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 1hdd_1_C DATA FIRST_RESID 3 DATA SEQUENCE RPRTAFSSEQ LARLKREFNE NRYLTERRRQ QLSSELGLNE AQIKIWFQNK DATA SEQUENCE RAKIKKS 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.292 176.300 -0.013 0.000 0.893 3 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 3 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 4 P HA 0.339 nan 4.420 nan 0.000 0.227 4 P C -1.075 176.202 177.300 -0.038 0.000 1.815 4 P CA -0.491 62.595 63.100 -0.023 0.000 1.134 4 P CB 0.446 32.136 31.700 -0.017 0.000 1.795 5 R N 1.420 121.892 120.500 -0.047 0.000 2.291 5 R HA 0.190 4.530 4.340 -0.000 0.000 0.333 5 R C -0.039 176.187 176.300 -0.124 0.000 1.082 5 R CA 0.051 56.109 56.100 -0.070 0.000 0.948 5 R CB 0.293 30.561 30.300 -0.054 0.000 1.009 5 R HN 0.326 nan 8.270 nan 0.000 0.460 6 T N 2.146 116.587 114.554 -0.188 0.000 2.937 6 T HA 0.091 4.440 4.350 -0.000 0.000 0.316 6 T C 0.010 174.449 174.700 -0.435 0.000 1.079 6 T CA 0.201 62.110 62.100 -0.317 0.000 1.131 6 T CB 0.833 69.402 68.868 -0.497 0.000 1.000 6 T HN 0.607 nan 8.240 nan 0.000 0.549 7 A N 3.253 125.857 122.820 -0.359 0.000 2.303 7 A HA 0.697 5.016 4.320 -0.000 0.000 0.320 7 A C -0.778 176.671 177.584 -0.226 0.000 1.192 7 A CA -0.634 51.251 52.037 -0.254 0.000 0.821 7 A CB 0.277 19.216 19.000 -0.102 0.000 1.188 7 A HN 0.623 nan 8.150 nan 0.000 0.492 8 F N 1.599 121.552 119.950 0.006 0.000 2.399 8 F HA 0.480 5.006 4.527 -0.000 0.000 0.334 8 F C 1.327 177.111 175.800 -0.026 0.000 1.097 8 F CA -0.636 57.350 58.000 -0.022 0.000 1.076 8 F CB 1.805 40.775 39.000 -0.050 0.000 1.162 8 F HN 0.597 nan 8.300 nan 0.000 0.495 9 S N 0.587 116.406 115.700 0.198 0.000 2.565 9 S HA 0.140 4.610 4.470 -0.000 0.000 0.276 9 S C 1.222 175.851 174.600 0.048 0.000 1.326 9 S CA -0.101 58.150 58.200 0.085 0.000 1.045 9 S CB 1.029 64.260 63.200 0.052 0.000 0.918 9 S HN 0.766 nan 8.310 nan 0.000 0.505 10 S N 1.911 117.630 115.700 0.032 0.000 2.423 10 S HA -0.182 4.288 4.470 -0.000 0.000 0.238 10 S C 1.121 175.714 174.600 -0.011 0.000 1.028 10 S CA 1.291 59.500 58.200 0.014 0.000 1.000 10 S CB -0.684 62.523 63.200 0.011 0.000 0.797 10 S HN 0.867 nan 8.310 nan 0.000 0.487 11 E N 0.726 120.915 120.200 -0.017 0.000 2.474 11 E HA 0.067 4.417 4.350 -0.000 0.000 0.194 11 E C 1.887 178.442 176.600 -0.074 0.000 1.041 11 E CA 0.215 56.593 56.400 -0.037 0.000 0.874 11 E CB -0.086 29.599 29.700 -0.024 0.000 0.914 11 E HN 0.745 nan 8.360 nan 0.000 0.498 12 Q N 0.521 120.263 119.800 -0.097 0.000 2.178 12 Q HA 0.108 4.448 4.340 -0.000 0.000 0.195 12 Q C 2.331 178.146 176.000 -0.309 0.000 0.960 12 Q CA 0.320 56.004 55.803 -0.198 0.000 