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 2k8v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHHHHHHMSD GHNGLGKGFG DHIHWRTLED GKKEAAASGL PLMVIIHKSW DATA SEQUENCE CGACKALKPK FAESTEISEL SHNFVMVNLE DEEEPKDEDF SPDGGYIPRI DATA SEQUENCE LFLDPSGKVH PEIINENGNP SYKYFYVSAE QVVQGMKEAQ ERLTGDAFRK DATA SEQUENCE KHLEDEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.517 4.480 0.062 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.542 32.600 -0.096 0.000 1.302 2 H N 1.089 120.159 119.070 0.001 0.000 2.338 2 H HA 0.196 4.762 4.556 0.017 0.000 0.291 2 H C 0.082 175.427 175.328 0.029 0.000 0.989 2 H CA 0.675 56.746 56.048 0.038 0.000 1.281 2 H CB 1.970 31.786 29.762 0.090 0.000 1.484 2 H HN 0.686 9.117 8.280 0.252 0.000 0.576 3 H N -2.764 116.363 119.070 0.094 0.000 1.801 3 H HA 0.048 4.583 4.556 -0.035 0.000 0.144 3 H C -0.624 174.660 175.328 -0.074 0.000 1.031 3 H CA 0.122 56.144 56.048 -0.043 0.000 0.932 3 H CB 0.809 30.492 29.762 -0.132 0.000 0.732 3 H HN -0.135 8.307 8.280 0.270 0.000 0.326 4 H N 1.372 120.564 119.070 0.205 0.000 2.660 4 H HA 0.094 4.734 4.556 0.140 0.000 0.374 4 H C -0.731 174.657 175.328 0.100 0.000 1.291 4 H CA 0.664 56.791 56.048 0.131 0.000 1.437 4 H CB 0.739 30.552 29.762 0.085 0.000 1.509 4 H HN -0.140 8.274 8.280 0.224 0.000 0.614 5 H N -0.531 118.647 119.070 0.179 0.000 2.572 5 H HA 0.426 5.068 4.556 0.143 0.000 0.359 5 H C 0.012 175.350 175.328 0.016 0.000 1.134 5 H CA -0.526 55.590 56.048 0.114 0.000 1.187 5 H CB 1.637 31.463 29.762 0.106 0.000 1.597 5 H HN -0.002 8.480 8.280 0.336 0.000 0.524 6 H N 1.324 120.583 119.070 0.315 0.000 2.572 6 H HA 0.279 4.962 4.556 0.212 0.000 0.359 6 H C -0.981 174.470 175.328 0.205 0.000 1.134 6 H CA -0.136 56.041 56.048 0.216 0.000 1.187 6 H CB 2.298 32.121 29.762 0.101 0.000 1.597 6 H HN 0.227 8.725 8.280 0.363 0.000 0.524 7 H N 1.782 120.998 119.070 0.243 0.000 2.269 7 H HA 0.167 4.824 4.556 0.169 0.000 0.216 7 H C -0.643 174.764 175.328 0.132 0.000 0.985 7 H CA 0.358 56.499 56.048 0.156 0.000 1.274 7 H CB 1.117 30.926 29.762 0.078 0.000 1.283 7 H HN 0.239 8.739 8.280 0.367 0.000 0.491 8 M N -1.604 118.158 119.600 0.271 0.000 2.569 8 M HA 0.383 4.952 4.480 0.147 0.000 0.279 8 M C -1.177 175.212 176.300 0.148 0.000 1.253 8 M CA -0.671 54.732 55.300 0.171 0.000 0.867 8 M CB 2.630 35.312 32.600 0.137 0.000 1.727 8 M HN -0.494 7.968 8.290 0.287 0.000 0.467 9 S N 0.564 116.330 115.700 0.110 0.000 2.599 9 S HA 0.055 4.587 4.470 0.103 0.000 0.236 9 S C -0.515 174.126 174.600 0.069 0.000 1.077 9 S CA -0.099 58.157 58.200 0.093 0.000 0.906 9 S CB 1.093 64.341 63.200 0.080 0.000 0.804 9 S HN 0.413 8.780 8.310 0.096 0.000 