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 3o27_1_A DATA FIRST_RESID 4 DATA SEQUENCE GIRKLVVLNP RAYXXXXXHT TFYLLIPKDI AEALDIKPDD TFILNMEQKD DATA SEQUENCE GDIVLSYKRV KELKI 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.902 174.900 0.003 0.000 0.946 4 G CA 0.000 45.102 45.100 0.003 0.000 0.502 5 I N 0.361 120.933 120.570 0.004 0.000 2.841 5 I HA 0.797 4.968 4.170 0.000 0.000 0.298 5 I C -1.663 174.457 176.117 0.004 0.000 1.304 5 I CA -1.324 59.979 61.300 0.004 0.000 1.019 5 I CB 1.953 39.955 38.000 0.003 0.000 1.282 5 I HN 0.239 nan 8.210 nan 0.000 0.432 6 R N 4.753 125.256 120.500 0.004 0.000 2.629 6 R HA 0.522 4.862 4.340 0.000 0.000 0.266 6 R C -1.791 174.512 176.300 0.005 0.000 1.051 6 R CA -1.233 54.870 56.100 0.005 0.000 0.895 6 R CB 1.680 31.984 30.300 0.006 0.000 1.246 6 R HN 0.389 nan 8.270 nan 0.000 0.459 7 K N 1.433 121.836 120.400 0.005 0.000 2.143 7 K HA 0.430 4.751 4.320 0.000 0.000 0.272 7 K C -0.991 175.612 176.600 0.006 0.000 1.001 7 K CA -0.860 55.430 56.287 0.005 0.000 0.915 7 K CB 1.251 33.753 32.500 0.004 0.000 1.047 7 K HN 0.358 nan 8.250 nan 0.000 0.458 8 L N 2.888 124.114 121.223 0.005 0.000 2.410 8 L HA 0.400 4.740 4.340 0.000 0.000 0.270 8 L C -1.300 175.573 176.870 0.005 0.000 0.983 8 L CA -0.829 54.015 54.840 0.006 0.000 0.822 8 L CB 1.938 44.000 42.059 0.006 0.000 1.285 8 L HN 0.400 nan 8.230 nan 0.000 0.409 9 V N 6.244 126.162 119.914 0.005 0.000 2.439 9 V HA 0.729 4.850 4.120 0.000 0.000 0.282 9 V C -0.853 175.244 176.094 0.005 0.000 1.039 9 V CA -0.236 62.066 62.300 0.004 0.000 0.913 9 V CB 1.729 33.553 31.823 0.001 0.000 0.983 9 V HN 0.621 nan 8.190 nan 0.000 0.460 10 V N 7.331 127.248 119.914 0.006 0.000 2.630 10 V HA 0.642 4.762 4.120 0.000 0.000 0.305 10 V C 0.077 176.176 176.094 0.009 0.000 1.046 10 V CA -0.503 61.802 62.300 0.008 0.000 0.934 10 V CB 1.434 33.261 31.823 0.007 0.000 1.003 10 V HN 0.892 nan 8.190 nan 0.000 0.451 11 L N 2.864 124.095 121.223 0.013 0.000 2.397 11 L HA 0.621 4.961 4.340 0.000 0.000 0.251 11 L C -0.751 176.135 176.870 0.026 0.000 1.064 11 L CA -0.688 54.163 54.840 0.018 0.000 0.859 11 L CB 2.505 44.574 42.059 0.018 0.000 1.468 11 L HN 0.598 nan 8.230 nan 0.000 0.411 12 N N -0.376 118.347 118.700 0.039 0.000 2.229 12 N HA 0.549 5.289 4.740 0.000 0.000 0.298 12 N C -2.695 172.869 175.510 0.089 0.000 1.114 12 N CA -1.330 51.753 53.050 0.056 0.000 0.776 12 N CB 2.367 40.890 38.487 0.059 0.000 1.501 12 N HN 0.343 nan 8.380 nan 0.000 0.474 13 P HA 0.124 nan 4.420 nan 0.000 0.269 13 P C -0.885 176.571 177.300 0.260 0.000 1.215 13 P CA -0.152 63.077 63.100 0.215 0.000 0.780 13 