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 1wh8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGYSG SQAPGGIQEI VAMSPELDTY SITKRVKEVL TDNNLGQRLF DATA SEQUENCE GESILGLTQG SVSDLLSRPK PWHKLSLKGR EPFVRMQLWL NDPHNVEKLR DATA SEQUENCE DMKKLSGPSS G 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N -1.318 114.384 115.700 0.003 0.000 2.705 2 S HA 0.741 5.213 4.470 0.004 0.000 0.280 2 S C -1.352 173.250 174.600 0.004 0.000 1.174 2 S CA -0.603 57.599 58.200 0.004 0.000 0.823 2 S CB 1.674 64.876 63.200 0.004 0.000 1.162 2 S HN 0.636 8.948 8.310 0.003 0.000 0.487 3 S N -0.583 115.120 115.700 0.005 0.000 2.672 3 S HA 0.603 5.076 4.470 0.005 0.000 0.271 3 S C -1.580 173.024 174.600 0.007 0.000 1.171 3 S CA 0.053 58.257 58.200 0.006 0.000 0.817 3 S CB 1.335 64.538 63.200 0.005 0.000 1.150 3 S HN 0.691 9.004 8.310 0.006 0.000 0.478 4 G N 0.991 109.796 108.800 0.008 0.000 2.725 4 G HA2 -0.150 3.816 3.960 0.010 0.000 0.220 4 G HA3 -0.150 3.816 3.960 0.011 0.000 0.220 4 G C -2.204 172.703 174.900 0.012 0.000 1.357 4 G CA -0.055 45.051 45.100 0.010 0.000 0.866 4 G HN 0.663 8.957 8.290 0.007 0.000 0.548 5 S N -0.855 114.855 115.700 0.016 0.000 2.536 5 S HA 0.737 5.216 4.470 0.016 0.000 0.271 5 S C -0.542 174.074 174.600 0.027 0.000 1.134 5 S CA -0.209 58.002 58.200 0.019 0.000 0.897 5 S CB 2.531 65.743 63.200 0.019 0.000 1.094 5 S HN 0.933 9.253 8.310 0.017 0.000 0.473 6 S N 2.264 117.983 115.700 0.032 0.000 2.643 6 S HA 0.238 4.744 4.470 0.059 0.000 0.270 6 S C -0.472 174.160 174.600 0.053 0.000 1.166 6 S CA -0.400 57.828 58.200 0.048 0.000 0.815 6 S CB 1.232 64.456 63.200 0.040 0.000 1.139 6 S HN 0.159 8.484 8.310 0.025 0.000 0.472 7 G N 0.000 108.853 108.800 0.088 0.000 2.756 7 G HA2 -0.109 3.878 3.960 0.045 0.000 0.678 7 G HA3 -0.109 3.841 3.960 -0.017 0.000 0.678 7 G C -2.431 172.569 174.900 0.167 0.000 1.349 7 G CA -0.557 44.578 45.100 0.059 0.000 0.847 7 G HN 0.064 8.429 8.290 0.124 0.000 0.548 8 Y N -2.560 117.743 120.300 0.004 0.000 2.788 8 Y HA 0.238 4.790 4.550 0.004 0.000 0.335 8 Y C -1.930 173.972 175.900 0.004 0.000 1.287 8 Y CA -0.917 57.186 58.100 0.004 0.000 1.068 8 Y CB 0.701 39.163 38.460 0.004 0.000 1.340 8 Y HN -0.027 8.025 8.280 -0.380 0.000 0.449 9 S N -0.709 115.054 115.700 0.105 0.000 2.757 9 S HA 0.705 5.143 4.470 -0.053 0.000 0.285 9 S C -1.380 173.318 174.600 0.163 0.000 1.196 9 S CA -1.143 57.083 58.200 0.043 0.000 0.856 9 S CB 2.536 65.714 63.200 -0.036 0.000 1.212 9 S HN 1.294 9.763 8.310 0.265 0.000 0.516 10 G N 0.503 109.363 108.800 0.101 0.000 2.943 10 G HA2 0.009 4.001 3.960 0.054 0.000 0.250 10 G HA3 0.009 4.017 3.960 0.080 0.000 0.250 10 G C -1.829 173.122 174.900 0.085 0.000 0.996 10 G CA -0.559 44.590 45.100 0.081 0.000 1.248 10 G HN 0.445 8.772 8.290 0.062 0.000 0.589 11 S N 0.229 115.971 115.700 0.069 0.000 2.556 11 S HA 0.676 5.176 4.470 0.050 0.000 0.271 11 S C -0.310 174.315 174.600 0.042 0.000 1.135 11 S CA -0.433 57.802 58.200 0.058 0.000 0.858 11 S CB 2.122 65.366 63.200 0.074 0.000 1.114 11 S HN 0.209 8.553 8.310 0.056 0.000 0.468 12 Q N 0.523 120.343 119.800 0.034 0.000 2.687 12 Q HA 0.846 5.203 4.340 0.028 0.000 0.305 12 Q C -2.015 174.001 176.000 0.027 0.000 1.006 12 Q CA -1.400 54.420 55.803 0.028 0.000 0.763 12 Q CB 2.499 31.251 28.738 0.022 0.000 1.506 12 Q HN 0.442 8.732 8.270 0.033 0.000 0.459 13 A N 0.454 123.289 122.820 0.024 0.000 2.498 13 A HA 0.367 4.701 4.320 0.023 0.000 0.298 13 A C -1.851 175.745 177.584 0.020 0.000 1.075 13 A CA -0.812 51.239 52.037 0.023 0.000 0.714 13 A CB 0.407 19.423 19.000 0.026 0.000 1.299 13 A HN 0.264 8.427 8.150 0.022 0.000 0.407 14 P HA 0.054 4.483 4.420 0.014 0.000 0.219 14 P C 0.327 177.637 177.300 0.017 0.000 1.150 14 P CA 0.267 63.376 63.100 0.016 0.000 0.814 14 P CB 0.485 32.194 31.700 0.015 0.000 0.787 15 G N 0.185 108.998 108.800 