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 3oas_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 E N -0.012 120.199 120.200 0.018 0.000 3.875 2 E HA 0.253 4.603 4.350 -0.000 0.000 0.239 2 E C -0.824 175.787 176.600 0.019 0.000 1.293 2 E CA 0.929 57.342 56.400 0.022 0.000 1.646 2 E CB 0.105 29.820 29.700 0.025 0.000 1.954 2 E HN 0.814 nan 8.360 nan 0.000 0.686 3 T N 2.011 116.575 114.554 0.017 0.000 1.726 3 T HA -0.154 4.196 4.350 -0.000 0.000 0.622 3 T C -0.265 174.440 174.700 0.009 0.000 0.932 3 T CA 0.918 63.026 62.100 0.013 0.000 3.307 3 T CB -1.468 67.409 68.868 0.016 0.000 1.917 3 T HN 0.304 nan 8.240 nan 0.000 0.408 4 I N 0.003 120.575 120.570 0.003 0.000 2.569 4 I HA 0.967 5.137 4.170 -0.000 0.000 0.296 4 I C -0.186 175.917 176.117 -0.023 0.000 1.028 4 I CA -0.991 60.303 61.300 -0.009 0.000 1.082 4 I CB 2.221 40.218 38.000 -0.005 0.000 1.264 4 I HN 0.613 nan 8.210 nan 0.000 0.429 5 A N 5.168 127.968 122.820 -0.034 0.000 2.430 5 A HA 0.999 5.319 4.320 -0.000 0.000 0.300 5 A C -0.818 176.735 177.584 -0.052 0.000 1.124 5 A CA -0.684 51.329 52.037 -0.040 0.000 0.766 5 A CB 1.548 20.529 19.000 -0.032 0.000 1.328 5 A HN 0.967 nan 8.150 nan 0.000 0.424 6 K N 0.060 120.433 120.400 -0.044 0.000 2.578 6 K HA 0.570 4.890 4.320 -0.000 0.000 0.287 6 K C -1.775 174.843 176.600 0.030 0.000 1.010 6 K CA -0.849 55.422 56.287 -0.027 0.000 0.889 6 K CB 1.438 33.901 32.500 -0.061 0.000 1.514 6 K HN 0.646 nan 8.250 nan 0.000 0.424 7 H N 1.119 120.176 119.070 -0.022 0.000 2.906 7 H HA 0.455 5.011 4.556 -0.000 0.000 0.324 7 H C -1.269 174.121 175.328 0.103 0.000 0.973 7 H CA -0.603 55.457 56.048 0.020 0.000 1.321 7 H CB 1.014 30.789 29.762 0.020 0.000 1.535 7 H HN 0.620 nan 8.280 nan 0.000 0.518 8 R N 2.459 123.204 120.500 0.408 0.000 2.787 8 R HA 0.288 4.628 4.340 -0.000 0.000 0.271 8 R C -0.093 176.593 176.300 0.642 0.000 0.993 8 R CA -0.887 55.519 56.100 0.511 0.000 0.993 8 R CB 1.194 31.477 30.300 -0.029 0.000 1.155 8 R HN 0.764 nan 8.270 nan 0.000 0.486 9 H N -1.016 118.346 119.070 0.486 0.000 3.642 9 H HA -0.166 4.390 4.556 -0.000 0.000 0.185 9 H C -0.299 175.110 175.328 0.135 0.000 0.992 9 H CA 0.267 56.457 56.048 0.237 0.000 1.216 9 H CB -1.599 28.277 29.762 0.190 0.000 1.055 9 H HN 0.816 nan 8.280 nan 0.000 0.351 10 A N 1.453 124.377 122.820 0.174 0.000 2.608 10 A HA 0.079 4.399 4.320 -0.000 0.000 0.239 10 A C 0.855 178.364 177.584 -0.126 0.000 1.018 10 A CA 0.470 52.369 52.037 -0.231 0.000 0.766 10 A CB 0.202 18.907 19.000 -0.492 0.000 0.928 10 A HN 0.307 nan 8.150 nan 0.000 0.512 11 R N 2.206 122.651 120.500 -0.093 0.000 4.390 11 R HA 0.353 4.693 4.340 -0.000 0.000 0.229 11 R C 0.012 176.269 176.300 -0.072 0.000 1.674 11 R CA 0.355 56.425 56.100 -0.051 0.000 1.526 11 R CB -0.458 29.843 30.300 0.001 0.000 1.418 11 R HN 0.771 nan 8.270 nan 0.000 0.790 12 S N -0.831 114.812 115.700 -0.095 0.000 2.755 12 S HA 0.433 4.903 4.470 -0.000 0.000 0.286 12 S C -1.050 173.501 174.600 -0.082 0.000 1.207 12 S CA -0.431 57.721 58.200 -0.080 0.000 0.892 12 S CB 1.034 64.182 63.200 -0.088 0.000 1.240 12 S HN 0.379 nan 8.310 nan 0.000 0.525 13 S N 0.518 116.178 115.700 -0.067 0.000 2.638 13 S HA 0.773 5.243 4.470 -0.000 0.000 0.298 13 S C 1.038 175.604 174.600 -0.057 0.000 1.111 13 S CA -0.038 58.126 58.200 -0.060 0.000 1.027 13 S CB 1.248 64.423 63.200 -0.042 0.000 1.064 13 S HN 1.329 nan 8.310 nan 0.000 0.525 14 A N 0.653 123.443 122.820 -0.051 0.000 2.015 14 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 14 A C 2.162 179.736 177.584 -0.017 0.000 1.163 14 A CA 1.527 53.544 52.037 -0.034 0.000 0.646 14 A CB -0.904 18.081 19.000 -0.025 0.000 0.806 14 A HN 0.934 nan 8.150 nan 0.000 0.448 15 Q N -0.418 119.372 119.800 -0.018 0.000 2.137 15 Q HA -0.099 4.241 4.340 -0.000 0.000 0.198 15 Q