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 2d96_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPGL SLGDTALQNL EQLLDGPEAQ GSWAELAERL GLRSLVDTYR DATA SEQUENCE QTTSPSGSLL RSYELAGGDL AGLLEALSDM GLEEGVRLLR GPETRDKLPS DATA SEQUENCE TEVSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 2.818 118.520 115.700 0.005 0.000 2.525 2 S HA 0.263 4.737 4.470 0.008 0.000 0.242 2 S C -1.056 173.548 174.600 0.007 0.000 1.164 2 S CA 0.304 58.508 58.200 0.006 0.000 1.154 2 S CB 0.321 63.524 63.200 0.006 0.000 0.875 2 S HN 0.267 8.580 8.310 0.004 0.000 0.482 3 S N 0.376 116.080 115.700 0.007 0.000 2.579 3 S HA 0.270 4.745 4.470 0.008 0.000 0.272 3 S C -1.508 173.096 174.600 0.007 0.000 1.141 3 S CA 0.197 58.401 58.200 0.006 0.000 0.843 3 S CB 1.772 64.973 63.200 0.002 0.000 1.122 3 S HN -0.292 7.954 8.310 0.007 0.068 0.468 4 G N 1.053 109.856 108.800 0.005 0.000 2.501 4 G HA2 0.118 4.080 3.960 0.003 0.000 0.211 4 G HA3 0.118 4.085 3.960 0.013 0.000 0.211 4 G C 0.048 174.941 174.900 -0.012 0.000 1.409 4 G CA 0.922 46.024 45.100 0.003 0.000 0.531 4 G HN 0.158 8.450 8.290 0.004 0.000 1.086 5 S N 1.065 116.757 115.700 -0.013 0.000 2.348 5 S HA -0.193 4.250 4.470 -0.045 0.000 0.221 5 S C 1.416 176.002 174.600 -0.023 0.000 1.033 5 S CA 2.486 60.669 58.200 -0.027 0.000 1.010 5 S CB 0.337 63.525 63.200 -0.020 0.000 0.891 5 S HN -0.282 8.025 8.310 -0.004 0.000 0.442 6 S N 1.129 116.821 115.700 -0.014 0.000 2.369 6 S HA -0.197 4.266 4.470 -0.012 0.000 0.225 6 S C 0.736 175.328 174.600 -0.013 0.000 1.043 6 S CA 2.052 60.245 58.200 -0.011 0.000 1.074 6 S CB 0.339 63.535 63.200 -0.007 0.000 0.962 6 S HN -0.211 8.094 8.310 -0.009 0.000 0.433 7 G N -0.755 108.038 108.800 -0.012 0.000 2.444 7 G HA2 0.242 4.195 3.960 -0.011 0.000 0.268 7 G HA3 0.242 4.196 3.960 -0.009 0.000 0.268 7 G C -2.143 172.746 174.900 -0.018 0.000 1.203 7 G CA -2.246 42.846 45.100 -0.012 0.000 0.835 7 G HN -0.088 8.196 8.290 -0.010 0.000 0.543 8 P HA -0.030 4.373 4.420 -0.029 0.000 0.234 8 P C -1.094 176.193 177.300 -0.021 0.000 1.167 8 P CA 0.196 63.283 63.100 -0.022 0.000 0.763 8 P CB 0.898 32.588 31.700 -0.017 0.000 0.835 9 G N -1.804 106.987 108.800 -0.015 0.000 2.454 9 G HA2 0.240 4.417 3.960 -0.012 0.000 0.329 9 G HA3 0.240 4.196 3.960 -0.007 0.000 0.329 9 G C -1.975 172.921 174.900 -0.007 0.000 1.177 9 G CA -1.338 43.756 45.100 -0.011 0.000 0.951 9 G HN -0.648 7.555 8.290 -0.013 0.079 0.485 10 L N -0.989 120.234 121.223 0.001 0.000 2.326 10 L HA 0.284 4.631 4.340 0.012 0.000 0.278 10 L C 1.137 178.015 176.870 0.012 0.000 1.092 10 L CA -0.231 54.616 54.840 0.013 0.000 0.810 10 L CB 1.203 43.280 42.059 0.030 0.000 1.153 10 L HN -0.192 8.152 8.230 0.001 -0.113 0.439 11 S N 5.482 121.191 115.700 0.015 0.000 3.456 11 S HA -0.015 4.459 4.470 0.008 0.000 0.229 11 S C -1.167 173.440 174.600 0.013 0.000 1.416 11 S CA 0.315 58.522 58.200 0.012 0.000 1.197 11 S CB -1.032 62.175 63.200 0.012 0.000 1.201 11 S HN 0.406 8.728 8.310 0.020 0.000 0.479 12 L N 0.249 121.479 121.223 0.012 0.000 2.299 12 L HA 0.255 4.601 4.340 0.010 0.000 0.268 12 L C -0.028 176.845 176.870 0.004 0.000 1.012 12 L CA -1.349 53.496 54.840 0.010 0.000 0.816 12 L CB 1.869 43.935 42.059 0.012 0.000 1.355 12 L HN -0.655 7.485 8.230 0.012 0.096 0.457 13 G N -1.990 106.811 108.800 0.001 0.000 2.482 13 G HA2 0.313 4.272 3.960 -0.002 0.000 0.317 13 G HA3 0.313 4.272 3.960 -0.002 0.000 0.317 13 G C -0.369 174.528 174.900 -0.005 0.000 1.241 13 G CA -0.878 44.221 45.100 -0.002 0.000 0.967 13 G HN 0.009 8.300 8.290 0.001 0.000 0.482 14 D N 2.600 122.996 120.400 -0.007 0.000 2.192 14 D HA -0.433 4.200 4.640 -0.012 0.000 0.189 14 D C 1.837 178.130 176.300 -0.011 0.000 1.007 14 D CA 4.258 58.252 54.000 -0.010 0.000 0.859 14 D CB -0.478 40.316 40.800 -0.009 0.000 0.936 14 D HN 