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 1otf_1_A DATA FIRST_RESID 2 DATA SEQUENCE PIAQLYIIEG RTDEQKETLI RQVSEAMANS LDAPLERVRV LITEMPKNHF DATA SEQUENCE GIGGEPASK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.297 177.300 -0.005 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 3 I N 1.100 121.666 120.570 -0.006 0.000 2.569 3 I HA 0.796 4.963 4.170 -0.004 0.000 0.296 3 I C -0.111 175.998 176.117 -0.014 0.000 1.028 3 I CA -0.854 60.439 61.300 -0.012 0.000 1.082 3 I CB 2.288 40.280 38.000 -0.013 0.000 1.264 3 I HN 0.631 nan 8.210 nan 0.000 0.429 4 A N 4.779 127.584 122.820 -0.026 0.000 2.356 4 A HA 0.631 4.948 4.320 -0.004 0.000 0.310 4 A C -1.005 176.537 177.584 -0.070 0.000 1.075 4 A CA -0.520 51.498 52.037 -0.031 0.000 0.746 4 A CB 1.716 20.702 19.000 -0.024 0.000 1.221 4 A HN 0.724 nan 8.150 nan 0.000 0.443 5 Q N 2.682 122.422 119.800 -0.100 0.000 2.348 5 Q HA 0.638 4.976 4.340 -0.004 0.000 0.265 5 Q C -1.789 174.016 176.000 -0.324 0.000 0.998 5 Q CA -0.466 55.191 55.803 -0.245 0.000 0.831 5 Q CB 0.933 29.486 28.738 -0.308 0.000 1.251 5 Q HN 0.739 nan 8.270 nan 0.000 0.456 6 L N 4.493 125.536 121.223 -0.301 0.000 2.282 6 L HA 0.422 4.760 4.340 -0.004 0.000 0.288 6 L C -1.114 175.603 176.870 -0.256 0.000 1.033 6 L CA -0.929 53.796 54.840 -0.191 0.000 0.807 6 L CB 0.698 42.703 42.059 -0.091 0.000 1.209 6 L HN 0.662 nan 8.230 nan 0.000 0.423 7 Y N 4.625 124.911 120.300 -0.024 0.000 2.417 7 Y HA 0.561 5.117 4.550 0.010 0.000 0.336 7 Y C 0.311 176.161 175.900 -0.084 0.000 0.961 7 Y CA -0.807 57.275 58.100 -0.031 0.000 1.215 7 Y CB 0.787 39.245 38.460 -0.003 0.000 1.120 7 Y HN 0.421 nan 8.280 nan 0.000 0.499 8 I N -0.148 120.444 120.570 0.037 0.000 2.846 8 I HA 0.703 4.870 4.170 -0.004 0.000 0.307 8 I C -0.963 175.128 176.117 -0.044 0.000 1.053 8 I CA -1.376 59.901 61.300 -0.037 0.000 1.050 8 I CB 1.832 39.809 38.000 -0.039 0.000 1.239 8 I HN 0.189 nan 8.210 nan 0.000 0.439 9 I N 2.858 123.380 120.570 -0.080 0.000 2.472 9 I HA 0.191 4.358 4.170 -0.004 0.000 0.290 9 I C 0.624 176.717 176.117 -0.040 0.000 1.016 9 I CA 0.158 61.424 61.300 -0.057 0.000 1.348 9 I CB 0.748 38.706 38.000 -0.071 0.000 1.417 9 I HN 0.650 nan 8.210 nan 0.000 0.521 10 E N 3.304 123.484 120.200 -0.034 0.000 2.485 10 E HA 0.240 4.587 4.350 -0.004 0.000 0.266 10 E C 0.985 177.569 176.600 -0.027 0.000 1.137 10 E CA 0.913 57.294 56.400 -0.032 0.000 1.010 10 E CB 0.072 29.750 29.700 -0.037 0.000 0.986 10 E HN 0.921 nan 8.360 nan 0.000 0.460 11 G N 0.677 109.463 108.800 -0.024 0.000 2.231 11 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.206 11 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.206 11 G C 0.078 174.967 