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 1swf_1_D DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESXXXXXXS RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK VXXXXXXXXX S 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.508 177.584 -0.127 0.000 1.274 13 A CA 0.000 52.072 52.037 0.059 0.000 0.836 13 A CB 0.000 19.131 19.000 0.218 0.000 0.831 14 E N 1.173 121.369 120.200 -0.008 0.000 2.072 14 E HA 0.040 4.393 4.350 0.004 0.000 0.191 14 E C 1.821 178.348 176.600 -0.121 0.000 0.985 14 E CA 1.894 58.252 56.400 -0.070 0.000 0.801 14 E CB -0.195 29.546 29.700 0.067 0.000 0.750 14 E HN 0.657 nan 8.360 nan 0.000 0.452 15 A N 0.386 123.167 122.820 -0.064 0.000 2.021 15 A HA 0.154 4.477 4.320 0.004 0.000 0.216 15 A C 2.325 179.858 177.584 -0.085 0.000 1.163 15 A CA 1.014 53.014 52.037 -0.061 0.000 0.676 15 A CB -0.696 18.292 19.000 -0.020 0.000 0.818 15 A HN 0.427 nan 8.150 nan 0.000 0.453 16 G N 0.071 108.801 108.800 -0.118 0.000 2.403 16 G HA2 -0.084 3.878 3.960 0.004 0.000 0.216 16 G HA3 -0.084 3.878 3.960 0.004 0.000 0.216 16 G C 1.478 176.215 174.900 -0.272 0.000 1.154 16 G CA 0.991 46.025 45.100 -0.110 0.000 0.784 16 G HN 0.439 nan 8.290 nan 0.000 0.538 17 I N 0.908 121.160 120.570 -0.529 0.000 2.286 17 I HA -0.059 4.114 4.170 0.004 0.000 0.245 17 I C 1.139 177.275 176.117 0.032 0.000 1.104 17 I CA 0.441 61.544 61.300 -0.327 0.000 1.397 17 I CB -0.458 37.193 38.000 -0.582 0.000 1.072 17 I HN -0.058 nan 8.210 nan 0.000 0.417 18 T N 1.828 116.322 114.554 -0.099 0.000 2.831 18 T HA 0.381 4.733 4.350 0.004 0.000 0.291 18 T C 0.284 174.964 174.700 -0.034 0.000 0.981 18 T CA 0.870 62.936 62.100 -0.056 0.000 1.174 18 T CB 0.309 69.126 68.868 -0.086 0.000 0.929 18 T HN 0.694 nan 8.240 nan 0.000 0.532 19 G N 2.964 111.751 108.800 -0.022 0.000 2.332 19 G HA2 0.235 4.197 3.960 0.004 0.000 0.265 19 G HA3 0.235 4.197 3.960 0.004 0.000 0.265 19 G C -0.948 173.865 174.900 -0.145 0.000 1.329 19 G CA -0.873 44.147 45.100 -0.133 0.000 0.949 19 G HN 0.646 nan 8.290 nan 0.000 0.476 20 T N 0.729 115.096 114.554 -0.312 0.000 2.797 20 T HA 0.649 5.002 4.350 0.004 0.000 0.279 20 T C -1.246 173.208 174.700 -0.410 0.000 0.991 20 T CA 0.124 62.070 62.100 -0.256 0.000 0.979 20 T CB 0.932 69.705 68.868 -0.159 0.000 0.943 20 T HN 0.485 nan 8.240 nan 0.000 0.444 21 W N 2.594 123.612 121.300 -0.470 0.000 2.962 21 W HA 0.674 5.335 4.660 0.003 0.000 0.341 21 W C -0.929 175.492 176.519 -0.162 0.000 1.155 21 W CA -1.047 56.038 57.345 -0.434 0.000 1.165 21 W CB 1.066 30.017 29.460 -0.849 0.000 1.435 21 W HN 0.723 nan 8.180 nan 0.000 0.546 22 Y N -0.019 120.415 120.300 0.225 0.000 2.615 22 Y HA 0.701 5.254 4.550 0.004 0.000 0.341 22 Y C -0.413 175.664 175.900 0.295 0.000 1.089 22 Y CA -1.625 56.611 58.100 0.226 0.000 1.049 22 Y CB 0.690 39.198 38.460 0.080 0.000 1.296 22 Y HN 0.466 nan 8.280 nan 0.000 0.470 23 N N -0.215 118.642 118.700 0.261 0.000 2.879 23 N HA 0.166 4.908 4.740 0.004 0.000 0.329 23 N C 0.805 176.376 175.510 0.102 0.000 1.337 23 N CA -0.313 52.715 53.050 -0.036 0.000 0.844 23 N CB 0.087 38.406 38.487 -0.279 0.000 1.236 23 N HN 0.843 nan 8.380 nan 0.000 0.601 24 Q N -0.109 119.710 119.800 0.032 0.000 2.045 24 Q HA -0.111 4.231 4.340 0.004 0.000 0.206 24 Q C 1.510 177.571 176.000 0.101 0.000 0.991 24 Q CA 1.608 57.458 55.803 0.078 0.000 0.851 24 Q CB -0.854 27.917 28.738 0.055 0.000 0.911 24 Q HN 0.639 nan 8.270 nan 0.000 0.418 25 L N 0.759 122.039 121.223 0.094 0.000 2.675 25 L HA 0.169 4.512 4.340 0.004 0.000 0.239 25 L C 0.945 177.881 176.870 0.109 0.000 1.151 25 L CA 0.403 55.299 54.840 0.092 0.000 0.905 25 L CB -0.511 41.599 42.059 0.085 0.000 1.057 25 L HN 0.571 nan 8.230 nan 0.000 0.435 26 G N -0.340 108.548 108.800 0.146 0.000 2.176 26 G HA2 -0.264 3.699 3.960 0.004 0.000 0.252 26 G HA3 -0.264 3.699 3.960 0.004 0.000 0.252 26 G C 0.214 175.198 174.900 0.139 0.000 1.024 26 G CA 0.302 45.484 45.100 0.137 