0.502 8.869 8.370 -0.005 0.000 0.447 15 T N 0.656 115.205 114.554 -0.009 0.000 2.788 15 T HA -0.296 4.047 4.350 -0.010 0.000 0.268 15 T C 1.250 175.944 174.700 -0.010 0.000 1.044 15 T CA 3.946 66.040 62.100 -0.009 0.000 1.139 15 T CB -0.305 68.559 68.868 -0.006 0.000 0.867 15 T HN -0.057 8.181 8.240 -0.007 -0.002 0.454 16 A N 1.954 124.769 122.820 -0.008 0.000 1.873 16 A HA -0.291 4.025 4.320 -0.007 0.000 0.218 16 A C 1.886 179.462 177.584 -0.013 0.000 1.193 16 A CA 2.918 54.950 52.037 -0.008 0.000 0.629 16 A CB -0.906 18.091 19.000 -0.004 0.000 0.826 16 A HN -0.214 7.815 8.150 -0.007 0.117 0.447 17 L N -1.774 119.439 121.223 -0.016 0.000 2.012 17 L HA -0.452 3.872 4.340 -0.028 0.000 0.210 17 L C 2.528 179.379 176.870 -0.032 0.000 1.073 17 L CA 3.929 58.753 54.840 -0.027 0.000 0.748 17 L CB -0.503 41.538 42.059 -0.030 0.000 0.891 17 L HN -0.376 7.846 8.230 -0.013 0.000 0.431 18 Q N -1.674 118.110 119.800 -0.026 0.000 2.152 18 Q HA -0.380 4.189 4.340 -0.032 -0.248 0.206 18 Q C 3.119 179.106 176.000 -0.021 0.000 0.985 18 Q CA 2.902 58.690 55.803 -0.025 0.000 0.863 18 Q CB -0.812 27.915 28.738 -0.019 0.000 0.904 18 Q HN -0.409 7.848 8.270 -0.022 0.000 0.422 19 N N 0.036 118.726 118.700 -0.016 0.000 2.148 19 N HA -0.188 4.546 4.740 -0.009 0.000 0.186 19 N C 2.186 177.689 175.510 -0.012 0.000 1.031 19 N CA 3.069 56.112 53.050 -0.011 0.000 0.848 19 N CB 0.266 38.749 38.487 -0.008 0.000 1.005 19 N HN -0.350 7.917 8.380 -0.016 0.104 0.427 20 L N 0.623 121.836 121.223 -0.016 0.000 2.081 20 L HA -0.357 3.977 4.340 -0.011 0.000 0.212 20 L C 1.957 178.815 176.870 -0.021 0.000 1.080 20 L CA 3.490 58.320 54.840 -0.018 0.000 0.754 20 L CB -0.761 41.283 42.059 -0.026 0.000 0.893 20 L HN 0.375 8.594 8.230 -0.017 0.000 0.433 21 E N -1.605 118.573 120.200 -0.037 0.000 2.017 21 E HA -0.458 3.846 4.350 -0.077 0.000 0.193 21 E C 2.327 178.914 176.600 -0.022 0.000 0.997 21 E CA 3.702 60.069 56.400 -0.055 0.000 0.804 21 E CB -0.254 29.400 29.700 -0.076 0.000 0.757 21 E HN 0.335 8.553 8.360 -0.037 0.119 0.448 22 Q N -0.385 119.407 119.800 -0.013 0.000 2.061 22 Q HA -0.287 4.058 4.340 0.008 0.000 0.204 22 Q C 2.382 178.396 176.000 0.022 0.000 0.984 22 Q CA 2.768 58.574 55.803 0.005 0.000 0.846 22 Q CB -0.238 28.500 28.738 0.001 0.000 0.902 22 Q HN -0.770 7.488 8.270 -0.020 0.000 0.421 23 L N -1.473 119.760 121.223 0.016 0.000 1.997 23 L HA -0.379 3.972 4.340 0.018 0.000 0.216 23 L C 1.904 178.800 176.870 0.043 0.000 1.074 23 L CA 2.601 57.454 54.840 0.022 0.000 0.763 23 L CB -0.046 42.020 42.059 0.012 0.000 0.890 23 L HN 0.036 8.269 8.230 0.006 0.000 0.434 24 L N -5.795 115.466 121.223 0.064 0.000 2.131 24 L HA -0.279 4.117 4.340 0.093 0.000 0.210 24 L C 0.267 177.241 176.870 0.173 0.000 1.092 24 L CA 1.886 56.801 54.840 0.125 0.000 0.759 24 L CB -0.032 42.139 42.059 0.187 0.000 0.903 24 L HN -0.893 7.365 8.230 0.046 0.000 0.435 25 D N -2.330 118.157 120.400 0.145 0.000 2.396 25 D HA 0.070 4.834 4.640 0.207 0.000 0.225 25 D C -0.677 175.671 176.300 0.080 0.000 1.121 25 D CA 0.409 54.497 54.000 0.147 0.000 0.853 25 D CB -0.152 40.720 40.800 0.120 0.000 1.043 25 D HN -0.861 7.435 8.370 0.098 0.133 0.500 26 G N 2.250 111.091 108.800 0.067 0.000 2.384 26 G HA2 0.045 4.028 3.960 0.037 0.000 0.300 26 G HA3 0.045 4.025 3.960 0.033 0.000 0.300 26 G C -2.989 171.926 174.900 0.025 0.000 1.582 26 G CA -0.768 44.355 45.100 0.039 0.000 0.875 26 G HN -0.816 7.520 8.290 0.076 0.000 0.628 27 P HA 0.008 4.430 4.420 0.004 0.000 0.221 27 P C -0.446 176.856 177.300 0.003 0.000 1.150 27 P CA 1.033 64.138 63.100 0.007 0.000 0.800 27 P CB 0.619 32.323 31.700 0.007 0.000 0.787 28 E N -0.754 119.450 120.200 0.006 0.000 2.299 28 E HA -0.109 4.241 4.350 0.001 0.000 0.193 28 E C -0.481 176.120 176.600 0.003 0.000 0.998 28 E CA -0.190 