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 2qbk_1_L DATA FIRST_RESID 2 DATA SEQUENCE RLNTLSPAEG SKKAGKRLGR GIGSGLGKTG GRGHKGQKSR SGGGVRRGFE DATA SEQUENCE GGQMPLYRRL PKFGFTSRKA AITAEIRLSD LAKVEGGVVD LNTLKAANII DATA SEQUENCE GIQIEFAKVI LAGEVTTPVT VRGLRVTKGA RAAIEAAGGK IEE 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 2 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 L N 0.871 122.094 121.223 -0.000 0.000 2.367 3 L HA 0.108 4.448 4.340 0.000 0.000 0.215 3 L C 1.212 178.082 176.870 -0.000 0.000 1.197 3 L CA 1.315 56.154 54.840 -0.000 0.000 0.836 3 L CB -0.021 42.037 42.059 -0.000 0.000 1.242 3 L HN 0.492 8.722 8.230 -0.000 0.000 0.553 4 N N -1.368 117.332 118.700 -0.000 0.000 3.797 4 N HA -0.398 4.342 4.740 0.000 0.000 0.211 4 N C 1.263 176.772 175.510 -0.000 0.000 0.241 4 N CA 1.763 54.813 53.050 -0.000 0.000 2.596 4 N CB -1.227 37.260 38.487 -0.000 0.000 1.344 4 N HN 0.902 9.282 8.380 -0.000 0.000 0.365 5 T N 1.441 115.995 114.554 -0.000 0.000 2.812 5 T HA -0.247 4.103 4.350 0.000 0.000 0.261 5 T C 0.966 175.666 174.700 -0.000 0.000 1.031 5 T CA 1.952 64.052 62.100 -0.000 0.000 1.158 5 T CB -1.234 67.634 68.868 -0.000 0.000 0.836 5 T HN 0.508 8.748 8.240 -0.000 0.000 0.488 6 L N 0.610 121.833 121.223 -0.000 0.000 2.315 6 L HA 0.680 5.020 4.340 0.000 0.000 0.283 6 L C -0.462 176.408 176.870 -0.000 0.000 1.089 6 L CA -0.824 54.016 54.840 -0.000 0.000 0.833 6 L CB 0.837 42.896 42.059 -0.000 0.000 1.170 6 L HN -0.035 8.195 8.230 -0.000 0.000 0.442 7 S N 2.747 118.447 115.700 -0.000 0.000 2.664 7 S HA 0.719 5.189 4.470 0.000 0.000 0.304 7 S C -1.967 172.633 174.600 0.000 0.000 1.099 7 S CA -0.898 57.302 58.200 0.000 0.000 1.003 7 S CB 1.368 64.568 63.200 0.000 0.000 1.092 7 S HN 0.643 8.953 8.310 -0.000 0.000 0.525 8 P HA 0.400 4.820 4.420 -0.000 0.000 0.272 8 P C -0.340 176.960 177.300 0.000 0.000 1.254 8 P CA -0.454 62.646 63.100 0.000 0.000 0.795 8 P CB 0.098 31.798 31.700 0.000 0.000 1.022 9 A N 0.524 123.345 122.820 0.000 0.000 2.307 9 A HA 0.120 4.440 4.320 0.000 0.000 0.271 9 A C 0.420 178.005 177.584 0.000 0.000 1.188 9 A CA 0.102 52.139 52.037 0.000 0.000 0.810 9 A CB -0.303 18.697 19.000 0.000 0.000 1.123 9 A HN 0.511 8.661 8.150 -0.000 0.000 0.509 10 E N -0.597 119.603 120.200 0.000 0.000 2.069 10 E HA 0.454 4.804 4.350 0.000 0.000 0.254 10 E C 0.466 177.066 176.600 0.001 0.000 1.088 10 E CA 0.725 57.125 56.400 0.001 0.000 1.017 10 E CB -0.337 29.363 29.700 0.001 0.000 1.226 10 E HN 1.158 9.518 8.360 -0.000 0.000 0.458 11 G N 1.448 110.248 108.800 0.001 0.000 2.559 11 G HA2 -0.193 3.767 3.960 0.000 0.000 0.202 11 G HA3 -0.193 3.767 3.960 0.000 0.000 0.202 11 G C 1.330 176.231 174.900 0.001 0.000 0.992 11 G CA 0.143 45.244 45.100 0.001 0.000 0.764 11 G HN 0.330 8.620 8.290 -0.000 0.000 0.525 12 S N 0.293 115.993 115.700 0.000 0.000 2.359 12 S HA 0.017 4.487 4.470 0.000 0.000 0.224 12 S C 1.057 175.658 174.600 0.000 0.000 1.035 12 S CA 1.169 59.369 58.200 0.000 0.000 1.018 12 S CB -0.074 63.126 63.200 0.000 0.000 0.876 12 S HN 0.425 8.735 8.310 -0.000 0.000 0.448 13 K N 1.794 122.194 120.400 0.000 0.000 2.265 13 K HA 0.326 4.646 4.320 0.000 0.000 0.267 13 K C -0.486 176.114 176.600 0.001 0.000 0.994 13 K CA -0.363 55.924 56.287 0.000 0.000 0.860 13 K CB 1.160 33.660 32.500 0.000 0.000 1.099 13 K HN -0.109 8.141 8.250 -0.000 0.000 0.448 14 K N 2.256 122.657 120.400 0.001 0.000 2.969 14 K HA 0.193 4.513 4.320 0.000 0.000 0.222 14 K C 0.556 177.156 176.600 0.001 0.000 1.172 14 K CA -0.053 56.235 56.287 0.001 0.000 1.192 14 K CB -0.231 32.269 32.500 0.001 0.000 1.111 14 K HN 0.781 9.031 8.250 -0.000 0.000 0.457 15 A N 0.504 123.324 122.820 0.001 0.000 5.149 15 A HA -0.233 4.087 4.320 0.000 0.000 0.344 15 A C 0.738 178.322 177.584 0.000 0.000 1.715 15 A CA 1.393 53.430 52.037 0.001 0.000 0.700 15 A CB -1.723 17.277 19.000 0.001 0.000 1.461 15 A HN 0.756 8.906 8.150 -0.000 0.000 0.399 16 G N -1.675 107.125 108.800 0.001 0.000 2.318 16 G HA2 0.583 4.543 3.960 0.000 0.000 0.302 16 G HA3 0.583 4.543 3.960 0.000 0.000 0.302 16 G C -0.530 174.370 174.900 0.001 0.000 1.633 16 G CA 0.545 45.645 45.100 0.001 0.000 0.965 16 G HN 1.883 10.173 8.290 -0.000 0.000 0.698 17 K N 0.577 120.977 120.400 0.001 0.000 2.402 17 K HA 0.394 4.714 4.320 0.000 0.000 0.265 17 K C 0.451 177.051 176.600 -0.000 0.000 0.978 17 K CA 0.136 56.423 56.287 0.001 0.000 0.913 17 K CB 0.993 33.493 32.500 0.001 0.000 0.954 17 K HN 0.525 8.775 8.250 -0.000 0.000 0.511 18 R N 0.047 120.547 120.500 -0.000 0.000 3.749 18 R HA 0.194 4.534 4.340 0.000 0.000 0.142 18 R C -0.354 175.945 176.300 -0.002 0.000 0.750 18 R CA -0.084 56.015 56.100 -0.001 0.000 1.004 18 R CB -0.468 29.832 30.300 -0.001 0.000 1.509 18 R HN 0.627 8.897 8.270 -0.000 0.000 0.494 19 L N -0.173 121.048 121.223 -0.002 0.000 0.596 19 L HA -0.177 4.163 4.340 0.000 0.000 0.356 19 L C 0.549 177.416 176.870 -0.005 0.000 1.005 19 L CA 1.131 55.968 54.840 -0.004 0.000 1.223 19 L CB -0.987 41.069 42.059 -0.005 0.000 0.021 19 L HN 