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 2pos_1_A DATA FIRST_RESID 1 DATA SEQUENCE WEETKEcAFT EFFKLAPLAS NPALSVcQDA SGWQMLPPAG YPTPEQLKLM DATA SEQUENCE cGTAEcFTLI DAIKALNPND cILVFGDVRL NVKKLVTEFE PScF 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.524 176.519 0.009 0.000 1.175 1 W CA 0.000 57.347 57.345 0.004 0.000 1.226 1 W CB 0.000 29.466 29.460 0.009 0.000 1.126 2 E N 1.566 121.940 120.200 0.290 0.000 2.351 2 E HA 0.110 4.446 4.350 -0.022 0.000 0.266 2 E C 0.426 177.120 176.600 0.156 0.000 1.031 2 E CA 0.921 57.421 56.400 0.166 0.000 0.911 2 E CB 0.750 30.530 29.700 0.132 0.000 0.986 2 E HN 0.351 nan 8.360 nan 0.000 0.446 3 E N 2.678 122.946 120.200 0.113 0.000 2.601 3 E HA 0.105 4.442 4.350 -0.022 0.000 0.219 3 E C 0.273 176.916 176.600 0.072 0.000 0.964 3 E CA 0.268 56.727 56.400 0.099 0.000 1.050 3 E CB 0.993 30.748 29.700 0.092 0.000 1.068 3 E HN 0.497 nan 8.360 nan 0.000 0.496 4 T N 0.292 114.882 114.554 0.061 0.000 3.138 4 T HA 0.081 4.418 4.350 -0.022 0.000 0.245 4 T C 0.878 175.603 174.700 0.042 0.000 0.982 4 T CA -0.151 61.977 62.100 0.047 0.000 1.134 4 T CB 0.914 69.805 68.868 0.038 0.000 1.032 4 T HN -0.108 nan 8.240 nan 0.000 0.442 5 K N 2.872 123.297 120.400 0.042 0.000 2.447 5 K HA 0.056 4.363 4.320 -0.022 0.000 0.281 5 K C -0.553 176.066 176.600 0.032 0.000 1.031 5 K CA 0.397 56.705 56.287 0.035 0.000 1.019 5 K CB 0.371 32.892 32.500 0.035 0.000 0.918 5 K HN 0.302 nan 8.250 nan 0.000 0.476 6 E N 3.067 123.283 120.200 0.028 0.000 2.266 6 E HA 0.145 4.482 4.350 -0.022 0.000 0.277 6 E C -0.466 176.138 176.600 0.007 0.000 1.018 6 E CA -0.944 55.468 56.400 0.020 0.000 0.840 6 E CB 1.123 30.844 29.700 0.034 0.000 1.082 6 E HN 0.582 nan 8.360 nan 0.000 0.395 7 c N 2.592 121.176 118.600 -0.026 0.000 2.662 7 c HA 0.342 4.899 4.570 -0.022 0.000 0.420 7 c C 1.014 175.093 174.090 -0.017 0.000 1.314 7 c CA -0.698 55.598 56.329 -0.055 0.000 1.963 7 c CB -0.506 41.909 42.510 -0.158 0.000 2.686 7 c HN 0.768 nan 8.230 nan 0.000 0.609 8 A N 2.107 124.927 122.820 0.000 0.000 2.466 8 A HA 0.250 4.557 4.320 -0.022 0.000 0.238 8 A C 0.780 178.397 177.584 0.056 0.000 1.074 8 A CA -0.224 51.846 52.037 0.055 0.000 0.774 8 A CB -0.173 18.861 19.000 0.056 0.000 1.015 8 A HN 0.927 nan 8.150 nan 0.000 0.498 9 F N 1.850 121.807 119.950 0.010 0.000 2.250 9 F HA -0.196 4.318 4.527 -0.022 0.000 0.301 9 F C 2.608 178.321 175.800 -0.146 0.000 1.077 9 F CA 2.580 60.606 58.000 0.043 0.000 1.348 9 F CB -0.338 38.677 39.000 0.024 0.000 1.040 9 F HN 0.681 nan 8.300 nan 0.000 0.509 10 T N -2.484 112.034 114.554 -0.060 0.000 2.897 10 T HA -0.259 4.078 4.350 -0.022 0.000 0.271 10 T C 1.697 176.281 174.700 -0.193 0.000 1.084 10 T CA 1.369 63.404 62.100 -0.108 0.000 1.123 10 T CB -0.558 68.410 68.868 0.166 0.000 0.865 10 T HN 0.366 nan 8.240 nan 0.000 0.496 11 E N 0.852 120.908 120.200 -0.240 0.000 2.118 11 E HA -0.077 4.260 4.350 -0.022 0.000 0.195 11 E C 1.529 177.903 176.600 -0.376 0.000 0.992 11 E CA 1.119 57.353 56.400 -0.276 0.000 0.804 11 E CB -0.771 28.735 29.700 -0.324 0.000 0.741 11 E HN 0.694 nan 8.360 nan 0.000 0.458 12 F N -0.627 118.978 119.950 -0.576 0.000 2.161 12 F HA -0.156 