0.843 12 Q CB 0.021 28.634 28.738 -0.207 0.000 0.927 12 Q HN 0.156 nan 8.270 nan 0.000 0.487 13 L N 0.928 121.995 121.223 -0.260 0.000 2.270 13 L HA -0.251 4.088 4.340 -0.000 0.000 0.217 13 L C 2.349 179.099 176.870 -0.201 0.000 1.107 13 L CA 1.049 55.727 54.840 -0.269 0.000 0.772 13 L CB -0.497 41.530 42.059 -0.054 0.000 0.902 13 L HN 0.245 nan 8.230 nan 0.000 0.439 14 A N -0.061 122.675 122.820 -0.139 0.000 1.874 14 A HA -0.179 4.141 4.320 -0.000 0.000 0.214 14 A C 2.428 179.952 177.584 -0.099 0.000 1.189 14 A CA 1.346 53.329 52.037 -0.089 0.000 0.615 14 A CB -0.408 18.560 19.000 -0.052 0.000 0.830 14 A HN 0.331 nan 8.150 nan 0.000 0.443 15 R N -0.474 119.951 120.500 -0.124 0.000 2.189 15 R HA 0.099 4.439 4.340 -0.000 0.000 0.218 15 R C 1.786 178.019 176.300 -0.112 0.000 1.074 15 R CA 0.614 56.658 56.100 -0.093 0.000 0.991 15 R CB -0.297 29.957 30.300 -0.076 0.000 0.883 15 R HN 0.521 nan 8.270 nan 0.000 0.457 16 L N 0.607 121.661 121.223 -0.283 0.000 1.973 16 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 16 L C 2.351 179.121 176.870 -0.166 0.000 1.073 16 L CA 1.676 56.264 54.840 -0.420 0.000 0.746 16 L CB -0.464 40.843 42.059 -1.253 0.000 0.891 16 L HN 0.166 nan 8.230 nan 0.000 0.433 17 K N -0.014 120.310 120.400 -0.127 0.000 2.015 17 K HA -0.304 4.016 4.320 -0.000 0.000 0.216 17 K C 2.423 179.082 176.600 0.099 0.000 1.052 17 K CA 2.415 58.771 56.287 0.115 0.000 0.937 17 K CB -0.507 32.026 32.500 0.056 0.000 0.719 17 K HN 0.310 nan 8.250 nan 0.000 0.446 18 R N 1.940 122.466 120.500 0.043 0.000 2.139 18 R HA -0.176 4.164 4.340 -0.000 0.000 0.243 18 R C 1.883 178.242 176.300 0.098 0.000 1.145 18 R CA 1.913 58.047 56.100 0.056 0.000 0.976 18 R CB -0.974 29.341 30.300 0.024 0.000 0.866 18 R HN 0.339 nan 8.270 nan 0.000 0.449 19 E N -1.255 119.025 120.200 0.133 0.000 2.230 19 E HA 0.014 4.363 4.350 -0.000 0.000 0.192 19 E C 1.579 178.339 176.600 0.267 0.000 0.987 19 E CA 0.600 57.126 56.400 0.208 0.000 0.841 19 E CB -0.044 29.809 29.700 0.255 0.000 0.783 19 E HN 0.625 nan 8.360 nan 0.000 0.481 20 F N 2.111 122.053 119.950 -0.012 0.000 2.512 20 F HA 0.003 4.530 4.527 -0.000 0.000 0.296 20 F C 1.664 177.410 175.800 -0.090 0.000 1.110 20 F CA 0.692 58.576 58.000 -0.194 0.000 1.446 20 F CB 0.155 38.948 39.000 -0.345 0.000 1.092 20 F HN -0.096 nan 8.300 nan 0.000 0.554 21 N N 0.669 119.514 118.700 0.240 0.000 2.109 21 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 21 N C 1.881 177.427 175.510 0.060 0.000 1.034 21 N CA 1.546 54.691 53.050 0.158 0.000 0.846 21 N CB -0.562 37.993 38.487 0.114 0.000 1.010 21 N HN 0.413 nan 8.380 nan 0.000 0.425 22 E N -0.136 120.099 120.200 