56.212 56.400 0.003 0.000 0.851 28 E CB -0.076 29.627 29.700 0.004 0.000 0.795 28 E HN -0.050 8.287 8.360 0.010 0.028 0.492 29 A N -0.927 121.897 122.820 0.007 0.000 2.515 29 A HA -0.174 4.151 4.320 0.008 0.000 0.276 29 A C 0.428 178.010 177.584 -0.003 0.000 1.104 29 A CA 0.662 52.703 52.037 0.007 0.000 0.822 29 A CB -0.798 18.213 19.000 0.019 0.000 1.016 29 A HN -0.325 7.697 8.150 0.011 0.135 0.530 30 Q N 2.125 121.923 119.800 -0.005 0.000 2.344 30 Q HA -0.305 4.029 4.340 -0.011 0.000 0.212 30 Q C -0.573 175.416 176.000 -0.017 0.000 0.991 30 Q CA 1.762 57.559 55.803 -0.010 0.000 0.897 30 Q CB 0.172 28.905 28.738 -0.008 0.000 0.915 30 Q HN -0.143 8.126 8.270 -0.002 0.000 0.438 31 G N -1.095 107.695 108.800 -0.016 0.000 3.302 31 G HA2 0.264 4.203 3.960 -0.036 0.000 0.170 31 G HA3 0.264 4.210 3.960 -0.023 0.000 0.170 31 G C -1.942 172.935 174.900 -0.038 0.000 1.119 31 G CA -1.094 43.989 45.100 -0.028 0.000 0.826 31 G HN -0.166 8.061 8.290 -0.008 0.059 0.646 32 S N -2.402 113.271 115.700 -0.045 0.000 2.627 32 S HA 0.335 4.961 4.470 -0.013 -0.164 0.268 32 S C -0.147 174.430 174.600 -0.039 0.000 1.130 32 S CA -1.192 56.961 58.200 -0.078 0.000 0.819 32 S CB 1.758 64.833 63.200 -0.208 0.000 1.100 32 S HN -0.108 8.181 8.310 -0.036 0.000 0.465 33 W N 0.748 122.032 121.300 -0.026 0.000 2.539 33 W HA 0.084 4.714 4.660 -0.051 0.000 0.281 33 W C 0.173 176.684 176.519 -0.013 0.000 1.220 33 W CA 1.561 58.885 57.345 -0.035 0.000 1.332 33 W CB -0.584 28.849 29.460 -0.045 0.000 1.095 33 W HN 0.614 8.684 8.180 -0.183 0.000 0.571 34 A N 1.885 124.013 122.820 -1.153 0.000 1.884 34 A HA -0.540 3.099 4.320 -1.136 0.000 0.219 34 A C 1.875 179.275 177.584 -0.307 0.000 1.197 34 A CA 3.417 54.822 52.037 -1.054 0.000 0.637 34 A CB -1.332 16.969 19.000 -1.165 0.000 0.827 34 A HN 0.046 7.034 8.150 -1.936 0.000 0.450 35 E N -1.867 118.183 120.200 -0.249 0.000 2.072 35 E HA -0.228 4.063 4.350 -0.099 0.000 0.190 35 E C 1.832 178.409 176.600 -0.039 0.000 0.982 35 E CA 2.386 58.717 56.400 -0.115 0.000 0.803 35 E CB -0.450 29.185 29.700 -0.109 0.000 0.755 35 E HN 0.108 8.270 8.360 -0.330 0.000 0.453 36 L N 0.665 121.876 121.223 -0.020 0.000 1.997 36 L HA -0.361 3.972 4.340 -0.012 0.000 0.216 36 L C 1.727 178.620 176.870 0.039 0.000 1.074 36 L CA 3.131 57.977 54.840 0.008 0.000 0.763 36 L CB -0.669 41.404 42.059 0.023 0.000 0.890 36 L HN -0.901 7.243 8.230 -0.045 0.059 0.434 37 A N -2.153 120.735 122.820 0.114 0.000 1.903 37 A HA -0.516 3.887 4.320 0.138 0.000 0.219 37 A C 1.745 179.404 177.584 0.126 0.000 1.191 37 A CA 3.564 55.700 52.037 0.164 0.000 0.638 37 A CB -1.056 18.131 19.000 0.312 0.000 0.823 37 A HN 0.233 8.481 8.150 0.163 0.000 0.451 38 E N -2.838 117.413 120.200 0.086 0.000 2.085 38 E HA -0.412 3.983 4.350 0.075 0.000 0.194 38 E C 2.562 179.193 176.600 0.052 0.000 0.994 38 E CA 3.059 59.495 56.400 0.060 0.000 0.801 38 E CB -0.512 29.202 29.700 0.024 0.000 0.743 38 E HN -0.426 7.892 8.360 0.071 0.085 0.453 39 R N -2.037 118.485 120.500 0.037 0.000 2.096 39 R HA -0.245 4.111 4.340 0.027 0.000 0.235 39 R C 2.278 178.611 176.300 0.055 0.000 1.127 39 R CA 2.332 58.450 56.100 0.031 0.000 0.968 39 R CB -0.215 30.091 30.300 0.011 0.000 0.861 39 R HN -0.549 7.642 8.270 0.028 0.095 0.440 40 L N -3.675 117.594 121.223 0.076 0.000 2.240 40 L HA -0.070 4.359 4.340 0.148 0.000 0.211 40 L C 1.309 178.265 176.870 0.144 0.000 1.106 40 L CA 1.317 56.242 54.840 0.142 0.000 0.793 40 L CB 0.445 42.622 42.059 0.196 0.000 0.927 40 L HN -0.566 7.590 8.230 0.066 0.114 0.446 41 G N -3.845 105.024 108.800 0.116 0.000 2.192 41 G HA2 -0.309 3.696 3.960 0.075 0.000 0.193 41 G HA3 -0.309 3.705 3.960 0.091 0.000 0.193 41 G C -0.114 174.852 174.900 0.109 0.000 0.999 41 G CA -0.045 45.113 45.100 0.097 0.000 0.659 41 G HN -0.303 7.915 8.290 