0.000 0.755 26 G HN 0.347 nan 8.290 nan 0.000 0.507 27 S N -0.571 115.240 115.700 0.184 0.000 2.632 27 S HA 0.770 5.243 4.470 0.004 0.000 0.271 27 S C 0.358 175.040 174.600 0.136 0.000 1.260 27 S CA 0.079 58.372 58.200 0.155 0.000 1.010 27 S CB 1.797 65.153 63.200 0.260 0.000 0.965 27 S HN 0.413 nan 8.310 nan 0.000 0.534 28 T N 2.418 116.949 114.554 -0.039 0.000 2.893 28 T HA 0.684 5.036 4.350 0.004 0.000 0.293 28 T C -1.250 173.358 174.700 -0.154 0.000 1.027 28 T CA -0.502 61.590 62.100 -0.013 0.000 0.988 28 T CB 0.615 69.486 68.868 0.005 0.000 1.043 28 T HN 0.502 nan 8.240 nan 0.000 0.461 29 F N 1.354 121.184 119.950 -0.200 0.000 2.608 29 F HA 0.840 5.369 4.527 0.004 0.000 0.309 29 F C -1.899 173.829 175.800 -0.120 0.000 1.103 29 F CA -1.504 56.338 58.000 -0.263 0.000 0.954 29 F CB 0.709 39.448 39.000 -0.434 0.000 1.267 29 F HN 0.329 nan 8.300 nan 0.000 0.444 30 I N 4.467 125.066 120.570 0.048 0.000 2.339 30 I HA 0.622 4.794 4.170 0.004 0.000 0.290 30 I C -0.623 175.524 176.117 0.049 0.000 0.994 30 I CA -0.922 60.376 61.300 -0.003 0.000 1.191 30 I CB 1.793 39.787 38.000 -0.011 0.000 1.343 30 I HN 0.629 nan 8.210 nan 0.000 0.458 31 V N 2.184 122.115 119.914 0.029 0.000 2.769 31 V HA 0.687 4.810 4.120 0.004 0.000 0.312 31 V C -0.210 175.861 176.094 -0.040 0.000 1.061 31 V CA -0.577 61.715 62.300 -0.012 0.000 0.931 31 V CB 1.791 33.586 31.823 -0.046 0.000 1.010 31 V HN 0.669 nan 8.190 nan 0.000 0.433 32 T N 2.697 117.216 114.554 -0.059 0.000 2.815 32 T HA 0.710 5.063 4.350 0.004 0.000 0.289 32 T C -0.041 174.613 174.700 -0.077 0.000 1.000 32 T CA -0.135 61.930 62.100 -0.059 0.000 0.958 32 T CB 1.411 70.260 68.868 -0.033 0.000 0.944 32 T HN 1.177 nan 8.240 nan 0.000 0.442 33 A N 2.933 125.679 122.820 -0.123 0.000 2.252 33 A HA 0.742 5.064 4.320 0.004 0.000 0.309 33 A C 0.822 178.417 177.584 0.019 0.000 1.285 33 A CA -0.632 51.306 52.037 -0.165 0.000 0.900 33 A CB 0.195 18.861 19.000 -0.557 0.000 1.157 33 A HN 0.925 nan 8.150 nan 0.000 0.536 34 G N 0.540 109.430 108.800 0.149 0.000 2.539 34 G HA2 0.466 4.428 3.960 0.004 0.000 0.258 34 G HA3 0.466 4.428 3.960 0.004 0.000 0.258 34 G C 1.037 176.059 174.900 0.204 0.000 1.202 34 G CA 0.111 45.297 45.100 0.143 0.000 0.851 34 G HN 1.302 nan 8.290 nan 0.000 0.556 35 A N 0.398 123.285 122.820 0.111 0.000 2.070 35 A HA -0.045 4.278 4.320 0.004 0.000 0.220 35 A C 1.866 179.469 177.584 0.031 0.000 1.159 35 A CA 1.860 53.950 52.037 0.089 0.000 0.656 35 A CB -0.156 18.874 19.000 0.050 0.000 0.800 35 A HN 0.727 nan 8.150 nan 0.000 0.453 36 D N -2.056 118.355 120.400 0.018 0.000 2.340 36 D HA 0.218 4.860 4.640 0.004 0.000 0.220 36 D C 1.111 177.345 176.300 -0.109 0.000 1.039 36 D CA 1.048 55.027 54.000 -0.035 0.000 0.866 36 D CB -0.177 40.617 40.800 -0.011 0.000 0.913 36 D HN 0.686 nan 8.370 nan 0.000 0.523 37 G N 0.142 108.836 108.800 -0.176 0.000 2.179 37 G HA2 -0.119 3.843 3.960 0.004 0.000 0.220 37 G HA3 -0.119 3.843 3.960 0.004 0.000 0.220 37 G C 0.445 175.342 174.900 -0.006 0.000 0.990 37 G CA 0.080 44.941 45.100 -0.398 0.000 0.646 37 G HN 0.745 nan 8.290 nan 0.000 0.517 38 A N 0.488 123.380 122.820 0.121 0.000 2.440 38 A HA 0.699 5.021 4.320 0.004 0.000 0.251 38 A C -0.212 177.494 177.584 0.204 0.000 1.089 38 A CA 0.280 52.401 52.037 0.140 0.000 0.779 38 A CB 0.604 19.652 19.000 0.080 0.000 1.022 38 A HN 0.821 nan 8.150 nan 0.000 0.492 39 L N 2.041 123.342 121.223 0.129 0.000 2.356 39 L HA 0.731 5.073 4.340 0.004 0.000 0.277 39 L C 0.287 177.153 176.870 -0.006 0.000 0.996 39 L CA 0.278 55.141 54.840 0.038 0.000 0.822 39 L CB 1.564 43.637 42.059 0.024 0.000 1.256 39 L HN 0.824 nan 8.230 nan 0.000 0.413 40 T N 1.589 116.120 114.554 -0.039 0.000 2.923 40 T HA 0.886 5.238 4.350 0.004 0.000 0.311 40 T C -0.454 174.216 174.700 -0.051 0.000 1.183 40 T CA 0.194 62.273 62.100 -0.036 0.000 1.020 40 T CB 1.678 70.541 68.868 -0.009 0.000 1.165 40 T HN 0.961 nan 8.240 nan 0.000 0.482 41 