0.658 8.888 8.230 -0.000 0.000 0.096 20 G N 1.097 109.893 108.800 -0.006 0.000 2.366 20 G HA2 -0.269 3.691 3.960 0.000 0.000 0.299 20 G HA3 -0.269 3.691 3.960 0.000 0.000 0.299 20 G C 0.387 175.284 174.900 -0.004 0.000 1.020 20 G CA 0.593 45.689 45.100 -0.007 0.000 1.026 20 G HN 0.637 8.927 8.290 -0.000 0.000 0.512 21 R N -0.229 120.270 120.500 -0.002 0.000 2.648 21 R HA 0.505 4.845 4.340 0.000 0.000 0.341 21 R C 0.861 177.161 176.300 0.000 0.000 1.154 21 R CA 0.055 56.154 56.100 -0.001 0.000 1.228 21 R CB 0.171 30.471 30.300 -0.001 0.000 1.311 21 R HN 1.854 10.124 8.270 -0.000 0.000 0.659 22 G N 0.450 109.251 108.800 0.001 0.000 2.730 22 G HA2 -0.229 3.731 3.960 0.000 0.000 0.686 22 G HA3 -0.229 3.731 3.960 0.000 0.000 0.686 22 G C 0.886 175.788 174.900 0.004 0.000 1.343 22 G CA -0.483 44.618 45.100 0.002 0.000 0.826 22 G HN 0.180 8.470 8.290 -0.000 0.000 0.582 23 I N 1.540 122.113 120.570 0.005 0.000 2.264 23 I HA -0.120 4.050 4.170 0.000 0.000 0.248 23 I C 3.067 179.188 176.117 0.006 0.000 1.111 23 I CA 1.939 63.243 61.300 0.007 0.000 1.382 23 I CB -0.614 37.391 38.000 0.008 0.000 1.060 23 I HN 0.802 9.012 8.210 -0.000 0.000 0.418 24 G N 1.074 109.877 108.800 0.005 0.000 2.529 24 G HA2 -0.377 3.583 3.960 0.000 0.000 0.219 24 G HA3 -0.377 3.583 3.960 0.000 0.000 0.219 24 G C 1.714 176.616 174.900 0.004 0.000 1.177 24 G CA 1.364 46.467 45.100 0.004 0.000 0.773 24 G HN 0.533 8.823 8.290 -0.000 0.000 0.573 25 S N 0.330 116.032 115.700 0.004 0.000 2.571 25 S HA 0.215 4.685 4.470 0.000 0.000 0.245 25 S C 2.094 176.697 174.600 0.005 0.000 0.976 25 S CA 1.091 59.293 58.200 0.003 0.000 0.954 25 S CB -0.681 62.520 63.200 0.002 0.000 0.756 25 S HN 1.767 10.077 8.310 -0.000 0.000 0.535 26 G N 0.789 109.593 108.800 0.006 0.000 2.186 26 G HA2 -0.264 3.696 3.960 0.000 0.000 0.266 26 G HA3 -0.264 3.696 3.960 0.000 0.000 0.266 26 G C 0.193 175.098 174.900 0.008 0.000 0.982 26 G CA 0.768 45.873 45.100 0.008 0.000 0.670 26 G HN 0.696 8.986 8.290 -0.000 0.000 0.533 27 L N 0.579 121.805 121.223 0.006 0.000 2.913 27 L HA 0.475 4.815 4.340 0.000 0.000 0.283 27 L C 1.589 178.460 176.870 0.002 0.000 1.336 27 L CA -0.357 54.486 54.840 0.005 0.000 0.815 27 L CB 0.254 42.315 42.059 0.003 0.000 1.188 27 L HN 0.227 8.457 8.230 -0.000 0.000 0.551 28 G N 1.059 109.862 108.800 0.004 0.000 2.597 28 G HA2 0.017 3.977 3.960 0.000 0.000 0.194 28 G HA3 0.017 3.977 3.960 0.000 0.000 0.194 28 G C 0.176 175.072 174.900 -0.007 0.000 1.625 28 G CA -0.441 44.660 45.100 0.001 0.000 1.050 28 G HN 0.523 8.813 8.290 -0.000 0.000 0.531 29 K N -0.673 119.721 120.400 -0.010 0.000 2.542 29 K HA 0.131 4.451 4.320 0.000 0.000 0.276 29 K C 0.534 177.106 176.600 -0.047 0.000 0.963 29 K CA 1.038 57.308 56.287 -0.028 0.000 0.975 29 K CB -0.214 32.268 32.500 -0.029 0.000 0.901 29 K HN 1.245 9.495 8.250 -0.000 0.000 0.506 30 T N -1.863 112.648 114.554 -0.071 0.000 3.946 30 T HA -0.184 4.166 4.350 0.000 0.000 0.356 30 T C 0.651 175.324 174.700 -0.044 0.000 0.758 30 T CA 0.488 62.536 62.100 -0.087 0.000 1.911 30 T CB -2.606 66.160 68.868 -0.169 0.000 1.835 30 T HN 1.429 9.669 8.240 -0.000 0.000 0.807 31 G N 0.929 109.712 108.800 -0.028 0.000 2.859 31 G HA2 0.369 4.329 3.960 0.000 0.000 0.327 31 G HA3 0.369 4.329 3.960 0.000 0.000 0.327 31 G C 1.405 176.300 174.900 -0.008 0.000 0.283 31 G CA 0.474 45.566 45.100 -0.014 0.000 1.236 31 G HN 2.390 10.680 8.290 -0.000 0.000 0.291 32 G N 2.025 110.824 108.800 -0.001 0.000 2.421 32 G HA2 -0.281 3.679 3.960 0.000 0.000 0.300 32 G HA3 -0.281 3.679 3.960 0.000 0.000 0.300 32 G C 0.896 175.799 174.900 0.006 0.000 0.974 32 G CA 0.724 45.828 45.100 0.007 0.000 1.062 32 G HN 1.517 9.807 8.290 -0.000 0.000 0.514 33 R N -0.515 119.985 120.500 -0.000 0.000 2.590 33 R HA 0.530 4.870 4.340 0.000 0.000 0.410 33 R C 1.096 177.399 176.300 0.006 0.000 1.010 33 R CA 0.186 56.286 56.100 -0.000 0.000 1.155 33 R CB 0.072 30.366 30.300 -0.010 0.000 1.455 33 R HN 1.677 9.947 8.270 -0.000 0.000 0.567 34 G N 1.330 110.145 108.800 0.026 0.000 2.750 34 G HA2 -0.305 3.655 3.960 0.000 0.000 0.228 34 G HA3 -0.305 3.655 3.960 0.000 0.000 0.228 34 G C -1.348 173.580 174.900 0.046 0.000 1.367 34 G CA -0.361 44.782 45.100 0.073 0.000 0.871 34 G HN 0.512 8.802 8.290 -0.000 0.000 0.560 35 H N 1.421 120.494 119.070 0.004 0.000 2.541 35 H HA 0.583 5.139 4.556 0.000 0.000 0.316 35 H C 0.750 176.082 175.328 0.005 0.000 1.043 35 H CA 0.350 56.400 56.048 0.004 0.000 1.232 35 H CB 0.978 30.742 29.762 0.004 0.000 1.406 35 H HN 0.866 9.146 8.280 -0.000 0.000 0.469 36 K N 1.473 121.896 120.400 0.038 0.000 0.975 36 K HA -0.093 4.228 4.320 0.000 0.000 0.771 36 K C 0.161 176.782 176.600 0.034 0.000 2.087 36 K CA 1.014 57.322 56.287 0.034 0.000 1.461 36 K CB -0.467 32.068 32.500 0.057 0.000 2.591 36 K HN 1.112 9.362 8.250 -0.000 0.000 0.353 37 G N -0.121 108.696 108.800 0.027 0.000 2.617 37 G HA2 -0.146 3.814 3.960 0.000 0.000 0.686 37 G HA3 -0.146 3.814 3.960 0.000 0.000 0.686 37 G C 0.098 175.012 174.900 0.023 0.000 1.214 37 G CA 