4.356 4.527 -0.026 0.000 0.300 12 F C 1.849 177.451 175.800 -0.330 0.000 1.089 12 F CA 1.228 58.876 58.000 -0.586 0.000 1.282 12 F CB -0.378 38.018 39.000 -1.006 0.000 1.010 12 F HN 0.075 nan 8.300 nan 0.000 0.485 13 F N 0.121 120.065 119.950 -0.009 0.000 2.269 13 F HA -0.174 4.338 4.527 -0.026 0.000 0.301 13 F C 2.105 177.898 175.800 -0.012 0.000 1.082 13 F CA 0.602 58.606 58.000 0.006 0.000 1.360 13 F CB -0.552 38.468 39.000 0.033 0.000 1.041 13 F HN -0.129 nan 8.300 nan 0.000 0.512 14 K N 0.677 121.144 120.400 0.112 0.000 2.211 14 K HA -0.136 4.171 4.320 -0.022 0.000 0.204 14 K C 1.665 178.278 176.600 0.022 0.000 1.047 14 K CA 0.972 57.287 56.287 0.047 0.000 0.935 14 K CB -0.267 32.226 32.500 -0.011 0.000 0.728 14 K HN 0.373 nan 8.250 nan 0.000 0.452 15 L N 0.125 121.354 121.223 0.009 0.000 2.552 15 L HA -0.003 4.324 4.340 -0.022 0.000 0.227 15 L C 2.318 179.193 176.870 0.009 0.000 1.146 15 L CA 0.000 54.833 54.840 -0.013 0.000 0.858 15 L CB -0.492 41.541 42.059 -0.043 0.000 0.969 15 L HN 0.132 nan 8.230 nan 0.000 0.451 16 A N 1.336 124.183 122.820 0.045 0.000 1.917 16 A HA -0.150 4.157 4.320 -0.022 0.000 0.219 16 A C 0.076 177.667 177.584 0.012 0.000 1.182 16 A CA 1.657 53.718 52.037 0.039 0.000 0.633 16 A CB -1.681 17.353 19.000 0.056 0.000 0.819 16 A HN 0.296 nan 8.150 nan 0.000 0.448 17 P HA -0.134 nan 4.420 nan 0.000 0.219 17 P C 1.248 178.543 177.300 -0.007 0.000 1.146 17 P CA 0.762 63.863 63.100 0.002 0.000 0.808 17 P CB -0.183 31.519 31.700 0.003 0.000 0.779 18 L N -1.217 119.997 121.223 -0.015 0.000 2.131 18 L HA -0.154 4.173 4.340 -0.022 0.000 0.210 18 L C 2.358 179.210 176.870 -0.030 0.000 1.092 18 L CA 1.376 56.200 54.840 -0.027 0.000 0.759 18 L CB -1.141 40.891 42.059 -0.045 0.000 0.903 18 L HN -0.022 nan 8.230 nan 0.000 0.435 19 A N -0.016 122.788 122.820 -0.027 0.000 2.067 19 A HA -0.128 4.179 4.320 -0.022 0.000 0.219 19 A C 2.222 179.794 177.584 -0.020 0.000 1.158 19 A CA 1.629 53.649 52.037 -0.028 0.000 0.661 19 A CB -0.357 18.629 19.000 -0.023 0.000 0.801 19 A HN 0.505 nan 8.150 nan 0.000 0.452 20 S N -0.819 114.873 115.700 -0.013 0.000 2.568 20 S HA 0.157 4.614 4.470 -0.022 0.000 0.232 20 S C 0.150 174.747 174.600 -0.006 0.000 0.975 20 S CA -0.478 57.717 58.200 -0.009 0.000 0.949 20 S CB -0.272 62.924 63.200 -0.005 0.000 0.829 20 S HN 0.389 nan 8.310 nan 0.000 0.479 21 N N 2.447 121.141 118.700 -0.009 0.000 2.444 21 N HA 0.396 5.123 4.740 -0.022 0.000 0.262 21 N C -2.327 173.181 175.510 -0.004 0.000 0.974 21 N CA -2.072 50.975 53.050 -0.004 0.000 0.933 21 N CB 1.834 40.319 38.487 -0.004 0.000 1.137 21 N HN -0.087 nan 8.380 nan 0.000 0.498 22 P HA -0.056 nan 4.420 nan 0.000 0.219 22 P C 0.806 178.110 177.300 0.007 0.000 1.146 22 P CA 0.878 63.980 63.100 0.003 0.000 0.808 22 P CB 0.283 31.987 31.700 0.008 0.000 0.779 23 A N -0.711 122.116 122.820 0.012 0.000 2.019 23 A HA -0.167 4.140 4.320 -0.022 0.000 0.219 23 A C 2.058 179.650 177.584 0.013 0.000 1.164 23 A CA 1.162 53.212 52.037 0.020 0.000 0.644 23 A CB -1.482 17.535 19.000 0.027 0.000 0.805 23 A HN 0.171 nan 8.150 nan 0.000 0.449 24 L N -0.164 121.056 121.223 -0.005 0.000 1.970 24 L HA -0.143 4.184 4.340 -0.022 