174.900 -0.018 0.000 0.996 11 G CA -0.341 44.747 45.100 -0.020 0.000 0.645 11 G HN 0.303 nan 8.290 nan 0.000 0.498 12 R N 1.949 122.436 120.500 -0.021 0.000 2.490 12 R HA 0.598 4.936 4.340 -0.004 0.000 0.278 12 R C 1.294 177.583 176.300 -0.017 0.000 1.069 12 R CA 0.518 56.607 56.100 -0.019 0.000 1.080 12 R CB 0.560 30.847 30.300 -0.022 0.000 1.030 12 R HN 0.430 nan 8.270 nan 0.000 0.491 13 T N -1.396 113.149 114.554 -0.015 0.000 2.748 13 T HA 0.048 4.395 4.350 -0.004 0.000 0.304 13 T C 0.623 175.315 174.700 -0.014 0.000 1.041 13 T CA -0.651 61.442 62.100 -0.013 0.000 1.033 13 T CB 0.581 69.442 68.868 -0.011 0.000 0.995 13 T HN 0.393 nan 8.240 nan 0.000 0.536 14 D N -0.008 120.385 120.400 -0.012 0.000 2.117 14 D HA -0.085 4.552 4.640 -0.004 0.000 0.197 14 D C 1.990 178.283 176.300 -0.012 0.000 0.987 14 D CA 1.311 55.304 54.000 -0.012 0.000 0.829 14 D CB -0.204 40.590 40.800 -0.011 0.000 0.961 14 D HN 0.796 nan 8.370 nan 0.000 0.460 15 E N 0.203 120.397 120.200 -0.011 0.000 2.077 15 E HA -0.188 4.160 4.350 -0.004 0.000 0.193 15 E C 2.092 178.685 176.600 -0.012 0.000 0.989 15 E CA 0.829 57.223 56.400 -0.010 0.000 0.800 15 E CB 0.097 29.791 29.700 -0.009 0.000 0.746 15 E HN 0.363 nan 8.360 nan 0.000 0.452 16 Q N 0.252 120.044 119.800 -0.013 0.000 2.084 16 Q HA -0.188 4.149 4.340 -0.004 0.000 0.202 16 Q C 2.137 178.127 176.000 -0.016 0.000 0.978 16 Q CA 1.410 57.204 55.803 -0.014 0.000 0.844 16 Q CB -0.042 28.687 28.738 -0.015 0.000 0.898 16 Q HN 0.149 nan 8.270 nan 0.000 0.426 17 K N 0.772 121.161 120.400 -0.018 0.000 2.026 17 K HA -0.215 4.103 4.320 -0.004 0.000 0.208 17 K C 2.042 178.630 176.600 -0.019 0.000 1.048 17 K CA 1.353 57.627 56.287 -0.021 0.000 0.929 17 K CB -0.136 32.351 32.500 -0.021 0.000 0.713 17 K HN 0.227 nan 8.250 nan 0.000 0.439 18 E N 0.425 120.615 120.200 -0.017 0.000 2.070 18 E HA -0.208 4.140 4.350 -0.004 0.000 0.197 18 E C 1.763 178.354 176.600 -0.014 0.000 1.004 18 E CA 1.891 58.282 56.400 -0.015 0.000 0.805 18 E CB 0.075 29.767 29.700 -0.013 0.000 0.744 18 E HN 0.232 nan 8.360 nan 0.000 0.451 19 T N 1.448 115.994 114.554 -0.013 0.000 2.674 19 T HA -0.186 4.161 4.350 -0.004 0.000 0.265 19 T C 1.814 176.506 174.700 -0.014 0.000 1.039 19 T CA 1.242 63.335 62.100 -0.012 0.000 1.150 19 T CB -0.408 68.453 68.868 -0.011 0.000 0.864 19 T HN 0.157 nan 8.240 nan 0.000 0.427 20 L N 1.061 122.275 121.223 -0.016 0.000 2.021 20 L HA -0.107 4.231 4.340 -0.004 0.000 0.215 20 L C 2.176 179.035 176.870 -0.019 0.000 1.074 20 L CA 1.687 56.516 54.840 -0.018 0.000 0.760 20 L CB -0.679 41.367 42.059 -0.022 0.000 0.889 20 L HN 0.289 nan 8.230 nan 0.000 0.433 21 I N -0.903 119.655 120.570 -0.021 0.000 2.179 21 I HA -0.308 3.859 4.170 -0.004 0.000 0.242 21 I C 2.780 178.887 176.117 -0.017 0.000 1.088 21 I CA 1.620 62.907 61.300 -0.021 0.000 1.357 21 I CB -0.322 37.665 38.000 -0.022 0.000 1.051 21 I HN 0.335 nan 8.210 nan 0.000 0.409 22 R N 0.730 121.221 120.500 -0.014 0.000 2.070 22 R HA -0.205 4.132 4.340 -0.004 0.000 0.233 22 R C 2.287 178.580 176.300 -0.010 0.000 1.137 22 R CA 1.683 57.776 56.100 -0.012 0.000 0.945 22 R CB -0.160 30.134 30.300 -0.010 0.000 0.845 22 R HN 0.400 nan 8.270 nan 0.000 0.430 23 Q N -0.356 119.438 119.800 -0.010 0.000 2.167 23 Q HA -0.084 4.253 4.340 -0.004 0.000 0.202 23 Q C 2.136 178.131 176.000 -0.009 0.000 0.970 23 Q CA 1.324 57.122 55.803 -0.009 0.000 0.855 23 Q CB 0.239 28.972 28.738 -0.008 0.000 0.911 23 Q HN 0.229 nan 8.270 nan 0.000 0.438 24 V N 0.209 120.117 119.914 -0.011 0.000 2.358 24 V HA -0.231 3.887 4.120 -0.004 0.000 0.246 24 V C 2.136 178.225 176.094 -0.010 0.000 1.047 24 V CA 1.796 64.089 62.300 -0.011 0.000 1.035 24 V CB -0.344 31.470 31.823 -0.015 0.000 0.658 24 V HN 0.280 nan 8.190 nan 0.000 0.452 25 S N -0.571 115.122 115.700 -0.011 0.000 2.356 25 S HA -0.228 4.239 4.470 -0.004 0.000 0.223 25 S C 1.921 176.516 174.600 -0.007 0.000 1.032 25 S CA 1.622 59.816 58.200 -0.010 0.000 1.005 25 S CB -0.268 62.925 63.200 -0.011 0.000 0.867 25 S HN 0.665 nan 8.310 nan 0.000 0.449 26 E N 1.117 121.313 120.200 -0.007 0.000 2.058 26 E HA -0.163 4.184 4.350 -0.004 0.000 0.194 26 E C 2.389 178.986 176.600 -0.004 0.000 0.997 26 E CA 1.103 57.500 56.400 -0.005 0.000 0.801 26 E CB -0.282 29.415 29.700 -0.005 0.000 0.746 26 E HN 0.506 nan 8.360 nan 0.000 0.450 27 A N 0.984 123.801 122.820 -0.004 0.000 1.908 27 A HA -0.221 4.096 4.320 -0.004 0.000 0.218 27 A C 2.156 179.739 177.584 -0.001 0.000 1.181 27 A CA 1.605 53.640 52.037 -0.002 0.000 0.627 27 A CB -0.462 18.537 19.000 -0.002 0.000 0.818 27 A HN 0.161 nan 8.150 nan 0.000 0.445 28 M N -0.789 118.810 119.600 -0.002 0.000 2.099 28 M HA -0.085 4.392 4.480 -0.004 0.000 0.262 28 M C 2.618 178.917 176.300 -0.001 0.000 1.067 28 M CA 1.311 56.611 55.300 -0.002 0.000 1.124 28 M CB -0.542 32.056 32.600 -0.003 0.000 1.353 28 M HN 0.464 nan 8.290 nan 0.000 0.410 29 A N 1.286 124.104 122.820 -0.003 0.000 1.865 29 A HA -0.211 4.107 4.320 -0.004 0.000 0.217 29 A C 1.892 179.475 177.584 -0.001 0.000 1.191 29 A CA 2.136 54.172 52.037 -0.002 0.000 0.623 29 A CB -0.915 18.083 19.000 -0.003 0.000 0.826 29 A HN 0.468 nan 8.150 nan 0.000 0.444 30 N N 0.415 119.114 118.700 -0.001 0.000 2.013 30 N HA -0.113 4.624 4.740 -0.004 0.000 0.195 30 N C 1.998 177.508 175.510 0.000 0.000 1.051 30 N CA 1.859 54.909 53.050 -0.001 0.000 0.851 30 N CB -0.830 37.657 38.487 -0.001 