0.420 45.537 45.100 0.027 0.000 0.796 37 G HN 0.667 8.957 8.290 -0.000 0.000 0.654 38 Q N -0.041 119.776 119.800 0.028 0.000 2.096 38 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 38 Q C 2.449 178.466 176.000 0.028 0.000 0.982 38 Q CA 1.749 57.570 55.803 0.031 0.000 0.850 38 Q CB -0.162 28.602 28.738 0.044 0.000 0.901 38 Q HN 0.536 8.806 8.270 -0.000 0.000 0.422 39 K N 0.645 121.062 120.400 0.028 0.000 2.286 39 K HA -0.104 4.216 4.320 0.000 0.000 0.203 39 K C 1.361 177.970 176.600 0.016 0.000 1.045 39 K CA 0.859 57.161 56.287 0.025 0.000 0.935 39 K CB -0.246 32.269 32.500 0.024 0.000 0.737 39 K HN 0.223 8.473 8.250 -0.000 0.000 0.460 40 S N -0.160 115.546 115.700 0.011 0.000 2.738 40 S HA 0.472 4.942 4.470 0.000 0.000 0.284 40 S C -0.565 174.034 174.600 -0.000 0.000 1.146 40 S CA -0.680 57.520 58.200 0.000 0.000 0.997 40 S CB 1.375 64.570 63.200 -0.010 0.000 1.081 40 S HN 0.312 8.622 8.310 -0.000 0.000 0.553 41 R N -0.256 120.239 120.500 -0.008 0.000 0.993 41 R HA -0.100 4.240 4.340 0.000 0.000 0.431 41 R C -0.179 176.119 176.300 -0.003 0.000 1.365 41 R CA 0.498 56.594 56.100 -0.006 0.000 1.251 41 R CB -1.819 28.479 30.300 -0.002 0.000 3.538 41 R HN 1.212 9.482 8.270 -0.000 0.000 0.512 42 S N 0.917 116.615 115.700 -0.004 0.000 2.559 42 S HA 0.306 4.776 4.470 0.000 0.000 0.282 42 S C 1.569 176.170 174.600 0.000 0.000 1.336 42 S CA 0.327 58.525 58.200 -0.002 0.000 1.037 42 S CB 1.313 64.511 63.200 -0.004 0.000 0.853 42 S HN 1.790 10.100 8.310 -0.000 0.000 0.523 43 G N 1.674 110.475 108.800 0.001 0.000 2.205 43 G HA2 -0.194 3.766 3.960 0.000 0.000 0.269 43 G HA3 -0.194 3.766 3.960 0.000 0.000 0.269 43 G C 0.712 175.617 174.900 0.007 0.000 0.977 43 G CA 0.513 45.615 45.100 0.002 0.000 0.652 43 G HN 1.583 9.873 8.290 -0.000 0.000 0.539 44 G N -0.488 108.317 108.800 0.008 0.000 2.630 44 G HA2 0.643 4.603 3.960 0.000 0.000 0.236 44 G HA3 0.643 4.603 3.960 0.000 0.000 0.236 44 G C 0.819 175.731 174.900 0.021 0.000 1.248 44 G CA 1.160 46.268 45.100 0.015 0.000 0.844 44 G HN 2.059 10.349 8.290 -0.000 0.000 0.588 45 G N -1.587 107.232 108.800 0.032 0.000 2.770 45 G HA2 0.346 4.306 3.960 0.000 0.000 0.686 45 G HA3 0.346 4.306 3.960 0.000 0.000 0.686 45 G C -0.296 174.641 174.900 0.061 0.000 1.180 45 G CA -0.166 44.959 45.100 0.043 0.000 0.767 45 G HN 1.926 10.216 8.290 -0.000 0.000 0.646 46 V N 0.142 120.113 119.914 0.095 0.000 3.214 46 V HA 0.851 4.971 4.120 0.000 0.000 0.306 46 V C 1.404 177.570 176.094 0.120 0.000 1.078 46 V CA 0.081 62.475 62.300 0.157 0.000 1.077 46 V CB 1.027 33.017 31.823 0.278 0.000 1.121 46 V HN 1.550 9.740 8.190 -0.000 0.000 0.468 47 R N 1.498 122.058 120.500 0.100 0.000 2.954 47 R HA 0.290 4.630 4.340 0.000 0.000 0.276 47 R C 0.251 176.609 176.300 0.097 0.000 1.218 47 R CA -0.404 55.718 56.100 0.037 0.000 1.149 47 R CB 0.233 30.488 30.300 -0.076 0.000 1.112 47 R HN 0.743 9.013 8.270 -0.000 0.000 0.577 48 R N -0.954 119.580 120.500 0.056 0.000 2.357 48 R HA 0.244 4.584 4.340 0.000 0.000 0.296 48 R C -0.024 176.350 176.300 0.122 0.000 1.052 48 R CA 0.933 57.069 56.100 0.060 0.000 0.988 48 R CB 1.159 31.456 30.300 -0.006 0.000 1.025 48 R HN 0.926 9.196 8.270 -0.000 0.000 0.469 49 G N 3.753 112.641 108.800 0.147 0.000 2.395 49 G HA2 -0.307 3.653 3.960 0.000 0.000 0.300 49 G HA3 -0.307 3.653 3.960 0.000 0.000 0.300 49 G C -0.221 174.918 174.900 0.398 0.000 0.998 49 G CA 0.289 45.532 45.100 0.238 0.000 1.046 49 G HN 0.661 8.951 8.290 -0.000 0.000 0.513 50 F N 0.729 120.751 119.950 0.119 0.000 2.344 50 F HA 0.398 4.925 4.527 0.000 0.000 0.344 50 F C 0.890 176.722 175.800 0.053 0.000 1.140 50 F CA -1.066 56.990 58.000 0.093 0.000 1.256 50 F CB 0.384 39.422 39.000 0.065 0.000 1.573 50 F HN 0.231 8.531 8.300 -0.000 0.000 0.547 51 E N 4.411 124.598 120.200 -0.021 0.000 2.351 51 E HA 0.054 4.404 4.350 0.000 0.000 0.241 51 E C 1.278 177.631 176.600 -0.410 0.000 1.243 51 E CA 0.926 57.228 56.400 -0.163 0.000 0.963 51 E CB -0.004 29.650 29.700 -0.077 0.000 1.042 51 E HN 1.021 9.381 8.360 -0.000 0.000 0.468 52 G N 3.474 111.960 108.800 -0.523 0.000 2.952 52 G HA2 -0.427 3.533 3.960 0.000 0.000 0.346 52 G HA3 -0.427 3.533 3.960 0.000 0.000 0.346 52 G C 0.849 175.149 174.900 -0.999 0.000 1.191 52 G CA 0.436 45.191 45.100 -0.575 0.000 0.961 52 G HN 0.721 9.011 8.290 -0.000 0.000 0.588 53 G N -0.450 108.036 108.800 -0.522 0.000 2.453 53 G HA2 0.469 4.429 3.960 0.000 0.000 0.184 53 G HA3 0.469 4.429 3.960 0.000 0.000 0.184 53 G C 0.811 175.689 174.900 -0.038 0.000 1.342 53 G CA 1.181 46.131 45.100 -0.249 0.000 0.771 53 G HN 1.103 9.393 8.290 -0.000 0.000 0.956 54 Q N -0.174 119.572 119.800 -0.090 0.000 3.055 54 Q HA 0.368 4.708 4.340 0.000 0.000 0.190 54 Q C 0.297 176.283 176.000 -0.023 0.000 1.173 54 Q CA -0.155 55.623 55.803 -0.043 0.000 1.266 54 Q CB 0.284 28.986 28.738 -0.060 0.000 1.338 54 Q HN 0.124 8.394 8.270 -0.000 0.000 0.707 55 M N 1.687 121.262 119.600 -0.042 0.000 2.194 55 M HA 0.275 4.755 4.480 0.000 0.000 0.347 55 M C -2.345 173.885 176.300 -0.116 