0.000 0.212 24 L C 2.642 179.496 176.870 -0.026 0.000 1.071 24 L CA 2.733 57.558 54.840 -0.025 0.000 0.751 24 L CB -0.860 41.169 42.059 -0.049 0.000 0.889 24 L HN 0.338 nan 8.230 nan 0.000 0.432 25 S N -1.379 114.308 115.700 -0.023 0.000 2.368 25 S HA -0.161 4.295 4.470 -0.022 0.000 0.225 25 S C 1.961 176.561 174.600 -0.000 0.000 1.030 25 S CA 1.581 59.769 58.200 -0.020 0.000 0.999 25 S CB -0.494 62.696 63.200 -0.016 0.000 0.844 25 S HN 0.319 nan 8.310 nan 0.000 0.459 26 V N 0.884 120.806 119.914 0.013 0.000 2.343 26 V HA -0.179 3.928 4.120 -0.022 0.000 0.247 26 V C 2.760 178.880 176.094 0.045 0.000 1.051 26 V CA 1.813 64.131 62.300 0.029 0.000 1.036 26 V CB -1.141 30.704 31.823 0.036 0.000 0.654 26 V HN 0.825 nan 8.190 nan 0.000 0.451 27 c N -0.204 118.427 118.600 0.051 0.000 2.453 27 c HA -0.176 4.381 4.570 -0.022 0.000 0.277 27 c C 2.870 177.021 174.090 0.103 0.000 1.262 27 c CA 1.480 57.858 56.329 0.082 0.000 1.718 27 c CB -0.936 41.625 42.510 0.086 0.000 2.031 27 c HN 0.630 nan 8.230 nan 0.000 0.480 28 Q N 0.117 119.950 119.800 0.057 0.000 2.050 28 Q HA -0.177 4.150 4.340 -0.022 0.000 0.202 28 Q C 1.782 177.800 176.000 0.030 0.000 0.980 28 Q CA 1.956 57.772 55.803 0.021 0.000 0.840 28 Q CB -0.256 28.431 28.738 -0.084 0.000 0.898 28 Q HN 0.659 nan 8.270 nan 0.000 0.424 29 D N 0.383 120.796 120.400 0.021 0.000 2.144 29 D HA -0.102 4.525 4.640 -0.022 0.000 0.200 29 D C 1.702 178.026 176.300 0.042 0.000 0.978 29 D CA 1.263 55.277 54.000 0.023 0.000 0.833 29 D CB -0.162 40.647 40.800 0.015 0.000 0.961 29 D HN 0.256 nan 8.370 nan 0.000 0.470 30 A N 0.538 123.391 122.820 0.056 0.000 1.930 30 A HA -0.106 4.200 4.320 -0.022 0.000 0.217 30 A C 2.266 179.896 177.584 0.077 0.000 1.175 30 A CA 2.101 54.177 52.037 0.064 0.000 0.627 30 A CB -0.276 18.768 19.000 0.073 0.000 0.815 30 A HN 0.319 nan 8.150 nan 0.000 0.443 31 S N -3.174 112.586 115.700 0.100 0.000 2.497 31 S HA 0.405 4.862 4.470 -0.022 0.000 0.218 31 S C 1.557 176.235 174.600 0.129 0.000 1.023 31 S CA 1.170 59.444 58.200 0.123 0.000 0.913 31 S CB 0.100 63.400 63.200 0.167 0.000 0.800 31 S HN 1.866 nan 8.310 nan 0.000 0.505 32 G N 0.490 109.357 108.800 0.112 0.000 2.179 32 G HA2 -0.307 3.640 3.960 -0.022 0.000 0.260 32 G HA3 -0.307 3.640 3.960 -0.022 0.000 0.260 32 G C -0.184 174.793 174.900 0.129 0.000 0.977 32 G CA 0.185 45.340 45.100 0.092 0.000 0.641 32 G HN 0.717 nan 8.290 nan 0.000 0.533 33 W N 2.754 124.046 121.300 -0.014 0.000 2.287 33 W HA 0.685 5.341 4.660 -0.007 0.000 0.313 33 W C 0.007 176.498 176.519 -0.047 0.000 1.267 33 W CA -0.625 56.704 57.345 -0.027 0.000 1.201 33 W CB 0.809 30.252 29.460 -0.029 0.000 1.196 33 W HN 0.116 nan 8.180 nan 0.000 0.536 34 Q N 6.347 125.635 119.800 -0.852 0.000 2.316 34 Q HA 0.224 4.551 4.340 -0.022 0.000 0.264 34 Q C 0.319 175.480 176.000 -1.398 0.000 0.987 34 Q CA -0.691 54.580 55.803 -0.888 0.000 0.852 34 Q CB 1.824 30.293 28.738 -0.450 0.000 1.287 34 Q HN 0.807 nan 8.270 nan 0.000 0.448 35 M N 2.254 121.133 119.600 -1.202 0.000 2.552 35 M HA 0.215 4.682 4.480 -0.022 0.000 0.264 35 M C -0.562 175.434 176.300 -0.507 0.000 1.159 35 M CA 1.353 56.116 55.300 -0.894 0.000 1.176 35 M CB 0.844 