0.000 1.044 30 N HN 0.442 nan 8.380 nan 0.000 0.422 31 S N 0.755 116.455 115.700 0.001 0.000 2.400 31 S HA -0.004 4.463 4.470 -0.004 0.000 0.232 31 S C 1.897 176.499 174.600 0.002 0.000 1.025 31 S CA 0.746 58.947 58.200 0.002 0.000 0.993 31 S CB -0.120 63.082 63.200 0.002 0.000 0.808 31 S HN 0.266 nan 8.310 nan 0.000 0.478 32 L N 0.659 121.883 121.223 0.002 0.000 2.585 32 L HA 0.171 4.509 4.340 -0.004 0.000 0.226 32 L C -0.067 176.803 176.870 0.001 0.000 1.113 32 L CA 0.039 54.880 54.840 0.002 0.000 0.876 32 L CB -0.137 41.923 42.059 0.002 0.000 1.072 32 L HN 0.112 nan 8.230 nan 0.000 0.468 33 D N 1.282 121.682 120.400 0.001 0.000 2.705 33 D HA -0.156 4.481 4.640 -0.004 0.000 0.240 33 D C -0.077 176.223 176.300 -0.000 0.000 1.137 33 D CA 0.858 54.858 54.000 0.000 0.000 0.677 33 D CB -0.367 40.434 40.800 0.001 0.000 1.049 33 D HN 0.365 nan 8.370 nan 0.000 0.427 34 A N 0.640 123.460 122.820 -0.001 0.000 2.355 34 A HA 0.737 5.054 4.320 -0.004 0.000 0.324 34 A C -2.435 175.148 177.584 -0.002 0.000 1.117 34 A CA -1.424 50.612 52.037 -0.001 0.000 0.785 34 A CB 1.321 20.321 19.000 -0.001 0.000 1.254 34 A HN 0.014 nan 8.150 nan 0.000 0.453 35 P HA 0.023 nan 4.420 nan 0.000 0.261 35 P C 0.964 178.262 177.300 -0.003 0.000 1.183 35 P CA -0.174 62.924 63.100 -0.002 0.000 0.761 35 P CB 0.417 32.115 31.700 -0.002 0.000 0.785 36 L N 5.176 126.397 121.223 -0.004 0.000 2.129 36 L HA -0.231 4.107 4.340 -0.004 0.000 0.212 36 L C 1.921 178.788 176.870 -0.005 0.000 1.087 36 L CA 1.913 56.750 54.840 -0.004 0.000 0.757 36 L CB -1.018 41.038 42.059 -0.005 0.000 0.896 36 L HN 0.484 nan 8.230 nan 0.000 0.434 37 E N -0.983 119.214 120.200 -0.005 0.000 2.338 37 E HA -0.236 4.111 4.350 -0.004 0.000 0.197 37 E C 1.854 178.451 176.600 -0.005 0.000 1.007 37 E CA 1.024 57.422 56.400 -0.005 0.000 0.849 37 E CB -0.308 29.389 29.700 -0.004 0.000 0.774 37 E HN 0.538 nan 8.360 nan 0.000 0.506 38 R N 0.843 121.340 120.500 -0.005 0.000 2.300 38 R HA 0.169 4.507 4.340 -0.004 0.000 0.199 38 R C 0.101 176.398 176.300 -0.006 0.000 0.920 38 R CA -0.087 56.010 56.100 -0.005 0.000 1.046 38 R CB 0.550 30.848 30.300 -0.004 0.000 0.984 38 R HN -0.030 nan 8.270 nan 0.000 0.493 39 V N 2.588 122.498 119.914 -0.007 0.000 2.572 39 V HA 0.089 4.206 4.120 -0.004 0.000 0.291 39 V C 0.409 176.496 176.094 -0.012 0.000 1.039 39 V CA 0.075 62.370 62.300 -0.009 0.000 1.055 39 V CB 0.770 32.588 31.823 -0.009 0.000 0.969 39 V HN 0.174 nan 8.190 nan 0.000 0.482 40 R N 3.428 123.919 120.500 -0.014 0.000 2.599 40 R HA 0.703 5.040 4.340 -0.004 0.000 0.295 40 R C -1.325 174.960 176.300 -0.025 0.000 0.963 40 R CA -0.691 55.398 56.100 -0.018 0.000 0.883 40 R CB 2.039 32.328 30.300 -0.017 