60 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 60 S HN 0.000 nan 8.310 nan 0.000 0.517