33.036 32.600 -0.679 0.000 1.327 35 M HN 0.498 nan 8.290 nan 0.000 0.481 36 L N 2.104 123.077 121.223 -0.417 0.000 2.377 36 L HA 0.493 4.820 4.340 -0.022 0.000 0.270 36 L C -2.278 174.428 176.870 -0.274 0.000 0.991 36 L CA -2.035 52.616 54.840 -0.316 0.000 0.851 36 L CB 1.122 43.053 42.059 -0.213 0.000 1.218 36 L HN 0.047 nan 8.230 nan 0.000 0.420 37 P HA 0.218 nan 4.420 nan 0.000 0.272 37 P C -2.578 174.423 177.300 -0.499 0.000 1.223 37 P CA -1.349 61.460 63.100 -0.485 0.000 0.784 37 P CB -0.137 31.345 31.700 -0.363 0.000 0.923 38 P HA 0.075 nan 4.420 nan 0.000 0.276 38 P C -0.142 177.017 177.300 -0.236 0.000 1.243 38 P CA 0.041 62.896 63.100 -0.409 0.000 0.768 38 P CB 0.825 32.337 31.700 -0.315 0.000 0.856 39 A N 3.261 125.934 122.820 -0.246 0.000 2.132 39 A HA 0.461 4.768 4.320 -0.022 0.000 0.213 39 A C 1.172 178.763 177.584 0.013 0.000 1.154 39 A CA 1.142 53.128 52.037 -0.086 0.000 0.753 39 A CB -0.881 18.055 19.000 -0.106 0.000 0.826 39 A HN 0.764 nan 8.150 nan 0.000 0.469 40 G N -1.775 107.023 108.800 -0.003 0.000 2.384 40 G HA2 -0.076 3.870 3.960 -0.022 0.000 0.200 40 G HA3 -0.076 3.870 3.960 -0.022 0.000 0.200 40 G C -0.504 174.435 174.900 0.065 0.000 1.205 40 G CA -0.410 44.659 45.100 -0.052 0.000 1.116 40 G HN 0.350 nan 8.290 nan 0.000 0.547 41 Y N 1.956 122.360 120.300 0.173 0.000 2.309 41 Y HA 0.484 5.022 4.550 -0.020 0.000 0.327 41 Y C -1.460 174.476 175.900 0.061 0.000 1.172 41 Y CA -1.080 57.067 58.100 0.078 0.000 1.280 41 Y CB 0.667 39.119 38.460 -0.014 0.000 1.234 41 Y HN 0.303 nan 8.280 nan 0.000 0.512 42 P HA -0.000 nan 4.420 nan 0.000 0.268 42 P C -0.197 177.113 177.300 0.018 0.000 1.205 42 P CA -0.259 62.757 63.100 -0.141 0.000 0.771 42 P CB 0.393 31.809 31.700 -0.472 0.000 0.858 43 T N 0.950 115.546 114.554 0.070 0.000 2.802 43 T HA 0.145 4.482 4.350 -0.022 0.000 0.305 43 T C -1.752 172.955 174.700 0.011 0.000 1.053 43 T CA -1.320 60.810 62.100 0.050 0.000 1.058 43 T CB -0.176 68.731 68.868 0.066 0.000 0.988 43 T HN 0.170 nan 8.240 nan 0.000 0.539 44 P HA -0.065 nan 4.420 nan 0.000 0.216 44 P C 1.291 178.592 177.300 0.000 0.000 1.150 44 P CA 1.036 64.129 63.100 -0.012 0.000 0.837 44 P CB 0.036 31.730 31.700 -0.011 0.000 0.786 45 E N -0.490 119.721 120.200 0.017 0.000 2.077 45 E HA -0.194 4.143 4.350 -0.022 0.000 0.193 45 E C 2.184 178.805 176.600 0.037 0.000 0.989 45 E CA 1.256 57.672 56.400 0.027 0.000 0.800 45 E CB -0.722 28.998 29.700 0.035 0.000 0.746 45 E HN 0.371 nan 8.360 nan 0.000 0.452 46 Q N -0.222 119.606 119.800 0.047 0.000 2.079 46 Q HA -0.119 4.208 4.340 -0.022 0.000 0.200 46 Q C 2.172 178.187 176.000 0.026 0.000 0.974 46 Q CA 0.912 56.754 55.803 0.065 0.000 0.840 46 Q CB -0.156 28.651 28.738 0.115 0.000 0.898 46 Q HN 0.184 nan 8.270 nan 0.000 0.430 47 L N 1.341 122.553 121.223 -0.017 0.000 2.042 47 L HA -0.223 4.104 4.340 -0.022 0.000 0.210 47 L C 2.182 179.048 176.870 -0.007 0.000 1.076 47 L CA 1.906 56.724 54.840 -0.036 0.000 0.749 47 L CB -0.434 41.580 42.059 -0.075 0.000 0.893 47 L HN 0.007 nan 8.230 nan 0.000 0.432 48 K N -0.511 119.890 120.400 0.002 0.000 2.020 48 K HA -0.213 4.094 4.320 -0.022 0.000 0.212 48 K C 2.026 178.655 176.600 0.048 