P CB 0.636 32.490 31.700 0.257 0.000 0.898 14 R N 1.774 122.433 120.500 0.265 0.000 2.215 14 R HA 0.617 4.958 4.340 0.000 0.000 0.336 14 R C -0.605 175.811 176.300 0.194 0.000 0.996 14 R CA -0.256 55.960 56.100 0.193 0.000 0.847 14 R CB -0.007 30.376 30.300 0.139 0.000 1.127 14 R HN 0.562 nan 8.270 nan 0.000 0.465 15 A N 4.189 127.045 122.820 0.060 0.000 2.279 15 A HA 0.486 4.806 4.320 0.000 0.000 0.303 15 A C -1.269 176.332 177.584 0.028 0.000 1.108 15 A CA -0.376 51.551 52.037 -0.184 0.000 0.830 15 A CB 0.473 19.297 19.000 -0.294 0.000 1.106 15 A HN 0.826 nan 8.150 nan 0.000 0.493 23 T N 2.551 117.142 114.554 0.062 0.000 2.758 23 T HA 0.461 4.812 4.350 0.000 0.000 0.285 23 T C -0.112 174.456 174.700 -0.221 0.000 0.981 23 T CA -0.372 61.640 62.100 -0.147 0.000 0.965 23 T CB 0.911 69.658 68.868 -0.201 0.000 0.927 23 T HN 0.318 nan 8.240 nan 0.000 0.448 24 T N 3.929 118.315 114.554 -0.280 0.000 2.829 24 T HA 0.604 4.954 4.350 0.000 0.000 0.282 24 T C -0.575 173.899 174.700 -0.377 0.000 0.990 24 T CA -0.359 61.616 62.100 -0.208 0.000 1.028 24 T CB 0.326 69.154 68.868 -0.066 0.000 0.951 24 T HN 0.328 nan 8.240 nan 0.000 0.460 25 F N 1.722 121.582 119.950 -0.150 0.000 2.508 25 F HA 0.658 5.185 4.527 0.000 0.000 0.325 25 F C -0.383 175.246 175.800 -0.284 0.000 1.090 25 F CA -0.891 57.060 58.000 -0.082 0.000 0.945 25 F CB 1.437 40.420 39.000 -0.029 0.000 1.156 25 F HN 0.502 nan 8.300 nan 0.000 0.463 26 Y N 1.389 121.817 120.300 0.213 0.000 2.634 26 Y HA 0.748 5.299 4.550 0.000 0.000 0.340 26 Y C -0.911 175.028 175.900 0.064 0.000 1.058 26 Y CA -1.198 56.961 58.100 0.098 0.000 1.081 26 Y CB 1.942 40.424 38.460 0.037 0.000 1.295 26 Y HN 0.265 nan 8.280 nan 0.000 0.487 27 L N 2.607 123.925 121.223 0.158 0.000 2.409 27 L HA 0.399 4.739 4.340 0.000 0.000 0.272 27 L C -1.090 175.763 176.870 -0.028 0.000 0.980 27 L CA -0.984 53.879 54.840 0.038 0.000 0.826 27 L CB 1.864 43.904 42.059 -0.032 0.000 1.268 27 L HN 0.434 nan 8.230 nan 0.000 0.407 28 L N 4.626 125.838 121.223 -0.018 0.000 2.461 28 L HA 0.346 4.687 4.340 0.000 0.000 0.272 28 L C -0.485 176.337 176.870 -0.079 0.000 1.197 28 L CA 0.692 55.504 54.840 -0.047 0.000 0.836 28 L CB 0.488 42.530 42.059 -0.028 0.000 1.105 28 L HN 0.384 nan 8.230 nan 0.000 0.477 29 I N 5.360 125.878 120.570 -0.087 0.000 2.390 29 I HA 0.313 4.483 4.170 0.000 0.000 0.283 29 I C -2.025 174.061 176.117 -0.052 0.000 1.016 29 I CA -1.845 59.402 61.300 -0.089 0.000 1.151 29 I CB 1.057 38.990 38.000 -0.112 0.000 1.293 29 I HN 0.558 nan 8.210 nan 0.000 0.458 30 P HA -0.072 nan 4.420 nan 0.000 0.263 30 P C 0.779 178.068 177.300 -0.018 0.000 