C 1.857 177.851 176.000 -0.010 0.000 0.960 15 Q CA 1.401 57.198 55.803 -0.009 0.000 0.847 15 Q CB -0.025 28.707 28.738 -0.010 0.000 0.915 15 Q HN 0.666 nan 8.270 nan 0.000 0.448 16 K N -0.566 119.823 120.400 -0.018 0.000 2.062 16 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 16 K C 2.050 178.639 176.600 -0.019 0.000 1.051 16 K CA 1.241 57.517 56.287 -0.018 0.000 0.941 16 K CB 0.062 32.547 32.500 -0.024 0.000 0.719 16 K HN 0.018 nan 8.250 nan 0.000 0.440 17 V N 1.260 121.158 119.914 -0.027 0.000 2.237 17 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 17 V C 2.276 178.365 176.094 -0.009 0.000 1.046 17 V CA 1.757 64.040 62.300 -0.027 0.000 1.007 17 V CB -0.470 31.328 31.823 -0.042 0.000 0.638 17 V HN 0.275 nan 8.190 nan 0.000 0.445 18 R N -0.781 119.719 120.500 -0.000 0.000 2.153 18 R HA -0.255 4.085 4.340 -0.000 0.000 0.252 18 R C 2.159 178.468 176.300 0.015 0.000 1.158 18 R CA 1.841 57.951 56.100 0.016 0.000 0.975 18 R CB -0.438 29.873 30.300 0.020 0.000 0.871 18 R HN 0.380 nan 8.270 nan 0.000 0.450 19 L N -0.511 120.716 121.223 0.007 0.000 2.027 19 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 19 L C 2.053 178.929 176.870 0.009 0.000 1.074 19 L CA 1.528 56.373 54.840 0.007 0.000 0.745 19 L CB -0.395 41.665 42.059 0.003 0.000 0.898 19 L HN 0.047 nan 8.230 nan 0.000 0.433 20 V N -1.084 118.834 119.914 0.006 0.000 3.608 20 V HA 0.111 4.231 4.120 -0.000 0.000 0.269 20 V C 2.231 178.332 176.094 0.011 0.000 1.245 20 V CA 0.903 63.208 62.300 0.008 0.000 1.138 20 V CB 0.141 31.965 31.823 0.003 0.000 0.841 20 V HN 0.466 nan 8.190 nan 0.000 0.451 21 A N 0.012 122.840 122.820 0.013 0.000 1.854 21 A HA -0.166 4.154 4.320 -0.000 0.000 0.214 21 A C 1.725 179.326 177.584 0.028 0.000 1.192 21 A CA 1.844 53.893 52.037 0.019 0.000 0.611 21 A CB -0.651 18.363 19.000 0.024 0.000 0.832 21 A HN 0.544 nan 8.150 nan 0.000 0.442 22 D N -0.269 120.149 120.400 0.030 0.000 2.403 22 D HA -0.062 4.578 4.640 -0.000 0.000 0.227 22 D C 1.529 177.845 176.300 0.025 0.000 0.995 22 D CA 0.242 54.260 54.000 0.031 0.000 0.928 22 D CB -0.094 40.722 40.800 0.028 0.000 0.887 22 D HN 0.416 nan 8.370 nan 0.000 0.529 23 L N 0.291 121.527 121.223 0.022 0.000 2.131 23 L HA 0.041 4.381 4.340 -0.000 0.000 0.206 23 L C 1.696 178.580 176.870 0.023 0.000 1.087 23 L CA 0.962 55.815 54.840 0.021 0.000 0.767 23 L CB 0.083 42.154 42.059 0.019 0.000 0.917 23 L HN 0.115 nan 8.230 nan 0.000 0.441 24 I N -3.709 116.875 120.570 0.023 0.000 4.082 24 I HA 0.143 4.313 4.170 -0.000 0.000 0.337 24 I C 1.138 177.271 176.117 0.026 0.000 1.352 24 I CA -0.495 60.819 61.300 0.023 0.000 1.097 24 I CB -0.083 37.928 38.000 0.019 0.000 1.048 24 I HN 0.014 nan 8.210 nan 0.000 0.393 25 R N 2.139 122.657 120.500 0.031 0.000 2.640 25 R HA 0.245 4.585 4.340 -0.000 0.000 0.270 25 R C 1.286 177.605 176.300 0.032 0.000 1.024 25 R CA 1.680 57.802 56.100 0.037 0.000 1.085 25 R CB 0.273 30.600 30.300 0.045 0.000 0.963 25 R HN 0.580 nan 8.270 nan 0.000 0.426 26 G N 3.413 112.233 108.800 0.033 0.000 4.655 26 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 26 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 26 G C -0.451 174.463 174.900 0.024 0.000 1.403 26 G CA 0.197 45.313 45.100 0.027 0.000 0.931 26 G HN 0.578 nan 8.290 nan 0.000 0.654 27 K N 2.878 123.292 120.400 0.022 0.000 2.504 27 K HA 0.079 4.399 4.320 -0.000 0.000 0.278 27 K C 1.620 178.233 176.600 0.020 0.000 1.025 27 K CA 0.786 57.085 56.287 0.021 0.000 1.093 27 K CB 0.454 32.967 32.500 0.021 0.000 0.873 27 K HN 0.728 nan 8.250 nan 0.000 0.483 28 K N 0.670 121.081 120.400 0.019 0.000 2.609 28 K HA -0.273 4.047 4.320 -0.000 0.000 0.183 28 K C 1.349 177.960 176.600 0.018 0.000 0.667 28 K CA 1.806 58.104 56.287 0.018 0.000 0.842 28 K CB -0.365 32.145 32.500 0.017 0.000 0.257 28 K