0.000 1.439 55 M CA -1.934 53.323 55.300 -0.071 0.000 1.131 55 M CB 0.944 33.502 32.600 -0.070 0.000 1.733 55 M HN 0.365 8.655 8.290 -0.000 0.000 0.467 56 P HA -0.085 4.335 4.420 -0.000 0.000 0.270 56 P C 0.486 177.633 177.300 -0.256 0.000 1.227 56 P CA -0.270 62.682 63.100 -0.246 0.000 0.788 56 P CB 0.470 31.853 31.700 -0.528 0.000 0.926 57 L N 2.713 123.871 121.223 -0.108 0.000 2.046 57 L HA -0.151 4.189 4.340 0.000 0.000 0.208 57 L C 1.699 178.552 176.870 -0.028 0.000 1.077 57 L CA 1.728 56.550 54.840 -0.030 0.000 0.747 57 L CB -1.759 40.332 42.059 0.053 0.000 0.896 57 L HN 0.453 8.683 8.230 -0.000 0.000 0.432 58 Y N -2.020 118.289 120.300 0.015 0.000 2.497 58 Y HA 0.183 4.733 4.550 0.000 0.000 0.345 58 Y C 1.602 177.500 175.900 -0.003 0.000 1.204 58 Y CA -0.122 57.978 58.100 0.001 0.000 1.265 58 Y CB -0.619 37.842 38.460 0.001 0.000 1.121 58 Y HN 0.045 8.325 8.280 -0.000 0.000 0.493 59 R N 0.842 121.178 120.500 -0.274 0.000 3.007 59 R HA 0.155 4.495 4.340 0.000 0.000 0.162 59 R C 1.774 178.010 176.300 -0.106 0.000 1.083 59 R CA 0.553 56.515 56.100 -0.230 0.000 1.093 59 R CB -0.458 29.635 30.300 -0.345 0.000 1.305 59 R HN 0.387 8.657 8.270 -0.000 0.000 0.511 60 R N 1.942 122.384 120.500 -0.097 0.000 2.400 60 R HA 0.067 4.407 4.340 0.000 0.000 0.207 60 R C -0.581 175.707 176.300 -0.021 0.000 1.192 60 R CA 0.541 56.612 56.100 -0.049 0.000 1.181 60 R CB -0.573 29.701 30.300 -0.044 0.000 0.947 60 R HN -0.061 8.209 8.270 -0.000 0.000 0.479 61 L N 1.573 122.786 121.223 -0.017 0.000 2.376 61 L HA 0.449 4.789 4.340 0.000 0.000 0.275 61 L C -2.178 174.691 176.870 -0.002 0.000 0.987 61 L CA -2.031 52.815 54.840 0.009 0.000 0.828 61 L CB 1.897 43.972 42.059 0.027 0.000 1.249 61 L HN -0.043 8.187 8.230 -0.000 0.000 0.409 62 P HA 0.176 4.596 4.420 -0.000 0.000 0.269 62 P C -1.156 176.104 177.300 -0.066 0.000 1.217 62 P CA -0.334 62.771 63.100 0.007 0.000 0.783 62 P CB 0.326 32.060 31.700 0.057 0.000 0.898 63 K N 1.479 121.817 120.400 -0.103 0.000 2.274 63 K HA 0.463 4.783 4.320 0.000 0.000 0.262 63 K C -0.950 175.549 176.600 -0.169 0.000 0.961 63 K CA -0.656 55.464 56.287 -0.279 0.000 0.833 63 K CB 0.784 33.174 32.500 -0.183 0.000 1.102 63 K HN 0.278 8.528 8.250 -0.000 0.000 0.436 64 F N 1.038 121.019 119.950 0.051 0.000 2.359 64 F HA 0.423 4.950 4.527 0.000 0.000 0.355 64 F C 0.671 176.521 175.800 0.083 0.000 1.132 64 F CA -1.129 56.908 58.000 0.062 0.000 1.246 64 F CB 0.117 39.152 39.000 0.057 0.000 1.569 64 F HN 0.691 8.991 8.300 -0.000 0.000 0.561 65 G N 1.269 110.165 108.800 0.161 0.000 2.466 65 G HA2 0.307 4.267 3.960 0.000 0.000 0.279 65 G HA3 0.307 4.267 3.960 0.000 0.000 0.279 65 G C -0.761 174.326 174.900 0.312 0.000 1.410 65 G CA -0.192 45.008 45.100 0.168 0.000 1.065 65 G HN 0.843 9.133 8.290 -0.000 0.000 0.547 66 F N -1.120 118.867 119.950 0.062 0.000 2.152 66 F HA -0.057 4.470 4.527 0.000 0.000 0.519 66 F C -0.060 175.776 175.800 0.061 0.000 1.288 66 F CA 0.123 58.157 58.000 0.057 0.000 1.663 66 F CB -1.135 37.901 39.000 0.060 0.000 2.676 66 F HN 1.162 9.462 8.300 -0.000 0.000 0.722 67 T N 2.874 117.092 114.554 -0.561 0.000 2.881 67 T HA 0.559 4.909 4.350 0.000 0.000 0.290 67 T C 0.881 175.189 174.700 -0.653 0.000 1.000 67 T CA -0.129 61.675 62.100 -0.495 0.000 0.978 67 T CB 1.527 70.279 68.868 -0.192 0.000 0.997 67 T HN 1.720 9.960 8.240 -0.000 0.000 0.443 68 S N 2.746 118.144 115.700 -0.504 0.000 2.425 68 S HA -0.379 4.091 4.470 0.000 0.000 0.256 68 S C 1.680 176.162 174.600 -0.196 0.000 1.101 68 S CA 1.579 59.587 58.200 -0.320 0.000 1.188 68 S CB -0.940 62.172 63.200 -0.147 0.000 1.085 68 S HN 1.021 9.331 8.310 -0.000 0.000 0.439 69 R N 0.870 121.287 120.500 -0.137 0.000 3.953 69 R HA -0.187 4.153 4.340 0.000 0.000 0.340 69 R C 0.822 177.105 176.300 -0.028 0.000 1.195 69 R CA 1.756 57.815 56.100 -0.068 0.000 0.929 69 R CB -1.626 28.646 30.300 -0.046 0.000 1.402 69 R HN 0.859 9.129 8.270 -0.000 0.000 0.540 70 K N -2.819 117.567 120.400 -0.023 0.000 2.937 70 K HA 0.248 4.568 4.320 0.000 0.000 0.194 70 K C 1.396 178.012 176.600 0.026 0.000 1.589 70 K CA 0.491 56.792 56.287 0.024 0.000 1.303 70 K CB -0.353 32.200 32.500 0.087 0.000 1.864 70 K HN 0.028 8.278 8.250 -0.000 0.000 0.608 71 A N 1.441 124.271 122.820 0.016 0.000 2.131 71 A HA -0.056 4.264 4.320 0.000 0.000 0.220 71 A C 2.101 179.683 177.584 -0.003 0.000 1.158 71 A CA 1.859 53.909 52.037 0.022 0.000 0.665 71 A CB -0.643 18.356 19.000 -0.001 0.000 0.795 71 A HN 0.456 8.606 8.150 -0.000 0.000 0.460 72 A N 0.441 123.246 122.820 -0.025 0.000 2.015 72 A HA -0.011 4.309 4.320 0.000 0.000 0.219 72 A C 1.925 179.481 177.584 -0.048 0.000 1.163 72 A CA 1.314 53.329 52.037 -0.036 0.000 0.646 72 A CB -0.610 18.364 19.000 -0.042 0.000 0.806 72 A HN 1.081 9.231 8.150 -0.000 0.000 0.448 73 I N -3.957 116.571 120.570 -0.069 0.000 3.875 73 I HA 0.203 4.373 4.170 0.000 0.000 0.329 73 I C -0.167 175.874 176.117 -0.127 0.000 1.295 73 I CA 0.068 61.290 61.300 -0.130 0.000 1.129 73 I CB 0.050 37.916 38.000 -0.223 0.000 1.008 