G N 1.591 110.364 108.800 -0.045 0.000 2.360 41 G HA2 0.526 4.488 3.960 0.004 0.000 0.276 41 G HA3 0.526 4.488 3.960 0.004 0.000 0.276 41 G C -0.919 173.979 174.900 -0.004 0.000 1.256 41 G CA 0.095 45.177 45.100 -0.029 0.000 0.890 41 G HN 1.263 nan 8.290 nan 0.000 0.486 42 T N -2.672 111.901 114.554 0.032 0.000 2.909 42 T HA 0.667 5.019 4.350 0.004 0.000 0.299 42 T C -1.668 173.132 174.700 0.166 0.000 1.073 42 T CA -0.577 61.579 62.100 0.092 0.000 0.999 42 T CB 2.367 71.284 68.868 0.081 0.000 1.098 42 T HN 1.041 nan 8.240 nan 0.000 0.477 43 Y N 0.630 120.998 120.300 0.114 0.000 2.364 43 Y HA 0.621 5.173 4.550 0.004 0.000 0.340 43 Y C -0.152 175.957 175.900 0.347 0.000 0.975 43 Y CA -0.744 57.479 58.100 0.205 0.000 1.089 43 Y CB 1.795 40.339 38.460 0.140 0.000 1.192 43 Y HN 0.893 nan 8.280 nan 0.000 0.454 44 E N 2.977 123.263 120.200 0.145 0.000 2.187 44 E HA 0.467 4.819 4.350 0.004 0.000 0.268 44 E C -1.154 175.598 176.600 0.254 0.000 0.896 44 E CA -0.398 56.146 56.400 0.240 0.000 0.766 44 E CB 1.604 31.365 29.700 0.102 0.000 1.142 44 E HN 0.595 nan 8.360 nan 0.000 0.408 53 R N 0.865 121.285 120.500 -0.134 0.000 2.346 53 R HA 0.663 5.005 4.340 0.004 0.000 0.311 53 R C -1.621 174.512 176.300 -0.280 0.000 0.983 53 R CA -0.122 55.962 56.100 -0.025 0.000 0.880 53 R CB 0.794 31.095 30.300 0.002 0.000 1.100 53 R HN 0.163 nan 8.270 nan 0.000 0.453 54 Y N 0.738 121.176 120.300 0.230 0.000 2.570 54 Y HA 0.357 4.910 4.550 0.004 0.000 0.345 54 Y C -0.075 175.866 175.900 0.069 0.000 1.014 54 Y CA -1.057 57.130 58.100 0.145 0.000 1.063 54 Y CB 1.381 39.922 38.460 0.136 0.000 1.272 54 Y HN 0.141 nan 8.280 nan 0.000 0.477 55 V N 3.686 123.695 119.914 0.158 0.000 2.614 55 V HA 0.256 4.379 4.120 0.004 0.000 0.291 55 V C -0.286 175.826 176.094 0.029 0.000 1.049 55 V CA -0.352 61.990 62.300 0.070 0.000 1.038 55 V CB 0.652 32.496 31.823 0.036 0.000 0.980 55 V HN 0.571 nan 8.190 nan 0.000 0.481 56 L N 3.070 124.297 121.223 0.006 0.000 2.342 56 L HA 0.994 5.336 4.340 0.004 0.000 0.271 56 L C -0.404 176.454 176.870 -0.020 0.000 1.008 56 L CA -0.048 54.776 54.840 -0.026 0.000 0.818 56 L CB 2.278 44.255 42.059 -0.136 0.000 1.296 56 L HN 0.542 nan 8.230 nan 0.000 0.427 57 T N 1.030 115.602 114.554 0.030 0.000 2.923 57 T HA 0.887 5.240 4.350 0.004 0.000 0.311 57 T C -0.505 174.260 174.700 0.109 0.000 1.183 57 T CA 0.115 62.238 62.100 0.039 0.000 1.020 57 T CB 1.451 70.334 68.868 0.026 0.000 1.165 57 T HN 1.299 nan 8.240 nan 0.000 0.482 58 G N 2.598 111.462 108.800 0.107 0.000 2.619 58 G HA2 0.738 4.701 3.960 0.004 0.000 0.305 58 G HA3 0.738 4.701 3.960 0.004 0.000 0.305 58 G C -1.969 173.012 174.900 0.136 0.000 1.330 58 G CA -0.780 44.417 45.100 0.161 0.000 0.789 58 G HN 0.703 nan 8.290 nan 0.000 0.487 59 R N -1.098 119.500 120.500 0.164 0.000 2.740 59 R HA 0.568 4.911 4.340 0.004 0.000 0.273 59 R C -1.657 174.788 176.300 0.241 0.000 0.998 59 R CA -0.666 55.530 56.100 0.161 0.000 0.900 59 R CB 1.881 32.226 30.300 0.075 0.000 1.223 59 R HN 0.862 nan 8.270 nan 0.000 0.466 60 Y N -1.978 118.347 120.300 0.041 0.000 2.615 60 Y HA 0.461 5.013 4.550 0.003 0.000 0.341 60 Y C -0.860 175.062 175.900 0.038 0.000 1.089 60 Y CA -1.653 56.474 58.100 0.045 0.000 1.049 60 Y CB 1.074 39.553 38.460 0.031 0.000 1.296 60 Y HN 0.445 nan 8.280 nan 0.000 0.470 61 D N 1.075 121.456 120.400 -0.032 0.000 2.336 61 D HA 0.174 4.816 4.640 0.004 0.000 0.249 61 D C 0.378 176.533 176.300 -0.242 0.000 1.213 61 D CA 0.227 54.149 54.000 -0.130 0.000 0.870 61 D CB 1.085 41.897 40.800 0.020 0.000 1.076 61 D HN 0.660 nan 8.370 nan 0.000 0.483 62 S N 2.335 117.763 115.700 -0.455 0.000 2.562 62 S HA 0.202 4.674 4.470 0.004 0.000 0.221 62 S C 0.956 175.518 174.600 -0.064 0.000 0.975 62 S CA -0.074 57.888 58.200 -0.396 0.000 0.918 62 S CB 0.389 63.327 63.200 -0.437 0.000 0.772 62 S HN 0.522 nan 8.310 nan 0.000 0.531 63 A N 2.574 125.370 122.820 -0.040 0.000 3.317 63 A HA 0.558 4.880 