0.497 10 D N -0.473 119.966 120.400 0.064 0.000 3.666 10 D HA -0.141 4.528 4.640 0.049 0.000 0.220 10 D C -0.747 175.585 176.300 0.053 0.000 1.105 10 D CA 0.437 54.468 54.000 0.052 0.000 1.111 10 D CB -0.263 40.564 40.800 0.044 0.000 0.790 10 D HN -0.490 7.921 8.370 0.068 0.000 0.389 11 G N 1.446 110.284 108.800 0.063 0.000 4.339 11 G HA2 -0.168 3.832 3.960 0.066 0.000 0.163 11 G HA3 -0.168 3.845 3.960 0.089 0.000 0.163 11 G C -1.305 173.671 174.900 0.126 0.000 1.118 11 G CA -0.170 44.981 45.100 0.084 0.000 1.022 11 G HN 0.029 8.355 8.290 0.060 0.000 0.337 12 H N 2.391 121.460 119.070 -0.002 0.000 2.481 12 H HA 0.321 4.870 4.556 -0.012 0.000 0.333 12 H C -1.446 173.876 175.328 -0.010 0.000 1.066 12 H CA -0.087 55.955 56.048 -0.010 0.000 1.209 12 H CB 0.816 30.568 29.762 -0.016 0.000 1.445 12 H HN 0.017 8.405 8.280 0.180 0.000 0.488 13 N N 3.947 122.567 118.700 -0.132 0.000 3.127 13 N HA 0.159 5.004 4.740 -0.040 -0.129 0.239 13 N C -0.998 174.437 175.510 -0.125 0.000 1.200 13 N CA 0.354 53.358 53.050 -0.076 0.000 0.924 13 N CB 2.476 40.952 38.487 -0.019 0.000 1.583 13 N HN 0.022 8.216 8.380 -0.309 0.000 0.645 14 G N 1.561 110.286 108.800 -0.125 0.000 2.502 14 G HA2 0.551 4.412 3.960 -0.164 0.000 0.305 14 G HA3 0.551 4.423 3.960 -0.147 0.000 0.305 14 G C -2.187 172.653 174.900 -0.100 0.000 1.190 14 G CA -0.702 44.314 45.100 -0.139 0.000 0.933 14 G HN 0.204 8.435 8.290 -0.098 0.000 0.503 15 L N -7.263 113.865 121.223 -0.157 0.000 3.176 15 L HA 0.383 4.833 4.340 -0.081 -0.159 0.294 15 L C -0.618 175.943 176.870 -0.516 0.000 0.981 15 L CA -0.116 54.630 54.840 -0.158 0.000 1.015 15 L CB 1.720 43.791 42.059 0.021 0.000 1.591 15 L HN -0.106 7.996 8.230 -0.213 0.000 0.371 16 G N -2.196 106.050 108.800 -0.924 0.000 2.279 16 G HA2 -0.231 2.321 3.960 -2.348 0.000 0.285 16 G HA3 -0.231 0.633 3.960 -5.160 0.000 0.285 16 G C -0.665 173.296 174.900 -1.565 0.000 0.910 16 G CA 1.709 45.356 45.100 -2.421 0.000 1.477 16 G HN -0.120 8.000 8.290 -0.369 -0.052 0.385 17 K N 1.074 120.781 120.400 -1.155 0.000 2.609 17 K HA 0.191 4.159 4.320 -0.587 0.000 0.195 17 K C -0.229 176.006 176.600 -0.608 0.000 1.144 17 K CA -0.187 55.691 56.287 -0.682 0.000 1.084 17 K CB 1.738 33.975 32.500 -0.437 0.000 0.877 17 K HN -0.441 7.014 8.250 -1.326 0.000 0.540 18 G N -1.895 106.353 108.800 -0.919 0.000 4.008 18 G HA2 0.061 3.840 3.960 -0.301 0.000 0.278 18 G HA3 0.061 3.737 3.960 -0.473 0.000 0.278 18 G C -1.127 173.637 174.900 -0.225 0.000 1.021 18 G CA -0.186 44.596 45.100 -0.530 0.000 0.833 18 G HN -0.288 7.066 8.290 -1.560 0.000 0.454 19 F N -1.482 118.349 119.950 -0.197 0.000 2.495 19 F HA 0.354 4.864 4.527 -0.028 0.000 0.271 19 