0.000 1.171 40 R HN 0.455 nan 8.270 nan 0.000 0.450 41 V N 4.965 124.861 119.914 -0.030 0.000 2.483 41 V HA 0.441 4.559 4.120 -0.004 0.000 0.297 41 V C -0.244 175.820 176.094 -0.051 0.000 1.027 41 V CA -0.805 61.471 62.300 -0.041 0.000 0.855 41 V CB 2.099 33.900 31.823 -0.037 0.000 0.995 41 V HN 0.470 nan 8.190 nan 0.000 0.424 42 L N 5.617 126.796 121.223 -0.073 0.000 2.295 42 L HA 0.660 4.997 4.340 -0.004 0.000 0.285 42 L C -0.519 176.280 176.870 -0.118 0.000 1.035 42 L CA -0.543 54.244 54.840 -0.089 0.000 0.806 42 L CB 1.585 43.584 42.059 -0.101 0.000 1.214 42 L HN 0.426 nan 8.230 nan 0.000 0.426 43 I N 2.314 122.825 120.570 -0.098 0.000 2.331 43 I HA 0.227 4.395 4.170 -0.004 0.000 0.292 43 I C -0.037 176.015 176.117 -0.109 0.000 0.998 43 I CA -0.018 61.220 61.300 -0.104 0.000 1.267 43 I CB 1.749 39.710 38.000 -0.065 0.000 1.386 43 I HN 0.605 nan 8.210 nan 0.000 0.476 44 T N 5.577 120.043 114.554 -0.146 0.000 2.853 44 T HA 0.220 4.567 4.350 -0.004 0.000 0.317 44 T C -0.216 174.485 174.700 0.001 0.000 1.059 44 T CA -0.482 61.571 62.100 -0.079 0.000 0.954 44 T CB 0.506 69.297 68.868 -0.128 0.000 0.994 44 T HN 0.524 nan 8.240 nan 0.000 0.479 45 E N 4.325 124.530 120.200 0.008 0.000 2.231 45 E HA 0.614 4.962 4.350 -0.004 0.000 0.277 45 E C -0.354 176.262 176.600 0.027 0.000 0.999 45 E CA -0.725 55.681 56.400 0.011 0.000 0.827 45 E CB 0.738 30.431 29.700 -0.011 0.000 1.101 45 E HN 0.662 nan 8.360 nan 0.000 0.393 46 M N 1.901 121.513 119.600 0.020 0.000 2.575 46 M HA 0.607 5.084 4.480 -0.004 0.000 0.284 46 M C -2.800 173.460 176.300 -0.067 0.000 1.253 46 M CA -2.448 52.850 55.300 -0.004 0.000 0.861 46 M CB 2.168 34.840 32.600 0.121 0.000 1.733 46 M HN 0.095 nan 8.290 nan 0.000 0.462 47 P HA 0.120 nan 4.420 nan 0.000 0.269 47 P C -0.228 177.048 177.300 -0.040 0.000 1.215 47 P CA -0.100 62.898 63.100 -0.171 0.000 0.780 47 P CB 0.649 32.168 31.700 -0.301 0.000 0.898 48 K N 1.964 122.365 120.400 0.002 0.000 2.211 48 K HA -0.154 4.164 4.320 -0.004 0.000 0.204 48 K C 1.242 177.919 176.600 0.127 0.000 1.047 48 K CA 1.264 57.590 56.287 0.065 0.000 0.935 48 K CB -0.178 32.348 32.500 0.043 0.000 0.728 48 K HN 0.513 nan 8.250 nan 0.000 0.452 49 N N -0.597 118.170 118.700 0.111 0.000 2.314 49 N HA -0.079 4.658 4.740 -0.004 0.000 0.200 49 N C 0.266 175.939 175.510 0.272 0.000 1.135 49 N CA 0.416 53.558 53.050 0.153 0.000 0.835 49 N CB 0.076 38.633 38.487 0.116 0.000 0.989 49 N HN 0.162 nan 8.380 nan 0.000 0.478 50 H N -0.787 118.339 119.070 0.094 0.000 2.551 50 H HA 0.314 4.867 4.556 -0.006 0.000 0.271 50 H C -1.164 174.255 175.328 0.151 0.000 0.984 50 H CA -0.580 55.524 56.048 0.093 0.000 1.164 50 H CB -0.035 29.781 29.762 0.090 