0.059 0.000 2.106 22 E HA -0.067 4.282 4.350 -0.000 0.000 0.192 22 E C -0.230 176.380 176.600 0.016 0.000 0.984 22 E CA 0.670 57.093 56.400 0.038 0.000 0.806 22 E CB 0.155 29.886 29.700 0.053 0.000 0.750 22 E HN 0.132 nan 8.360 nan 0.000 0.458 23 N N -1.022 117.684 118.700 0.010 0.000 2.599 23 N HA 0.054 4.793 4.740 -0.000 0.000 0.283 23 N C -0.375 175.082 175.510 -0.089 0.000 1.160 23 N CA -0.342 52.703 53.050 -0.008 0.000 0.869 23 N CB 0.736 39.258 38.487 0.058 0.000 1.448 23 N HN -0.056 nan 8.380 nan 0.000 0.535 24 R N 1.255 121.537 120.500 -0.364 0.000 2.313 24 R HA 0.130 4.470 4.340 -0.000 0.000 0.199 24 R C -0.532 175.402 176.300 -0.610 0.000 0.958 24 R CA 0.530 56.121 56.100 -0.849 0.000 1.047 24 R CB -0.081 29.506 30.300 -1.189 0.000 0.955 24 R HN 0.302 nan 8.270 nan 0.000 0.481 25 Y N 1.203 121.504 120.300 0.002 0.000 2.338 25 Y HA 0.357 4.907 4.550 -0.001 0.000 0.328 25 Y C -0.101 175.808 175.900 0.015 0.000 0.965 25 Y CA -1.477 56.643 58.100 0.033 0.000 1.208 25 Y CB 1.546 39.999 38.460 -0.011 0.000 1.132 25 Y HN -0.080 nan 8.280 nan 0.000 0.469 26 L N 4.076 125.361 121.223 0.104 0.000 2.380 26 L HA 0.310 4.650 4.340 -0.000 0.000 0.273 26 L C 0.341 177.190 176.870 -0.035 0.000 1.138 26 L CA 0.071 54.848 54.840 -0.105 0.000 0.832 26 L CB 0.784 42.635 42.059 -0.347 0.000 1.124 26 L HN 0.677 nan 8.230 nan 0.000 0.454 27 T N 0.260 114.788 114.554 -0.043 0.000 2.897 27 T HA 0.101 4.450 4.350 -0.000 0.000 0.278 27 T C 0.879 175.552 174.700 -0.044 0.000 0.981 27 T CA -0.755 61.329 62.100 -0.027 0.000 0.973 27 T CB 1.684 70.544 68.868 -0.015 0.000 1.092 27 T HN 0.683 nan 8.240 nan 0.000 0.543 28 E N 0.827 121.008 120.200 -0.032 0.000 2.028 28 E HA -0.217 4.132 4.350 -0.000 0.000 0.191 28 E C 2.161 178.740 176.600 -0.035 0.000 0.988 28 E CA 0.907 57.288 56.400 -0.033 0.000 0.799 28 E CB -0.110 29.576 29.700 -0.023 0.000 0.755 28 E HN 0.593 nan 8.360 nan 0.000 0.447 29 R N 0.418 120.902 120.500 -0.026 0.000 2.133 29 R HA -0.240 4.100 4.340 -0.000 0.000 0.245 29 R C 2.643 178.924 176.300 -0.031 0.000 1.137 29 R CA 2.433 58.519 56.100 -0.023 0.000 0.947 29 R CB -0.267 30.023 30.300 -0.016 0.000 0.865 29 R HN 0.033 nan 8.270 nan 0.000 0.437 30 R N 0.418 120.896 120.500 -0.037 0.000 2.115 30 R HA -0.050 4.290 4.340 -0.000 0.000 0.230 30 R C 2.304 178.555 176.300 -0.082 0.000 1.111 30 R CA 1.645 57.716 56.100 -0.049 0.000 0.976 30 R CB -0.324 29.950 30.300 -0.044 0.000 0.870 30 R HN 0.211 nan 8.270 nan 0.000 0.445 31 R N -0.137 120.306 120.500 -0.095 0.000 2.148 31 R HA -0.102 4.237 4.340 -0.000 0.000 0.227 31 R C 1.776 178.030 176.300 -0.076 0.000 1.103 31 R CA 1.537 57.566 56.100 -0.118 0.000 0.983 31 R CB 0.021 30.256 30.300 -0.107 0.000 0.874 31 R HN 0.388 nan 8.270 nan 0.000 0.451 32 Q N 0.117 119.886 119.800 -0.052 0.000 1.969 32 Q HA -0.160 4.179 4.340 -0.000 0.000 0.198 32 Q C 2.202 178.182 176.000 -0.034 0.000 0.978 32 Q CA 1.687 57.469 55.803 -0.036 0.000 0.830 32 Q CB -0.041 28.682 28.738 -0.025 0.000 0.896 32 Q HN 0.420 nan 8.270 nan 0.000 0.431 33 Q N 0.527 120.308 119.800 -0.031 0.000 2.118 33 Q HA -0.240 4.100 4.340 -0.000 0.000 0.211 33 Q C 2.180 178.161 176.000 -0.032 0.000 0.998 33 Q CA 1.500 57.286 55.803 -0.027 0.000 0.872 33 Q CB -0.461 28.265 28.738 -0.021 0.000 0.925 33 Q HN 0.372 nan 8.270 nan 0.000 0.414 34 L N 0.369 121.565 121.223 -0.045 0.000 2.081 34 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 34 L C 2.550 179.389 176.870 -0.052 0.000 1.080 34 L CA 1.193 56.000 54.840 -0.054 0.000 0.754 34 L CB -0.835 41.179 42.059 -0.075 0.000 0.893 34 L HN 0.272 nan 8.230 nan 0.000 0.433 35 S N -0.456 115.218 115.700 -0.044 0.000 2.365 35 S HA -0.221 4.248 4.470 -0.000 0.000 0.221 35 S C 2.198 176.785 174.600 -0.021 0.000 1.037 35 S CA 1.781 59.964 58.200 -0.029 0.000 1.060 35 S CB -0.118 63.071 63.200 -0.020 0.000 0.974 35 S HN 0.377 nan 8.310 nan 0.000 0.427 36 S N 0.863 116.552 115.700 -0.019 0.000 2.434 36 S HA -0.246 4.223 4.470 -0.000 0.000 0.240 36 S C 1.777 176.368 174.600 -0.016 0.000 1.052 36 S CA 1.979 60.170 58.200 -0.014 0.000 1.198 36 S CB -0.757 62.434 63.200 -0.015 0.000 1.124 36 S HN 0.582 nan 8.310 nan 0.000 0.426 37 E N 0.441 120.628 120.200 -0.021 0.000 2.048 37 E HA -0.203 4.146 4.350 -0.000 0.000 0.202 37 E C 2.006 178.588 176.600 -0.030 0.000 1.021 37 E CA 1.650 58.035 56.400 -0.024 0.000 0.825 37 E CB -0.354 29.329 29.700 -0.028 0.000 0.756 37 E HN 0.466 nan 8.360 nan 0.000 0.454 38 L N -0.671 120.527 121.223 -0.042 0.000 2.492 38 L HA 0.170 4.510 4.340 -0.000 0.000 0.223 38 L C 1.224 178.079 176.870 -0.026 0.000 1.132 38 L CA 0.213 55.022 54.840 -0.051 0.000 0.850 38 L CB -0.305 41.694 42.059 -0.098 0.000 0.966 38 L HN 0.255 nan 8.230 nan 0.000 0.454 39 G N 1.560 110.351 108.800 -0.015 0.000 2.350 39 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.298 39 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.298 39 G C -0.328 174.584 174.900 0.020 0.000 1.037 39 G CA 0.156 45.258 45.100 0.003 0.000 1.074 39 G HN 0.241 nan 8.290 nan 0.000 0.511 40 L N -0.414 120.819 121.223 0.016 0.000 2.350 40 L HA 0.493 4.833 4.340 -0.000 0.000 0.260 40 L C -0.045 176.846 176.870 0.035 0.000 1.015 40 L CA -1.350 53.519 54.840 0.048 0.000 0.821 40 L CB 1.620 43.698 42.059 0.032 0.000 1.370 40 L HN 0.157 nan 8.230 nan 