HN 0.392 nan 8.250 nan 0.000 1.065 29 V N -1.894 118.031 119.914 0.017 0.000 3.119 29 V HA -0.061 4.059 4.120 -0.000 0.000 0.245 29 V C 1.688 177.792 176.094 0.017 0.000 1.598 29 V CA 0.677 62.986 62.300 0.016 0.000 1.116 29 V CB 0.960 32.791 31.823 0.014 0.000 0.981 29 V HN 0.501 nan 8.190 nan 0.000 0.430 30 S N 0.088 115.799 115.700 0.019 0.000 2.368 30 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 30 S C 1.798 176.415 174.600 0.028 0.000 1.029 30 S CA 1.317 59.530 58.200 0.022 0.000 0.988 30 S CB -0.107 63.105 63.200 0.021 0.000 0.838 30 S HN 0.450 nan 8.310 nan 0.000 0.462 31 Q N 1.044 120.861 119.800 0.028 0.000 2.033 31 Q HA 0.198 4.538 4.340 -0.000 0.000 0.196 31 Q C 1.210 177.231 176.000 0.035 0.000 0.970 31 Q CA 0.671 56.495 55.803 0.034 0.000 0.828 31 Q CB -0.519 28.236 28.738 0.029 0.000 0.895 31 Q HN 0.482 nan 8.270 nan 0.000 0.440 32 A N 1.048 123.884 122.820 0.027 0.000 2.993 32 A HA 0.242 4.562 4.320 -0.000 0.000 0.281 32 A C 0.568 178.163 177.584 0.020 0.000 1.847 32 A CA 0.458 52.510 52.037 0.024 0.000 1.470 32 A CB -0.674 18.338 19.000 0.021 0.000 1.028 32 A HN 0.396 nan 8.150 nan 0.000 0.604 33 L N -0.124 121.112 121.223 0.022 0.000 1.227 33 L HA -0.030 4.310 4.340 -0.000 0.000 0.059 33 L C 0.841 177.721 176.870 0.017 0.000 1.492 33 L CA 0.809 55.656 54.840 0.011 0.000 1.140 33 L CB -0.388 41.678 42.059 0.011 0.000 2.319 33 L HN 0.373 nan 8.230 nan 0.000 0.445 34 D N 1.063 121.493 120.400 0.049 0.000 2.348 34 D HA 0.139 4.779 4.640 -0.000 0.000 0.216 34 D C 1.768 178.162 176.300 0.156 0.000 0.970 34 D CA 1.514 55.579 54.000 0.108 0.000 0.889 34 D CB 0.115 40.987 40.800 0.119 0.000 0.912 34 D HN 0.656 nan 8.370 nan 0.000 0.524 35 I N -3.111 117.515 120.570 0.093 0.000 3.793 35 I HA 0.031 4.201 4.170 -0.000 0.000 0.315 35 I C 0.993 177.150 176.117 0.067 0.000 1.275 35 I CA 0.031 61.388 61.300 0.095 0.000 1.214 35 I CB 0.218 38.254 38.000 0.061 0.000 1.018 35 I HN -0.174 nan 8.210 nan 0.000 0.439 36 L N 0.637 121.877 121.223 0.027 0.000 2.445 36 L HA 0.130 4.470 4.340 -0.000 0.000 0.207 36 L C 2.410 179.220 176.870 -0.100 0.000 1.053 36 L CA 1.188 56.017 54.840 -0.018 0.000 0.841 36 L CB -1.513 40.532 42.059 -0.025 0.000 1.074 36 L HN 0.165 nan 8.230 nan 0.000 0.479 37 T N 0.048 114.479 114.554 -0.205 0.000 2.848 37 T HA -0.208 4.142 4.350 -0.000 0.000 0.269 37 T C 0.059 174.258 174.700 -0.835 0.000 1.081 37 T CA 1.437 63.212 62.100 -0.541 0.000 1.125 37 T CB -0.427 67.999 68.868 -0.737 0.000 0.848 37 T HN 0.178 nan 8.240 nan 0.000 0.503 38 Y N 0.498 120.801 120.300 0.004 0.000 2.628 38 Y HA 0.430 4.980 4.550 -0.000 0.000 0.354 38 Y C 0.661 176.563 175.900 0.003 0.000 1.061 38 Y CA -0.923 57.179 58.100 0.003 0.000 1.251 38 Y CB 1.044 39.506 38.460 0.003 0.000 1.098 38 Y HN -0.034 nan 8.280 nan 0.000 0.626 39 T N -0.296 114.302 114.554 0.073 0.000 2.310 39 T HA 0.224 4.574 4.350 -0.000 0.000 0.157 39 T C 0.409 175.131 174.700 0.036 0.000 0.772 39 T CA 0.438 62.568 62.100 0.050 0.000 0.860 39 T CB 0.567 69.448 68.868 0.022 0.000 2.770 39 T HN 0.535 nan 8.240 nan 0.000 0.373 40 N N -1.506 117.203 118.700 0.015 0.000 2.505 40 N HA 0.008 4.748 4.740 -0.000 0.000 0.300 40 N C -0.592 174.918 175.510 0.001 0.000 0.797 40 N CA -0.351 52.705 53.050 0.011 0.000 1.111 40 N CB -0.031 38.465 38.487 0.016 0.000 2.337 40 N HN -0.003 nan 8.380 nan 0.000 1.254 41 K N 1.772 122.172 120.400 -0.000 0.000 2.527 41 K HA -0.041 4.279 4.320 -0.000 0.000 0.278 41 K C 0.783 177.376 176.600 -0.011 0.000 0.981 41 K CA 0.219 56.502 56.287 -0.006 0.000 1.009 41 K CB 0.702 33.198 32.500 -0.007 0.000 0.895 41 K HN 0.359 nan 8.250 nan 0.000 0.493 42 K N 2.125 122.517 120.400 -0.013 0.000 2.218 42 K HA -0.228 4.092 4.320 -0.000 0.000 0.205 42 K C 1.647 178.235 176.600 -0.020 0.000 1.046 42 K CA 