4.320 0.004 0.000 0.307 63 A C -2.751 174.853 177.584 0.033 0.000 1.003 63 A CA -1.316 50.727 52.037 0.011 0.000 0.882 63 A CB 0.353 19.349 19.000 -0.006 0.000 1.136 63 A HN 0.255 nan 8.150 nan 0.000 0.488 64 P HA 0.439 nan 4.420 nan 0.000 0.274 64 P C 0.368 177.707 177.300 0.065 0.000 1.237 64 P CA -0.003 63.145 63.100 0.079 0.000 0.793 64 P CB 0.971 32.749 31.700 0.129 0.000 0.977 65 A N 1.392 124.246 122.820 0.056 0.000 2.386 65 A HA 0.313 4.636 4.320 0.004 0.000 0.246 65 A C 1.162 178.777 177.584 0.052 0.000 1.089 65 A CA 0.387 52.451 52.037 0.046 0.000 0.790 65 A CB -0.624 18.399 19.000 0.038 0.000 1.042 65 A HN 0.639 nan 8.150 nan 0.000 0.497 66 T N -1.761 112.818 114.554 0.043 0.000 3.134 66 T HA 0.137 4.489 4.350 0.004 0.000 0.260 66 T C 0.201 174.923 174.700 0.036 0.000 1.027 66 T CA 0.493 62.619 62.100 0.044 0.000 0.913 66 T CB -0.166 68.725 68.868 0.039 0.000 1.046 66 T HN 0.710 nan 8.240 nan 0.000 0.553 67 D N 0.936 121.355 120.400 0.033 0.000 2.325 67 D HA 0.277 4.920 4.640 0.004 0.000 0.225 67 D C 1.596 177.911 176.300 0.025 0.000 1.096 67 D CA 0.286 54.301 54.000 0.026 0.000 0.844 67 D CB -0.478 40.336 40.800 0.023 0.000 0.925 67 D HN 0.488 nan 8.370 nan 0.000 0.513 68 G N -0.649 108.168 108.800 0.029 0.000 2.218 68 G HA2 -0.245 3.717 3.960 0.004 0.000 0.216 68 G HA3 -0.245 3.717 3.960 0.004 0.000 0.216 68 G C 0.447 175.361 174.900 0.024 0.000 0.994 68 G CA 0.035 45.149 45.100 0.023 0.000 0.637 68 G HN 0.396 nan 8.290 nan 0.000 0.505 69 S N 0.821 116.540 115.700 0.031 0.000 2.573 69 S HA 0.506 4.979 4.470 0.004 0.000 0.277 69 S C 1.241 175.869 174.600 0.047 0.000 1.346 69 S CA 0.437 58.659 58.200 0.036 0.000 1.034 69 S CB 0.827 64.051 63.200 0.041 0.000 0.879 69 S HN 1.249 nan 8.310 nan 0.000 0.528 70 G N 0.985 109.814 108.800 0.048 0.000 2.588 70 G HA2 0.422 4.384 3.960 0.004 0.000 0.281 70 G HA3 0.422 4.384 3.960 0.004 0.000 0.281 70 G C -0.752 174.219 174.900 0.118 0.000 1.236 70 G CA -0.485 44.655 45.100 0.066 0.000 0.969 70 G HN 0.600 nan 8.290 nan 0.000 0.504 71 T N 0.740 115.405 114.554 0.184 0.000 2.770 71 T HA 0.557 4.909 4.350 0.004 0.000 0.297 71 T C 0.510 175.339 174.700 0.214 0.000 0.997 71 T CA -0.049 62.188 62.100 0.229 0.000 0.949 71 T CB 1.137 70.210 68.868 0.342 0.000 0.941 71 T HN 0.806 nan 8.240 nan 0.000 0.457 72 A N 4.061 126.981 122.820 0.166 0.000 2.477 72 A HA 0.639 4.962 4.320 0.004 0.000 0.246 72 A C -0.066 177.630 177.584 0.186 0.000 1.078 72 A CA -0.223 51.901 52.037 0.146 0.000 0.770 72 A CB -0.397 18.662 19.000 0.099 0.000 1.011 72 A HN 0.862 nan 8.150 nan 0.000 0.494 73 L N -0.457 120.877 121.223 0.186 0.000 2.600 73 L HA 1.046 5.388 4.340 0.004 0.000 0.257 73 L C -0.149 176.836 176.870 0.192 0.000 1.048 73 L CA -0.038 54.937 54.840 0.224 0.000 0.869 73 L CB 1.368 43.586 42.059 0.263 0.000 1.482 73 L HN 1.181 nan 8.230 nan 0.000 0.408 74 G N -1.310 107.623 108.800 0.222 0.000 2.646 74 G HA2 0.661 4.624 3.960 0.004 0.000 0.291 74 G HA3 0.661 4.624 3.960 0.004 0.000 0.291 74 G C -2.516 172.561 174.900 0.294 0.000 1.445 74 G CA -0.070 45.128 45.100 0.163 0.000 0.814 74 G HN 1.537 nan 8.290 nan 0.000 0.495 75 W N -0.650 120.670 121.300 0.033 0.000 3.066 75 W HA 0.794 5.456 4.660 0.004 0.000 0.330 75 W C -1.216 175.346 176.519 0.073 0.000 1.253 75 W CA -1.188 56.143 57.345 -0.022 0.000 1.187 75 W CB 0.977 30.322 29.460 -0.191 0.000 1.434 75 W HN 0.625 nan 8.180 nan 0.000 0.572 76 T N 1.779 116.470 114.554 0.228 0.000 2.876 76 T HA 0.657 5.009 4.350 0.004 0.000 0.289 76 T C -1.571 173.178 174.700 0.082 0.000 1.014 76 T CA -0.654 61.499 62.100 0.089 0.000 0.986 76 T CB 1.921 70.787 68.868 -0.003 0.000 1.021 76 T HN 0.468 nan 8.240 nan 0.000 0.458 77 V N 2.041 121.908 119.914 -0.078 0.000 2.525 77 V HA 0.729 4.852 4.120 0.004 0.000 0.299 77 V C -0.213 175.491 176.094 -0.650 0.000 1.034 77 V CA -0.943 61.118 62.300 -0.397 0.000 0.863 77 V CB 1.637 33.021 31.823 -0.732 0.000 