0.000 0.416 41 N N 1.287 120.022 118.700 0.059 0.000 2.529 41 N HA 0.084 4.824 4.740 -0.000 0.000 0.278 41 N C 0.284 175.819 175.510 0.041 0.000 1.146 41 N CA -0.349 52.728 53.050 0.045 0.000 0.980 41 N CB 1.263 39.779 38.487 0.049 0.000 1.124 41 N HN 0.609 nan 8.380 nan 0.000 0.458 42 E N 0.624 120.836 120.200 0.020 0.000 2.448 42 E HA -0.185 4.165 4.350 -0.000 0.000 0.203 42 E C 0.863 177.481 176.600 0.029 0.000 1.046 42 E CA 0.796 57.202 56.400 0.009 0.000 0.871 42 E CB -0.063 29.634 29.700 -0.005 0.000 0.790 42 E HN 0.625 nan 8.360 nan 0.000 0.545 43 A N 0.773 123.624 122.820 0.053 0.000 2.115 43 A HA -0.023 4.297 4.320 -0.000 0.000 0.211 43 A C 1.942 179.596 177.584 0.116 0.000 1.169 43 A CA 0.145 52.224 52.037 0.070 0.000 0.787 43 A CB 0.182 19.218 19.000 0.060 0.000 0.858 43 A HN 0.088 nan 8.150 nan 0.000 0.474 44 Q N -0.513 119.374 119.800 0.145 0.000 2.269 44 Q HA 0.200 4.540 4.340 -0.000 0.000 0.201 44 Q C 1.581 177.742 176.000 0.268 0.000 0.946 44 Q CA 0.718 56.668 55.803 0.244 0.000 0.877 44 Q CB -0.025 28.913 28.738 0.333 0.000 0.963 44 Q HN 0.668 nan 8.270 nan 0.000 0.472 45 I N 0.670 121.330 120.570 0.149 0.000 2.546 45 I HA -0.213 3.957 4.170 -0.000 0.000 0.255 45 I C 2.409 178.630 176.117 0.174 0.000 1.163 45 I CA 0.780 62.152 61.300 0.119 0.000 1.457 45 I CB -0.079 37.901 38.000 -0.033 0.000 1.092 45 I HN 0.154 nan 8.210 nan 0.000 0.434 46 K N 1.640 122.111 120.400 0.119 0.000 1.965 46 K HA -0.178 4.142 4.320 -0.000 0.000 0.214 46 K C 2.107 178.837 176.600 0.218 0.000 1.046 46 K CA 1.855 58.210 56.287 0.113 0.000 0.944 46 K CB -0.250 32.298 32.500 0.080 0.000 0.726 46 K HN 0.206 nan 8.250 nan 0.000 0.441 47 I N -0.508 120.194 120.570 0.220 0.000 2.423 47 I HA -0.252 3.917 4.170 -0.000 0.000 0.254 47 I C 2.296 178.597 176.117 0.306 0.000 1.151 47 I CA 1.148 62.585 61.300 0.228 0.000 1.421 47 I CB -0.481 37.634 38.000 0.192 0.000 1.079 47 I HN 0.386 nan 8.210 nan 0.000 0.431 48 W N 1.809 123.254 121.300 0.243 0.000 2.332 48 W HA -0.225 4.435 4.660 -0.000 0.000 0.321 48 W C 2.315 179.017 176.519 0.304 0.000 1.219 48 W CA 1.664 59.167 57.345 0.263 0.000 1.277 48 W CB -0.669 28.935 29.460 0.239 0.000 1.161 48 W HN -0.011 nan 8.180 nan 0.000 0.476 49 F N 0.539 120.690 119.950 0.334 0.000 2.161 49 F HA -0.330 4.197 4.527 0.000 0.000 0.300 49 F C 2.667 178.510 175.800 0.072 0.000 1.089 49 F CA 1.903 60.035 58.000 0.220 0.000 1.282 49 F CB -0.756 38.404 39.000 0.267 0.000 1.010 49 F HN -0.016 nan 8.300 nan 0.000 0.485 50 Q N 0.010 119.967 119.800 0.262 0.000 2.030 50 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 50 Q C 1.986 178.012 176.000 0.044 0.000 0.986 