1.613 57.891 56.287 -0.016 0.000 0.933 42 K CB 0.008 32.497 32.500 -0.019 0.000 0.728 42 K HN 0.628 nan 8.250 nan 0.000 0.454 43 A N 0.896 123.703 122.820 -0.023 0.000 1.972 43 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 43 A C 2.265 179.839 177.584 -0.017 0.000 1.169 43 A CA 1.712 53.734 52.037 -0.025 0.000 0.635 43 A CB -0.718 18.268 19.000 -0.023 0.000 0.810 43 A HN 0.481 nan 8.150 nan 0.000 0.446 44 A N -0.100 122.711 122.820 -0.015 0.000 1.869 44 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 44 A C 1.822 179.395 177.584 -0.020 0.000 1.203 44 A CA 2.436 54.462 52.037 -0.018 0.000 0.638 44 A CB -1.194 17.792 19.000 -0.025 0.000 0.831 44 A HN 1.200 nan 8.150 nan 0.000 0.450 45 V N -3.225 116.679 119.914 -0.017 0.000 3.099 45 V HA 0.351 4.471 4.120 -0.000 0.000 0.356 45 V C 1.183 177.285 176.094 0.013 0.000 1.364 45 V CA 0.006 62.301 62.300 -0.009 0.000 1.229 45 V CB 0.091 31.905 31.823 -0.015 0.000 1.227 45 V HN 0.408 nan 8.190 nan 0.000 0.493 46 L N 1.309 122.539 121.223 0.012 0.000 2.435 46 L HA 0.244 4.584 4.340 -0.000 0.000 0.195 46 L C 2.391 179.299 176.870 0.063 0.000 1.072 46 L CA 2.469 57.328 54.840 0.032 0.000 0.833 46 L CB 0.586 42.622 42.059 -0.038 0.000 1.081 46 L HN 0.368 nan 8.230 nan 0.000 0.485 47 V N -2.165 117.760 119.914 0.019 0.000 2.788 47 V HA -0.061 4.059 4.120 -0.000 0.000 0.251 47 V C 2.451 178.558 176.094 0.021 0.000 1.068 47 V CA 1.439 63.753 62.300 0.023 0.000 1.090 47 V CB -0.711 31.110 31.823 -0.003 0.000 0.710 47 V HN 0.404 nan 8.190 nan 0.000 0.467 48 K N 1.209 121.615 120.400 0.010 0.000 2.026 48 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 48 K C 2.373 178.976 176.600 0.004 0.000 1.048 48 K CA 2.035 58.323 56.287 0.001 0.000 0.929 48 K CB -0.314 32.179 32.500 -0.012 0.000 0.713 48 K HN 0.560 nan 8.250 nan 0.000 0.439 49 K N 0.505 120.914 120.400 0.014 0.000 2.160 49 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 49 K C 1.704 178.308 176.600 0.007 0.000 1.047 49 K CA 1.459 57.752 56.287 0.011 0.000 0.930 49 K CB 0.060 32.575 32.500 0.025 0.000 0.720 49 K HN 0.037 nan 8.250 nan 0.000 0.450 50 V N 1.304 121.233 119.914 0.025 0.000 2.231 50 V HA -0.238 3.882 4.120 -0.000 0.000 0.240 50 V C 2.273 178.365 176.094 -0.003 0.000 1.039 50 V CA 1.577 63.885 62.300 0.012 0.000 0.998 50 V CB -0.585 31.259 31.823 0.034 0.000 0.639 50 V HN 0.354 nan 8.190 nan 0.000 0.451 51 L N 0.331 121.554 121.223 -0.001 0.000 2.043 51 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 51 L C 2.395 179.262 176.870 -0.005 0.000 1.075 51 L CA 2.068 56.905 54.840 -0.004 0.000 0.752 51 L CB -0.802 41.256 42.059 -0.002 0.000 0.891 51 L HN 0.389 nan 8.230 nan 0.000 0.432 52 E N -1.337 118.859 120.200 -0.005 0.000 2.153 52 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 52 E C 2.240 178.835 176.600 -0.009 0.000 0.988 52 E CA 1.230 57.626 56.400 -0.007 0.000 0.811 52 E CB -0.103 29.591 29.700 -0.010 0.000 0.746 52 E HN 0.587 nan 8.360 nan 0.000 0.466 53 S N -0.095 115.597 115.700 -0.014 0.000 2.406 53 S HA -0.047 4.423 4.470 -0.000 0.000 0.228 53 S C 1.990 176.580 174.600 -0.016 0.000 1.020 53 S CA 0.882 59.069 58.200 -0.021 0.000 0.965 53 S CB 0.038 63.219 63.200 -0.032 0.000 0.798 53 S HN 0.317 nan 8.310 nan 0.000 0.488 54 A N 1.345 124.158 122.820 -0.012 0.000 1.898 54 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 54 A C 1.958 179.542 177.584 0.001 0.000 1.181 54 A CA 1.447 53.479 52.037 -0.008 0.000 0.620 54 A CB -0.810 18.184 19.000 -0.009 0.000 0.819 54 A HN 0.528 nan 8.150 nan 0.000 0.442 55 I N 0.327 120.898 120.570 0.003 0.000 2.194 55 I HA -0.312 3.858 4.170 -0.000 0.000 0.246 55 I C 2.842 178.967 176.117 0.014 0.000 1.093 55 I CA 1.501 62.806 61.300 0.008 0.000 1.355 55 I CB -0.509 37.495 38.000 0.007 0.000 1.046 55 I HN 0.336 