0.107 0.136 0.503 42 L N -0.077 121.238 121.223 0.153 0.000 2.928 42 L HA 0.157 4.581 4.340 0.140 0.000 0.236 42 L C 0.832 177.806 176.870 0.174 0.000 1.290 42 L CA -1.162 53.788 54.840 0.182 0.000 1.099 42 L CB -1.483 40.747 42.059 0.286 0.000 1.437 42 L HN -0.327 7.954 8.230 0.167 0.049 0.493 43 R N 0.275 120.844 120.500 0.116 0.000 2.092 43 R HA -0.221 4.195 4.340 0.126 0.000 0.231 43 R C 1.349 177.686 176.300 0.061 0.000 1.119 43 R CA 2.738 58.895 56.100 0.094 0.000 0.970 43 R CB -1.047 29.288 30.300 0.058 0.000 0.864 43 R HN 0.097 8.321 8.270 0.097 0.104 0.440 44 S N -1.609 114.112 115.700 0.035 0.000 2.547 44 S HA -0.185 4.284 4.470 -0.000 0.000 0.235 44 S C 0.233 174.800 174.600 -0.055 0.000 0.980 44 S CA 1.918 60.117 58.200 -0.002 0.000 0.941 44 S CB -0.357 62.841 63.200 -0.003 0.000 0.763 44 S HN 0.137 8.474 8.310 0.045 0.000 0.532 45 L N -2.154 119.025 121.223 -0.075 0.000 2.609 45 L HA 0.184 4.307 4.340 -0.362 0.000 0.230 45 L C 0.654 177.294 176.870 -0.383 0.000 1.087 45 L CA 0.166 54.798 54.840 -0.347 0.000 0.874 45 L CB 0.821 42.626 42.059 -0.424 0.000 1.114 45 L HN -0.549 7.478 8.230 0.016 0.213 0.488 46 V N 1.225 121.181 119.914 0.070 0.000 2.439 46 V HA -0.572 3.973 4.120 0.709 0.000 0.253 46 V C 1.426 177.665 176.094 0.242 0.000 1.074 46 V CA 4.415 66.922 62.300 0.344 0.000 1.076 46 V CB -0.880 31.107 31.823 0.273 0.000 0.664 46 V HN -0.406 7.706 8.190 0.094 0.134 0.461 47 D N -2.329 118.108 120.400 0.061 0.000 2.091 47 D HA -0.235 4.471 4.640 0.109 0.000 0.199 47 D C 1.829 178.128 176.300 -0.003 0.000 0.980 47 D CA 3.182 57.210 54.000 0.047 0.000 0.831 47 D CB -0.844 39.961 40.800 0.009 0.000 0.987 47 D HN -0.009 8.342 8.370 0.008 0.023 0.460 48 T N 2.173 116.643 114.554 -0.141 0.000 2.849 48 T HA -0.337 3.963 4.350 -0.084 0.000 0.270 48 T C 1.994 176.631 174.700 -0.105 0.000 1.066 48 T CA 4.167 66.163 62.100 -0.173 0.000 1.130 48 T CB -0.414 68.278 68.868 -0.294 0.000 0.864 48 T HN 0.103 8.229 8.240 -0.190 0.000 0.481 49 Y N 0.294 120.611 120.300 0.027 0.000 2.163 49 Y HA -0.168 4.341 4.550 -0.068 0.000 0.288 49 Y C 1.828 177.702 175.900 -0.043 0.000 1.112 49 Y CA 1.143 59.214 58.100 -0.047 0.000 1.104 49 Y CB -0.844 37.548 38.460 -0.114 0.000 1.016 49 Y HN -0.257 7.775 8.280 -0.186 0.136 0.497 50 R N -1.333 119.315 120.500 0.247 0.000 2.226 50 R HA -0.448 4.014 4.340 0.203 0.000 0.246 50 R C 1.867 178.244 176.300 0.127 0.000 1.161 50 R CA 2.814 59.054 56.100 0.234 0.000 0.997 50 R CB -0.933 29.573 30.300 0.343 0.000 0.870 50 R HN -0.589 7.896 8.270 0.359 0.000 0.465 51 Q N -2.656 117.201 119.800 0.094 0.000 2.084 51 Q HA -0.128 4.245 4.340 0.056 0.000 0.202 51 Q C 1.208 177.234 176.000 0.043 0.000 0.978 51 Q CA 1.774 57.611 55.803 0.056 0.000 0.844 51 Q CB 0.068 28.827 28.738 0.034 0.000 0.898 51 Q HN -0.375 7.900 8.270 0.101 0.056 0.426 52 T N -2.583 111.995 114.554 0.040 0.000 2.689 52 T HA -0.012 4.348 4.350 0.017 0.000 0.308 52 T C -0.255 174.448 174.700 0.006 0.000 1.021 52 T CA -0.970 61.141 62.100 0.019 0.000 0.973 52 T CB 1.018 69.894 68.868 0.014 0.000 1.113 52 T HN -0.231 7.945 8.240 0.057 0.098 0.522 53 T N -1.421 113.128 114.554 -0.008 0.000 3.010 53 T HA -0.038 4.312 4.350 0.001 0.000 0.252 53 T C -0.222 174.453 174.700 -0.041 0.000 1.047 53 T CA 1.600 63.692 62.100 -0.013 0.000 1.140 53 T CB -0.238 68.625 68.868 -0.008 0.000 0.885 53 T HN 0.228 8.462 8.240 -0.009 0.000 0.464 54 S N 0.294 115.955 115.700 -0.064 0.000 2.217 54 S HA 0.428 4.830 4.470 -0.112 0.000 0.168 54 S C -1.318 173.177 174.600 -0.175 0.000 1.526 54 S CA -2.151 55.985 58.200 -0.107 0.000 1.150 54 S CB 0.294 63.445 63.200 -0.081 0.000 1.158 54 S HN -0.114 8.166 8.310 -0.050 0.000 0.473 55 P HA 0.053 4.299 4.420 -0.289 0.000 0.219 55 P C 1.212 178.154 177.300 -0.597 0.000 1.150 55 P CA 