73 I HN -0.076 8.134 8.210 -0.000 0.000 0.413 74 T N 2.406 116.942 114.554 -0.030 0.000 2.795 74 T HA 0.730 5.080 4.350 0.000 0.000 0.282 74 T C 0.199 174.912 174.700 0.021 0.000 0.980 74 T CA -0.276 61.848 62.100 0.040 0.000 1.012 74 T CB 1.635 70.568 68.868 0.108 0.000 0.936 74 T HN 0.438 8.678 8.240 -0.000 0.000 0.457 75 A N 2.667 125.504 122.820 0.029 0.000 2.326 75 A HA 0.789 5.109 4.320 0.000 0.000 0.303 75 A C -0.225 177.375 177.584 0.026 0.000 1.164 75 A CA -0.676 51.371 52.037 0.017 0.000 0.929 75 A CB 0.859 19.864 19.000 0.009 0.000 1.363 75 A HN 0.770 8.920 8.150 -0.000 0.000 0.498 76 E N 0.443 120.653 120.200 0.017 0.000 2.502 76 E HA 0.430 4.780 4.350 0.000 0.000 0.261 76 E C -1.357 175.251 176.600 0.013 0.000 0.974 76 E CA -0.241 56.169 56.400 0.017 0.000 0.795 76 E CB 0.578 30.285 29.700 0.012 0.000 1.385 76 E HN 0.568 8.928 8.360 -0.000 0.000 0.400 77 I N 3.032 123.611 120.570 0.015 0.000 2.779 77 I HA 0.212 4.382 4.170 0.000 0.000 0.285 77 I C 0.468 176.590 176.117 0.009 0.000 1.134 77 I CA 0.105 61.412 61.300 0.012 0.000 1.398 77 I CB 0.667 38.675 38.000 0.014 0.000 1.404 77 I HN 0.391 8.601 8.210 -0.000 0.000 0.587 78 R N 4.939 125.443 120.500 0.007 0.000 2.686 78 R HA 0.385 4.725 4.340 0.000 0.000 0.286 78 R C 0.545 176.848 176.300 0.005 0.000 0.969 78 R CA -0.886 55.218 56.100 0.006 0.000 0.898 78 R CB 1.643 31.946 30.300 0.005 0.000 1.183 78 R HN 0.567 8.837 8.270 -0.000 0.000 0.456 79 L N 1.013 122.239 121.223 0.005 0.000 2.189 79 L HA -0.263 4.077 4.340 0.000 0.000 0.214 79 L C 2.091 178.963 176.870 0.004 0.000 1.097 79 L CA 1.814 56.657 54.840 0.004 0.000 0.764 79 L CB -0.499 41.562 42.059 0.004 0.000 0.900 79 L HN 0.778 9.008 8.230 -0.000 0.000 0.436 80 S N -1.148 114.554 115.700 0.003 0.000 2.383 80 S HA -0.133 4.337 4.470 0.000 0.000 0.229 80 S C 0.884 175.486 174.600 0.003 0.000 1.030 80 S CA 0.875 59.076 58.200 0.003 0.000 1.002 80 S CB -0.518 62.683 63.200 0.002 0.000 0.829 80 S HN 0.418 8.728 8.310 -0.000 0.000 0.467 81 D N 1.612 122.014 120.400 0.003 0.000 2.206 81 D HA 0.380 5.020 4.640 0.000 0.000 0.272 81 D C 1.659 177.961 176.300 0.004 0.000 1.196 81 D CA 0.137 54.139 54.000 0.003 0.000 1.012 81 D CB -0.244 40.558 40.800 0.004 0.000 1.139 81 D HN 0.262 8.632 8.370 -0.000 0.000 0.522 82 L N -1.210 120.016 121.223 0.004 0.000 3.159 82 L HA -0.372 3.968 4.340 0.000 0.000 0.370 82 L C 1.845 178.717 176.870 0.003 0.000 1.458 82 L CA 1.774 56.616 54.840 0.004 0.000 3.093 82 L CB -1.548 40.514 42.059 0.005 0.000 1.152 82 L HN 0.463 8.693 8.230 -0.000 0.000 0.779 83 A N 0.142 122.963 122.820 0.003 0.000 2.216 83 A HA -0.102 4.218 4.320 0.000 0.000 0.214 83 A C 1.581 179.167 177.584 0.002 0.000 1.160 83 A CA 1.830 53.868 52.037 0.002 0.000 0.725 83 A CB -0.422 18.579 19.000 0.002 0.000 0.784 83 A HN 0.689 8.839 8.150 -0.000 0.000 0.472 84 K N -1.098 119.303 120.400 0.002 0.000 2.506 84 K HA 0.361 4.681 4.320 0.000 0.000 0.204 84 K C 0.278 176.879 176.600 0.002 0.000 1.045 84 K CA 0.026 56.314 56.287 0.002 0.000 1.074 84 K CB 0.224 32.725 32.500 0.001 0.000 0.842 84 K HN 0.010 8.260 8.250 -0.000 0.000 0.514 85 V N 2.316 122.232 119.914 0.002 0.000 3.544 85 V HA -0.037 4.083 4.120 0.000 0.000 0.304 85 V C -0.302 175.794 176.094 0.002 0.000 1.256 85 V CA 0.531 62.833 62.300 0.003 0.000 1.232 85 V CB -1.594 30.232 31.823 0.004 0.000 1.065 85 V HN 0.676 8.866 8.190 -0.000 0.000 0.423 86 E N 0.270 120.471 120.200 0.002 0.000 2.937 86 E HA -0.026 4.324 4.350 0.000 0.000 0.152 86 E C 0.428 177.029 176.600 0.002 0.000 1.769 86 E CA 1.302 57.703 56.400 0.002 0.000 0.688 86 E CB -1.267 28.434 29.700 0.001 0.000 1.091 86 E HN 1.281 9.641 8.360 -0.000 0.000 0.362 87 G N 0.946 109.747 108.800 0.002 0.000 2.527 87 G HA2 -0.035 3.925 3.960 0.000 0.000 0.262 87 G HA3 -0.035 3.925 3.960 0.000 0.000 0.262 87 G C 0.759 175.660 174.900 0.003 0.000 1.153 87 G CA 0.395 45.496 45.100 0.002 0.000 0.954 87 G HN 1.424 9.714 8.290 -0.000 0.000 0.552 88 G N -1.897 106.904 108.800 0.003 0.000 3.008 88 G HA2 0.654 4.614 3.960 0.000 0.000 0.181 88 G HA3 0.654 4.614 3.960 0.000 0.000 0.181 88 G C 0.837 175.740 174.900 0.004 0.000 1.309 88 G CA 0.867 45.969 45.100 0.003 0.000 1.009 88 G HN 2.343 10.633 8.290 -0.000 0.000 0.584 89 V N -0.841 119.076 119.914 0.005 0.000 5.008 89 V HA -0.181 3.939 4.120 0.000 0.000 0.396 89 V C -0.053 176.045 176.094 0.007 0.000 0.688 89 V CA 0.193 62.496 62.300 0.006 0.000 1.527 89 V CB -0.743 31.084 31.823 0.006 0.000 1.817 89 V HN 0.765 8.955 8.190 -0.000 0.000 0.473 90 V N 7.914 127.833 119.914 0.008 0.000 2.153 90 V HA 0.210 4.330 4.120 0.000 0.000 0.250 90 V C 0.956 177.057 176.094 0.012 0.000 1.334 90 V CA 0.191 62.497 62.300 0.009 0.000 1.249 90 V CB 0.281 32.110 31.823 0.010 0.000 1.371 90 V HN 0.915 9.105 8.190 -0.000 0.000 0.498 91 D N 1.915 122.322 120.400 0.011 0.000 2.390 91 D HA 0.029 4.669 4.640 0.000 0.000 0.236 91 D C 1.518 177.829 176.300 0.019 0.000 1.189 91 D CA -0.045 53.963 54.000 0.014 0.000 0.887 91 D CB 1.292 42.098 