nan 8.210 nan 0.000 0.413 56 A N -0.002 122.824 122.820 0.009 0.000 1.898 56 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 56 A C 2.023 179.626 177.584 0.033 0.000 1.181 56 A CA 1.930 53.977 52.037 0.017 0.000 0.620 56 A CB -1.093 17.906 19.000 -0.003 0.000 0.819 56 A HN 0.573 nan 8.150 nan 0.000 0.442 57 N N -0.187 118.523 118.700 0.018 0.000 2.609 57 N HA 0.130 4.870 4.740 -0.000 0.000 0.190 57 N C 1.275 176.812 175.510 0.044 0.000 1.157 57 N CA 0.575 53.643 53.050 0.029 0.000 0.918 57 N CB -0.011 38.480 38.487 0.007 0.000 0.978 57 N HN 0.539 nan 8.380 nan 0.000 0.448 58 A N 0.305 123.148 122.820 0.038 0.000 2.055 58 A HA 0.099 4.419 4.320 -0.000 0.000 0.205 58 A C 1.928 179.533 177.584 0.035 0.000 1.235 58 A CA 0.103 52.159 52.037 0.032 0.000 0.822 58 A CB 0.277 19.290 19.000 0.021 0.000 0.903 58 A HN 0.024 nan 8.150 nan 0.000 0.473 59 E N -0.043 120.184 120.200 0.045 0.000 2.015 59 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 59 E C 1.868 178.503 176.600 0.059 0.000 0.991 59 E CA 1.398 57.825 56.400 0.045 0.000 0.802 59 E CB -0.586 29.143 29.700 0.048 0.000 0.759 59 E HN 0.779 nan 8.360 nan 0.000 0.447 60 H N 1.111 120.177 119.070 -0.006 0.000 2.307 60 H HA -0.019 4.537 4.556 0.000 0.000 0.303 60 H C 0.866 176.190 175.328 -0.006 0.000 1.073 60 H CA 1.039 57.083 56.048 -0.006 0.000 1.338 60 H CB 0.334 30.091 29.762 -0.008 0.000 1.389 60 H HN -0.000 nan 8.280 nan 0.000 0.503 61 N N 1.499 120.278 118.700 0.131 0.000 2.307 61 N HA -0.055 4.685 4.740 -0.000 0.000 0.278 61 N C -0.159 175.348 175.510 -0.005 0.000 1.313 61 N CA 0.273 53.356 53.050 0.055 0.000 0.938 61 N CB -0.334 38.212 38.487 0.099 0.000 1.057 61 N HN 0.369 nan 8.380 nan 0.000 0.479 62 D N -0.326 120.077 120.400 0.005 0.000 2.417 62 D HA 0.392 5.032 4.640 -0.000 0.000 0.250 62 D C 0.308 176.610 176.300 0.004 0.000 1.166 62 D CA -0.072 53.926 54.000 -0.003 0.000 0.881 62 D CB 0.146 40.947 40.800 0.002 0.000 1.164 62 D HN 0.617 nan 8.370 nan 0.000 0.467 63 G N 0.143 108.941 108.800 -0.002 0.000 2.957 63 G HA2 0.460 4.420 3.960 -0.000 0.000 0.636 63 G HA3 0.460 4.420 3.960 -0.000 0.000 0.636 63 G C -0.585 174.316 174.900 0.000 0.000 1.401 63 G CA -0.268 44.834 45.100 0.003 0.000 0.941 63 G HN 0.750 nan 8.290 nan 0.000 0.610 64 A N 1.834 124.654 122.820 0.000 0.000 3.699 64 A HA 0.788 5.108 4.320 -0.000 0.000 0.167 64 A C 0.653 178.239 177.584 0.004 0.000 1.780 64 A CA 0.095 52.132 52.037 -0.001 0.000 1.483 64 A CB -0.057 18.942 19.000 -0.003 0.000 1.720 64 A HN 0.748 nan 8.150 nan 0.000 0.671 65 D N 1.866 122.269 120.400 0.004 0.000 2.819 65 D HA -0.061 4.579 4.640 -0.000 0.000 0.236 65 D C 1.497 177.801 176.300 0.008 0.000 1.181 65 D CA 0.364 54.368 54.000 0.006 0.000 0.855 65 D CB 0.299 41.102 40.800 0.005 0.000 1.146 65 D HN 0.445 nan 8.370 nan 0.000 0.540 66 I N 0.246 120.822 120.570 0.009 0.000 2.850 66 I HA -0.197 3.973 4.170 -0.000 0.000 0.266 66 I C 0.820 176.943 176.117 0.011 0.000 1.257 66 I CA 0.904 62.210 61.300 0.011 0.000 1.465 66 I CB -0.562 37.445 38.000 0.012 0.000 1.091 66 I HN -0.023 nan 8.210 nan 0.000 0.467 67 D N 2.452 122.858 120.400 0.010 0.000 2.315 67 D HA -0.158 4.482 4.640 -0.000 0.000 0.211 67 D C 0.405 176.711 176.300 0.010 0.000 0.977 67 D CA 1.581 55.587 54.000 0.010 0.000 0.894 67 D CB -0.232 40.573 40.800 0.009 0.000 0.910 67 D HN 0.713 nan 8.370 nan 0.000 0.490 68 D N -0.284 120.122 120.400 0.010 0.000 2.879 68 D HA 0.124 4.764 4.640 -0.000 0.000 0.351 68 D C -0.479 175.828 176.300 0.011 0.000 1.239 68 D CA -0.411 53.596 54.000 0.010 0.000 0.771 68 D CB -0.331 40.475 40.800 0.009 0.000 1.176 68 D HN -0.059 nan 8.370 nan 0.000 0.496 69 L N 0.912 122.143 121.223 0.013 0.000 2.581 69 L HA 0.269 4.609 4.340 -0.000 0.000 0.241 69 L C -0.043 176.836 176.870 0.016 0.000 1.265 69 