0.021 0.000 2.725 15 G HA2 -0.302 3.674 3.960 0.026 0.000 0.220 15 G HA3 -0.302 3.670 3.960 0.021 0.000 0.220 15 G C -1.461 173.452 174.900 0.022 0.000 1.357 15 G CA -0.969 44.145 45.100 0.022 0.000 0.866 15 G HN -0.335 8.219 8.290 0.022 -0.251 0.548 16 G N -2.464 106.349 108.800 0.023 0.000 2.617 16 G HA2 -0.284 3.686 3.960 0.018 0.000 0.686 16 G HA3 -0.284 3.686 3.960 0.017 0.000 0.686 16 G C 0.322 175.239 174.900 0.028 0.000 1.214 16 G CA -0.792 44.320 45.100 0.021 0.000 0.796 16 G HN -0.164 8.141 8.290 0.025 0.000 0.654 17 I N 1.289 121.875 120.570 0.027 0.000 2.208 17 I HA -0.344 3.855 4.170 0.048 0.000 0.245 17 I C 0.551 176.695 176.117 0.045 0.000 1.097 17 I CA 2.140 63.463 61.300 0.038 0.000 1.363 17 I CB 0.320 38.337 38.000 0.028 0.000 1.051 17 I HN 0.284 8.506 8.210 0.019 0.000 0.413 18 Q N -1.882 117.936 119.800 0.030 0.000 2.291 18 Q HA -0.359 4.000 4.340 0.031 0.000 0.205 18 Q C 1.921 177.945 176.000 0.038 0.000 0.970 18 Q CA 3.124 58.944 55.803 0.028 0.000 0.876 18 Q CB -0.646 28.099 28.738 0.010 0.000 0.935 18 Q HN 0.323 8.597 8.270 0.021 0.008 0.455 19 E N -0.638 119.586 120.200 0.040 0.000 2.230 19 E HA -0.173 4.203 4.350 0.043 0.000 0.192 19 E C 2.062 178.699 176.600 0.061 0.000 0.987 19 E CA 2.280 58.707 56.400 0.045 0.000 0.841 19 E CB -0.125 29.596 29.700 0.036 0.000 0.783 19 E HN -0.530 7.714 8.360 0.036 0.137 0.481 20 I N 0.137 120.748 120.570 0.068 0.000 2.163 20 I HA -0.382 3.834 4.170 0.077 0.000 0.240 20 I C 2.277 178.467 176.117 0.122 0.000 1.081 20 I CA 2.462 63.814 61.300 0.086 0.000 1.353 20 I CB -0.707 37.343 38.000 0.083 0.000 1.054 20 I HN -0.498 7.638 8.210 0.062 0.111 0.407 21 V N -1.089 118.907 119.914 0.137 0.000 2.392 21 V HA -0.501 3.799 4.120 0.301 0.000 0.249 21 V C 1.143 177.348 176.094 0.185 0.000 1.059 21 V CA 3.903 66.320 62.300 0.196 0.000 1.051 21 V CB -0.734 31.163 31.823 0.122 0.000 0.658 21 V HN 0.214 8.468 8.190 0.108 0.000 0.455 22 A N -1.739 121.149 122.820 0.113 0.000 1.883 22 A HA -0.247 4.124 4.320 0.085 0.000 0.217 22 A C 1.078 178.736 177.584 0.122 0.000 1.186 22 A CA 2.558 54.652 52.037 0.096 0.000 0.624 22 A CB -0.203 18.835 19.000 0.062 0.000 0.822 22 A HN -0.493 7.506 8.150 0.090 0.204 0.444 23 M N -4.042 115.626 119.600 0.113 0.000 2.492 23 M HA -0.095 4.437 4.480 0.086 0.000 0.262 23 M C -0.160 176.210 176.300 0.118 0.000 1.090 23 M CA 0.463 55.822 55.300 0.099 0.000 1.110 23 M CB 0.236 32.882 32.600 0.076 0.000 1.407 23 M HN -0.701 7.652 8.290 0.105 0.000 0.470 24 S N 1.245 117.050 115.700 0.176 0.000 2.558 24 S HA 0.068 4.591 4.470 0.088 0.000 0.288 24 S C -0.739 173.922 174.600 0.102 0.000 1.318 24 S CA -0.730 57.565 58.200 0.159 0.000 1.056 24 S CB 0.949 64.335 63.200 0.310 0.000 0.853 24 S HN -0.767 7.491 8.310 0.204 0.174 0.505 25 P HA 0.149 4.536 4.420 -0.055 0.000 0.277 25 P C -1.243 175.755 177.300 -0.504 0.000 1.276 25 P CA -0.809 62.199 63.100 -0.153 0.000 0.788 25 P CB 0.901 32.518 31.700 -0.139 0.000 1.114 26 E N -1.288 118.581 120.200 -0.550 0.000 2.271 26 E HA -0.204 2.887 4.350 -2.097 0.000 0.255 26 E C -0.974 175.049 176.600 -0.962 0.000 1.177 26 E CA 0.193 55.986 56.400 -1.012 0.000 0.946 26 E CB -0.355 29.103 29.700 -0.404 0.000 1.009 26 E HN 0.180 8.364 8.360 -0.294 0.000 0.451 27 L N 6.343 126.648 121.223 -1.531 0.000 2.312 27 L HA -0.008 4.062 4.340 -0.449 0.000 0.287 27 L C -0.918 175.768 176.870 -0.308 0.000 1.091 27 L CA -1.118 53.282 54.840 -0.733 0.000 0.846 27 L CB 0.417 42.084 42.059 -0.653 0.000 1.219 27 L HN 0.001 6.295 8.230 -3.226 0.000 0.439 28 D N 5.968 126.274 120.400 -0.157 0.000 2.419 28 D HA -0.189 4.445 4.640 -0.010 0.000 0.281 28 D C 0.417 176.756 176.300 0.065 0.000 1.398 28 D CA 0.873 54.863 54.000 -0.017 0.000 1.047 28 D CB 0.938 41.746 40.800 0.013 0.000 1.115 28 D HN 0.146 8.405 8.370 -0.186 0.000 0.540 29 T N 6.796 