1.335 64.180 63.100 -0.425 0.000 0.814 55 P CB 0.762 32.117 31.700 -0.575 0.000 0.787 56 S N -0.430 114.932 115.700 -0.564 0.000 2.389 56 S HA -0.446 3.652 4.470 -0.620 0.000 0.229 56 S C 2.362 176.764 174.600 -0.331 0.000 1.048 56 S CA 5.032 62.950 58.200 -0.469 0.000 1.117 56 S CB -0.682 62.349 63.200 -0.282 0.000 1.020 56 S HN 0.137 8.136 8.310 -0.485 0.020 0.430 57 G N -1.151 107.507 108.800 -0.236 0.000 2.421 57 G HA2 -0.172 3.753 3.960 -0.142 0.000 0.216 57 G HA3 -0.172 3.743 3.960 -0.130 -0.033 0.216 57 G C 1.365 176.148 174.900 -0.195 0.000 1.171 57 G CA 1.710 46.708 45.100 -0.170 0.000 0.775 57 G HN -0.016 8.144 8.290 -0.216 0.000 0.543 58 S N 0.902 116.464 115.700 -0.231 0.000 2.500 58 S HA -0.209 4.183 4.470 -0.130 0.000 0.239 58 S C 0.838 175.169 174.600 -0.448 0.000 0.989 58 S CA 2.823 60.888 58.200 -0.224 0.000 0.951 58 S CB -0.055 63.063 63.200 -0.136 0.000 0.759 58 S HN -0.780 7.393 8.310 -0.229 0.000 0.523 59 L N 0.363 121.237 121.223 -0.582 0.000 2.102 59 L HA -0.073 3.504 4.340 -1.272 0.000 0.202 59 L C 0.690 177.388 176.870 -0.286 0.000 1.076 59 L CA 2.499 56.907 54.840 -0.720 0.000 0.761 59 L CB 0.427 42.101 42.059 -0.641 0.000 0.921 59 L HN -0.288 7.454 8.230 -0.474 0.203 0.444 60 L N -1.681 119.437 121.223 -0.175 0.000 1.973 60 L HA -0.472 3.885 4.340 0.028 0.000 0.208 60 L C 1.903 178.796 176.870 0.037 0.000 1.073 60 L CA 3.508 58.332 54.840 -0.027 0.000 0.746 60 L CB -0.444 41.591 42.059 -0.040 0.000 0.891 60 L HN -0.681 7.417 8.230 -0.220 0.000 0.433 61 R N -2.704 117.785 120.500 -0.019 0.000 2.185 61 R HA -0.364 3.983 4.340 0.012 0.000 0.247 61 R C 2.195 178.504 176.300 0.015 0.000 1.159 61 R CA 2.817 58.915 56.100 -0.003 0.000 0.988 61 R CB -0.707 29.579 30.300 -0.023 0.000 0.871 61 R HN -0.511 7.723 8.270 -0.060 0.000 0.458 62 S N -0.997 114.713 115.700 0.017 0.000 2.458 62 S HA -0.124 4.382 4.470 0.060 0.000 0.223 62 S C 1.100 175.762 174.600 0.102 0.000 1.019 62 S CA 2.690 60.931 58.200 0.069 0.000 0.937 62 S CB -0.179 63.097 63.200 0.127 0.000 0.788 62 S HN -0.317 7.825 8.310 -0.035 0.147 0.511 63 Y N 3.480 123.776 120.300 -0.008 0.000 2.256 63 Y HA -0.416 4.158 4.550 0.039 0.000 0.288 63 Y C 0.775 176.684 175.900 0.015 0.000 1.155 63 Y CA 3.138 61.246 58.100 0.012 0.000 1.203 63 Y CB -0.206 38.251 38.460 -0.005 0.000 0.980 63 Y HN 0.174 8.423 8.280 0.175 0.136 0.530 64 E N -2.197 117.904 120.200 -0.165 0.000 2.122 64 E HA -0.209 4.054 4.350 -0.446 -0.180 0.190 64 E C 1.566 178.075 176.600 -0.153 0.000 0.977 64 E CA 1.454 57.711 56.400 -0.237 0.000 0.820 64 E CB -0.404 29.242 29.700 -0.090 0.000 0.770 64 E HN -0.626 7.715 8.360 0.012 0.026 0.462 65 L N -0.941 120.239 121.223 -0.071 0.000 2.081 65 L HA -0.351 3.967 4.340 -0.037 0.000 0.212 65 L C 1.889 178.730 176.870 -0.049 0.000 1.080 65 L CA 2.292 57.110 54.840 -0.038 0.000 0.754 65 L CB -0.211 41.850 42.059 0.004 0.000 0.893 65 L HN -0.717 7.400 8.230 -0.038 0.090 0.433 66 A N -4.209 118.574 122.820 -0.063 0.000 1.969 66 A HA -0.088 4.219 4.320 -0.023 0.000 0.218 66 A C 0.464 177.994 177.584 -0.090 0.000 1.169 66 A CA 1.062 53.066 52.037 -0.054 0.000 0.635 66 A CB 0.796 19.780 19.000 -0.026 0.000 0.810 66 A HN -0.466 7.633 8.150 -0.067 0.012 0.445 67 G N -3.781 104.923 108.800 -0.160 0.000 2.157 67 G HA2 -0.157 3.756 3.960 -0.128 0.000 0.114 67 G HA3 -0.157 3.743 3.960 -0.099 0.000 0.114 67 G C -0.808 173.957 174.900 -0.225 0.000 1.041 67 G CA -0.597 44.414 45.100 -0.150 0.000 0.714 67 G HN -0.465 7.553 8.290 -0.214 0.144 0.492 68 G N -0.228 108.293 108.800 -0.466 0.000 2.437 68 G HA2 0.291 4.065 3.960 -0.311 0.000 0.319 68 G HA3 0.291 3.403 3.960 -1.413 0.000 0.319 68 G C -1.974 172.647 174.900 -0.466 0.000 1.158 68 G CA -0.942 43.760 45.100 -0.664 0.000 0.899 68 G HN -0.600 7.368 8.290 -0.537 0.000 