L CA -0.603 54.246 54.840 0.014 0.000 0.954 69 L CB 0.906 42.973 42.059 0.014 0.000 1.269 69 L HN -0.120 nan 8.230 nan 0.000 0.475 70 K N 0.584 120.994 120.400 0.016 0.000 2.367 70 K HA 0.009 4.329 4.320 -0.000 0.000 0.275 70 K C 0.402 177.015 176.600 0.022 0.000 1.125 70 K CA 0.140 56.438 56.287 0.018 0.000 1.133 70 K CB 0.408 32.919 32.500 0.018 0.000 0.875 70 K HN 0.157 nan 8.250 nan 0.000 0.467 71 V N 5.903 125.830 119.914 0.022 0.000 2.456 71 V HA -0.124 3.996 4.120 -0.000 0.000 0.247 71 V C 1.160 177.274 176.094 0.033 0.000 1.056 71 V CA 0.727 63.042 62.300 0.025 0.000 1.203 71 V CB -1.274 30.562 31.823 0.021 0.000 1.185 71 V HN 1.007 nan 8.190 nan 0.000 0.477 72 T N 4.657 119.233 114.554 0.037 0.000 2.536 72 T HA -0.027 4.323 4.350 -0.000 0.000 0.236 72 T C 0.869 175.610 174.700 0.068 0.000 1.227 72 T CA 0.465 62.593 62.100 0.046 0.000 1.505 72 T CB -0.162 68.732 68.868 0.044 0.000 0.969 72 T HN 0.542 nan 8.240 nan 0.000 0.390 73 K N 2.065 122.521 120.400 0.093 0.000 2.382 73 K HA 0.486 4.806 4.320 -0.000 0.000 0.275 73 K C -0.290 176.405 176.600 0.160 0.000 1.009 73 K CA -0.081 56.304 56.287 0.164 0.000 0.970 73 K CB 0.746 33.386 32.500 0.234 0.000 0.934 73 K HN 0.630 nan 8.250 nan 0.000 0.479 74 I N 3.288 123.997 120.570 0.232 0.000 2.702 74 I HA 0.354 4.524 4.170 -0.000 0.000 0.287 74 I C -2.011 174.258 176.117 0.253 0.000 1.342 74 I CA -0.827 60.547 61.300 0.123 0.000 1.063 74 I CB 0.921 38.955 38.000 0.057 0.000 1.331 74 I HN 0.598 nan 8.210 nan 0.000 0.427 75 F N 6.639 126.603 119.950 0.023 0.000 2.622 75 F HA 0.653 5.180 4.527 -0.000 0.000 0.318 75 F C -1.578 174.242 175.800 0.033 0.000 1.135 75 F CA -1.128 56.887 58.000 0.024 0.000 1.015 75 F CB 0.674 39.688 39.000 0.022 0.000 1.275 75 F HN 0.221 nan 8.300 nan 0.000 0.457 76 V N 1.948 121.938 119.914 0.127 0.000 2.532 76 V HA 0.768 4.888 4.120 -0.000 0.000 0.295 76 V C -1.184 174.992 176.094 0.137 0.000 1.041 76 V CA 0.110 62.450 62.300 0.067 0.000 0.926 76 V CB 1.731 33.571 31.823 0.028 0.000 0.992 76 V HN 0.931 nan 8.190 nan 0.000 0.457 77 D N 2.874 123.351 120.400 0.128 0.000 2.477 77 D HA 0.449 5.089 4.640 -0.000 0.000 0.234 77 D C -1.051 175.280 176.300 0.052 0.000 1.048 77 D CA -0.622 53.460 54.000 0.136 0.000 0.959 77 D CB 1.444 42.371 40.800 0.211 0.000 1.408 77 D HN 0.717 nan 8.370 nan 0.000 0.496 78 E N 0.229 120.446 120.200 0.028 0.000 2.338 78 E HA 0.467 4.817 4.350 -0.000 0.000 0.272 78 E C 0.103 176.634 176.600 -0.115 0.000 1.029 78 E CA -0.372 56.000 56.400 -0.047 0.000 0.872 78 E CB 1.163 30.851 29.700 -0.019 0.000 1.015 78 E HN 0.465 nan 8.360 nan 0.000 0.417 79 G N 2.709 111.349 108.800 -0.266 0.000 2.990 79 G HA2 0.364 4.324 3.960 -0.000 0.000 0.208 79 G HA3 0.364 4.324 3.960 -0.000 0.000 0.208 79 G C -2.359 172.435 174.900 -0.176 0.000 1.334 79 G CA -0.957 43.904 45.100 -0.398 0.000 1.024 79 G HN 0.390 nan 8.290 nan 0.000 0.574 80 P HA 0.230 nan 4.420 nan 0.000 0.271 80 P C -0.189 177.049 177.300 -0.104 0.000 1.380 80 P CA -0.073 62.964 63.100 -0.104 0.000 0.992 80 P CB 0.708 32.332 31.700 -0.127 0.000 1.230 81 S N 4.283 119.939 115.700 -0.074 0.000 2.544 81 S HA 0.105 4.575 4.470 -0.000 0.000 0.290 81 S C 0.717 175.285 174.600 -0.053 0.000 1.276 81 S CA 0.049 58.212 58.200 -0.061 0.000 1.075 81 S CB -0.213 62.961 63.200 -0.043 0.000 0.849 81 S HN 0.381 nan 8.310 nan 0.000 0.494 82 M N 4.820 124.389 119.600 -0.052 0.000 2.084 82 M HA 0.202 4.682 4.480 -0.000 0.000 0.351 82 M C -0.042 176.240 176.300 -0.029 0.000 1.240 82 M CA -0.652 54.623 55.300 -0.042 0.000 1.083 82 M CB 0.684 33.258 32.600 -0.044 0.000 1.593 82 M HN 0.315 nan 8.290 nan 0.000 0.463 83 K N 3.847 124.232 120.400 -0.023 0.000 2.383 83 K HA 0.391 4.711 4.320 -0.000 0.000 0.286 83 K C -0.346 176.245 176.600 -0.014 0.000 1.051 83 K CA -0.026 56.251 56.287 -0.017 0.000 0.974 83 K CB 0.801 33.292 32.500 -0.014 0.000 0.968 83 K HN 0.584 nan 8.250 nan 0.000 0.475 84 R N 1.321 121.813 120.500 -0.013 0.000 2.869 84 R HA 0.563 4.903 4.340 -0.000 0.000 0.263 84 R C -1.093 175.202 176.300 -0.009 0.000 1.066 84 R CA -0.772 55.322 56.100 -0.011 0.000 0.960 84 R CB 1.029 31.322 30.300 -0.011 0.000 1.221 84 R HN 0.587 nan 8.270 nan 0.000 0.474 85 I N -0.979 119.587 120.570 -0.007 0.000 2.545 85 I HA 0.560 4.730 4.170 -0.000 0.000 0.292 85 I C -0.922 175.191 176.117 -0.006 0.000 1.040 85 I CA -0.717 60.580 61.300 -0.006 0.000 1.068 85 I CB 2.020 40.017 38.000 -0.005 0.000 1.251 85 I HN 0.243 nan 8.210 nan 0.000 0.424 86 M N 6.637 126.233 119.600 -0.006 0.000 2.085 86 M HA 0.488 4.968 4.480 -0.000 0.000 0.309 86 M C -2.796 173.501 176.300 -0.004 0.000 0.947 86 M CA -2.434 52.863 55.300 -0.005 0.000 0.918 86 M CB 2.371 34.967 32.600 -0.006 0.000 1.504 86 M HN 0.421 nan 8.290 nan 0.000 0.420 87 P HA 0.325 nan 4.420 nan 0.000 0.280 87 P C -0.720 176.579 177.300 -0.003 0.000 1.300 87 P CA -0.129 62.969 63.100 -0.003 0.000 0.785 87 P CB 0.880 32.579 31.700 -0.003 0.000 0.874 88 R N 2.756 123.255 120.500 -0.003 0.000 2.705 88 R HA 0.689 5.029 4.340 -0.000 0.000 0.246 88 R C 0.349 176.648 176.300 -0.002 0.000 1.142 88 R CA -0.631 55.468 56.100 -0.003 0.000 1.114 88 R CB 0.515 30.814 30.300 -0.003 0.000 1.256 88 R HN 0.497 nan 8.270 nan 0.000 0.536 89 A N 0.987 123.806 122.820 -0.002 0.000 2.521 89 A HA 0.066 4.386 4.320 -0.000 0.000 0.237 89 A C -0.254 177.329 177.584 -0.002 0.000 1.087 89 A CA 0.680 52.716 52.037 -0.002 0.000 0.777 89 A CB -0.171 18.828 19.000 -0.002 0.000 1.035 89 A HN 0.828 nan 8.150 nan 0.000 0.510 90 K N -0.658 119.741 120.400 -0.002 0.000 3.104 90 K HA -0.264 4.056 4.320 -0.000 0.000 0.285 90 K C 0.897 177.496 176.600 -0.002 0.000 1.136 90 K CA 1.115 57.401 56.287 -0.001 0.000 0.842 90 K CB -2.192 30.307 32.500 -0.001 0.000 1.217 90 K HN 2.386 nan 8.250 nan 0.000 0.467 91 G N 0.464 109.263 108.800 -0.002 0.000 2.160 91 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.244 91 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.244 91 G C -0.194 174.704 174.900 -0.002 0.000 1.022 91 G CA 0.521 45.620 45.100 -0.002 0.000 0.741 91 G HN 0.360 nan 8.290 nan 0.000 0.508 92 R N 0.105 120.604 120.500 -0.002 0.000 2.312 92 R HA 0.668 5.008 4.340 -0.000 0.000 0.311 92 R C 0.394 176.692 176.300 -0.003 0.000 1.004 92 R CA 0.268 56.367 56.100 -0.002 0.000 0.902 92 R CB 1.475 31.774 30.300 -0.002 0.000 1.073 92 R HN 0.494 nan 8.270 nan 0.000 0.457 93 A N 3.104 125.922 122.820 -0.003 0.000 2.276 93 A HA 0.353 4.673 4.320 -0.000 0.000 0.316 93 A C -0.815 176.767 177.584 -0.004 0.000 1.229 93 A CA -0.737 51.298 52.037 -0.003 0.000 0.851 93 A CB 0.714 19.712 19.000 -0.003 0.000 1.165 93 A HN 0.637 nan 8.150 nan 0.000 0.513 94 D N -0.010 120.387 120.400 -0.005 0.000 2.466 94 D HA 0.510 5.150 4.640 -0.000 0.000 0.262 94 D C 1.195 177.492 176.300 -0.006 0.000 1.177 94 D CA -0.360 53.637 54.000 -0.005 0.000 1.035 94 D CB 0.779 41.575 40.800 -0.005 0.000 1.105 94 D HN 0.492 nan 8.370 nan 0.000 0.551 95 R N 0.234 120.730 120.500 -0.007 0.000 2.146 95 R HA 0.279 4.619 4.340 -0.000 0.000 0.206 95 R C 0.449 176.743 176.300 -0.010 0.000 1.049 95 R CA -0.004 56.090 56.100 -0.008 0.000 1.029 95 R CB -0.275 30.020 30.300 -0.009 0.000 0.949 95 R HN 0.590 nan 8.270 nan 0.000 0.471 96 I N 2.585 123.149 120.570 -0.011 0.000 3.704 96 I HA -0.228 3.942 4.170 -0.000 0.000 0.126 96 I C -1.291 174.817 176.117 -0.016 0.000 1.017 96 I CA -0.154 61.139 61.300 -0.012 0.000 2.740 96 I CB -0.015 37.979 38.000 -0.011 0.000 1.302 96 I HN 0.046 nan 8.210 nan 0.000 0.342 97 L N 7.283 128.495 121.223 -0.018 0.000 2.462 97 L HA 0.126 4.466 4.340 -0.000 0.000 