50 Q CA 1.560 57.454 55.803 0.150 0.000 0.843 50 Q CB -0.249 28.568 28.738 0.131 0.000 0.904 50 Q HN 0.309 nan 8.270 nan 0.000 0.420 51 N N 0.474 119.165 118.700 -0.015 0.000 2.223 51 N HA -0.146 4.594 4.740 -0.000 0.000 0.185 51 N C 1.488 176.842 175.510 -0.260 0.000 1.016 51 N CA 1.013 53.997 53.050 -0.109 0.000 0.863 51 N CB -0.074 38.352 38.487 -0.101 0.000 0.983 51 N HN 0.077 nan 8.380 nan 0.000 0.429 52 K N 1.517 121.643 120.400 -0.458 0.000 1.965 52 K HA 0.014 4.334 4.320 -0.000 0.000 0.214 52 K C 1.828 178.261 176.600 -0.278 0.000 1.046 52 K CA 1.219 57.115 56.287 -0.652 0.000 0.944 52 K CB -0.160 31.574 32.500 -1.276 0.000 0.726 52 K HN 0.004 nan 8.250 nan 0.000 0.441 53 R N -0.011 120.493 120.500 0.006 0.000 2.198 53 R HA -0.246 4.094 4.340 -0.000 0.000 0.258 53 R C 2.231 178.527 176.300 -0.007 0.000 1.173 53 R CA 1.400 57.541 56.100 0.069 0.000 0.991 53 R CB -0.617 29.713 30.300 0.050 0.000 0.879 53 R HN 0.379 nan 8.270 nan 0.000 0.460 54 A N 1.002 123.796 122.820 -0.043 0.000 1.872 54 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 54 A C 1.967 179.516 177.584 -0.059 0.000 1.187 54 A CA 1.062 53.075 52.037 -0.039 0.000 0.614 54 A CB -0.202 18.776 19.000 -0.037 0.000 0.826 54 A HN 0.106 nan 8.150 nan 0.000 0.442 55 K N -0.626 119.710 120.400 -0.106 0.000 2.296 55 K HA 0.121 4.440 4.320 -0.000 0.000 0.200 55 K C 1.704 178.249 176.600 -0.091 0.000 1.048 55 K CA 0.470 56.697 56.287 -0.100 0.000 0.966 55 K CB -0.189 32.238 32.500 -0.121 0.000 0.754 55 K HN 0.545 nan 8.250 nan 0.000 0.466 56 I N 0.734 121.246 120.570 -0.098 0.000 2.252 56 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 56 I C 2.212 178.308 176.117 -0.035 0.000 1.102 56 I CA 1.246 62.504 61.300 -0.070 0.000 1.385 56 I CB -0.003 37.973 38.000 -0.040 0.000 1.064 56 I HN 0.115 nan 8.210 nan 0.000 0.414 57 K N 1.228 121.615 120.400 -0.023 0.000 2.002 57 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 57 K C 1.700 178.291 176.600 -0.014 0.000 1.048 57 K CA 1.563 57.845 56.287 -0.009 0.000 0.930 57 K CB -0.040 32.462 32.500 0.003 0.000 0.714 57 K HN 0.314 nan 8.250 nan 0.000 0.438 58 K N -0.017 120.369 120.400 -0.022 0.000 2.551 58 K HA 0.107 4.427 4.320 -0.000 0.000 0.192 58 K C 0.134 176.718 176.600 -0.026 0.000 1.027 58 K CA 0.239 56.513 56.287 -0.021 0.000 1.059 58 K CB 0.541 33.029 32.500 -0.020 0.000 0.831 58 K HN -0.131 nan 8.250 nan 0.000 0.508 59 S N 0.000 115.681 115.700 -0.031 0.000 2.498 59 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 59 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 59 S CB 0.000 63.173 63.200 -0.046 0.000 0.593 59 S HN 0.000 nan 8.310 nan 0.000 0.517