F C 0.634 176.572 175.800 0.229 0.000 0.889 19 F CA -0.816 57.160 58.000 -0.039 0.000 1.129 19 F CB 0.170 39.045 39.000 -0.208 0.000 1.169 19 F HN -0.545 7.296 8.300 -0.764 0.000 0.781 20 G N -3.366 105.795 108.800 0.601 0.000 2.797 20 G HA2 -0.001 4.216 3.960 0.300 0.000 0.211 20 G HA3 -0.001 4.419 3.960 0.765 0.000 0.211 20 G C -0.261 174.757 174.900 0.196 0.000 1.236 20 G CA 0.948 46.351 45.100 0.505 0.000 0.833 20 G HN -0.073 8.501 8.290 0.474 0.000 0.624 21 D N -2.957 117.591 120.400 0.247 0.000 2.023 21 D HA 0.019 4.536 4.640 -0.204 0.000 0.036 21 D C -1.334 174.937 176.300 -0.049 0.000 1.455 21 D CA 0.546 54.517 54.000 -0.047 0.000 0.570 21 D CB 0.761 41.529 40.800 -0.054 0.000 3.256 21 D HN -0.299 8.416 8.370 0.575 0.000 0.192 22 H N 1.837 121.073 119.070 0.276 0.000 2.866 22 H HA 0.389 5.153 4.556 0.347 0.000 0.287 22 H C -1.739 173.531 175.328 -0.096 0.000 1.106 22 H CA -0.316 55.835 56.048 0.171 0.000 1.396 22 H CB 0.503 30.303 29.762 0.064 0.000 1.469 22 H HN -0.009 8.372 8.280 0.168 0.000 0.500 23 I N 0.833 121.105 120.570 -0.496 0.000 2.586 23 I HA 0.095 4.004 4.170 -0.435 0.000 0.305 23 I C -0.955 174.412 176.117 -1.250 0.000 0.683 23 I CA -0.231 60.577 61.300 -0.820 0.000 2.888 23 I CB 2.209 39.768 38.000 -0.736 0.000 1.592 23 I HN -0.118 7.527 8.210 -0.941 0.000 0.512 24 H N -1.433 116.411 119.070 -2.043 0.000 2.842 24 H HA 0.133 4.175 4.556 -0.858 0.000 0.312 24 H C -0.896 174.011 175.328 -0.702 0.000 1.137 24 H CA -0.199 55.054 56.048 -1.324 0.000 1.176 24 H CB -2.480 26.690 29.762 -0.986 0.000 1.361 24 H HN 0.255 6.359 8.280 -3.626 0.000 0.557 25 W N -7.142 114.156 121.300 -0.005 0.000 0.985 25 W HA 0.243 4.991 4.660 0.001 -0.087 0.171 25 W C -0.465 176.058 176.519 0.006 0.000 0.701 25 W CA -1.233 56.109 57.345 -0.005 0.000 0.807 25 W CB -0.582 28.863 29.460 -0.025 0.000 0.801 25 W HN -0.547 6.912 8.180 -0.983 0.131 0.401 26 R N 2.573 123.064 120.500 -0.014 0.000 2.185 26 R HA -0.230 4.190 4.340 0.133 0.000 0.247 26 R C 0.484 176.815 176.300 0.051 0.000 1.159 26 R CA 2.162 58.281 56.100 0.031 0.000 0.988 26 R CB 0.424 30.681 30.300 -0.072 0.000 0.871 26 R HN -0.570 7.561 8.270 -0.231 0.000 0.458 27 T N -4.215 110.363 114.554 0.040 0.000 0.542 27 T HA -0.311 4.072 4.350 0.053 0.000 0.774 27 T C -0.673 174.035 174.700 0.012 0.000 0.992 27 T CA -0.159 61.965 62.100 0.040 0.000 4.077 27 T CB 0.101 68.999 68.868 0.050 0.000 2.303 27 T HN -0.758 7.458 8.240 0.021 0.036 0.398 28 L N 2.793 124.026 121.223 0.016 0.000 2.353 28 L HA -0.249 4.092 4.340 0.001 0.000 0.220 28 L C 1.513 178.394 176.870 0.017 0.000 1.133 28 L CA 2.518 57.366 54.840 0.012 0.000 0.798 28 L CB -0.040 42.031 