40.800 0.011 0.000 1.198 91 D HN 0.380 8.750 8.370 -0.000 0.000 0.444 92 L N 1.252 122.490 121.223 0.025 0.000 2.051 92 L HA -0.237 4.103 4.340 0.000 0.000 0.214 92 L C 1.682 178.566 176.870 0.024 0.000 1.076 92 L CA 1.245 56.106 54.840 0.035 0.000 0.758 92 L CB -0.889 41.197 42.059 0.046 0.000 0.890 92 L HN 0.369 8.599 8.230 -0.000 0.000 0.433 93 N N -1.089 117.620 118.700 0.015 0.000 1.746 93 N HA 0.063 4.803 4.740 0.000 0.000 0.227 93 N C 1.024 176.537 175.510 0.005 0.000 1.154 93 N CA 0.594 53.647 53.050 0.005 0.000 1.033 93 N CB -0.440 38.048 38.487 0.001 0.000 1.387 93 N HN 0.126 8.506 8.380 -0.000 0.000 0.443 94 T N 1.273 115.829 114.554 0.003 0.000 12.792 94 T HA -0.244 4.106 4.350 0.000 0.000 0.419 94 T C 1.622 176.323 174.700 0.001 0.000 1.441 94 T CA 2.669 64.770 62.100 0.003 0.000 2.374 94 T CB -1.570 67.301 68.868 0.005 0.000 2.832 94 T HN 0.387 8.627 8.240 -0.000 0.000 0.733 95 L N 1.769 122.994 121.223 0.003 0.000 2.137 95 L HA -0.159 4.181 4.340 0.000 0.000 0.213 95 L C 2.430 179.299 176.870 -0.002 0.000 1.085 95 L CA 2.191 57.032 54.840 0.001 0.000 0.760 95 L CB -0.623 41.438 42.059 0.004 0.000 0.893 95 L HN 0.406 8.636 8.230 -0.000 0.000 0.434 96 K N 0.248 120.646 120.400 -0.004 0.000 2.002 96 K HA -0.078 4.242 4.320 0.000 0.000 0.209 96 K C 2.093 178.688 176.600 -0.007 0.000 1.048 96 K CA 1.488 57.770 56.287 -0.008 0.000 0.930 96 K CB -0.423 32.069 32.500 -0.012 0.000 0.714 96 K HN 0.336 8.586 8.250 -0.000 0.000 0.438 97 A N 0.679 123.496 122.820 -0.005 0.000 2.235 97 A HA 0.154 4.474 4.320 0.000 0.000 0.208 97 A C 1.729 179.311 177.584 -0.003 0.000 1.172 97 A CA 0.982 53.017 52.037 -0.004 0.000 0.786 97 A CB -0.206 18.791 19.000 -0.003 0.000 0.804 97 A HN 0.306 8.456 8.150 -0.000 0.000 0.479 98 A N -0.661 122.158 122.820 -0.003 0.000 2.465 98 A HA 0.418 4.738 4.320 0.000 0.000 0.255 98 A C 0.332 177.914 177.584 -0.002 0.000 1.274 98 A CA -0.209 51.827 52.037 -0.002 0.000 0.920 98 A CB -0.413 18.587 19.000 -0.000 0.000 1.033 98 A HN 0.424 8.574 8.150 -0.000 0.000 0.516 99 N N -0.736 117.962 118.700 -0.004 0.000 2.501 99 N HA -0.179 4.561 4.740 0.000 0.000 0.291 99 N C -0.224 175.284 175.510 -0.004 0.000 1.304 99 N CA 1.122 54.169 53.050 -0.005 0.000 0.686 99 N CB -0.908 37.576 38.487 -0.004 0.000 0.924 99 N HN 0.722 9.102 8.380 -0.000 0.000 0.533 100 I N -0.655 119.913 120.570 -0.004 0.000 3.331 100 I HA 0.037 4.207 4.170 0.000 0.000 0.380 100 I C -0.575 175.540 176.117 -0.003 0.000 0.924 100 I CA -0.052 61.246 61.300 -0.003 0.000 0.991 100 I CB -0.074 37.926 38.000 -0.001 0.000 3.277 100 I HN 0.261 8.471 8.210 -0.000 0.000 0.916 101 I N 0.794 121.360 120.570 -0.006 0.000 3.694 101 I HA 0.585 4.755 4.170 0.000 0.000 0.259 101 I C 0.800 176.908 176.117 -0.016 0.000 1.070 101 I CA 0.988 62.283 61.300 -0.009 0.000 1.833 101 I CB 0.397 38.393 38.000 -0.008 0.000 1.648 101 I HN 0.142 8.352 8.210 -0.000 0.000 0.431 102 G N 1.135 109.923 108.800 -0.020 0.000 2.380 102 G HA2 0.112 4.072 3.960 0.000 0.000 0.250 102 G HA3 0.112 4.072 3.960 0.000 0.000 0.250 102 G C -0.060 174.821 174.900 -0.033 0.000 1.578 102 G CA -0.617 44.468 45.100 -0.026 0.000 0.974 102 G HN 0.043 8.333 8.290 -0.000 0.000 0.680 103 I N 0.978 121.531 120.570 -0.029 0.000 2.290 103 I HA -0.267 3.903 4.170 0.000 0.000 0.253 103 I C 2.711 178.802 176.117 -0.045 0.000 1.112 103 I CA 1.766 63.047 61.300 -0.032 0.000 1.377 103 I CB 0.045 38.030 38.000 -0.026 0.000 1.060 103 I HN 0.582 8.792 8.210 -0.000 0.000 0.428 104 Q N -0.209 119.561 119.800 -0.051 0.000 2.331 104 Q HA 0.101 4.441 4.340 0.000 0.000 0.203 104 Q C 0.980 176.919 176.000 -0.102 0.000 0.944 104 Q CA 0.305 56.067 55.803 -0.069 0.000 0.892 104 Q CB 0.092 28.794 28.738 -0.061 0.000 0.983 104 Q HN 0.372 8.642 8.270 -0.000 0.000 0.482 105 I N 1.333 121.848 120.570 -0.092 0.000 3.045 105 I HA -0.140 4.030 4.170 0.000 0.000 0.288 105 I C 1.293 177.305 176.117 -0.175 0.000 1.238 105 I CA 1.053 62.281 61.300 -0.120 0.000 1.396 105 I CB 0.132 38.091 38.000 -0.069 0.000 1.355 105 I HN 0.224 8.434 8.210 -0.000 0.000 0.601 106 E N 1.675 121.704 120.200 -0.286 0.000 2.783 106 E HA 0.166 4.516 4.350 0.000 0.000 0.205 106 E C -0.852 175.626 176.600 -0.203 0.000 0.955 106 E CA 0.099 56.263 56.400 -0.393 0.000 1.594 106 E CB 0.591 29.797 29.700 -0.824 0.000 1.686 106 E HN 0.364 8.724 8.360 -0.000 0.000 0.902 107 F N 0.940 120.889 119.950 -0.002 0.000 2.492 107 F HA 0.783 5.310 4.527 0.000 0.000 0.327 107 F C 0.100 175.899 175.800 -0.002 0.000 1.079 107 F CA -1.490 56.509 58.000 -0.001 0.000 0.967 107 F CB 1.824 40.825 39.000 0.000 0.000 1.169 107 F HN -0.086 8.214 8.300 -0.000 0.000 0.472 108 A N 2.053 124.990 122.820 0.193 0.000 2.608 108 A HA 0.739 5.059 4.320 0.000 0.000 0.292 108 A C -1.386 176.240 177.584 0.070 0.000 1.066 108 A CA -1.016 51.081 52.037 0.101 0.000 0.676 108 A CB 1.938 20.976 19.000 0.064 0.000 1.277 108 A HN 0.556 8.706 8.150 -0.000 0.000 0.413 109 K N 0.462 120.890 120.400 0.047 0.000 2.281 109 K HA 0.541 4.861 4.320 0.000 