121.377 114.554 0.045 0.000 2.720 29 T HA -0.404 3.999 4.350 0.089 0.000 0.268 29 T C 1.196 176.018 174.700 0.204 0.000 1.037 29 T CA 4.003 66.103 62.100 0.001 0.000 1.144 29 T CB -0.510 68.093 68.868 -0.443 0.000 0.864 29 T HN -0.031 8.224 8.240 0.026 0.000 0.444 30 Y N 3.029 123.360 120.300 0.052 0.000 2.070 30 Y HA -0.289 4.320 4.550 0.098 0.000 0.280 30 Y C 2.413 178.361 175.900 0.080 0.000 1.148 30 Y CA 3.152 61.296 58.100 0.072 0.000 1.125 30 Y CB -0.181 38.303 38.460 0.040 0.000 0.975 30 Y HN -0.306 8.139 8.280 0.274 0.000 0.492 31 S N -0.450 115.353 115.700 0.172 0.000 2.370 31 S HA -0.448 4.048 4.470 0.044 0.000 0.226 31 S C 2.341 176.968 174.600 0.044 0.000 1.033 31 S CA 3.824 62.071 58.200 0.079 0.000 1.011 31 S CB -0.386 62.870 63.200 0.094 0.000 0.852 31 S HN 0.045 8.913 8.310 0.247 -0.410 0.457 32 I N 1.234 121.863 120.570 0.099 0.000 2.113 32 I HA -0.491 3.744 4.170 0.108 0.000 0.238 32 I C 1.649 177.825 176.117 0.100 0.000 1.070 32 I CA 4.469 65.850 61.300 0.135 0.000 1.332 32 I CB -0.047 38.093 38.000 0.233 0.000 1.044 32 I HN 0.089 8.375 8.210 0.126 0.000 0.402 33 T N 0.747 115.366 114.554 0.108 0.000 2.699 33 T HA -0.390 3.984 4.350 0.040 0.000 0.268 33 T C 2.083 176.724 174.700 -0.098 0.000 1.036 33 T CA 3.813 65.926 62.100 0.022 0.000 1.147 33 T CB -0.792 68.103 68.868 0.045 0.000 0.862 33 T HN 0.272 8.512 8.240 0.179 0.107 0.446 34 K N 1.789 122.081 120.400 -0.180 0.000 1.978 34 K HA -0.420 3.777 4.320 -0.204 0.000 0.214 34 K C 2.289 178.836 176.600 -0.089 0.000 1.049 34 K CA 3.779 59.956 56.287 -0.184 0.000 0.939 34 K CB -0.360 32.010 32.500 -0.217 0.000 0.721 34 K HN 0.209 8.326 8.250 -0.200 0.013 0.441 35 R N -0.990 119.484 120.500 -0.042 0.000 2.105 35 R HA -0.285 4.044 4.340 -0.018 0.000 0.239 35 R C 2.526 178.822 176.300 -0.006 0.000 1.135 35 R CA 2.861 58.955 56.100 -0.010 0.000 0.967 35 R CB -0.273 30.038 30.300 0.019 0.000 0.861 35 R HN -0.009 8.242 8.270 -0.032 0.000 0.442 36 V N -0.102 119.803 119.914 -0.015 0.000 2.261 36 V HA -0.452 3.681 4.120 0.021 0.000 0.246 36 V C 1.796 177.786 176.094 -0.174 0.000 1.047 36 V CA 3.961 66.211 62.300 -0.084 0.000 1.015 36 V CB -0.780 30.959 31.823 -0.140 0.000 0.642 36 V HN 0.492 8.666 8.190 -0.007 0.012 0.446 37 K N -0.489 119.819 120.400 -0.154 0.000 2.044 37 K HA -0.440 3.775 4.320 -0.175 0.000 0.210 37 K C 2.418 178.962 176.600 -0.094 0.000 1.049 37 K CA 4.402 60.606 56.287 -0.138 0.000 0.927 37 K CB -0.283 32.151 32.500 -0.110 0.000 0.713 37 K HN 0.115 8.290 8.250 -0.126 0.000 0.443 38 E N -0.750 119.410 120.200 -0.066 0.000 2.106 38 E HA -0.270 4.056 4.350 -0.040 0.000 0.192 38 E C 2.625 179.210 176.600 -0.026 0.000 0.984 38 E CA 2.947 59.323 56.400 -0.041 0.000 0.806 38 E CB -0.001 29.679 29.700 -0.033 0.000 0.750 38 E HN -0.253 8.066 8.360 -0.069 0.000 0.458 39 V N 0.913 120.821 119.914 -0.011 0.000 2.343 39 V HA -0.498 3.629 4.120 0.012 0.000 0.247 39 V C 1.861 177.971 176.094 0.027 0.000 1.051 39 V CA 4.437 66.754 62.300 0.028 0.000 1.036 39 V CB -0.226 31.662 31.823 0.108 0.000 0.654 39 V HN 0.068 8.247 8.190 -0.017 0.000 0.451 40 L N -0.940 120.261 121.223 -0.036 0.000 2.017 40 L HA -0.461 3.873 4.340 -0.010 0.000 0.208 40 L C 2.267 179.120 176.870 -0.028 0.000 1.073 40 L CA 3.369 58.175 54.840 -0.057 0.000 0.745 40 L CB -0.581 41.386 42.059 -0.153 0.000 0.894 40 L HN 0.112 8.212 8.230 -0.088 0.077 0.432 41 T N 0.540 115.073 114.554 -0.036 0.000 2.746 41 T HA -0.309 4.028 4.350 -0.022 0.000 0.267 41 T C 2.635 177.328 174.700 -0.012 0.000 1.039 41 T CA 5.250 67.336 62.100 -0.024 0.000 1.142 41 T CB -0.415 68.436 68.868 -0.028 0.000 0.866 41 T HN 0.277 8.380 8.240 -0.051 0.106 0.444 42 D N 1.675 122.069 120.400 -0.009 0.000 2.104 42 D HA -0.198 4.437 4.640 -0.008 0.000 0.194 42 D C 1.566 177.866 176.300 0.000 0.000 0.994 42 D CA 3.102 57.098 54.000 -0.006 0.000 0.830 42 D CB 0.304 41.098 40.800 -0.009 0.000 0.959 42 D HN 0.150 8.402 8.370 -0.013 0.110 0.452 43 N N -4.417 114.288 118.700 0.010 0.000 2.449 43 N HA 0.024 4.773 4.740 0.014 0.000 0.191 43 N C -0.824 174.698 175.510 0.020 0.000 1.161 43 N CA 0.406 53.468 53.050 0.020 0.000 0.863 43 N CB 0.504 39.016 38.487 0.042 0.000 0.980 43 N HN -0.605 7.783 8.380 0.013 0.000 0.458 44 N N -3.672 115.033 118.700 0.009 0.000 2.681 44 N HA -0.490 4.318 4.740 -0.001 -0.068 0.250 44 N C -0.779 174.736 175.510 0.009 0.000 1.133 44 N CA 1.409 54.462 53.050 0.006 0.000 0.732 44 N CB -1.588 36.903 38.487 0.006 0.000 1.107 44 N HN -0.214 7.940 8.380 0.004 0.228 0.559 45 L N -1.380 119.852 121.223 0.014 0.000 2.476 45 L HA -0.018 4.340 4.340 0.030 0.000 0.264 45 L C 0.291 177.161 176.870 -0.001 0.000 1.224 45 L CA 0.696 55.548 54.840 0.020 0.000 0.821 45 L CB 0.744 42.825 42.059 0.036 0.000 1.101 45 L HN -0.541 7.644 8.230 0.015 0.054 0.488 46 G N -2.149 106.655 108.800 0.006 0.000 2.384 46 G HA2 0.230 4.185 3.960 -0.008 0.000 0.316 46 G HA3 0.230 4.194 3.960 0.007 0.000 0.316 46 G C -0.186 174.714 174.900 0.001 0.000 1.160 46 G CA -1.128 43.971 45.100 -0.000 0.000 0.936 46 G HN -0.124 8.178 8.290 0.021 0.000 0.455 47 Q N 5.238 125.029 119.800 -0.015 0.000 2.156 47 Q HA -0.638 3.677 4.340 -0.042 0.000 0.211 47 Q C 2.066 178.093 176.000 0.045 0.000 0.995 47 Q CA 3.759 59.558 55.803 -0.006 0.000 0.877 47 Q CB -0.038 28.690 28.738 -0.017 0.000 0.920 47 Q HN 0.592 8.846 8.270 -0.026 0.000 0.416 48 R N -1.156 119.355 120.500 0.018 0.000 2.096 48 R HA -0.359 3.978 4.340 -0.004 0.000 0.240 48 R C 2.183 178.485 176.300 0.003 0.000 1.139 48 R CA 3.407 59.510 56.100 0.004 0.000 0.952 48 R CB -0.531 29.767 30.300 -0.004 0.000 0.854 48 R HN 0.083 8.338 8.270 0.006 0.019 0.436 49 L N -2.019 119.216 121.223 0.021 0.000 1.994 49 L HA -0.356 3.981 4.340 -0.004 0.000 0.208 49 L C 1.249 178.124 176.870 0.008 0.000 1.071 49 L CA 2.990 57.840 54.840 0.017 0.000 0.745 49 L CB -0.179 41.903 42.059 0.039 0.000 0.892 49 L HN -0.443 7.792 8.230 0.027 0.012 0.431 50 F N 0.221 120.074 119.950 -0.162 0.000 2.063 50 F HA -0.462 3.865 4.527 -0.334 0.000 0.298 50 F C 1.537 177.172 175.800 -0.275 0.000 1.109 50 F CA 3.324 61.143 58.000 -0.301 0.000 1.212 50 F CB -0.457 38.291 39.000 -0.420 0.000 0.973 50 F HN -0.645 7.743 8.300 0.147 0.000 0.480 51 G N -2.857 105.835 108.800 -0.179 0.000 2.422 51 G HA2 -0.408 3.257 3.960 -0.491 0.000 0.218 51 G HA3 -0.408 3.468 3.960 -0.139 0.000 0.218 51 G C 1.518 176.259 174.900 -0.265 0.000 1.146 51 G CA 1.993 46.922 45.100 -0.284 0.000 0.769 51 G HN 0.014 8.269 8.290 0.064 0.073 0.547 52 E N 2.266 122.364 120.200 -0.170 0.000 2.001 52 E HA -0.277 4.002 4.350 -0.118 0.000 0.193 52 E C 2.866 179.371 176.600 -0.158 0.000 0.994 52 E CA 2.738 59.060 56.400 -0.130 0.000 0.815 52 E CB -0.315 29.340 29.700 -0.074 0.000 0.770 52 E HN 0.268 8.374 8.360 -0.120 0.183 0.453 53 S N -1.502 114.104 115.700 -0.157 0.000 2.387 53 S HA -0.189 4.230 4.470 -0.085 0.000 0.226 53 S C 1.602 176.088 174.600 -0.190 0.000 1.026 53 S CA 3.098 61.224 58.200 -0.125 0.000 0.972 53 S CB 0.273 63.437 63.200 -0.059 0.000 0.814 53 S HN -0.016 8.213 8.310 -0.134 0.000 0.477 54 I N -0.795 119.545 120.570 -0.382 0.000 2.364 54 I HA -0.083 3.929 4.170 -0.264 0.000 0.241 54 I C 0.863 176.737 176.117 -0.406 0.000 1.082 54 I CA 1.545 62.562 61.300 -0.471 0.000 1.401 54 I CB 0.129 37.545 38.000 -0.973 0.000 1.126 54 I HN 0.007 7.920 8.210 -0.495 0.000 0.429 55 L N -4.276 116.652 121.223 -0.492 0.000 2.554 55 L HA 0.081 4.235 4.340 -0.310 0.000 0.225 55 L C 0.977 177.710 176.870 -0.229 0.000 1.104 55 L CA 0.193 54.811 54.840 -0.370 0.000 0.866 55 L CB 0.331 42.120 42.059 -0.451 0.000 1.047 55 L HN -0.673 7.170 8.230 -0.644 0.000 0.468 56 G N -0.865 107.817 108.800 -0.196 