0.502 69 D N -0.023 120.310 120.400 -0.112 0.000 2.419 69 D HA 0.177 4.819 4.640 0.004 0.000 0.234 69 D C 1.023 177.459 176.300 0.227 0.000 1.014 69 D CA -1.859 52.168 54.000 0.045 0.000 0.919 69 D CB 2.492 43.307 40.800 0.024 0.000 1.366 69 D HN -0.461 7.907 8.370 -0.004 0.000 0.490 70 L N 0.587 121.912 121.223 0.169 0.000 2.030 70 L HA -0.426 4.019 4.340 0.175 0.000 0.222 70 L C 1.305 178.244 176.870 0.116 0.000 1.082 70 L CA 3.364 58.290 54.840 0.143 0.000 0.785 70 L CB -0.763 41.341 42.059 0.076 0.000 0.895 70 L HN 0.245 8.541 8.230 0.111 0.000 0.439 71 A N -2.840 120.034 122.820 0.090 0.000 1.863 71 A HA -0.401 3.948 4.320 0.048 0.000 0.218 71 A C 2.366 180.001 177.584 0.085 0.000 1.233 71 A CA 3.300 55.378 52.037 0.069 0.000 0.655 71 A CB -1.302 17.731 19.000 0.055 0.000 0.839 71 A HN 0.121 8.323 8.150 0.080 -0.004 0.454 72 G N -1.788 107.093 108.800 0.135 0.000 2.556 72 G HA2 -0.404 3.621 3.960 0.108 0.000 0.220 72 G HA3 -0.404 3.710 3.960 0.257 0.000 0.220 72 G C 1.281 176.242 174.900 0.101 0.000 1.156 72 G CA 2.054 47.252 45.100 0.163 0.000 0.766 72 G HN -0.226 8.484 8.290 0.138 -0.338 0.583 73 L N 2.323 123.583 121.223 0.061 0.000 2.017 73 L HA -0.299 3.858 4.340 -0.306 0.000 0.208 73 L C 1.628 178.449 176.870 -0.081 0.000 1.073 73 L CA 2.785 57.516 54.840 -0.182 0.000 0.745 73 L CB -0.107 41.764 42.059 -0.313 0.000 0.894 73 L HN -0.675 7.602 8.230 0.205 0.076 0.432 74 L N -2.346 118.864 121.223 -0.022 0.000 2.127 74 L HA -0.527 3.799 4.340 -0.023 0.000 0.211 74 L C 2.313 179.177 176.870 -0.009 0.000 1.089 74 L CA 3.447 58.280 54.840 -0.012 0.000 0.757 74 L CB -0.804 41.259 42.059 0.006 0.000 0.899 74 L HN 0.315 8.476 8.230 0.008 0.074 0.434 75 E N -0.635 119.566 120.200 0.001 0.000 2.072 75 E HA -0.365 3.989 4.350 0.005 0.000 0.191 75 E C 1.687 178.284 176.600 -0.006 0.000 0.985 75 E CA 3.444 59.847 56.400 0.005 0.000 0.801 75 E CB -0.180 29.532 29.700 0.020 0.000 0.750 75 E HN -0.123 8.119 8.360 0.012 0.125 0.452 76 A N 0.079 122.888 122.820 -0.019 0.000 1.855 76 A HA -0.201 4.111 4.320 -0.013 0.000 0.215 76 A C 2.234 179.800 177.584 -0.029 0.000 1.191 76 A CA 2.785 54.807 52.037 -0.026 0.000 0.613 76 A CB -0.870 18.102 19.000 -0.048 0.000 0.829 76 A HN -0.732 7.315 8.150 -0.025 0.087 0.442 77 L N -2.525 118.675 121.223 -0.039 0.000 2.013 77 L HA -0.510 3.813 4.340 -0.029 0.000 0.212 77 L C 2.451 179.309 176.870 -0.019 0.000 1.073 77 L CA 3.079 57.901 54.840 -0.030 0.000 0.753 77 L CB -0.480 41.560 42.059 -0.033 0.000 0.890 77 L HN 0.035 8.233 8.230 -0.053 0.000 0.432 78 S N -2.073 113.618 115.700 -0.015 0.000 2.343 78 S HA -0.424 4.040 4.470 -0.009 0.000 0.219 78 S C 1.811 176.406 174.600 -0.009 0.000 1.033 78 S CA 3.696 61.890 58.200 -0.009 0.000 1.014 78 S CB -0.020 63.177 63.200 -0.005 0.000 0.915 78 S HN -0.403 7.897 8.310 -0.016 0.000 0.435 79 D N 0.612 121.007 120.400 -0.009 0.000 2.190 79 D HA -0.243 4.393 4.640 -0.006 0.000 0.200 79 D C 2.034 178.328 176.300 -0.011 0.000 0.992 79 D CA 2.490 56.486 54.000 -0.008 0.000 0.854 79 D CB 0.096 40.892 40.800 -0.006 0.000 0.936 79 D HN -0.467 7.898 8.370 -0.008 0.000 0.462 80 M N -5.345 114.246 119.600 -0.015 0.000 2.419 80 M HA -0.194 4.274 4.480 -0.020 0.000 0.264 80 M C 0.290 176.579 176.300 -0.017 0.000 1.082 80 M CA 1.799 57.088 55.300 -0.019 0.000 1.119 80 M CB 1.081 33.667 32.600 -0.023 0.000 1.398 80 M HN -0.178 7.988 8.290 -0.016 0.114 0.453 81 G N -3.580 105.212 108.800 -0.013 0.000 2.316 81 G HA2 -0.267 3.720 3.960 -0.009 0.000 0.203 81 G HA3 -0.267 3.686 3.960 -0.012 0.000 0.203 81 G C -0.740 174.154 174.900 -0.010 0.000 0.999 81 G CA -0.159 44.934 45.100 -0.011 0.000 0.649 81 G HN -0.338 7.779 8.290 -0.013 0.165 0.489 82 L N 2.811 124.028 121.223 -0.011 0.000 2.774 82 L HA -0.327 4.009 4.340 -0.006 0.000 0.284 