0.999 77 V HN 1.113 nan 8.190 nan 0.000 0.423 78 A N 3.961 126.506 122.820 -0.458 0.000 2.301 78 A HA 0.570 4.892 4.320 0.004 0.000 0.298 78 A C -0.447 176.881 177.584 -0.426 0.000 1.185 78 A CA -0.408 51.400 52.037 -0.382 0.000 0.830 78 A CB 0.278 19.193 19.000 -0.140 0.000 1.112 78 A HN 0.963 nan 8.150 nan 0.000 0.508 79 W N 2.366 123.576 121.300 -0.150 0.000 2.564 79 W HA 0.308 4.970 4.660 0.004 0.000 0.447 79 W C 0.790 177.281 176.519 -0.048 0.000 0.701 79 W CA -0.097 57.050 57.345 -0.330 0.000 2.223 79 W CB 0.098 29.338 29.460 -0.368 0.000 0.990 79 W HN 0.643 nan 8.180 nan 0.000 0.698 80 K N 2.346 122.914 120.400 0.279 0.000 2.292 80 K HA 0.313 4.635 4.320 0.004 0.000 0.257 80 K C -0.099 176.713 176.600 0.354 0.000 0.940 80 K CA -0.511 55.947 56.287 0.285 0.000 0.811 80 K CB 0.830 33.401 32.500 0.117 0.000 1.120 80 K HN 0.096 nan 8.250 nan 0.000 0.428 81 N N 1.625 120.465 118.700 0.234 0.000 3.439 81 N HA 0.225 4.968 4.740 0.004 0.000 0.343 81 N C -0.088 175.367 175.510 -0.091 0.000 1.597 81 N CA -0.728 52.327 53.050 0.008 0.000 0.733 81 N CB 0.055 38.420 38.487 -0.204 0.000 1.973 81 N HN 0.462 nan 8.380 nan 0.000 0.646 82 N N -1.156 117.377 118.700 -0.278 0.000 2.453 82 N HA -0.058 4.684 4.740 0.004 0.000 0.183 82 N C 0.236 175.396 175.510 -0.584 0.000 1.041 82 N CA 1.265 54.011 53.050 -0.505 0.000 0.900 82 N CB -0.113 37.904 38.487 -0.783 0.000 0.961 82 N HN 0.518 nan 8.380 nan 0.000 0.443 83 Y N -0.227 120.071 120.300 -0.002 0.000 2.638 83 Y HA 0.333 4.885 4.550 0.004 0.000 0.275 83 Y C 0.746 176.666 175.900 0.033 0.000 1.122 83 Y CA -0.302 57.804 58.100 0.010 0.000 1.266 83 Y CB 0.379 38.838 38.460 -0.001 0.000 1.317 83 Y HN -0.243 nan 8.280 nan 0.000 0.501 84 R N 1.070 121.696 120.500 0.211 0.000 2.589 84 R HA 0.449 4.791 4.340 0.004 0.000 0.293 84 R C -1.143 175.245 176.300 0.146 0.000 0.963 84 R CA -0.580 55.633 56.100 0.188 0.000 0.905 84 R CB 0.997 31.470 30.300 0.288 0.000 1.144 84 R HN -0.094 nan 8.270 nan 0.000 0.459 85 N N 0.658 119.377 118.700 0.032 0.000 2.500 85 N HA 0.303 5.046 4.740 0.004 0.000 0.291 85 N C -1.055 174.286 175.510 -0.282 0.000 1.092 85 N CA -0.343 52.642 53.050 -0.109 0.000 0.890 85 N CB 2.059 40.422 38.487 -0.206 0.000 1.466 85 N HN 0.659 nan 8.380 nan 0.000 0.507 86 A N 2.191 124.913 122.820 -0.163 0.000 2.348 86 A HA 0.189 4.511 4.320 0.004 0.000 0.224 86 A C -0.004 177.541 177.584 -0.065 0.000 1.227 86 A CA 0.027 51.997 52.037 -0.112 0.000 0.885 86 A CB -0.467 18.506 19.000 -0.046 0.000 0.933 86 A HN 0.793 nan 8.150 nan 0.000 0.506 87 H N 0.556 119.672 119.070 0.077 0.000 2.626 87 H HA -0.154 4.404 4.556 0.004 0.000 0.317 87 H C -0.073 175.283 175.328 0.047 0.000 1.140 87 H CA 0.887 56.965 56.048 0.050 0.000 1.134 87 H CB -2.262 27.515 29.762 0.026 0.000 1.486 87 H HN 0.698 nan 8.280 nan 0.000 0.417 88 S N -1.757 114.032 115.700 0.148 0.000 2.607 88 S HA 0.933 5.406 4.470 0.004 0.000 0.273 88 S C -0.420 174.264 174.600 0.140 0.000 1.148 88 S CA -0.509 57.783 58.200 0.153 0.000 0.833 88 S CB 3.252 66.551 63.200 0.166 0.000 1.130 88 S HN 0.753 nan 8.310 nan 0.000 0.470 89 A N 0.751 123.602 122.820 0.051 0.000 2.486 89 A HA 0.838 5.160 4.320 0.004 0.000 0.300 89 A C -0.567 176.922 177.584 -0.158 0.000 1.048 89 A CA -0.676 51.270 52.037 -0.151 0.000 0.696 89 A CB 1.712 20.631 19.000 -0.135 0.000 1.278 89 A HN 0.721 nan 8.150 nan 0.000 0.405 90 T N 1.811 116.160 114.554 -0.342 0.000 2.855 90 T HA 0.745 5.098 4.350 0.004 0.000 0.281 90 T C -0.143 174.219 174.700 -0.564 0.000 1.007 90 T CA -0.046 61.750 62.100 -0.507 0.000 1.009 90 T CB 1.406 69.762 68.868 -0.855 0.000 0.983 90 T HN 1.025 nan 8.240 nan 0.000 0.455 91 T N 0.214 114.450 114.554 -0.530 0.000 2.848 91 T HA 0.585 4.938 4.350 0.004 0.000 0.285 91 T C -1.059 173.360 174.700 -0.467 0.000 0.995 91 T CA -0.869 61.004 62.100 -0.379 0.000 0.970 91 T CB 0.995 69.747 68.868 -0.193 0.000 0.976 91 T HN 0.527 nan 8.240 nan 0.000 