42.059 0.020 0.000 0.922 28 L HN 0.406 8.652 8.230 0.026 0.000 0.445 29 E N -0.297 119.916 120.200 0.021 0.000 2.017 29 E HA -0.322 4.044 4.350 0.026 0.000 0.193 29 E C 2.468 179.076 176.600 0.014 0.000 0.997 29 E CA 3.724 60.137 56.400 0.021 0.000 0.804 29 E CB -0.665 29.048 29.700 0.023 0.000 0.757 29 E HN 0.273 8.599 8.360 0.024 0.048 0.448 30 D N -2.166 118.238 120.400 0.006 0.000 2.249 30 D HA -0.020 4.621 4.640 0.001 0.000 0.205 30 D C 2.272 178.571 176.300 -0.003 0.000 0.962 30 D CA 2.649 56.648 54.000 -0.002 0.000 0.860 30 D CB 0.186 40.977 40.800 -0.015 0.000 0.955 30 D HN -0.433 7.941 8.370 0.007 0.000 0.505 31 G N -0.553 108.243 108.800 -0.008 0.000 2.394 31 G HA2 -0.252 3.698 3.960 -0.018 0.000 0.215 31 G HA3 -0.252 3.738 3.960 -0.031 -0.048 0.215 31 G C 0.828 175.733 174.900 0.007 0.000 1.165 31 G CA 1.691 46.783 45.100 -0.014 0.000 0.784 31 G HN 0.407 8.693 8.290 -0.006 0.000 0.535 32 K N 1.849 122.256 120.400 0.013 0.000 2.007 32 K HA -0.211 4.126 4.320 0.029 0.000 0.206 32 K C 1.789 178.406 176.600 0.028 0.000 1.047 32 K CA 2.877 59.179 56.287 0.025 0.000 0.937 32 K CB 0.255 32.771 32.500 0.027 0.000 0.718 32 K HN 0.063 8.187 8.250 0.010 0.133 0.438 33 K N -3.611 116.803 120.400 0.023 0.000 2.160 33 K HA -0.330 4.005 4.320 0.026 0.000 0.206 33 K C 2.690 179.304 176.600 0.025 0.000 1.047 33 K CA 2.814 59.115 56.287 0.023 0.000 0.930 33 K CB -0.626 31.885 32.500 0.018 0.000 0.720 33 K HN -0.583 7.680 8.250 0.021 0.000 0.450 34 E N -1.320 118.895 120.200 0.025 0.000 2.307 34 E HA -0.042 4.325 4.350 0.029 0.000 0.195 34 E C 1.095 177.720 176.600 0.042 0.000 0.975 34 E CA 1.159 57.577 56.400 0.030 0.000 0.878 34 E CB 0.314 30.030 29.700 0.027 0.000 0.845 34 E HN -0.652 7.692 8.360 0.021 0.029 0.488 35 A N -1.249 121.598 122.820 0.044 0.000 2.121 35 A HA -0.276 4.088 4.320 0.072 0.000 0.218 35 A C 1.231 178.849 177.584 0.057 0.000 1.154 35 A CA 2.394 54.466 52.037 0.058 0.000 0.679 35 A CB -0.701 18.333 19.000 0.056 0.000 0.795 35 A HN 0.185 8.150 8.150 0.035 0.206 0.458 36 A N -3.314 119.534 122.820 0.046 0.000 1.878 36 A HA -0.264 4.085 4.320 0.048 0.000 0.213 36 A C 0.801 178.409 177.584 0.041 0.000 1.192 36 A CA 2.051 54.114 52.037 0.044 0.000 0.619 36 A CB -0.241 18.782 19.000 0.037 0.000 0.837 36 A HN -0.496 7.622 8.150 0.041 0.057 0.446 37 A N -1.527 121.316 122.820 0.038 0.000 1.823 37 A HA -0.171 4.168 4.320 0.031 0.000 0.214 37 A C 2.188 179.796 177.584 0.039 0.000 1.225 37 A CA 2.036 54.093 52.037 0.034 0.000 0.604 37 A CB -0.410 18.607 19.000 0.029 0.000 0.878 37 A HN -0.014 8.158 8.150 0.037 0.000 0.450 38 S N -0.556 115.170 115.700 0.044 0.000 2.400 38 S HA -0.206 