1.168 30 P CA 0.246 63.333 63.100 -0.023 0.000 0.759 30 P CB 0.800 32.491 31.700 -0.015 0.000 0.782 31 K N 3.376 123.766 120.400 -0.017 0.000 1.990 31 K HA -0.291 4.029 4.320 0.000 0.000 0.225 31 K C 1.537 178.133 176.600 -0.007 0.000 1.053 31 K CA 2.477 58.756 56.287 -0.013 0.000 0.982 31 K CB -0.503 31.990 32.500 -0.013 0.000 0.734 31 K HN 0.610 nan 8.250 nan 0.000 0.448 32 D N 0.628 121.025 120.400 -0.004 0.000 2.149 32 D HA -0.240 4.400 4.640 0.000 0.000 0.194 32 D C 2.012 178.314 176.300 0.004 0.000 1.001 32 D CA 1.720 55.720 54.000 -0.000 0.000 0.849 32 D CB -0.701 40.099 40.800 0.000 0.000 0.939 32 D HN 0.454 nan 8.370 nan 0.000 0.449 33 I N 0.986 121.557 120.570 0.003 0.000 2.252 33 I HA -0.183 3.988 4.170 0.000 0.000 0.245 33 I C 2.747 178.873 176.117 0.014 0.000 1.102 33 I CA 1.049 62.354 61.300 0.009 0.000 1.385 33 I CB -0.361 37.642 38.000 0.005 0.000 1.064 33 I HN 0.040 nan 8.210 nan 0.000 0.414 34 A N 0.257 123.082 122.820 0.008 0.000 1.978 34 A HA -0.277 4.043 4.320 0.000 0.000 0.220 34 A C 2.281 179.878 177.584 0.021 0.000 1.170 34 A CA 2.024 54.071 52.037 0.016 0.000 0.636 34 A CB -0.595 18.407 19.000 0.004 0.000 0.810 34 A HN 0.522 nan 8.150 nan 0.000 0.448 35 E N -0.396 119.812 120.200 0.014 0.000 2.107 35 E HA 0.001 4.352 4.350 0.000 0.000 0.191 35 E C 2.102 178.712 176.600 0.016 0.000 0.982 35 E CA 0.762 57.170 56.400 0.013 0.000 0.809 35 E CB -0.213 29.491 29.700 0.007 0.000 0.756 35 E HN 0.547 nan 8.360 nan 0.000 0.459 36 A N 0.916 123.747 122.820 0.018 0.000 1.877 36 A HA -0.100 4.221 4.320 0.000 0.000 0.216 36 A C 1.949 179.549 177.584 0.026 0.000 1.186 36 A CA 1.041 53.090 52.037 0.019 0.000 0.620 36 A CB -0.428 18.583 19.000 0.019 0.000 0.822 36 A HN 0.308 nan 8.150 nan 0.000 0.443 37 L N -0.539 120.705 121.223 0.036 0.000 2.629 37 L HA 0.116 4.456 4.340 0.000 0.000 0.230 37 L C 0.093 176.991 176.870 0.046 0.000 1.151 37 L CA 0.030 54.898 54.840 0.046 0.000 0.924 37 L CB -0.562 41.539 42.059 0.070 0.000 1.137 37 L HN 0.349 nan 8.230 nan 0.000 0.457 38 D N 2.072 122.494 120.400 0.036 0.000 2.980 38 D HA -0.219 4.422 4.640 0.000 0.000 0.218 38 D C -0.071 176.258 176.300 0.048 0.000 1.225 38 D CA 0.392 54.411 54.000 0.033 0.000 0.804 38 D CB -0.244 40.570 40.800 0.022 0.000 0.906 38 D HN -0.001 nan 8.370 nan 0.000 0.396 39 I N 2.640 123.248 120.570 0.064 0.000 2.471 39 I HA 0.089 4.259 4.170 0.000 0.000 0.286 39 I C 1.046 177.207 176.117 0.073 0.000 1.079 39 I CA 0.130 61.490 61.300 0.099 0.000 1.398 39 I CB 0.856 38.923 38.000 0.112 0.000 1.403 39 I HN 0.099 nan 8.210 nan 0.000 0.530 40 K N 8.882 129.328 120.400 0.077 0.000 