0.441 92 W N 1.852 122.795 121.300 -0.595 0.000 2.429 92 W HA 0.593 5.255 4.660 0.004 0.000 0.314 92 W C 0.028 176.234 176.519 -0.522 0.000 1.062 92 W CA -0.855 56.101 57.345 -0.648 0.000 1.211 92 W CB 2.138 30.722 29.460 -1.460 0.000 1.305 92 W HN 0.642 nan 8.180 nan 0.000 0.476 93 S N 1.723 117.390 115.700 -0.054 0.000 2.561 93 S HA 0.845 5.317 4.470 0.004 0.000 0.303 93 S C -0.040 174.595 174.600 0.058 0.000 1.110 93 S CA -0.145 58.050 58.200 -0.009 0.000 1.034 93 S CB 1.254 64.447 63.200 -0.011 0.000 1.010 93 S HN 0.728 nan 8.310 nan 0.000 0.482 94 G N 2.913 111.771 108.800 0.096 0.000 2.578 94 G HA2 0.576 4.538 3.960 0.004 0.000 0.302 94 G HA3 0.576 4.538 3.960 0.004 0.000 0.302 94 G C -2.313 172.678 174.900 0.152 0.000 1.243 94 G CA -0.763 44.421 45.100 0.139 0.000 0.843 94 G HN 0.664 nan 8.290 nan 0.000 0.486 95 Q N -0.997 118.902 119.800 0.165 0.000 2.345 95 Q HA 0.510 4.852 4.340 0.004 0.000 0.275 95 Q C -1.850 174.262 176.000 0.187 0.000 1.063 95 Q CA -0.954 54.949 55.803 0.167 0.000 0.819 95 Q CB 2.944 31.755 28.738 0.121 0.000 1.356 95 Q HN 0.682 nan 8.270 nan 0.000 0.418 96 Y N 1.314 121.660 120.300 0.077 0.000 2.316 96 Y HA 0.520 5.072 4.550 0.003 0.000 0.331 96 Y C -1.187 174.772 175.900 0.097 0.000 1.083 96 Y CA -0.726 57.408 58.100 0.057 0.000 1.206 96 Y CB 1.162 39.638 38.460 0.027 0.000 1.195 96 Y HN 0.516 nan 8.280 nan 0.000 0.497 97 V N 8.195 127.802 119.914 -0.511 0.000 2.407 97 V HA 0.718 4.840 4.120 0.004 0.000 0.291 97 V C 0.202 175.908 176.094 -0.648 0.000 1.018 97 V CA 0.135 62.170 62.300 -0.440 0.000 0.842 97 V CB 0.711 32.446 31.823 -0.148 0.000 0.996 97 V HN 1.083 nan 8.190 nan 0.000 0.426 98 G N 3.967 112.405 108.800 -0.603 0.000 2.714 98 G HA2 0.736 4.698 3.960 0.004 0.000 0.197 98 G HA3 0.736 4.698 3.960 0.004 0.000 0.197 98 G C 0.689 175.529 174.900 -0.099 0.000 1.449 98 G CA 0.134 45.045 45.100 -0.315 0.000 1.065 98 G HN 1.930 nan 8.290 nan 0.000 0.575 99 G N -1.003 107.790 108.800 -0.013 0.000 2.603 99 G HA2 0.189 4.151 3.960 0.004 0.000 0.245 99 G HA3 0.189 4.151 3.960 0.004 0.000 0.245 99 G C 1.372 176.275 174.900 0.005 0.000 1.195 99 G CA 1.618 46.718 45.100 0.000 0.000 0.953 99 G HN 1.836 nan 8.290 nan 0.000 0.566 100 A N 0.676 123.497 122.820 0.001 0.000 2.546 100 A HA 0.242 4.565 4.320 0.004 0.000 0.190 100 A C 1.296 178.884 177.584 0.006 0.000 1.102 100 A CA 2.576 54.616 52.037 0.005 0.000 0.909 100 A CB -0.870 18.133 19.000 0.005 0.000 0.818 100 A HN 1.467 nan 8.150 nan 0.000 0.557 101 E N -0.017 120.188 120.200 0.009 0.000 2.248 101 E HA 0.527 4.879 4.350 0.004 0.000 0.272 101 E C -0.557 176.057 176.600 0.023 0.000 1.008 101 E CA -0.293 56.114 56.400 0.012 0.000 0.856 101 E CB 1.386 31.096 29.700 0.017 0.000 1.120 101 E HN 0.571 nan 8.360 nan 0.000 0.397 102 A N 3.919 126.761 122.820 0.036 0.000 2.310 102 A HA 0.586 4.908 4.320 0.004 0.000 0.299 102 A C -0.412 177.333 177.584 0.269 0.000 1.147 102 A CA -0.418 51.690 52.037 0.118 0.000 0.818 102 A CB 0.547 19.649 19.000 0.170 0.000 1.096 102 A HN 0.712 nan 8.150 nan 0.000 0.495 103 R N 0.695 121.386 120.500 0.318 0.000 2.668 103 R HA 0.569 4.911 4.340 0.004 0.000 0.272 103 R C -1.662 174.799 176.300 0.268 0.000 1.019 103 R CA -0.498 55.831 56.100 0.382 0.000 0.894 103 R CB 2.175 32.585 30.300 0.183 0.000 1.228 103 R HN 0.673 nan 8.270 nan 0.000 0.460 104 I N 2.206 122.910 120.570 0.223 0.000 2.382 104 I HA 0.306 4.478 4.170 0.004 0.000 0.286 104 I C -0.699 175.605 176.117 0.311 0.000 1.002 104 I CA -0.742 60.653 61.300 0.157 0.000 1.135 104 I CB 1.580 39.546 38.000 -0.057 0.000 1.288 104 I HN 0.342 nan 8.210 nan 0.000 0.448 105 N N 5.199 124.043 118.700 0.240 0.000 2.425 105 N HA 0.417 5.160 4.740 0.004 0.000 0.268 105 N C -0.401 175.262 175.510 0.255 0.000 0.991 105 N CA -0.266 52.923 53.050 0.232 0.000 0.931 105 N CB 1.932 40.504 38.487 0.142 0.000 1.130 105 N HN 0.637 nan 8.380 nan 0.000 0.493 106 T N -0.955 113.793 