4.289 4.470 0.041 0.000 0.232 38 S C 0.670 175.305 174.600 0.058 0.000 1.025 38 S CA 1.901 60.131 58.200 0.050 0.000 0.993 38 S CB 0.516 63.752 63.200 0.060 0.000 0.808 38 S HN -0.473 7.864 8.310 0.043 0.000 0.478 39 G N 0.816 109.655 108.800 0.064 0.000 2.623 39 G HA2 -0.345 3.865 3.960 0.072 0.000 0.281 39 G HA3 -0.345 3.655 3.960 0.066 0.000 0.281 39 G C -2.292 172.663 174.900 0.092 0.000 1.087 39 G CA 0.079 45.223 45.100 0.073 0.000 1.244 39 G HN -0.362 7.945 8.290 0.061 0.020 0.544 40 L N -1.515 119.775 121.223 0.111 0.000 2.408 40 L HA 0.687 5.113 4.340 0.143 0.000 0.268 40 L C -2.224 174.752 176.870 0.177 0.000 0.986 40 L CA -3.535 51.399 54.840 0.157 0.000 0.820 40 L CB 2.040 44.221 42.059 0.204 0.000 1.303 40 L HN -0.784 7.506 8.230 0.100 0.000 0.411 41 P HA 0.322 4.905 4.420 0.136 -0.081 0.275 41 P C -1.295 176.147 177.300 0.237 0.000 1.266 41 P CA -0.640 62.580 63.100 0.199 0.000 0.793 41 P CB 0.806 32.611 31.700 0.176 0.000 1.074 42 L N -8.122 113.168 121.223 0.112 0.000 2.303 42 L HA 1.039 5.543 4.340 -0.176 -0.269 0.266 42 L C -0.229 176.538 176.870 -0.170 0.000 1.011 42 L CA -2.674 52.125 54.840 -0.068 0.000 0.818 42 L CB 3.713 45.724 42.059 -0.081 0.000 1.326 42 L HN -0.471 7.821 8.230 0.102 0.000 0.435 43 M N 1.181 120.511 119.600 -0.449 0.000 2.386 43 M HA 0.308 4.285 4.480 -0.838 0.000 0.245 43 M C -1.306 174.724 176.300 -0.450 0.000 0.982 43 M CA -0.892 53.962 55.300 -0.743 0.000 0.860 43 M CB 0.881 32.803 32.600 -1.131 0.000 1.371 43 M HN -0.200 7.795 8.290 -0.492 0.000 0.425 44 V N 6.829 126.599 119.914 -0.240 0.000 2.393 44 V HA -0.053 4.233 4.120 -0.068 -0.207 0.257 44 V C -0.937 175.135 176.094 -0.036 0.000 1.040 44 V CA 0.231 62.476 62.300 -0.091 0.000 1.097 44 V CB -1.487 30.318 31.823 -0.029 0.000 1.101 44 V HN 0.350 8.419 8.190 -0.202 0.000 0.479 45 I N 9.433 130.017 120.570 0.024 0.000 2.312 45 I HA 0.146 4.372 4.170 0.092 0.000 0.291 45 I C -2.253 173.996 176.117 0.220 0.000 1.031 45 I CA -0.876 60.499 61.300 0.125 0.000 1.293 45 I CB 0.935 39.040 38.000 0.175 0.000 1.403 45 I HN 0.644 8.789 8.210 0.036 0.086 0.484 46 I N 8.435 129.109 120.570 0.173 0.000 2.569 46 I HA 0.589 5.024 4.170 0.179 -0.157 0.296 46 I C -2.135 174.086 176.117 0.174 0.000 1.028 46 I CA -1.897 59.494 61.300 0.151 0.000 1.082 46 I CB 3.288 41.337 38.000 0.081 0.000 1.264 46 I HN 0.168 8.345 8.210 0.126 0.109 0.429 47 H N 0.956 120.046 119.070 0.035 0.000 2.877 47 H HA 0.807 5.632 4.556 0.009 -0.264 0.347 47 H C -1.306 174.023 175.328 0.002 0.000 1.042 47 H CA -2.512 53.549 56.048 0.021 0.000 1.276 47 H CB 2.816 32.597 29.762 0.032 0.000 1.681 47 H HN -0.100 8.055 8.280 -0.207 0.000 0.521 