82 L C 0.110 176.975 176.870 -0.008 0.000 1.149 82 L CA 1.021 55.856 54.840 -0.008 0.000 1.069 82 L CB -1.687 40.367 42.059 -0.008 0.000 1.407 82 L HN -0.366 7.787 8.230 -0.013 0.069 0.460 83 E N 3.436 123.633 120.200 -0.006 0.000 2.060 83 E HA -0.328 4.018 4.350 -0.005 0.000 0.189 83 E C 1.735 178.333 176.600 -0.004 0.000 0.974 83 E CA 3.262 59.659 56.400 -0.005 0.000 0.808 83 E CB 0.301 29.998 29.700 -0.004 0.000 0.768 83 E HN -0.283 8.074 8.360 -0.005 0.000 0.453 84 E N 0.242 120.440 120.200 -0.003 0.000 2.026 84 E HA -0.282 4.067 4.350 -0.002 0.000 0.206 84 E C 2.308 178.906 176.600 -0.003 0.000 1.028 84 E CA 3.700 60.099 56.400 -0.002 0.000 0.845 84 E CB -0.849 28.851 29.700 -0.001 0.000 0.772 84 E HN 0.291 8.649 8.360 -0.003 0.000 0.462 85 G N -2.425 106.373 108.800 -0.004 0.000 2.597 85 G HA2 -0.282 3.674 3.960 -0.006 0.000 0.222 85 G HA3 -0.282 3.672 3.960 -0.009 0.000 0.222 85 G C 1.625 176.520 174.900 -0.009 0.000 1.135 85 G CA 2.404 47.499 45.100 -0.007 0.000 0.759 85 G HN 0.309 8.597 8.290 -0.003 0.000 0.595 86 V N 3.137 123.045 119.914 -0.009 0.000 2.216 86 V HA -0.623 3.492 4.120 -0.009 0.000 0.243 86 V C 1.788 177.880 176.094 -0.003 0.000 1.044 86 V CA 4.786 67.082 62.300 -0.007 0.000 0.995 86 V CB -0.097 31.723 31.823 -0.006 0.000 0.633 86 V HN -0.978 7.107 8.190 -0.008 0.100 0.446 87 R N -1.757 118.742 120.500 -0.002 0.000 2.117 87 R HA -0.431 3.909 4.340 0.001 0.000 0.243 87 R C 2.690 178.990 176.300 -0.000 0.000 1.143 87 R CA 3.413 59.513 56.100 -0.000 0.000 0.968 87 R CB -0.399 29.901 30.300 -0.001 0.000 0.863 87 R HN -0.534 7.735 8.270 -0.003 0.000 0.444 88 L N -0.065 121.157 121.223 -0.001 0.000 1.976 88 L HA -0.371 3.968 4.340 -0.001 0.000 0.209 88 L C 1.742 178.612 176.870 -0.000 0.000 1.071 88 L CA 3.057 57.896 54.840 -0.001 0.000 0.746 88 L CB 0.005 42.063 42.059 -0.003 0.000 0.890 88 L HN 0.123 8.335 8.230 -0.002 0.017 0.432 89 L N -4.013 117.209 121.223 -0.001 0.000 2.081 89 L HA -0.463 3.878 4.340 0.002 0.000 0.212 89 L C 2.782 179.655 176.870 0.006 0.000 1.080 89 L CA 2.491 57.332 54.840 0.002 0.000 0.754 89 L CB -0.366 41.694 42.059 0.002 0.000 0.893 89 L HN -0.263 7.965 8.230 -0.003 0.000 0.433 90 R N -3.450 117.053 120.500 0.005 0.000 2.092 90 R HA -0.225 4.120 4.340 0.009 0.000 0.231 90 R C 1.020 177.323 176.300 0.005 0.000 1.119 90 R CA 0.977 57.081 56.100 0.006 0.000 0.970 90 R CB 0.784 31.087 30.300 0.005 0.000 0.864 90 R HN -0.182 7.995 8.270 0.003 0.094 0.440 91 G N -1.099 107.703 108.800 0.003 0.000 2.722 91 G HA2 -0.155 3.848 3.960 0.002 0.000 0.686 91 G HA3 -0.155 3.806 3.960 0.003 0.000 0.686 91 G C -2.732 172.169 174.900 0.002 0.000 1.282 91 G CA -1.038 44.063 45.100 0.002 0.000 0.817 91 G HN -0.414 7.780 8.290 0.002 0.097 0.605 92 P HA 0.225 4.645 4.420 0.001 0.000 0.273 92 P C -0.896 176.405 177.300 0.002 0.000 1.250 92 P CA -0.751 62.350 63.100 0.001 0.000 0.793 92 P CB 0.715 32.416 31.700 0.001 0.000 1.011 93 E N -0.313 119.888 120.200 0.002 0.000 2.421 93 E HA 0.025 4.376 4.350 0.002 0.000 0.253 93 E C -0.117 176.483 176.600 0.001 0.000 1.277 93 E CA 0.300 56.701 56.400 0.002 0.000 0.968 93 E CB 0.519 30.220 29.700 0.002 0.000 1.040 93 E HN 0.142 8.503 8.360 0.001 0.000 0.512 94 T N -2.398 112.156 114.554 0.001 0.000 2.847 94 T HA 0.193 4.543 4.350 0.001 0.000 0.291 94 T C -0.641 174.060 174.700 0.001 0.000 0.998 94 T CA -0.707 61.394 62.100 0.001 0.000 0.967 94 T CB 0.944 69.812 68.868 0.001 0.000 0.954 94 T HN -0.012 8.228 8.240 0.002 0.000 0.441 95 R N 6.038 126.539 120.500 0.001 0.000 2.255 95 R HA 0.215 4.556 4.340 0.001 0.000 0.326 95 R C -0.631 175.670 176.300 0.001 0.000 0.986 95 R CA -0.428 55.672 56.100 0.001 0.000 0.847 95 R CB 1.093 31.393 30.300 0.001 0.000 1.111 95 R HN 0.304 8.575 8.270 0.001 0.000 0.452 96 D N 4.007 