0.000 0.242 109 K C 0.700 177.314 176.600 0.023 0.000 0.971 109 K CA -0.713 55.592 56.287 0.031 0.000 0.834 109 K CB 2.018 34.533 32.500 0.024 0.000 1.181 109 K HN 0.359 8.609 8.250 -0.000 0.000 0.435 110 V N 1.141 121.065 119.914 0.017 0.000 2.283 110 V HA -0.132 3.988 4.120 0.000 0.000 0.243 110 V C 0.680 176.780 176.094 0.011 0.000 1.039 110 V CA 0.804 63.112 62.300 0.013 0.000 1.016 110 V CB -0.503 31.326 31.823 0.010 0.000 0.650 110 V HN 0.691 8.881 8.190 -0.000 0.000 0.449 111 I N -1.102 119.474 120.570 0.010 0.000 9.095 111 I HA -0.209 3.961 4.170 0.000 0.000 0.126 111 I C -0.451 175.669 176.117 0.006 0.000 1.859 111 I CA 0.231 61.536 61.300 0.008 0.000 2.052 111 I CB -1.004 37.001 38.000 0.009 0.000 3.938 111 I HN 0.335 8.545 8.210 -0.000 0.000 0.174 112 L N 4.609 125.835 121.223 0.005 0.000 2.290 112 L HA 0.673 5.013 4.340 0.000 0.000 0.284 112 L C 0.934 177.807 176.870 0.004 0.000 1.078 112 L CA 0.408 55.250 54.840 0.004 0.000 0.815 112 L CB 1.397 43.457 42.059 0.003 0.000 1.162 112 L HN 0.803 9.033 8.230 -0.000 0.000 0.435 113 A N 3.221 126.043 122.820 0.004 0.000 2.026 113 A HA 0.578 4.898 4.320 0.000 0.000 0.201 113 A C 1.303 178.889 177.584 0.003 0.000 1.318 113 A CA 0.543 52.582 52.037 0.003 0.000 0.857 113 A CB 0.227 19.229 19.000 0.003 0.000 0.939 113 A HN 1.361 9.511 8.150 -0.000 0.000 0.476 114 G N -0.642 108.159 108.800 0.003 0.000 2.240 114 G HA2 0.112 4.072 3.960 0.000 0.000 0.181 114 G HA3 0.112 4.072 3.960 0.000 0.000 0.181 114 G C -0.561 174.340 174.900 0.002 0.000 1.028 114 G CA 0.105 45.207 45.100 0.002 0.000 0.760 114 G HN 0.484 8.774 8.290 -0.000 0.000 0.508 115 E N -1.311 118.891 120.200 0.002 0.000 2.429 115 E HA 0.866 5.216 4.350 0.000 0.000 0.276 115 E C 0.267 176.868 176.600 0.002 0.000 0.953 115 E CA -0.221 56.180 56.400 0.002 0.000 0.787 115 E CB 2.835 32.536 29.700 0.002 0.000 1.307 115 E HN 0.875 9.235 8.360 -0.000 0.000 0.458 116 V N -0.458 119.457 119.914 0.002 0.000 6.328 116 V HA -0.008 4.112 4.120 0.000 0.000 0.084 116 V C 0.349 176.444 176.094 0.002 0.000 1.002 116 V CA 1.306 63.607 62.300 0.002 0.000 0.700 116 V CB 0.106 31.931 31.823 0.002 0.000 1.005 116 V HN 0.807 8.997 8.190 -0.000 0.000 0.719 117 T N 1.027 115.582 114.554 0.002 0.000 13.467 117 T HA -0.335 4.015 4.350 0.000 0.000 0.419 117 T C 0.850 175.551 174.700 0.002 0.000 1.441 117 T CA 2.861 64.962 62.100 0.002 0.000 2.354 117 T CB -2.025 66.844 68.868 0.002 0.000 2.797 117 T HN 1.754 9.994 8.240 -0.000 0.000 0.557 118 T N 5.529 120.085 114.554 0.002 0.000 2.834 118 T HA 0.433 4.783 4.350 0.000 0.000 0.298 118 T C -2.844 171.857 174.700 0.002 0.000 0.966 118 T CA -1.441 60.660 62.100 0.002 0.000 1.141 118 T CB 0.713 69.582 68.868 0.002 0.000 0.905 118 T HN 0.149 8.389 8.240 -0.000 0.000 0.535 119 P HA 0.262 4.682 4.420 -0.000 0.000 0.267 119 P C -1.032 176.270 177.300 0.003 0.000 1.209 119 P CA -0.205 62.896 63.100 0.002 0.000 0.763 119 P CB 0.576 32.277 31.700 0.002 0.000 0.816 120 V N 2.431 122.347 119.914 0.003 0.000 3.040 120 V HA 0.625 4.745 4.120 0.000 0.000 0.312 120 V C 0.130 176.226 176.094 0.004 0.000 1.115 120 V CA -0.715 61.587 62.300 0.004 0.000 0.998 120 V CB 2.409 34.235 31.823 0.004 0.000 1.042 120 V HN 0.549 8.739 8.190 -0.000 0.000 0.433 121 T N -0.628 113.929 114.554 0.004 0.000 3.155 121 T HA 0.505 4.855 4.350 0.000 0.000 0.384 121 T C -0.392 174.312 174.700 0.006 0.000 1.351 121 T CA -0.563 61.540 62.100 0.005 0.000 1.198 121 T CB 0.376 69.246 68.868 0.004 0.000 1.106 121 T HN 0.874 9.114 8.240 -0.000 0.000 0.564 122 V N 1.240 121.158 119.914 0.007 0.000 2.694 122 V HA 0.450 4.570 4.120 0.000 0.000 0.306 122 V C 0.550 176.650 176.094 0.010 0.000 1.054 122 V CA -0.524 61.782 62.300 0.009 0.000 1.161 122 V CB 0.032 31.861 31.823 0.010 0.000 0.916 122 V HN 0.828 9.018 8.190 -0.000 0.000 0.490 123 R N 3.128 123.636 120.500 0.013 0.000 2.621 123 R HA 0.543 4.883 4.340 0.000 0.000 0.292 123 R C 0.677 176.988 176.300 0.019 0.000 0.969 123 R CA 0.028 56.136 56.100 0.014 0.000 0.887 123 R CB 1.472 31.779 30.300 0.012 0.000 1.180 123 R HN 1.620 9.890 8.270 -0.000 0.000 0.450 124 G N 3.210 112.022 108.800 0.020 0.000 2.386 124 G HA2 -0.259 3.701 3.960 0.000 0.000 0.295 124 G HA3 -0.259 3.701 3.960 0.000 0.000 0.295 124 G C -0.412 174.511 174.900 0.038 0.000 0.979 124 G CA 0.897 46.014 45.100 0.029 0.000 1.193 124 G HN 0.446 8.736 8.290 -0.000 0.000 0.508 125 L N -2.200 119.041 121.223 0.030 0.000 2.828 125 L HA 0.761 5.101 4.340 0.000 0.000 0.264 125 L C 0.404 177.286 176.870 0.020 0.000 1.106 125 L CA -1.439 53.422 54.840 0.035 0.000 0.955 125 L CB 1.535 43.614 42.059 0.033 0.000 1.558 125 L HN 0.243 8.473 8.230 -0.000 0.000 0.386 126 R N -0.727 119.785 120.500 0.021 0.000 2.939 126 R HA 0.894 5.234 4.340 0.000 0.000 0.254 126 R C -1.676 174.631 176.300 0.011 0.000 1.123 126 R CA -0.667 55.439 56.100 0.009 0.000 1.020 126 R CB 2.383 32.685 30.300 0.003 0.000 1.206 126 R HN 0.313 8.583 8.270 -0.000 0.000 0.491 127 V N -0.158 119.759 119.914 0.006 0.000 