0.272 97 L C 0.921 177.775 176.870 -0.027 0.000 1.166 97 L CA 0.671 55.498 54.840 -0.022 0.000 0.880 97 L CB 0.666 42.711 42.059 -0.023 0.000 1.142 97 L HN 0.470 nan 8.230 nan 0.000 0.473 98 K N 4.890 125.272 120.400 -0.031 0.000 2.385 98 K HA 0.288 4.608 4.320 -0.000 0.000 0.229 98 K C 0.122 176.693 176.600 -0.050 0.000 1.089 98 K CA -0.471 55.794 56.287 -0.036 0.000 1.060 98 K CB 0.667 33.148 32.500 -0.031 0.000 1.698 98 K HN 0.460 nan 8.250 nan 0.000 0.469 99 R N 0.419 120.888 120.500 -0.052 0.000 2.861 99 R HA 0.000 4.340 4.340 -0.000 0.000 0.268 99 R C 1.201 177.447 176.300 -0.089 0.000 1.027 99 R CA 0.637 56.696 56.100 -0.069 0.000 1.163 99 R CB 0.234 30.498 30.300 -0.060 0.000 1.060 99 R HN 0.549 nan 8.270 nan 0.000 0.483 100 T N -2.646 111.833 114.554 -0.125 0.000 2.602 100 T HA 0.677 5.027 4.350 -0.000 0.000 0.235 100 T C -0.445 174.141 174.700 -0.189 0.000 0.882 100 T CA -0.361 61.643 62.100 -0.160 0.000 1.123 100 T CB 1.323 70.065 68.868 -0.210 0.000 1.662 100 T HN 0.675 nan 8.240 nan 0.000 0.536 101 S N -0.600 114.941 115.700 -0.264 0.000 2.622 101 S HA 0.436 4.906 4.470 -0.000 0.000 0.275 101 S C -2.032 172.426 174.600 -0.237 0.000 1.112 101 S CA -1.019 57.037 58.200 -0.240 0.000 0.837 101 S CB 0.832 63.952 63.200 -0.133 0.000 1.082 101 S HN 0.911 nan 8.310 nan 0.000 0.456 102 H N 1.112 120.178 119.070 -0.008 0.000 2.645 102 H HA 0.441 4.997 4.556 0.000 0.000 0.257 102 H C -0.796 174.513 175.328 -0.032 0.000 1.269 102 H CA -0.905 55.150 56.048 0.011 0.000 1.409 102 H CB 0.267 30.050 29.762 0.035 0.000 1.434 102 H HN 0.518 nan 8.280 nan 0.000 0.505 103 I N 2.922 123.540 120.570 0.080 0.000 2.691 103 I HA -0.069 4.101 4.170 -0.000 0.000 0.288 103 I C 0.753 176.818 176.117 -0.086 0.000 1.143 103 I CA 0.690 61.982 61.300 -0.013 0.000 1.364 103 I CB -0.191 37.811 38.000 0.004 0.000 1.435 103 I HN 0.281 nan 8.210 nan 0.000 0.551 104 T N 5.711 120.103 114.554 -0.269 0.000 2.837 104 T HA 0.671 5.021 4.350 -0.000 0.000 0.285 104 T C -0.096 174.317 174.700 -0.478 0.000 0.984 104 T CA -0.530 61.280 62.100 -0.484 0.000 1.049 104 T CB 1.396 69.673 68.868 -0.986 0.000 0.947 104 T HN 0.192 nan 8.240 nan 0.000 0.472 105 V N 3.128 122.868 119.914 -0.289 0.000 2.888 105 V HA 0.610 4.730 4.120 -0.000 0.000 0.309 105 V C -0.849 175.193 176.094 -0.086 0.000 1.114 105 V CA -0.775 61.430 62.300 -0.158 0.000 0.940 105 V CB 2.422 34.197 31.823 -0.081 0.000 1.021 105 V HN 0.715 nan 8.190 nan 0.000 0.426 106 V N 4.049 123.951 119.914 -0.020 0.000 2.623 106 V HA 0.583 4.703 4.120 -0.000 0.000 0.304 106 V C -0.801 175.310 176.094 0.028 0.000 1.054 106 V CA -0.671 61.641 62.300 0.020 0.000 0.882 106 V CB 2.096 33.962 31.823 0.072 0.000 1.002 106 V HN 0.653 nan 8.190 nan 0.000 0.424 107 V N 4.467 124.393 119.914 0.020 0.000 2.398 107 V HA 0.630 4.750 4.120 -0.000 0.000 0.282 107 V C 0.061 176.168 176.094 0.021 0.000 1.014 107 V CA 0.322 62.634 62.300 0.021 0.000 0.838 107 V CB 1.650 33.481 31.823 0.014 0.000 1.018 107 V HN 0.949 nan 8.190 nan 0.000 0.432 108 S N 3.240 118.955 115.700 0.024 0.000 2.566 108 S HA 0.327 4.797 4.470 -0.000 0.000 0.277 108 S C 1.037 175.647 174.600 0.018 0.000 1.150 108 S CA 0.489 58.702 58.200 0.022 0.000 1.032 108 S CB 1.386 64.600 63.200 0.025 0.000 1.157 108 S HN 1.037 nan 8.310 nan 0.000 0.507 109 D N -0.681 119.728 120.400 0.016 0.000 2.338 109 D HA 0.146 4.786 4.640 -0.000 0.000 0.208 109 D C 0.942 177.249 176.300 0.012 0.000 0.997 109 D CA 0.208 54.216 54.000 0.013 0.000 0.880 109 D CB 0.240 41.047 40.800 0.011 0.000 0.980 109 D HN 0.254 nan 8.370 nan 0.000 0.509 110 R N 0.000 120.508 120.500 0.014 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.108 56.100 0.013 0.000 0.921 110 R CB 0.000 30.307 30.300 0.011 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535