0.000 1.050 48 K CA 2.186 58.484 56.287 0.019 0.000 0.929 48 K CB -0.504 32.008 32.500 0.021 0.000 0.714 48 K HN 0.406 nan 8.250 nan 0.000 0.443 49 L N -0.113 121.143 121.223 0.055 0.000 2.046 49 L HA -0.166 4.161 4.340 -0.022 0.000 0.208 49 L C 2.585 179.515 176.870 0.099 0.000 1.077 49 L CA 1.497 56.382 54.840 0.075 0.000 0.747 49 L CB -0.320 41.784 42.059 0.074 0.000 0.896 49 L HN 0.300 nan 8.230 nan 0.000 0.432 50 M N -1.324 118.333 119.600 0.094 0.000 2.108 50 M HA -0.260 4.207 4.480 -0.022 0.000 0.261 50 M C 2.408 178.819 176.300 0.185 0.000 1.066 50 M CA 1.551 56.922 55.300 0.119 0.000 1.107 50 M CB -0.648 32.009 32.600 0.095 0.000 1.356 50 M HN 0.375 nan 8.290 nan 0.000 0.406 51 c N 0.053 118.735 118.600 0.136 0.000 2.422 51 c HA -0.029 4.527 4.570 -0.022 0.000 0.286 51 c C 2.359 176.663 174.090 0.357 0.000 1.412 51 c CA 0.992 57.428 56.329 0.178 0.000 1.786 51 c CB -1.766 40.767 42.510 0.039 0.000 1.835 51 c HN 0.752 nan 8.230 nan 0.000 0.533 52 G N -0.664 108.278 108.800 0.237 0.000 3.337 52 G HA2 0.211 4.158 3.960 -0.022 0.000 0.246 52 G HA3 0.211 4.158 3.960 -0.022 0.000 0.246 52 G C 0.197 175.217 174.900 0.200 0.000 1.131 52 G CA 0.270 45.486 45.100 0.194 0.000 0.773 52 G HN 0.472 nan 8.290 nan 0.000 0.544 53 T N 1.050 115.770 114.554 0.277 0.000 2.833 53 T HA 0.500 4.837 4.350 -0.022 0.000 0.297 53 T C 1.386 176.291 174.700 0.342 0.000 1.015 53 T CA 0.159 62.397 62.100 0.229 0.000 0.963 53 T CB 1.664 70.631 68.868 0.165 0.000 0.955 53 T HN 0.121 nan 8.240 nan 0.000 0.449 54 A N 3.055 126.022 122.820 0.245 0.000 1.917 54 A HA -0.146 4.160 4.320 -0.022 0.000 0.219 54 A C 2.027 179.777 177.584 0.277 0.000 1.182 54 A CA 1.689 53.870 52.037 0.240 0.000 0.633 54 A CB -0.416 18.640 19.000 0.093 0.000 0.819 54 A HN 0.751 nan 8.150 nan 0.000 0.448 55 E N -0.945 119.364 120.200 0.182 0.000 2.204 55 E HA -0.118 4.219 4.350 -0.022 0.000 0.194 55 E C 1.865 178.531 176.600 0.110 0.000 0.989 55 E CA 1.118 57.594 56.400 0.127 0.000 0.824 55 E CB -0.597 29.154 29.700 0.084 0.000 0.756 55 E HN 0.680 nan 8.360 nan 0.000 0.477 56 c N -0.114 118.556 118.600 0.117 0.000 2.440 56 c HA -0.079 4.478 4.570 -0.022 0.000 0.278 56 c C 2.150 176.129 174.090 -0.185 0.000 1.295 56 c CA 0.283 56.573 56.329 -0.064 0.000 1.738 56 c CB -1.003 41.443 42.510 -0.106 0.000 1.987 56 c HN 0.366 nan 8.230 nan 0.000 0.492 57 F N 1.353 121.342 119.950 0.066 0.000 2.134 57 F HA -0.146 4.367 4.527 -0.022 0.000 0.299 57 F C 2.598 178.419 175.800 0.035 0.000 1.097 57 F CA 1.852 59.923 58.000 0.118 0.000 1.264 57 F CB -1.372 37.735 39.000 0.178 0.000 1.001 57 F HN 0.118 nan 8.300 nan 0.000 0.479 58 T N 0.786 115.467 114.554 0.212 0.000 2.684 58 T HA -0.213 4.124 4.350 -0.022 0.000 0.267 58 T C 1.985 176.713 174.700 0.046 0.000 1.036 58 T CA 1.436 63.603 62.100 0.112 0.000 1.148 58 T CB -0.627 68.295 68.868 0.090 0.000 0.863 58 T HN 0.120 nan 8.240 nan 0.000 0.436 59 L N 1.182 122.410 121.223 0.008 0.000 2.017 59 L HA -0.030 4.297 4.340 -0.022 0.000 0.208 59 L C 2.124 178.954 176.870 -0.067 0.000 1.073 59 L CA 1.591 56.414 54.840 -0.027 0.000 0.745 59 L CB -0.763 41.280 42.059 -0.026 0.000 0.894 59 L HN 0.159 nan 8.230 nan 