0.000 2.233 56 G HA2 -0.386 3.610 3.960 -0.116 0.000 0.270 56 G HA3 -0.386 3.509 3.960 -0.108 0.000 0.270 56 G C -0.568 174.263 174.900 -0.116 0.000 1.011 56 G CA 0.880 45.902 45.100 -0.130 0.000 0.762 56 G HN -0.321 7.829 8.290 -0.233 0.000 0.511 57 L N -0.333 120.808 121.223 -0.137 0.000 2.322 57 L HA 0.258 4.545 4.340 -0.089 0.000 0.279 57 L C -0.018 176.803 176.870 -0.082 0.000 1.036 57 L CA -1.364 53.411 54.840 -0.109 0.000 0.807 57 L CB 1.357 43.339 42.059 -0.129 0.000 1.226 57 L HN -0.189 7.796 8.230 -0.180 0.137 0.433 58 T N -2.218 112.301 114.554 -0.059 0.000 2.937 58 T HA -0.215 4.110 4.350 -0.041 0.000 0.316 58 T C 1.193 175.869 174.700 -0.040 0.000 1.079 58 T CA 0.333 62.407 62.100 -0.043 0.000 1.131 58 T CB 0.944 69.793 68.868 -0.033 0.000 1.000 58 T HN -0.024 8.183 8.240 -0.056 0.000 0.549 59 Q N 5.742 125.524 119.800 -0.029 0.000 2.096 59 Q HA -0.437 3.890 4.340 -0.022 0.000 0.204 59 Q C 2.167 178.157 176.000 -0.018 0.000 0.982 59 Q CA 4.205 59.995 55.803 -0.021 0.000 0.850 59 Q CB -0.142 28.587 28.738 -0.015 0.000 0.901 59 Q HN 0.681 8.935 8.270 -0.027 0.000 0.422 60 G N -2.322 106.468 108.800 -0.016 0.000 2.529 60 G HA2 -0.300 3.655 3.960 -0.008 0.000 0.219 60 G HA3 -0.300 3.653 3.960 -0.011 0.000 0.219 60 G C 1.384 176.275 174.900 -0.014 0.000 1.177 60 G CA 2.374 47.467 45.100 -0.012 0.000 0.773 60 G HN 0.355 8.634 8.290 -0.017 0.000 0.573 61 S N 1.834 117.521 115.700 -0.022 0.000 2.383 61 S HA -0.223 4.236 4.470 -0.017 0.000 0.227 61 S C 1.946 176.523 174.600 -0.038 0.000 1.026 61 S CA 3.525 61.709 58.200 -0.028 0.000 0.981 61 S CB -0.195 62.982 63.200 -0.039 0.000 0.818 61 S HN -0.550 7.670 8.310 -0.026 0.075 0.472 62 V N 2.841 122.730 119.914 -0.043 0.000 2.379 62 V HA -0.455 3.621 4.120 -0.074 0.000 0.245 62 V C 0.637 176.719 176.094 -0.021 0.000 1.044 62 V CA 3.392 65.666 62.300 -0.043 0.000 1.036 62 V CB 0.110 31.915 31.823 -0.030 0.000 0.664 62 V HN 0.153 8.241 8.190 -0.040 0.078 0.453 63 S N 0.655 116.348 115.700 -0.012 0.000 2.383 63 S HA -0.398 4.067 4.470 -0.009 0.000 0.227 63 S C 1.915 176.517 174.600 0.005 0.000 1.026 63 S CA 4.167 62.363 58.200 -0.006 0.000 0.981 63 S CB -0.350 62.847 63.200 -0.006 0.000 0.818 63 S HN 0.298 8.600 8.310 -0.014 0.000 0.472 64 D N 1.952 122.357 120.400 0.008 0.000 2.144 64 D HA -0.230 4.428 4.640 0.030 0.000 0.199 64 D C 1.803 178.130 176.300 0.045 0.000 0.984 64 D CA 3.071 57.086 54.000 0.025 0.000 0.834 64 D CB 0.127 40.939 40.800 0.020 0.000 0.955 64 D HN -0.329 8.041 8.370 -0.001 0.000 0.465 65 L N -0.587 120.651 121.223 0.024 0.000 1.989 65 L HA -0.328 4.083 4.340 0.120 0.000 0.211 65 L C 1.228 178.147 176.870 0.081 0.000 1.071 65 L CA 3.357 58.220 54.840 0.038 0.000 0.749 65 L CB 0.146 42.134 42.059 -0.119 0.000 0.890 65 L HN -0.646 7.494 8.230 -0.005 0.088 0.431 66 L N -4.748 116.491 121.223 0.026 0.000 2.056 66 L HA -0.455 3.907 4.340 0.036 0.000 0.207 66 L C 2.523 179.413 176.870 0.033 0.000 1.078 66 L CA 2.548 57.400 54.840 0.019 0.000 0.749 66 L CB -0.272 41.770 42.059 -0.028 0.000 0.901 66 L HN -0.041 8.188 8.230 -0.002 0.000 0.433 67 S N -0.614 115.111 115.700 0.041 0.000 2.354 67 S HA -0.267 4.224 4.470 0.035 0.000 0.219 67 S C 0.825 175.484 174.600 0.099 0.000 1.035 67 S CA 2.718 60.949 58.200 0.051 0.000 1.037 67 S CB 0.398 63.622 63.200 0.041 0.000 0.956 67 S HN -0.074 8.151 8.310 0.032 0.104 0.428 68 R N -1.554 119.016 120.500 0.116 0.000 2.681 68 R HA 0.483 4.930 4.340 0.177 0.000 0.277 68 R C -3.049 173.351 176.300 0.166 0.000 1.563 68 R CA -2.647 53.537 56.100 0.140 0.000 1.673 68 R CB 0.046 30.402 30.300 0.093 0.000 1.258 68 R HN -0.354 7.977 8.270 0.101 0.000 0.650 69 P HA -0.049 4.628 4.420 0.372 -0.034 0.268 69 P C -0.654 176.728 177.300 0.136 0.000 1.205 69 P CA -0.540 62.731 63.100 0.285 0.000 0.771 69 P CB 0.390 32.319 31.700 0.381 0.000 