114.554 0.323 0.000 2.916 106 T HA 0.475 4.827 4.350 0.004 0.000 0.292 106 T C -0.583 174.265 174.700 0.247 0.000 1.055 106 T CA -0.890 61.400 62.100 0.316 0.000 1.009 106 T CB 2.208 71.380 68.868 0.508 0.000 1.118 106 T HN 0.234 nan 8.240 nan 0.000 0.497 107 Q N 1.134 121.017 119.800 0.138 0.000 2.345 107 Q HA 0.491 4.833 4.340 0.004 0.000 0.268 107 Q C -1.052 174.934 176.000 -0.023 0.000 1.054 107 Q CA -0.894 54.903 55.803 -0.010 0.000 0.835 107 Q CB 2.556 31.255 28.738 -0.065 0.000 1.339 107 Q HN 0.863 nan 8.270 nan 0.000 0.447 108 W N 1.854 123.066 121.300 -0.147 0.000 2.962 108 W HA 0.734 5.396 4.660 0.003 0.000 0.341 108 W C -1.968 174.370 176.519 -0.302 0.000 1.155 108 W CA -1.046 56.072 57.345 -0.379 0.000 1.165 108 W CB 0.789 29.795 29.460 -0.757 0.000 1.435 108 W HN 0.412 nan 8.180 nan 0.000 0.546 109 L N 3.226 124.489 121.223 0.066 0.000 2.385 109 L HA 0.502 4.844 4.340 0.004 0.000 0.273 109 L C -0.917 175.986 176.870 0.055 0.000 0.990 109 L CA -1.032 53.843 54.840 0.058 0.000 0.821 109 L CB 1.969 43.999 42.059 -0.048 0.000 1.279 109 L HN 0.371 nan 8.230 nan 0.000 0.412 110 L N 2.644 123.948 121.223 0.134 0.000 2.343 110 L HA 0.626 4.968 4.340 0.004 0.000 0.278 110 L C -0.632 176.242 176.870 0.007 0.000 0.996 110 L CA 0.336 55.181 54.840 0.008 0.000 0.831 110 L CB 1.947 43.977 42.059 -0.049 0.000 1.232 110 L HN 0.449 nan 8.230 nan 0.000 0.413 111 T N 3.187 117.730 114.554 -0.018 0.000 2.771 111 T HA 0.556 4.909 4.350 0.004 0.000 0.281 111 T C -0.280 174.419 174.700 -0.002 0.000 0.982 111 T CA -0.380 61.709 62.100 -0.018 0.000 0.978 111 T CB 1.257 70.109 68.868 -0.026 0.000 0.930 111 T HN 0.661 nan 8.240 nan 0.000 0.447 112 S N 1.599 117.292 115.700 -0.011 0.000 2.509 112 S HA 0.643 5.115 4.470 0.004 0.000 0.297 112 S C 0.705 175.305 174.600 -0.000 0.000 1.118 112 S CA -0.853 57.351 58.200 0.006 0.000 1.074 112 S CB 1.405 64.599 63.200 -0.010 0.000 1.038 112 S HN 0.907 nan 8.310 nan 0.000 0.498 113 G N 1.983 110.800 108.800 0.028 0.000 2.365 113 G HA2 0.445 4.407 3.960 0.004 0.000 0.249 113 G HA3 0.445 4.407 3.960 0.004 0.000 0.249 113 G C 0.010 174.895 174.900 -0.026 0.000 1.288 113 G CA -0.151 44.949 45.100 -0.000 0.000 0.887 113 G HN 0.694 nan 8.290 nan 0.000 0.524 114 T N -0.869 113.661 114.554 -0.041 0.000 2.903 114 T HA 0.661 5.013 4.350 0.004 0.000 0.299 114 T C 0.427 175.104 174.700 -0.039 0.000 1.093 114 T CA -0.126 61.944 62.100 -0.051 0.000 1.002 114 T CB 1.465 70.289 68.868 -0.073 0.000 1.127 114 T HN 0.898 nan 8.240 nan 0.000 0.488 115 T N 0.363 114.896 114.554 -0.034 0.000 2.795 115 T HA 0.275 4.627 4.350 0.004 0.000 0.314 115 T C 0.583 175.280 174.700 -0.005 0.000 1.069 115 T CA -0.109 61.980 62.100 -0.018 0.000 1.071 115 T CB 0.265 69.127 68.868 -0.009 0.000 0.988 115 T HN 0.659 nan 8.240 nan 0.000 0.543 116 E N 0.158 120.364 120.200 0.009 0.000 2.463 116 E HA 0.374 4.727 4.350 0.004 0.000 0.193 116 E C 1.756 178.389 176.600 0.056 0.000 1.041 116 E CA 0.282 56.697 56.400 0.024 0.000 0.879 116 E CB -0.281 29.431 29.700 0.019 0.000 0.997 116 E HN 0.764 nan 8.360 nan 0.000 0.478 117 A N 0.417 123.272 122.820 0.059 0.000 2.208 117 A HA 0.032 4.354 4.320 0.004 0.000 0.209 117 A C 1.144 178.824 177.584 0.160 0.000 1.161 117 A CA 0.489 52.590 52.037 0.106 0.000 0.782 117 A CB 0.113 19.162 19.000 0.082 0.000 0.816 117 A HN 0.032 nan 8.150 nan 0.000 0.477 118 N N -0.625 118.110 118.700 0.059 0.000 2.204 118 N HA 0.272 5.014 4.740 0.004 0.000 0.219 118 N C 1.236 176.633 175.510 -0.189 0.000 1.151 118 N CA 0.685 53.688 53.050 -0.078 0.000 0.867 118 N CB 0.370 38.794 38.487 -0.105 0.000 1.043 118 N HN 0.340 nan 8.380 nan 0.000 0.516 119 A N 0.746 123.552 122.820 -0.023 0.000 2.015 119 A HA -0.101 4.222 4.320 0.004 0.000 0.219 119 A C 1.799 179.374 177.584 -0.014 0.000 1.163 119 A CA 0.730 52.754 52.037 -0.023 0.000 0.646 119 A CB -0.807 18.211 19.000 0.031 0.000 0.806 119 A HN 0.621 nan 8.150 nan 