2.207 40 K HA 0.372 4.692 4.320 0.000 0.000 0.255 40 K C -1.681 174.964 176.600 0.075 0.000 0.941 40 K CA -1.733 54.587 56.287 0.055 0.000 0.825 40 K CB 1.837 34.358 32.500 0.034 0.000 1.119 40 K HN 0.230 nan 8.250 nan 0.000 0.430 41 P HA -0.204 nan 4.420 nan 0.000 0.222 41 P C 0.355 177.699 177.300 0.073 0.000 1.142 41 P CA 1.385 64.523 63.100 0.063 0.000 0.788 41 P CB 0.284 32.006 31.700 0.036 0.000 0.767 42 D N -1.625 118.810 120.400 0.057 0.000 2.339 42 D HA -0.014 4.626 4.640 0.000 0.000 0.217 42 D C 0.110 176.435 176.300 0.042 0.000 1.050 42 D CA -0.160 53.868 54.000 0.047 0.000 0.856 42 D CB -0.569 40.246 40.800 0.026 0.000 0.922 42 D HN 0.023 nan 8.370 nan 0.000 0.518 43 D N 1.111 121.549 120.400 0.064 0.000 2.443 43 D HA 0.086 4.726 4.640 0.000 0.000 0.239 43 D C -0.155 176.141 176.300 -0.006 0.000 1.136 43 D CA 0.712 54.706 54.000 -0.008 0.000 0.879 43 D CB 1.186 42.016 40.800 0.050 0.000 1.195 43 D HN -0.037 nan 8.370 nan 0.000 0.443 44 T N 2.790 117.227 114.554 -0.193 0.000 2.779 44 T HA 0.455 4.806 4.350 0.000 0.000 0.280 44 T C -0.352 174.188 174.700 -0.267 0.000 0.987 44 T CA -0.457 61.586 62.100 -0.096 0.000 0.966 44 T CB 0.300 69.131 68.868 -0.061 0.000 0.933 44 T HN 0.084 nan 8.240 nan 0.000 0.442 45 F N 2.803 122.803 119.950 0.083 0.000 2.551 45 F HA 0.638 5.166 4.527 0.000 0.000 0.316 45 F C 0.239 176.103 175.800 0.107 0.000 1.089 45 F CA -1.538 56.531 58.000 0.115 0.000 0.915 45 F CB 1.384 40.500 39.000 0.194 0.000 1.186 45 F HN 0.444 nan 8.300 nan 0.000 0.456 46 I N 1.742 122.466 120.570 0.257 0.000 2.441 46 I HA 0.690 4.860 4.170 0.000 0.000 0.295 46 I C -1.415 174.749 176.117 0.078 0.000 0.994 46 I CA -1.098 60.282 61.300 0.133 0.000 1.144 46 I CB 1.863 39.901 38.000 0.064 0.000 1.314 46 I HN 0.444 nan 8.210 nan 0.000 0.445 47 L N 6.137 127.336 121.223 -0.039 0.000 2.295 47 L HA 0.585 4.925 4.340 0.000 0.000 0.285 47 L C -0.989 175.767 176.870 -0.190 0.000 1.035 47 L CA 0.161 54.837 54.840 -0.273 0.000 0.806 47 L CB 1.150 42.928 42.059 -0.468 0.000 1.214 47 L HN 0.647 nan 8.230 nan 0.000 0.426 48 N N 5.134 123.714 118.700 -0.200 0.000 2.284 48 N HA 0.456 5.196 4.740 0.000 0.000 0.300 48 N C -1.126 174.306 175.510 -0.130 0.000 1.047 48 N CA -0.453 52.524 53.050 -0.122 0.000 0.821 48 N CB 2.227 40.673 38.487 -0.069 0.000 1.337 48 N HN 0.661 nan 8.380 nan 0.000 0.482 49 M N 2.012 121.555 119.600 -0.096 0.000 2.146 49 M HA 0.227 4.708 4.480 0.000 0.000 0.352 49 M C 0.144 176.410 176.300 -0.057 0.000 1.343 49 M CA 0.306 55.558 55.300 -0.081 0.000 1.115 49 M CB 0.659 33.220 32.600 -0.064 0.000 1.657 49 M HN 0.280 nan 8.290 nan 