0.858 70 K N 2.958 123.395 120.400 0.062 0.000 2.168 70 K HA 0.342 4.637 4.320 -0.042 0.000 0.258 70 K C -1.114 175.387 176.600 -0.164 0.000 1.010 70 K CA -2.229 54.021 56.287 -0.061 0.000 0.929 70 K CB 0.289 32.742 32.500 -0.079 0.000 0.998 70 K HN 0.008 8.338 8.250 0.133 0.000 0.479 71 P HA 0.075 4.437 4.420 -0.096 0.000 0.272 71 P C 0.551 177.715 177.300 -0.226 0.000 1.230 71 P CA -0.885 62.092 63.100 -0.205 0.000 0.788 71 P CB 1.090 32.628 31.700 -0.270 0.000 0.949 72 W N 2.143 123.285 121.300 -0.263 0.000 2.338 72 W HA -0.406 4.083 4.660 -0.284 0.000 0.304 72 W C 0.822 177.263 176.519 -0.129 0.000 1.212 72 W CA 4.605 61.827 57.345 -0.205 0.000 1.264 72 W CB -0.033 29.361 29.460 -0.111 0.000 1.142 72 W HN 0.607 8.879 8.180 0.152 0.000 0.512 73 H N -3.421 115.717 119.070 0.113 0.000 2.352 73 H HA -0.330 4.249 4.556 0.037 0.000 0.299 73 H C 0.563 175.848 175.328 -0.072 0.000 1.097 73 H CA 2.718 58.782 56.048 0.027 0.000 1.311 73 H CB -1.163 28.637 29.762 0.062 0.000 1.377 73 H HN -0.034 8.412 8.280 0.276 0.000 0.504 74 K N -2.072 118.001 120.400 -0.546 0.000 2.097 74 K HA -0.212 4.038 4.320 -0.117 0.000 0.206 74 K C 0.530 177.004 176.600 -0.209 0.000 1.049 74 K CA 0.910 57.006 56.287 -0.320 0.000 0.933 74 K CB 0.092 32.359 32.500 -0.388 0.000 0.717 74 K HN -0.456 7.187 8.250 -1.012 0.000 0.442 75 L N -0.314 120.737 121.223 -0.286 0.000 2.367 75 L HA -0.029 4.205 4.340 -0.177 0.000 0.275 75 L C -0.116 176.574 176.870 -0.301 0.000 1.129 75 L CA -0.255 54.421 54.840 -0.274 0.000 0.839 75 L CB 0.326 42.170 42.059 -0.358 0.000 1.133 75 L HN -0.798 7.097 8.230 -0.353 0.123 0.453 76 S N 1.789 117.371 115.700 -0.197 0.000 2.626 76 S HA -0.032 4.334 4.470 -0.173 0.000 0.257 76 S C 1.650 176.118 174.600 -0.220 0.000 1.288 76 S CA -0.240 57.856 58.200 -0.174 0.000 0.980 76 S CB 1.019 64.160 63.200 -0.099 0.000 0.975 76 S HN 0.080 8.304 8.310 -0.143 0.000 0.577 77 L N 1.473 122.596 121.223 -0.165 0.000 2.012 77 L HA -0.352 3.852 4.340 -0.226 0.000 0.210 77 L C 1.484 178.293 176.870 -0.103 0.000 1.073 77 L CA 3.939 58.691 54.840 -0.147 0.000 0.748 77 L CB -0.817 41.200 42.059 -0.070 0.000 0.891 77 L HN 0.496 8.651 8.230 -0.124 0.000 0.431 78 K N -2.485 117.873 120.400 -0.069 0.000 2.152 78 K HA -0.198 4.105 4.320 -0.029 0.000 0.206 78 K C 1.568 178.148 176.600 -0.033 0.000 1.048 78 K CA 2.426 58.688 56.287 -0.042 0.000 0.933 78 K CB -1.340 31.139 32.500 -0.034 0.000 0.721 78 K HN 0.211 8.420 8.250 -0.067 0.000 0.447 79 G N -0.510 108.254 108.800 -0.059 0.000 2.402 79 G HA2 -0.206 3.774 3.960 0.033 0.000 0.216 79 G HA3 -0.206 3.723 3.960 -0.079 -0.017 0.216 79 G C 0.829 175.767 174.900 0.062 0.000 1.162 79 G CA 1.187 46.275 45.100 -0.020 0.000 0.777 79 G HN -0.161 7.886 8.290 -0.103 0.182 0.539 80 R N -0.400 120.039 120.500 -0.102 0.000 2.200 80 R HA -0.192 4.195 4.340 0.077 0.000 0.208 80 R C 1.501 177.907 176.300 0.177 0.000 1.033 80 R CA 2.229 58.272 56.100 -0.094 0.000 1.000 80 R CB 0.009 29.850 30.300 -0.765 0.000 0.906 80 R HN -0.117 7.930 8.270 -0.226 0.087 0.462 81 E N 0.510 120.757 120.200 0.079 0.000 2.095 81 E HA -0.382 4.015 4.350 0.079 0.000 0.212 81 E C -0.299 176.344 176.600 0.073 0.000 1.044 81 E CA 5.427 61.867 56.400 0.067 0.000 0.857 81 E CB -1.641 28.066 29.700 0.013 0.000 0.764 81 E HN -0.001 8.335 8.360 0.007 0.028 0.462 82 P HA -0.110 4.234 4.420 -0.127 0.000 0.216 82 P C 1.416 178.677 177.300 -0.065 0.000 1.153 82 P CA 2.612 65.635 63.100 -0.129 0.000 0.844 82 P CB -0.347 31.169 31.700 -0.306 0.000 0.787 83 F N -2.523 117.497 119.950 0.118 0.000 2.216 83 F HA -0.313 4.318 4.527 0.174 0.000 0.300 83 F C 2.162 178.098 175.800 0.227 0.000 1.085 83 F CA 4.246 62.364 58.000 0.196 0.000 1.326 83 F CB -0.915 38.251 39.000 0.275 0.000 1.027 83 F HN -0.785 7.736 8.300 0.368 0.000 0.497 84 V N 0.068 120.239 119.914 0.428 