3.167 127 V HA 0.380 4.500 4.120 0.000 0.000 0.293 127 V C -0.995 175.101 176.094 0.003 0.000 1.379 127 V CA -0.534 61.769 62.300 0.006 0.000 1.019 127 V CB 2.362 34.189 31.823 0.005 0.000 1.115 127 V HN 0.975 9.165 8.190 -0.000 0.000 0.442 128 T N 1.688 116.244 114.554 0.004 0.000 2.788 128 T HA 0.299 4.649 4.350 0.000 0.000 0.287 128 T C 0.859 175.559 174.700 0.001 0.000 1.007 128 T CA 0.179 62.281 62.100 0.002 0.000 1.005 128 T CB 0.764 69.634 68.868 0.003 0.000 1.012 128 T HN 1.085 9.325 8.240 -0.000 0.000 0.530 129 K N -0.340 120.060 120.400 0.000 0.000 2.487 129 K HA 0.213 4.533 4.320 0.000 0.000 0.192 129 K C 1.660 178.260 176.600 0.000 0.000 1.027 129 K CA 0.468 56.755 56.287 -0.000 0.000 1.054 129 K CB -0.242 32.257 32.500 -0.001 0.000 0.824 129 K HN 0.676 8.926 8.250 -0.000 0.000 0.510 130 G N 0.171 108.971 108.800 0.001 0.000 2.673 130 G HA2 0.089 4.049 3.960 0.000 0.000 0.208 130 G HA3 0.089 4.049 3.960 0.000 0.000 0.208 130 G C 1.371 176.272 174.900 0.002 0.000 1.128 130 G CA 0.204 45.304 45.100 0.001 0.000 0.805 130 G HN 0.343 8.633 8.290 -0.000 0.000 0.526 131 A N 0.321 123.142 122.820 0.002 0.000 2.195 131 A HA 0.317 4.637 4.320 0.000 0.000 0.210 131 A C 2.066 179.652 177.584 0.003 0.000 1.165 131 A CA 0.887 52.925 52.037 0.003 0.000 0.806 131 A CB -0.167 18.835 19.000 0.004 0.000 0.847 131 A HN 0.282 8.432 8.150 -0.000 0.000 0.482 132 R N 0.022 120.523 120.500 0.002 0.000 2.057 132 R HA -0.014 4.326 4.340 0.000 0.000 0.229 132 R C 2.071 178.372 176.300 0.001 0.000 1.136 132 R CA 1.434 57.535 56.100 0.002 0.000 0.952 132 R CB -0.309 29.991 30.300 0.001 0.000 0.848 132 R HN 0.346 8.616 8.270 -0.000 0.000 0.430 133 A N 0.476 123.297 122.820 0.001 0.000 2.067 133 A HA 0.110 4.430 4.320 0.000 0.000 0.217 133 A C 2.199 179.784 177.584 0.001 0.000 1.156 133 A CA 1.097 53.135 52.037 0.001 0.000 0.683 133 A CB -0.354 18.646 19.000 0.001 0.000 0.808 133 A HN 0.546 8.696 8.150 -0.000 0.000 0.455 134 A N 0.263 123.084 122.820 0.002 0.000 1.855 134 A HA -0.089 4.231 4.320 0.000 0.000 0.215 134 A C 2.158 179.743 177.584 0.002 0.000 1.191 134 A CA 1.481 53.519 52.037 0.002 0.000 0.613 134 A CB -0.594 18.407 19.000 0.002 0.000 0.829 134 A HN 0.607 8.757 8.150 -0.000 0.000 0.442 135 I N -0.540 120.031 120.570 0.002 0.000 2.202 135 I HA -0.224 3.946 4.170 0.000 0.000 0.242 135 I C 2.294 178.412 176.117 0.002 0.000 1.091 135 I CA 1.827 63.129 61.300 0.003 0.000 1.368 135 I CB -0.294 37.708 38.000 0.003 0.000 1.058 135 I HN 0.443 8.653 8.210 -0.000 0.000 0.410 136 E N 0.921 121.122 120.200 0.002 0.000 2.160 136 E HA -0.251 4.099 4.350 0.000 0.000 0.195 136 E C 2.210 178.811 176.600 0.001 0.000 0.991 136 E CA 1.120 57.521 56.400 0.002 0.000 0.810 136 E CB -0.228 29.472 29.700 0.001 0.000 0.742 136 E HN 0.674 9.034 8.360 -0.000 0.000 0.466 137 A N 1.436 124.257 122.820 0.001 0.000 1.948 137 A HA -0.132 4.188 4.320 0.000 0.000 0.220 137 A C 1.861 179.446 177.584 0.001 0.000 1.177 137 A CA 1.681 53.719 52.037 0.001 0.000 0.636 137 A CB -0.228 18.773 19.000 0.001 0.000 0.815 137 A HN 0.221 8.371 8.150 -0.000 0.000 0.449 138 A N -0.956 121.865 122.820 0.002 0.000 3.232 138 A HA 0.509 4.829 4.320 0.000 0.000 0.312 138 A C 1.102 178.687 177.584 0.002 0.000 1.185 138 A CA 0.349 52.387 52.037 0.002 0.000 1.011 138 A CB -1.280 17.721 19.000 0.002 0.000 1.096 138 A HN 1.917 10.067 8.150 -0.000 0.000 0.543 139 G N 0.505 109.306 108.800 0.002 0.000 2.386 139 G HA2 0.017 3.977 3.960 0.000 0.000 0.295 139 G HA3 0.017 3.977 3.960 0.000 0.000 0.295 139 G C 0.557 175.458 174.900 0.002 0.000 0.979 139 G CA 0.391 45.492 45.100 0.002 0.000 1.193 139 G HN 1.434 9.724 8.290 -0.000 0.000 0.508 140 G N -0.576 108.225 108.800 0.002 0.000 2.451 140 G HA2 0.638 4.598 3.960 0.000 0.000 0.303 140 G HA3 0.638 4.598 3.960 0.000 0.000 0.303 140 G C -0.283 174.619 174.900 0.002 0.000 1.166 140 G CA -0.338 44.763 45.100 0.002 0.000 0.884 140 G HN 0.470 8.760 8.290 -0.000 0.000 0.514 141 K N 0.901 121.303 120.400 0.003 0.000 2.468 141 K HA 0.449 4.769 4.320 0.000 0.000 0.252 141 K C -1.590 175.012 176.600 0.004 0.000 0.932 141 K CA -0.718 55.571 56.287 0.003 0.000 0.794 141 K CB 2.010 34.512 32.500 0.003 0.000 1.241 141 K HN 0.258 8.508 8.250 -0.000 0.000 0.428 142 I N 4.836 125.408 120.570 0.003 0.000 2.377 142 I HA 0.136 4.306 4.170 0.000 0.000 0.293 142 I C 1.529 177.648 176.117 0.004 0.000 0.987 142 I CA -0.386 60.916 61.300 0.003 0.000 1.185 142 I CB 1.728 39.730 38.000 0.002 0.000 1.341 142 I HN 0.686 8.896 8.210 -0.000 0.000 0.455 143 E N 4.502 124.705 120.200 0.005 0.000 2.004 143 E HA -0.024 4.326 4.350 0.000 0.000 0.194 143 E C 0.206 176.809 176.600 0.004 0.000 0.981 143 E CA 0.484 56.887 56.400 0.006 0.000 0.842 143 E CB -0.222 29.483 29.700 0.009 0.000 0.796 143 E HN 0.541 8.901 8.360 -0.000 0.000 0.477 144 E N 0.000 120.202 120.200 0.004 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 144 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 144 E HN 0.000 8.360 8.360 -0.000 0.000 0.440