0.000 0.432 60 I N -0.002 120.469 120.570 -0.165 0.000 2.208 60 I HA -0.274 3.883 4.170 -0.022 0.000 0.245 60 I C 2.115 178.201 176.117 -0.051 0.000 1.097 60 I CA 1.386 62.568 61.300 -0.198 0.000 1.363 60 I CB -1.379 36.355 38.000 -0.443 0.000 1.051 60 I HN 0.341 nan 8.210 nan 0.000 0.413 61 D N 1.014 121.422 120.400 0.013 0.000 2.144 61 D HA -0.094 4.533 4.640 -0.022 0.000 0.199 61 D C 2.263 178.577 176.300 0.024 0.000 0.984 61 D CA 1.419 55.446 54.000 0.045 0.000 0.834 61 D CB -0.047 40.801 40.800 0.080 0.000 0.955 61 D HN 0.300 nan 8.370 nan 0.000 0.465 62 A N 0.469 123.296 122.820 0.012 0.000 1.969 62 A HA -0.108 4.199 4.320 -0.022 0.000 0.218 62 A C 2.310 179.892 177.584 -0.004 0.000 1.169 62 A CA 0.776 52.817 52.037 0.007 0.000 0.635 62 A CB -0.591 18.411 19.000 0.004 0.000 0.810 62 A HN 0.202 nan 8.150 nan 0.000 0.445 63 I N -0.632 119.928 120.570 -0.016 0.000 2.252 63 I HA -0.235 3.922 4.170 -0.022 0.000 0.245 63 I C 2.390 178.498 176.117 -0.015 0.000 1.102 63 I CA 1.340 62.625 61.300 -0.024 0.000 1.385 63 I CB -0.284 37.694 38.000 -0.037 0.000 1.064 63 I HN 0.237 nan 8.210 nan 0.000 0.414 64 K N 1.096 121.493 120.400 -0.005 0.000 2.074 64 K HA -0.190 4.117 4.320 -0.022 0.000 0.209 64 K C 2.191 178.801 176.600 0.017 0.000 1.048 64 K CA 1.655 57.949 56.287 0.012 0.000 0.926 64 K CB -0.325 32.194 32.500 0.032 0.000 0.713 64 K HN 0.335 nan 8.250 nan 0.000 0.444 65 A N 1.055 123.884 122.820 0.016 0.000 2.125 65 A HA -0.088 4.219 4.320 -0.022 0.000 0.219 65 A C 1.852 179.443 177.584 0.012 0.000 1.156 65 A CA 1.061 53.108 52.037 0.017 0.000 0.671 65 A CB -0.501 18.510 19.000 0.018 0.000 0.794 65 A HN 0.195 nan 8.150 nan 0.000 0.459 66 L N -0.965 120.261 121.223 0.005 0.000 2.554 66 L HA 0.017 4.344 4.340 -0.022 0.000 0.226 66 L C -0.078 176.794 176.870 0.002 0.000 1.137 66 L CA -0.145 54.695 54.840 0.001 0.000 0.863 66 L CB -0.657 41.395 42.059 -0.011 0.000 0.985 66 L HN 0.345 nan 8.230 nan 0.000 0.451 67 N N -0.399 118.305 118.700 0.008 0.000 2.671 67 N HA -0.103 4.624 4.740 -0.022 0.000 0.261 67 N C -2.263 173.249 175.510 0.003 0.000 1.053 67 N CA 0.354 53.412 53.050 0.014 0.000 0.732 67 N CB -1.120 37.379 38.487 0.019 0.000 0.887 67 N HN 0.277 nan 8.380 nan 0.000 0.546 68 P HA 0.090 nan 4.420 nan 0.000 0.268 68 P C 0.232 177.527 177.300 -0.009 0.000 1.205 68 P CA 0.045 63.124 63.100 -0.034 0.000 0.771 68 P CB 0.709 32.374 31.700 -0.058 0.000 0.858 69 N N 1.341 120.028 118.700 -0.021 0.000 2.467 69 N HA 0.054 4.781 4.740 -0.022 0.000 0.262 69 N C 0.040 175.569 175.510 0.033 0.000 1.234 69 N CA 0.030 53.086 53.050 0.009 0.000 0.952 69 N CB 0.017 38.500 38.487 -0.006 0.000 1.158 69 N HN 0.418 nan 8.380 nan 0.000 0.463 70 D N 0.915 121.367 120.400 0.087 0.000 2.483 70 D HA 0.226 4.853 4.640 -0.022 0.000 0.220 70 D C -0.665 175.694 176.300 0.100 0.000 1.173 70 D CA -0.305 53.788 54.000 0.154 0.000 0.964 70 D CB -0.588 40.346 40.800 0.223 0.000 1.046 70 D HN 0.475 nan 8.370 nan 0.000 0.517 71 c N 1.632 120.266 118.600 0.056 0.000 3.306 71 c HA 0.531 5.088 4.570 -0.022 0.000 0.335 71 c C -0.626 173.463 174.090 -0.001 0.000 1.382 71 c CA -1.181 55.166 56.329 0.028 0.000 1.254 71 c CB 