0.000 2.261 84 V HA -0.568 3.739 4.120 0.310 0.000 0.246 84 V C 1.914 178.137 176.094 0.215 0.000 1.047 84 V CA 4.554 67.042 62.300 0.313 0.000 1.015 84 V CB -0.960 31.043 31.823 0.301 0.000 0.642 84 V HN 0.341 8.780 8.190 0.435 0.011 0.446 85 R N -2.134 118.457 120.500 0.152 0.000 2.105 85 R HA -0.453 3.967 4.340 0.134 0.000 0.239 85 R C 2.844 179.260 176.300 0.192 0.000 1.135 85 R CA 3.978 60.147 56.100 0.115 0.000 0.967 85 R CB -0.242 30.055 30.300 -0.004 0.000 0.861 85 R HN -0.680 7.668 8.270 0.130 0.000 0.442 86 M N -0.775 118.947 119.600 0.204 0.000 2.067 86 M HA -0.412 4.352 4.480 0.474 0.000 0.260 86 M C 2.125 178.642 176.300 0.362 0.000 1.069 86 M CA 3.908 59.417 55.300 0.348 0.000 1.117 86 M CB -0.349 32.435 32.600 0.306 0.000 1.334 86 M HN 0.123 8.429 8.290 0.145 0.070 0.407 87 Q N -0.197 119.766 119.800 0.272 0.000 2.045 87 Q HA -0.339 4.115 4.340 0.190 0.000 0.206 87 Q C 2.640 178.753 176.000 0.188 0.000 0.991 87 Q CA 3.214 59.139 55.803 0.204 0.000 0.851 87 Q CB -0.373 28.455 28.738 0.151 0.000 0.911 87 Q HN 0.033 8.467 8.270 0.273 0.000 0.418 88 L N -1.559 119.780 121.223 0.193 0.000 2.056 88 L HA -0.254 4.152 4.340 0.111 0.000 0.207 88 L C 2.167 179.156 176.870 0.200 0.000 1.078 88 L CA 2.854 57.790 54.840 0.161 0.000 0.749 88 L CB -1.115 41.031 42.059 0.145 0.000 0.901 88 L HN -0.060 8.290 8.230 0.201 0.000 0.433 89 W N -0.846 120.512 121.300 0.098 0.000 2.392 89 W HA -0.338 4.380 4.660 0.096 0.000 0.279 89 W C 0.606 177.186 176.519 0.100 0.000 1.225 89 W CA 3.642 61.059 57.345 0.120 0.000 1.233 89 W CB 0.103 29.686 29.460 0.205 0.000 1.122 89 W HN 0.044 8.312 8.180 0.449 0.182 0.561 90 L N -4.997 116.372 121.223 0.242 0.000 2.072 90 L HA -0.400 3.886 4.340 -0.090 0.000 0.205 90 L C 2.467 179.286 176.870 -0.084 0.000 1.079 90 L CA 2.384 57.248 54.840 0.040 0.000 0.752 90 L CB -0.347 41.791 42.059 0.132 0.000 0.906 90 L HN -0.294 8.012 8.230 0.343 0.129 0.436 91 N N -2.052 116.634 118.700 -0.023 0.000 2.270 91 N HA -0.171 4.538 4.740 -0.051 0.000 0.181 91 N C 0.317 175.776 175.510 -0.085 0.000 1.016 91 N CA 1.568 54.593 53.050 -0.042 0.000 0.870 91 N CB 0.052 38.539 38.487 0.002 0.000 0.979 91 N HN -0.728 7.598 8.380 0.046 0.081 0.431 92 D N 0.360 120.696 120.400 -0.107 0.000 2.450 92 D HA 0.065 4.671 4.640 -0.057 0.000 0.247 92 D C -0.437 175.738 176.300 -0.208 0.000 1.162 92 D CA -0.211 53.716 54.000 -0.121 0.000 0.879 92 D CB 0.852 41.587 40.800 -0.109 0.000 1.163 92 D HN -0.253 8.067 8.370 -0.083 0.000 0.472 93 P HA 0.039 4.293 4.420 -0.278 0.000 0.235 93 P C -0.776 176.245 177.300 -0.466 0.000 1.177 93 P CA 0.904 63.827 63.100 -0.295 0.000 0.785 93 P CB 0.632 32.172 31.700 -0.265 0.000 0.885 94 H N -2.559 116.429 119.070 -0.136 0.000 2.488 94 H HA 0.292 4.789 4.556 -0.099 0.000 0.294 94 H C 0.944 176.186 175.328 -0.143 0.000 1.088 94 H CA -0.340 55.644 56.048 -0.108 0.000 1.086 94 H CB -0.067 29.661 29.762 -0.057 0.000 1.569 94 H HN 0.247 8.452 8.280 -0.052 0.044 0.548 95 N N 1.717 120.261 118.700 -0.260 0.000 2.039 95 N HA -0.269 4.282 4.740 -0.315 0.000 0.193 95 N C 1.169 176.541 175.510 -0.230 0.000 1.044 95 N CA 3.578 56.309 53.050 -0.532 0.000 0.847 95 N CB -1.094 36.577 38.487 -1.360 0.000 1.030 95 N HN -0.433 7.650 8.380 -0.345 0.090 0.422 96 V N 1.289 121.059 119.914 -0.240 0.000 2.427 96 V HA -0.298 3.998 4.120 0.292 0.000 0.248 96 V C 1.775 177.923 176.094 0.090 0.000 1.051 96 V CA 3.840 66.164 62.300 0.040 0.000 1.048 96 V CB -0.396 31.405 31.823 -0.037 0.000 0.666 96 V HN -0.147 7.819 8.190 -0.373 0.000 0.456 97 E N 0.203 120.431 120.200 0.046 0.000 2.033 97 E HA -0.450 3.944 4.350 0.073 0.000 0.199 97 E C 2.380 179.044 176.600 0.106 0.000 1.011 97 E CA 3.731 60.183 56.400 0.086 0.000 0.815 97 E CB -0.560 29.223 29.700 0.138 0.000 0.755 97 E HN 0.062 8.409 8.360 -0.021 0.000 0.451 98 K N -1.563 