0.000 0.448 120 W N 1.294 122.591 121.300 -0.005 0.000 2.465 120 W HA -0.081 4.581 4.660 0.004 0.000 0.268 120 W C 0.733 177.249 176.519 -0.005 0.000 1.242 120 W CA 1.162 58.503 57.345 -0.006 0.000 1.248 120 W CB -0.493 28.963 29.460 -0.006 0.000 1.118 120 W HN 0.478 nan 8.180 nan 0.000 0.587 121 K N 1.427 121.236 120.400 -0.986 0.000 2.570 121 K HA 0.226 4.548 4.320 0.004 0.000 0.210 121 K C 1.224 177.569 176.600 -0.426 0.000 1.048 121 K CA 0.613 56.342 56.287 -0.929 0.000 1.167 121 K CB -0.050 31.593 32.500 -1.427 0.000 0.892 121 K HN -0.004 nan 8.250 nan 0.000 0.480 122 S N -0.638 114.911 115.700 -0.252 0.000 2.548 122 S HA 0.048 4.520 4.470 0.004 0.000 0.215 122 S C 0.314 174.862 174.600 -0.087 0.000 0.976 122 S CA -0.279 57.831 58.200 -0.151 0.000 0.908 122 S CB 0.110 63.247 63.200 -0.105 0.000 0.781 122 S HN 0.144 nan 8.310 nan 0.000 0.519 123 T N 2.433 116.945 114.554 -0.070 0.000 2.840 123 T HA 0.583 4.935 4.350 0.004 0.000 0.287 123 T C -0.771 173.920 174.700 -0.015 0.000 0.991 123 T CA -0.530 61.551 62.100 -0.030 0.000 0.964 123 T CB 1.414 70.269 68.868 -0.022 0.000 0.954 123 T HN 0.190 nan 8.240 nan 0.000 0.438 124 L N 2.783 124.024 121.223 0.030 0.000 2.360 124 L HA 0.819 5.162 4.340 0.004 0.000 0.271 124 L C -0.167 176.718 176.870 0.024 0.000 1.057 124 L CA -1.004 53.872 54.840 0.059 0.000 0.803 124 L CB 1.649 43.812 42.059 0.173 0.000 1.207 124 L HN 0.324 nan 8.230 nan 0.000 0.445 125 V N 1.171 120.985 119.914 -0.167 0.000 2.735 125 V HA 0.978 5.101 4.120 0.004 0.000 0.310 125 V C -0.212 175.327 176.094 -0.926 0.000 1.061 125 V CA 0.124 62.148 62.300 -0.460 0.000 0.913 125 V CB 1.717 33.370 31.823 -0.284 0.000 1.005 125 V HN 0.842 nan 8.190 nan 0.000 0.428 126 G N 3.962 111.726 108.800 -1.726 0.000 2.663 126 G HA2 0.692 4.654 3.960 0.004 0.000 0.299 126 G HA3 0.692 4.654 3.960 0.004 0.000 0.299 126 G C -1.687 172.391 174.900 -1.369 0.000 1.372 126 G CA -0.340 43.712 45.100 -1.745 0.000 0.781 126 G HN 1.371 nan 8.290 nan 0.000 0.491 127 H N -1.541 117.149 119.070 -0.633 0.000 2.821 127 H HA 0.843 5.401 4.556 0.004 0.000 0.373 127 H C -1.708 173.748 175.328 0.214 0.000 1.165 127 H CA -0.953 54.981 56.048 -0.188 0.000 1.154 127 H CB 2.958 32.660 29.762 -0.100 0.000 1.765 127 H HN 0.341 nan 8.280 nan 0.000 0.549 128 D N 0.644 121.290 120.400 0.410 0.000 2.645 128 D HA 0.387 5.029 4.640 0.004 0.000 0.228 128 D C -0.895 175.505 176.300 0.166 0.000 1.148 128 D CA -0.470 53.697 54.000 0.279 0.000 0.860 128 D CB 2.910 43.936 40.800 0.376 0.000 1.548 128 D HN 0.649 nan 8.370 nan 0.000 0.460 129 T N 1.698 116.231 114.554 -0.035 0.000 2.841 129 T HA 0.489 4.842 4.350 0.004 0.000 0.285 129 T C -0.696 173.939 174.700 -0.109 0.000 0.991 129 T CA -0.420 61.707 62.100 0.045 0.000 0.966 129 T CB 0.386 69.306 68.868 0.086 0.000 0.962 129 T HN 0.076 nan 8.240 nan 0.000 0.438 130 F N 2.170 122.239 119.950 0.197 0.000 2.443 130 F HA 0.621 5.151 4.527 0.004 0.000 0.335 130 F C 1.061 176.989 175.800 0.213 0.000 1.104 130 F CA -0.821 57.275 58.000 0.161 0.000 1.013 130 F CB 1.867 40.992 39.000 0.208 0.000 1.136 130 F HN 0.455 nan 8.300 nan 0.000 0.470 131 T N -0.020 114.608 114.554 0.124 0.000 2.887 131 T HA 0.486 4.839 4.350 0.004 0.000 0.288 131 T C -0.886 173.687 174.700 -0.212 0.000 1.021 131 T CA -1.037 61.068 62.100 0.008 0.000 1.000 131 T CB 1.814 70.551 68.868 -0.219 0.000 1.034 131 T HN 0.629 nan 8.240 nan 0.000 0.467 132 K N 1.959 122.099 120.400 -0.434 0.000 2.143 132 K HA 0.603 4.925 4.320 0.004 0.000 0.272 132 K C 0.075 176.456 176.600 -0.365 0.000 1.001 132 K CA -0.832 54.889 56.287 -0.942 0.000 0.915 132 K CB 1.331 32.880 32.500 -1.586 0.000 1.047 132 K HN 0.654 nan 8.250 nan 0.000 0.458 143 S N 0.000 115.760 115.700 0.100 0.000 2.498 143 S HA 0.000 4.472 4.470 0.004 0.000 0.327 143 S CA 0.000 58.252 58.200 0.087 0.000 1.107 143 S CB 0.000 63.232 63.200 0.054 0.000 0.593 143 S HN 0.000 nan 8.310 nan 0.000 0.517