0.652 43.161 42.510 -0.001 0.000 1.555 71 c HN 0.287 nan 8.230 nan 0.000 0.463 72 I N 2.430 123.002 120.570 0.003 0.000 2.337 72 I HA 0.296 4.453 4.170 -0.022 0.000 0.291 72 I C 0.037 176.118 176.117 -0.059 0.000 1.046 72 I CA 0.057 61.351 61.300 -0.010 0.000 1.324 72 I CB 1.002 39.019 38.000 0.028 0.000 1.409 72 I HN 0.674 nan 8.210 nan 0.000 0.494 73 L N 8.911 130.057 121.223 -0.128 0.000 2.313 73 L HA 0.274 4.601 4.340 -0.022 0.000 0.282 73 L C -0.251 176.583 176.870 -0.059 0.000 1.092 73 L CA 0.127 54.834 54.840 -0.221 0.000 0.831 73 L CB 1.024 42.836 42.059 -0.411 0.000 1.159 73 L HN 0.273 nan 8.230 nan 0.000 0.442 74 V N 6.694 126.646 119.914 0.063 0.000 2.347 74 V HA 0.324 4.431 4.120 -0.022 0.000 0.280 74 V C -0.637 175.705 176.094 0.413 0.000 1.021 74 V CA -0.361 62.050 62.300 0.184 0.000 0.847 74 V CB 0.976 32.883 31.823 0.141 0.000 0.990 74 V HN 0.608 nan 8.190 nan 0.000 0.444 75 F N 5.364 125.432 119.950 0.196 0.000 2.552 75 F HA 0.673 5.190 4.527 -0.017 0.000 0.369 75 F C 0.840 176.688 175.800 0.080 0.000 1.112 75 F CA 0.543 58.661 58.000 0.198 0.000 1.129 75 F CB 0.715 39.850 39.000 0.224 0.000 1.360 75 F HN 0.790 nan 8.300 nan 0.000 0.473 76 G N 4.636 113.287 108.800 -0.248 0.000 2.591 76 G HA2 -0.392 3.555 3.960 -0.022 0.000 0.298 76 G HA3 -0.392 3.555 3.960 -0.022 0.000 0.298 76 G C 0.644 175.521 174.900 -0.037 0.000 1.195 76 G CA 0.672 45.659 45.100 -0.188 0.000 0.989 76 G HN 0.468 nan 8.290 nan 0.000 0.551 77 D N 0.466 120.858 120.400 -0.013 0.000 2.355 77 D HA 0.252 4.879 4.640 -0.022 0.000 0.218 77 D C 1.223 177.559 176.300 0.060 0.000 1.004 77 D CA 0.483 54.497 54.000 0.024 0.000 0.880 77 D CB 0.186 40.996 40.800 0.018 0.000 0.911 77 D HN 0.339 nan 8.370 nan 0.000 0.528 78 V N 1.527 121.500 119.914 0.098 0.000 2.488 78 V HA 0.234 4.341 4.120 -0.022 0.000 0.277 78 V C 0.447 176.602 176.094 0.102 0.000 1.046 78 V CA -0.069 62.302 62.300 0.117 0.000 0.986 78 V CB 0.859 32.794 31.823 0.188 0.000 0.989 78 V HN -0.068 nan 8.190 nan 0.000 0.475 79 R N 5.792 126.323 120.500 0.051 0.000 2.502 79 R HA 0.794 5.121 4.340 -0.022 0.000 0.300 79 R C -1.129 175.139 176.300 -0.054 0.000 0.984 79 R CA -0.590 55.526 56.100 0.027 0.000 0.882 79 R CB 1.959 32.294 30.300 0.058 0.000 1.180 79 R HN 0.775 nan 8.270 nan 0.000 0.444 80 L N -0.373 120.766 121.223 -0.139 0.000 2.465 80 L HA 0.643 4.970 4.340 -0.022 0.000 0.257 80 L C -1.383 175.385 176.870 -0.169 0.000 0.988 80 L CA -1.079 53.562 54.840 -0.331 0.000 0.827 80 L CB 2.473 44.077 42.059 -0.758 0.000 1.397 80 L HN 0.376 nan 8.230 nan 0.000 0.410 81 N N 1.687 120.359 118.700 -0.046 0.000 2.462 81 N HA 0.250 4.977 4.740 -0.022 0.000 0.242 81 N C 0.551 175.992 175.510 -0.115 0.000 1.010 81 N CA -0.276 52.751 53.050 -0.040 0.000 0.939 81 N CB 1.851 40.361 38.487 0.038 0.000 1.127 81 N HN 0.675 nan 8.380 nan 0.000 0.509 82 V N 4.438 124.260 119.914 -0.153 0.000 2.407 82 V HA -0.182 3.925 4.120 -0.022 0.000 0.248 82 V C 2.443 178.440 176.094 -0.161 0.000 1.055 82 V CA 1.535 63.745 62.300 -0.151 0.000 1.049 82 V CB -0.392 31.338 31.823 -0.155 0.000 0.662 82 V HN 0.665 nan 8.190 nan 0.000 0.455 83 K N 0.443 120.742 120.400 -0.168 0.000 2.057 