118.911 120.400 0.124 0.000 2.097 98 K HA -0.246 4.132 4.320 0.097 0.000 0.206 98 K C 2.676 179.376 176.600 0.166 0.000 1.049 98 K CA 2.401 58.767 56.287 0.132 0.000 0.933 98 K CB -0.389 32.195 32.500 0.140 0.000 0.717 98 K HN -0.461 7.861 8.250 0.119 0.000 0.442 99 L N -0.590 120.781 121.223 0.248 0.000 2.056 99 L HA -0.313 4.169 4.340 0.236 0.000 0.207 99 L C 1.496 178.469 176.870 0.172 0.000 1.078 99 L CA 2.891 57.894 54.840 0.272 0.000 0.749 99 L CB -0.179 42.165 42.059 0.475 0.000 0.901 99 L HN -0.405 7.899 8.230 0.275 0.091 0.433 100 R N -1.603 118.984 120.500 0.145 0.000 2.096 100 R HA -0.421 3.974 4.340 0.092 0.000 0.235 100 R C 2.170 178.515 176.300 0.075 0.000 1.127 100 R CA 3.898 60.056 56.100 0.096 0.000 0.968 100 R CB -0.429 29.917 30.300 0.077 0.000 0.861 100 R HN 0.396 8.651 8.270 0.156 0.108 0.440 101 D N -1.136 119.309 120.400 0.077 0.000 2.265 101 D HA -0.237 4.431 4.640 0.047 0.000 0.208 101 D C 1.553 177.883 176.300 0.050 0.000 0.977 101 D CA 3.211 57.246 54.000 0.057 0.000 0.871 101 D CB 0.177 41.011 40.800 0.056 0.000 0.925 101 D HN -0.168 8.256 8.370 0.090 0.000 0.485 102 M N -1.855 117.781 119.600 0.060 0.000 2.065 102 M HA -0.269 4.234 4.480 0.038 0.000 0.259 102 M C 1.953 178.274 176.300 0.036 0.000 1.069 102 M CA 2.026 57.354 55.300 0.046 0.000 1.110 102 M CB -0.626 32.005 32.600 0.052 0.000 1.328 102 M HN -0.754 7.437 8.290 0.079 0.146 0.405 103 K N -2.642 117.782 120.400 0.040 0.000 2.116 103 K HA -0.138 4.197 4.320 0.025 0.000 0.203 103 K C 0.903 177.519 176.600 0.027 0.000 1.052 103 K CA 1.096 57.402 56.287 0.031 0.000 0.952 103 K CB 0.767 33.288 32.500 0.035 0.000 0.729 103 K HN -0.282 7.904 8.250 0.051 0.096 0.446 104 K N -2.332 118.087 120.400 0.031 0.000 2.143 104 K HA -0.462 3.877 4.320 0.032 0.000 0.106 104 K C -0.619 175.994 176.600 0.023 0.000 1.291 104 K CA 1.621 57.924 56.287 0.027 0.000 0.562 104 K CB -0.237 32.277 32.500 0.024 0.000 0.504 104 K HN -0.147 7.956 8.250 0.039 0.170 1.006 105 L N 0.841 122.075 121.223 0.018 0.000 2.350 105 L HA 0.124 4.473 4.340 0.015 0.000 0.275 105 L C -0.145 176.733 176.870 0.013 0.000 1.099 105 L CA 1.005 55.854 54.840 0.015 0.000 0.808 105 L CB 0.600 42.666 42.059 0.012 0.000 1.149 105 L HN 0.063 8.304 8.230 0.017 0.000 0.442 106 S N 1.610 117.317 115.700 0.012 0.000 2.671 106 S HA 0.247 4.722 4.470 0.009 0.000 0.299 106 S C 0.259 174.863 174.600 0.008 0.000 1.116 106 S CA -0.895 57.310 58.200 0.010 0.000 0.912 106 S CB 1.598 64.804 63.200 0.010 0.000 1.130 106 S HN 0.111 8.428 8.310 0.012 0.000 0.501 107 G N 0.976 109.780 108.800 0.006 0.000 2.651 107 G HA2 0.183 4.146 3.960 0.005 0.000 0.260 107 G HA3 0.183 4.146 3.960 0.005 0.000 0.260 107 G C -1.587 173.316 174.900 0.005 0.000 1.216 107 G CA -1.038 44.065 45.100 0.005 0.000 0.913 107 G HN 0.022 8.315 8.290 0.006 0.000 0.535 108 P HA 0.060 4.483 4.420 0.005 0.000 0.267 108 P C -1.170 176.132 177.300 0.004 0.000 1.200 108 P CA 0.167 63.269 63.100 0.004 0.000 0.772 108 P CB 0.407 32.109 31.700 0.003 0.000 0.855 109 S N 1.572 117.274 115.700 0.004 0.000 2.614 109 S HA 0.069 4.540 4.470 0.003 0.000 0.288 109 S C -0.798 173.804 174.600 0.003 0.000 1.137 109 S CA -0.615 57.587 58.200 0.003 0.000 0.992 109 S CB 1.043 64.245 63.200 0.004 0.000 1.026 109 S HN -0.225 8.087 8.310 0.004 0.000 0.486 110 S N 1.991 117.692 115.700 0.002 0.000 3.323 110 S HA -0.244 4.227 4.470 0.002 0.000 0.637 110 S C 0.519 175.120 174.600 0.002 0.000 2.667 110 S CA 0.530 58.731 58.200 0.002 0.000 2.852 110 S CB -0.050 63.151 63.200 0.002 0.000 0.331 110 S HN 0.301 8.612 8.310 0.002 0.000 1.796 111 G N 0.000 108.801 108.800 0.002 0.000 5.446 111 G HA2 0.000 nan 3.960 nan 0.000 0.244 111 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 111 G CA 0.000 45.101 45.100 0.002 0.000 0.502 111 G HN 0.000 8.291 8.290 0.002 0.000 0.925