0.000 1.437 50 H HN 0.164 nan 8.280 nan 0.000 0.550 51 F N 1.039 121.054 119.950 0.109 0.000 2.388 51 F HA 0.577 5.096 4.527 -0.013 0.000 0.358 51 F C 0.529 176.345 175.800 0.027 0.000 1.122 51 F CA -1.166 56.864 58.000 0.051 0.000 1.056 51 F CB 1.122 40.146 39.000 0.040 0.000 1.155 51 F HN -0.018 nan 8.300 nan 0.000 0.461 52 G N 7.242 115.649 108.800 -0.654 0.000 2.368 52 G HA2 0.590 4.547 3.960 -0.004 0.000 0.320 52 G HA3 0.590 4.547 3.960 -0.004 0.000 0.320 52 G C -1.228 173.292 174.900 -0.633 0.000 1.158 52 G CA -0.577 44.243 45.100 -0.466 0.000 0.912 52 G HN 0.625 nan 8.290 nan 0.000 0.456 53 I N 1.990 122.349 120.570 -0.351 0.000 2.382 53 I HA 0.412 4.579 4.170 -0.004 0.000 0.286 53 I C 1.091 177.138 176.117 -0.118 0.000 1.002 53 I CA -0.477 60.692 61.300 -0.219 0.000 1.135 53 I CB 1.880 39.839 38.000 -0.068 0.000 1.288 53 I HN 0.774 nan 8.210 nan 0.000 0.448 54 G N 4.327 113.066 108.800 -0.102 0.000 2.283 54 G HA2 -0.122 3.836 3.960 -0.004 0.000 0.280 54 G HA3 -0.122 3.836 3.960 -0.004 0.000 0.280 54 G C 0.976 175.837 174.900 -0.064 0.000 1.029 54 G CA 0.652 45.711 45.100 -0.067 0.000 0.840 54 G HN 1.569 nan 8.290 nan 0.000 0.505 55 G N -2.032 106.719 108.800 -0.082 0.000 2.175 55 G HA2 -0.181 3.776 3.960 -0.004 0.000 0.244 55 G HA3 -0.181 3.776 3.960 -0.004 0.000 0.244 55 G C -0.079 174.785 174.900 -0.060 0.000 0.982 55 G CA 0.675 45.735 45.100 -0.068 0.000 0.641 55 G HN 0.938 nan 8.290 nan 0.000 0.527 56 E N 0.855 121.016 120.200 -0.064 0.000 2.222 56 E HA 0.423 4.770 4.350 -0.004 0.000 0.267 56 E C -2.699 173.872 176.600 -0.048 0.000 0.884 56 E CA -1.923 54.450 56.400 -0.044 0.000 0.764 56 E CB 2.421 32.106 29.700 -0.026 0.000 1.169 56 E HN 0.062 nan 8.360 nan 0.000 0.413 57 P HA -0.018 nan 4.420 nan 0.000 0.264 57 P C 0.394 177.715 177.300 0.036 0.000 1.193 57 P CA 0.252 63.358 63.100 0.010 0.000 0.763 57 P CB 0.609 32.328 31.700 0.031 0.000 0.810 58 A N 3.714 126.585 122.820 0.084 0.000 1.948 58 A HA -0.235 4.082 4.320 -0.004 0.000 0.220 58 A C 2.183 179.827 177.584 0.099 0.000 1.177 58 A CA 2.401 54.526 52.037 0.146 0.000 0.636 58 A CB -1.649 17.534 19.000 0.305 0.000 0.815 58 A HN 0.622 nan 8.150 nan 0.000 0.449 59 S N -1.377 114.372 115.700 0.082 0.000 2.442 59 S HA -0.050 4.417 4.470 -0.004 0.000 0.236 59 S C 0.753 175.377 174.600 0.040 0.000 1.007 59 S CA 0.979 59.212 58.200 0.056 0.000 0.965 59 S CB -0.309 62.922 63.200 0.052 0.000 0.773 59 S HN 0.571 nan 8.310 nan 0.000 0.504 60 K N 0.000 120.422 120.400 0.037 0.000 0.000 60 K HA 0.000 4.317 4.320 -0.004 0.000 0.000 60 K CA 0.000 56.302 56.287 0.025 0.000 0.000 60 K CB 0.000 32.514 32.500 0.023 0.000 0.000 60 K HN 0.000 nan 8.250 nan 0.000 0.000