83 K HA -0.234 4.073 4.320 -0.022 0.000 0.206 83 K C 2.303 178.568 176.600 -0.558 0.000 1.050 83 K CA 1.736 57.904 56.287 -0.199 0.000 0.935 83 K CB -0.142 32.344 32.500 -0.023 0.000 0.715 83 K HN 0.404 nan 8.250 nan 0.000 0.439 84 K N 0.797 120.673 120.400 -0.872 0.000 2.009 84 K HA -0.204 4.103 4.320 -0.022 0.000 0.210 84 K C 2.216 178.434 176.600 -0.637 0.000 1.049 84 K CA 1.549 56.973 56.287 -1.438 0.000 0.929 84 K CB -0.267 31.561 32.500 -1.120 0.000 0.714 84 K HN 0.139 nan 8.250 nan 0.000 0.440 85 L N 1.209 122.280 121.223 -0.253 0.000 1.990 85 L HA -0.192 4.135 4.340 -0.022 0.000 0.213 85 L C 2.211 179.011 176.870 -0.116 0.000 1.072 85 L CA 2.140 56.934 54.840 -0.076 0.000 0.755 85 L CB -0.612 41.437 42.059 -0.017 0.000 0.889 85 L HN 0.243 nan 8.230 nan 0.000 0.432 86 V N -4.611 115.221 119.914 -0.136 0.000 2.719 86 V HA -0.097 4.010 4.120 -0.022 0.000 0.252 86 V C 2.123 178.212 176.094 -0.009 0.000 1.065 86 V CA 1.821 64.076 62.300 -0.075 0.000 1.086 86 V CB -1.380 30.401 31.823 -0.071 0.000 0.700 86 V HN 0.532 nan 8.190 nan 0.000 0.467 87 T N 0.659 115.173 114.554 -0.066 0.000 2.857 87 T HA -0.042 4.295 4.350 -0.022 0.000 0.266 87 T C 1.731 176.473 174.700 0.069 0.000 1.048 87 T CA 1.810 63.938 62.100 0.047 0.000 1.139 87 T CB -0.231 68.727 68.868 0.152 0.000 0.874 87 T HN 0.652 nan 8.240 nan 0.000 0.455 88 E N 0.038 120.228 120.200 -0.017 0.000 2.435 88 E HA 0.082 4.419 4.350 -0.022 0.000 0.195 88 E C 1.512 178.091 176.600 -0.035 0.000 1.029 88 E CA -0.087 56.304 56.400 -0.015 0.000 0.865 88 E CB -0.101 29.554 29.700 -0.075 0.000 0.833 88 E HN 0.436 nan 8.360 nan 0.000 0.510 89 F N 2.681 122.547 119.950 -0.139 0.000 2.046 89 F HA -0.230 4.288 4.527 -0.016 0.000 0.297 89 F C 2.006 177.730 175.800 -0.126 0.000 1.123 89 F CA 1.795 59.684 58.000 -0.184 0.000 1.199 89 F CB -0.053 38.800 39.000 -0.244 0.000 0.972 89 F HN -0.090 nan 8.300 nan 0.000 0.474 90 E N 0.169 120.288 120.200 -0.135 0.000 2.038 90 E HA -0.207 4.129 4.350 -0.022 0.000 0.195 90 E C -0.290 176.261 176.600 -0.083 0.000 1.000 90 E CA 1.764 58.123 56.400 -0.068 0.000 0.803 90 E CB -1.494 28.354 29.700 0.246 0.000 0.750 90 E HN 0.369 nan 8.360 nan 0.000 0.448 91 P HA -0.133 nan 4.420 nan 0.000 0.222 91 P C 1.399 178.343 177.300 -0.593 0.000 1.147 91 P CA 1.427 64.251 63.100 -0.460 0.000 0.790 91 P CB -0.100 31.442 31.700 -0.265 0.000 0.780 92 S N -2.109 113.348 115.700 -0.405 0.000 2.481 92 S HA -0.114 4.343 4.470 -0.022 0.000 0.231 92 S C 1.750 176.142 174.600 -0.346 0.000 0.996 92 S CA 0.852 58.839 58.200 -0.355 0.000 0.942 92 S CB -1.633 61.391 63.200 -0.293 0.000 0.768 92 S HN 0.139 nan 8.310 nan 0.000 0.520 93 c N 1.077 119.467 118.600 -0.350 0.000 2.539 93 c HA 0.463 5.020 4.570 -0.022 0.000 0.268 93 c C 0.706 174.836 174.090 0.066 0.000 1.395 93 c CA -0.498 55.744 56.329 -0.145 0.000 1.757 93 c CB -1.839 40.636 42.510 -0.059 0.000 1.851 93 c HN 0.801 nan 8.230 nan 0.000 0.545 94 F N 0.000 119.899 119.950 -0.085 0.000 2.286 94 F HA 0.000 4.513 4.527 -0.023 0.000 0.279 94 F CA 0.000 57.970 58.000 -0.050 0.000 1.383 94 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 94 F HN 0.000 nan 8.300 nan 0.000 0.574