48 K N 3.012 123.414 120.400 0.002 0.000 2.385 48 K HA 0.455 4.694 4.320 -0.136 0.000 0.248 48 K C -1.019 175.568 176.600 -0.022 0.000 0.955 48 K CA -1.693 54.551 56.287 -0.072 0.000 0.816 48 K CB 3.969 36.399 32.500 -0.116 0.000 1.250 48 K HN -0.296 7.979 8.250 0.060 0.011 0.434 49 S N 2.038 117.650 115.700 -0.147 0.000 3.396 49 S HA -0.338 3.771 4.470 -0.601 0.000 0.762 49 S C 0.738 175.235 174.600 -0.172 0.000 0.923 49 S CA 0.684 58.662 58.200 -0.371 0.000 1.297 49 S CB -0.018 63.024 63.200 -0.264 0.000 1.259 49 S HN 0.375 8.576 8.310 -0.182 0.000 0.527 50 W N 2.860 124.185 121.300 0.042 0.000 1.561 50 W HA -0.554 4.129 4.660 0.040 0.000 0.290 50 W C -0.908 175.654 176.519 0.071 0.000 1.829 50 W CA 1.421 58.795 57.345 0.048 0.000 2.214 50 W CB -1.485 27.998 29.460 0.038 0.000 0.970 50 W HN 0.257 8.038 8.180 -0.664 0.000 0.448 51 C N 2.373 121.887 119.300 0.356 0.000 0.623 51 C HA -0.262 4.368 4.460 0.283 0.000 0.099 51 C C 0.316 175.400 174.990 0.157 0.000 0.315 51 C CA 0.603 59.772 59.018 0.250 0.000 1.710 51 C CB -0.270 27.628 27.740 0.264 0.000 2.973 51 C HN 0.318 8.776 8.230 0.447 0.040 0.988 52 G N 2.765 111.657 108.800 0.152 0.000 2.784 52 G HA2 -0.021 3.955 3.960 0.027 0.000 0.208 52 G HA3 -0.021 4.016 3.960 0.129 0.000 0.208 52 G C -0.609 174.204 174.900 -0.144 0.000 1.120 52 G CA 0.433 45.561 45.100 0.047 0.000 0.774 52 G HN 0.580 9.031 8.290 0.268 0.000 0.528 53 A N -1.190 121.498 122.820 -0.221 0.000 2.172 53 A HA -0.110 4.035 4.320 -0.371 -0.048 0.216 53 A C 0.579 177.804 177.584 -0.600 0.000 1.154 53 A CA 2.258 54.070 52.037 -0.375 0.000 0.701 53 A CB -0.777 18.042 19.000 -0.302 0.000 0.789 53 A HN 0.166 8.268 8.150 -0.080 0.000 0.465 54 C N -5.698 113.179 119.300 -0.706 0.000 2.525 54 C HA 0.092 3.223 4.460 -2.215 0.000 0.291 54 C C 1.406 175.913 174.990 -0.804 0.000 1.351 54 C CA 0.347 58.573 59.018 -1.320 0.000 1.771 54 C CB -0.201 26.910 27.740 -1.047 0.000 2.177 54 C HN -0.398 7.502 8.230 -0.449 0.061 0.510 55 K N 2.165 122.356 120.400 -0.348 0.000 2.116 55 K HA -0.219 4.043 4.320 -0.095 0.000 0.203 55 K C 1.657 178.178 176.600 -0.132 0.000 1.052 55 K CA 2.463 58.660 56.287 -0.150 0.000 0.952 55 K CB -0.713 31.756 32.500 -0.052 0.000 0.729 55 K HN -0.396 7.682 8.250 -0.287 0.000 0.446 56 A N -1.899 120.823 122.820 -0.162 0.000 1.930 56 A HA -0.058 4.228 4.320 -0.057 0.000 0.217 56 A C 1.685 179.219 177.584 -0.083 0.000 1.175 56 A CA 2.438 54.413 52.037 -0.103 0.000 0.627 56 A CB -0.064 18.871 19.000 -0.107 0.000 0.815 56 A HN -0.177 7.851 8.150 -0.204 0.000 0.443 57 L N -3.615 117.499 121.223 -0.181 0.000 2.083 57 L HA -0.419 3.983 4.340 0.103 0.000 0.209 57 L C 1.849 