0.000 0.471 50 E N 1.778 121.948 120.200 -0.050 0.000 2.431 50 E HA 0.533 4.883 4.350 0.000 0.000 0.268 50 E C -1.170 175.414 176.600 -0.027 0.000 0.953 50 E CA -1.020 55.360 56.400 -0.033 0.000 0.810 50 E CB 2.545 32.228 29.700 -0.027 0.000 1.369 50 E HN 0.424 nan 8.360 nan 0.000 0.440 51 Q N 1.302 121.090 119.800 -0.020 0.000 2.377 51 Q HA 0.317 4.657 4.340 0.000 0.000 0.279 51 Q C -1.816 174.177 176.000 -0.011 0.000 1.049 51 Q CA -0.639 55.154 55.803 -0.017 0.000 0.825 51 Q CB 2.314 31.041 28.738 -0.018 0.000 1.401 51 Q HN 0.321 nan 8.270 nan 0.000 0.404 52 K N 2.417 122.811 120.400 -0.009 0.000 2.535 52 K HA 0.236 4.556 4.320 0.000 0.000 0.250 52 K C -1.335 175.262 176.600 -0.006 0.000 0.948 52 K CA -0.217 56.067 56.287 -0.006 0.000 0.796 52 K CB 1.037 33.535 32.500 -0.003 0.000 1.216 52 K HN 0.787 nan 8.250 nan 0.000 0.432 53 D N 2.711 123.108 120.400 -0.005 0.000 2.720 53 D HA -0.226 4.414 4.640 0.000 0.000 0.229 53 D C 0.759 177.055 176.300 -0.007 0.000 1.198 53 D CA 1.746 55.742 54.000 -0.005 0.000 0.639 53 D CB -0.925 39.873 40.800 -0.004 0.000 1.003 53 D HN 1.024 nan 8.370 nan 0.000 0.411 54 G N -0.145 108.650 108.800 -0.009 0.000 2.189 54 G HA2 -0.334 3.626 3.960 0.000 0.000 0.267 54 G HA3 -0.334 3.626 3.960 0.000 0.000 0.267 54 G C -0.063 174.830 174.900 -0.012 0.000 0.975 54 G CA 0.481 45.575 45.100 -0.011 0.000 0.644 54 G HN 0.496 nan 8.290 nan 0.000 0.537 55 D N 0.660 121.053 120.400 -0.011 0.000 2.329 55 D HA 0.521 5.162 4.640 0.000 0.000 0.232 55 D C 1.166 177.458 176.300 -0.015 0.000 1.088 55 D CA -0.531 53.462 54.000 -0.012 0.000 0.835 55 D CB 0.788 41.583 40.800 -0.008 0.000 1.078 55 D HN 0.656 nan 8.370 nan 0.000 0.495 56 I N -0.002 120.556 120.570 -0.020 0.000 2.692 56 I HA 0.338 4.508 4.170 0.000 0.000 0.284 56 I C -0.549 175.556 176.117 -0.020 0.000 1.159 56 I CA -0.248 61.037 61.300 -0.024 0.000 1.423 56 I CB 0.595 38.575 38.000 -0.033 0.000 1.380 56 I HN -0.065 nan 8.210 nan 0.000 0.580 57 V N 6.604 126.505 119.914 -0.023 0.000 2.656 57 V HA 0.435 4.555 4.120 0.000 0.000 0.307 57 V C -0.118 175.954 176.094 -0.037 0.000 1.051 57 V CA -0.605 61.685 62.300 -0.017 0.000 0.893 57 V CB 1.708 33.524 31.823 -0.010 0.000 0.999 57 V HN 0.615 nan 8.190 nan 0.000 0.426 58 L N 3.488 124.694 121.223 -0.028 0.000 2.324 58 L HA 0.470 4.810 4.340 0.000 0.000 0.274 58 L C 0.001 176.810 176.870 -0.101 0.000 1.012 58 L CA -0.101 54.677 54.840 -0.103 0.000 0.859 58 L CB 1.535 43.565 42.059 -0.049 0.000 1.224 58 L HN 0.599 nan 8.230 nan 0.000 0.429 59 S N 2.269 117.882 115.700 -0.144 0.000 2.430 59 S HA 0.425 4.895 4.470 0.000 0.000 0.289 59 S C -0.682 173.843 174.600 -0.124 0.000 1.143 59 S CA -0.367 57.802 58.200 -0.051 0.000 1.067 59 S CB 0.247 63.438 63.200 -0.016 0.000 0.964 59 S HN 0.237 nan 8.310 nan 0.000 0.485 60 Y N 2.409 122.734 120.300 0.042 0.000 2.504 60 Y HA 0.318 4.868 4.550 0.000 0.000 0.339 60 Y C 0.567 176.626 175.900 0.266 0.000 0.974 60 Y CA -0.497 57.658 58.100 0.091 0.000 1.232 60 Y CB 0.601 38.998 38.460 -0.105 0.000 1.108 60 Y HN 0.487 nan 8.280 nan 0.000 0.509 61 K N 4.021 124.632 120.400 0.352 0.000 2.234 61 K HA 0.309 4.629 4.320 0.000 0.000 0.282 61 K C -0.150 176.608 176.600 0.264 0.000 1.039 61 K CA -0.769 55.686 56.287 0.280 0.000 0.928 61 K CB 0.723 33.297 32.500 0.123 0.000 1.039 61 K HN 0.613 nan 8.250 nan 0.000 0.470 62 R N 3.959 124.495 120.500 0.060 0.000 2.216 62 R HA 0.212 4.553 4.340 0.000 0.000 0.332 62 R C -1.331 174.823 176.300 -0.243 0.000 1.056 62 R CA -0.428 55.390 56.100 -0.470 0.000 0.901 62 R CB 0.659 30.632 30.300 -0.546 0.000 1.039 62 R HN 0.332 nan 8.270 nan 0.000 0.456 63 V N 6.396 126.168 119.914 -0.237 0.000 2.349 63 V HA 0.120 4.240 4.120 0.000 0.000 0.284 63 V C 1.269 177.286 176.094 -0.128 0.000 1.014 63 V CA -0.718 61.508 62.300 -0.124 0.000 0.826 63 V CB 1.203 32.988 31.823 -0.064 0.000 1.009 63 V HN 0.875 nan 8.190 nan 0.000 0.431 64 K N 3.395 123.729 120.400 -0.109 0.000 2.074 64 K HA -0.201 4.119 4.320 0.000 0.000 0.209 64 K C 1.688 178.254 176.600 -0.057 0.000 1.048 64 K CA 2.177 58.412 56.287 -0.087 0.000 0.926 64 K CB 0.185 32.646 32.500 -0.065 0.000 0.713 64 K HN 0.804 nan 8.250 nan 0.000 0.444 65 E N 0.552 120.726 120.200 -0.044 0.000 2.219 65 E HA -0.209 4.141 4.350 0.000 0.000 0.198 65 E C 1.708 178.293 176.600 -0.025 0.000 0.998 65 E CA 1.136 57.519 56.400 -0.028 0.000 0.818 65 E CB -0.175 29.512 29.700 -0.021 0.000 0.741 65 E HN 0.414 nan 8.360 nan 0.000 0.477 66 L N 0.630 121.834 121.223 -0.032 0.000 2.599 66 L HA 0.063 4.403 4.340 0.000 0.000 0.230 66 L C 0.910 177.770 176.870 -0.017 0.000 1.141 66 L CA 0.144 54.972 54.840 -0.020 0.000 0.877 66 L CB -0.268 41.781 42.059 -0.017 0.000 1.009 66 L HN -0.070 nan 8.230 nan 0.000 0.447 67 K N 1.737 122.120 120.400 -0.027 0.000 2.355 67 K HA 0.332 4.652 4.320 0.000 0.000 0.270 67 K C -0.097 176.499 176.600 -0.006 0.000 1.003 67 K CA 0.084 56.360 56.287 -0.018 0.000 0.957 67 K CB 0.900 33.385 32.500 -0.027 0.000 0.939 67 K HN 0.119 nan 8.250 nan 0.000 0.482 68 I N 0.000 120.571 120.570 0.002 0.000 0.000 68 I HA 0.000 4.170 4.170 0.000 0.000 0.000 68 I CA 0.000 61.303 61.300 0.006 0.000 0.000 68 I CB 0.000 38.006 38.000 0.010 0.000 0.000 68 I HN 0.000 nan 8.210 nan 0.000 0.000