124.407 120.400 0.001 0.000 2.390 96 D HA -0.132 4.509 4.640 0.001 0.000 0.236 96 D C -1.059 175.241 176.300 0.000 0.000 1.189 96 D CA 0.894 54.894 54.000 0.001 0.000 0.887 96 D CB 0.747 41.547 40.800 0.001 0.000 1.198 96 D HN 0.087 8.457 8.370 0.001 0.000 0.444 97 K N 0.175 120.575 120.400 0.000 0.000 2.533 97 K HA 0.349 4.669 4.320 0.000 0.000 0.284 97 K C -1.938 174.662 176.600 0.000 0.000 1.025 97 K CA -0.763 55.524 56.287 0.000 0.000 0.900 97 K CB 1.539 34.039 32.500 0.000 0.000 1.519 97 K HN 0.251 8.502 8.250 0.000 0.000 0.432 98 L N 0.550 121.773 121.223 0.000 0.000 2.334 98 L HA 0.404 4.744 4.340 0.000 0.000 0.275 98 L C 0.371 177.242 176.870 0.000 0.000 1.036 98 L CA -2.519 52.321 54.840 0.000 0.000 0.807 98 L CB 0.136 42.195 42.059 0.000 0.000 1.231 98 L HN 0.123 8.353 8.230 0.000 0.000 0.438 99 P HA -0.006 4.414 4.420 -0.000 0.000 0.230 99 P C -0.926 176.374 177.300 -0.000 0.000 1.158 99 P CA 0.471 63.571 63.100 -0.000 0.000 0.769 99 P CB 0.245 31.945 31.700 -0.000 0.000 0.807 100 S N -2.943 112.757 115.700 -0.000 0.000 3.698 100 S HA -0.194 4.276 4.470 0.000 0.000 0.338 100 S C -0.884 173.716 174.600 -0.000 0.000 1.089 100 S CA 0.702 58.902 58.200 -0.000 0.000 0.991 100 S CB -1.054 62.146 63.200 -0.000 0.000 0.909 100 S HN -0.110 8.135 8.310 0.000 0.065 0.485 101 T N -0.130 114.424 114.554 -0.000 0.000 2.845 101 T HA 0.019 4.369 4.350 -0.000 0.000 0.288 101 T C 0.126 174.826 174.700 -0.000 0.000 0.980 101 T CA -0.520 61.580 62.100 -0.000 0.000 1.071 101 T CB 0.613 69.481 68.868 -0.000 0.000 0.941 101 T HN -0.507 7.716 8.240 -0.000 0.017 0.487 102 E N 8.761 128.961 120.200 -0.000 0.000 1.858 102 E HA 0.057 4.407 4.350 -0.000 0.000 0.267 102 E C 0.261 176.861 176.600 -0.000 0.000 1.215 102 E CA -0.970 55.430 56.400 -0.000 0.000 0.952 102 E CB -0.267 29.433 29.700 -0.000 0.000 1.058 102 E HN 0.244 8.604 8.360 -0.000 0.000 0.407 103 V N 2.118 122.032 119.914 -0.000 0.000 2.953 103 V HA -0.262 3.858 4.120 -0.000 0.000 0.304 103 V C -0.194 175.900 176.094 -0.000 0.000 1.138 103 V CA 0.341 62.641 62.300 -0.000 0.000 1.266 103 V CB 0.650 32.473 31.823 0.000 0.000 0.923 103 V HN -0.323 7.867 8.190 -0.000 0.000 0.505 104 S N 3.029 118.729 115.700 -0.000 0.000 2.573 104 S HA 0.037 4.507 4.470 -0.000 0.000 0.277 104 S C 0.708 175.308 174.600 -0.000 0.000 1.346 104 S CA 0.831 59.031 58.200 -0.000 0.000 1.034 104 S CB 0.771 63.971 63.200 -0.000 0.000 0.879 104 S HN -0.090 8.220 8.310 -0.000 0.000 0.528 105 G N 3.291 112.091 108.800 -0.000 0.000 2.641 105 G HA2 0.331 4.291 3.960 -0.000 0.000 0.239 105 G HA3 0.331 4.291 3.960 -0.000 0.000 0.239 105 G C -1.748 173.152 174.900 -0.000 0.000 1.402 105 G CA -1.129 43.971 45.100 -0.000 0.000 1.046 105 G HN 0.064 8.354 8.290 -0.000 0.000 0.565 106 P HA 0.120 4.540 4.420 0.000 0.000 0.275 106 P C -1.318 175.982 177.300 -0.000 0.000 1.270 106 P CA -0.493 62.606 63.100 -0.000 0.000 0.791 106 P CB 0.923 32.623 31.700 -0.000 0.000 1.089 107 S N -1.319 114.381 115.700 -0.000 0.000 2.681 107 S HA 0.026 4.496 4.470 -0.000 0.000 0.270 107 S C 0.041 174.641 174.600 -0.000 0.000 1.209 107 S CA -0.023 58.177 58.200 -0.000 0.000 0.988 107 S CB 0.628 63.828 63.200 -0.000 0.000 1.006 107 S HN -0.313 7.997 8.310 -0.000 0.000 0.558 108 S N 0.010 115.710 115.700 -0.000 0.000 3.867 108 S HA -0.191 4.279 4.470 -0.000 0.000 0.334 108 S C -1.153 173.447 174.600 -0.000 0.000 1.069 108 S CA 0.249 58.449 58.200 -0.000 0.000 0.977 108 S CB -0.696 62.504 63.200 -0.000 0.000 0.889 108 S HN 0.766 9.076 8.310 -0.000 0.000 0.484 109 G N 0.000 108.800 108.800 -0.000 0.000 5.446 109 G HA2 0.000 nan 3.960 nan 0.000 0.244 109 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 109 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 109 G HN 0.000 8.290 8.290 -0.000 0.000 0.925