178.799 176.870 0.133 0.000 1.083 57 L CA 2.683 57.497 54.840 -0.044 0.000 0.752 57 L CB -0.807 41.037 42.059 -0.359 0.000 0.899 57 L HN -0.376 7.653 8.230 -0.335 0.000 0.433 58 K N -1.796 118.639 120.400 0.058 0.000 2.000 58 K HA -0.225 4.405 4.320 0.273 -0.146 0.218 58 K C 0.459 177.130 176.600 0.119 0.000 1.053 58 K CA 4.118 60.502 56.287 0.162 0.000 0.946 58 K CB -2.429 30.146 32.500 0.125 0.000 0.723 58 K HN -0.718 7.461 8.250 -0.095 0.014 0.446 59 P HA -0.081 4.365 4.420 0.044 0.000 0.218 59 P C -0.034 177.296 177.300 0.051 0.000 1.152 59 P CA 2.010 65.139 63.100 0.048 0.000 0.826 59 P CB -0.152 31.565 31.700 0.028 0.000 0.790 60 K N -4.179 116.261 120.400 0.066 0.000 2.190 60 K HA 0.015 4.354 4.320 0.032 0.000 0.202 60 K C 1.605 178.258 176.600 0.087 0.000 1.045 60 K CA 1.641 57.964 56.287 0.060 0.000 0.976 60 K CB 0.006 32.537 32.500 0.052 0.000 0.849 60 K HN -0.473 7.819 8.250 0.070 0.000 0.468 61 F N 3.718 123.674 119.950 0.011 0.000 2.408 61 F HA -0.211 4.334 4.527 0.030 0.000 0.300 61 F C 1.508 177.343 175.800 0.058 0.000 1.090 61 F CA 2.180 60.207 58.000 0.044 0.000 1.427 61 F CB -0.129 38.921 39.000 0.084 0.000 1.070 61 F HN 0.184 8.533 8.300 0.261 0.108 0.549 62 A N 0.429 123.331 122.820 0.137 0.000 2.076 62 A HA -0.289 4.239 4.320 0.105 -0.145 0.220 62 A C 1.037 178.585 177.584 -0.060 0.000 1.160 62 A CA 2.535 54.606 52.037 0.058 0.000 0.653 62 A CB -1.230 17.807 19.000 0.060 0.000 0.801 62 A HN -0.007 8.191 8.150 0.164 0.051 0.455 63 E N -2.004 118.135 120.200 -0.101 0.000 2.418 63 E HA -0.182 4.116 4.350 -0.086 0.000 0.197 63 E C 1.801 178.263 176.600 -0.229 0.000 1.026 63 E CA 1.255 57.579 56.400 -0.127 0.000 0.862 63 E CB -0.405 29.240 29.700 -0.092 0.000 0.799 63 E HN 0.306 8.424 8.360 -0.065 0.204 0.518 64 S N 0.336 115.770 115.700 -0.443 0.000 2.571 64 S HA -0.256 3.889 4.470 -0.542 0.000 0.245 64 S C 0.903 175.324 174.600 -0.297 0.000 0.976 64 S CA 2.573 60.411 58.200 -0.604 0.000 0.954 64 S CB -0.958 61.429 63.200 -1.355 0.000 0.756 64 S HN 0.649 8.434 8.310 -0.492 0.230 0.535 65 T N 2.841 117.289 114.554 -0.178 0.000 2.721 65 T HA -0.449 3.857 4.350 -0.073 0.000 0.268 65 T C 1.189 175.838 174.700 -0.085 0.000 1.038 65 T CA 4.183 66.226 62.100 -0.095 0.000 1.145 65 T CB -0.701 68.130 68.868 -0.061 0.000 0.858 65 T HN -0.540 7.460 8.240 -0.172 0.137 0.459 66 E N -0.287 119.852 120.200 -0.102 0.000 2.158 66 E HA -0.100 4.219 4.350 -0.052 0.000 0.191 66 E C 1.840 178.378 176.600 -0.102 0.000 0.982 66 E CA 2.304 58.657 56.400 -0.078 0.000 0.823 66 E CB 0.188 29.850 29.700 -0.064 0.000 0.766 66 E HN -0.881 7.390 8.360 -0.124 0.014 0.468 67 I N -0.478 119.996 120.570 -0.159 0.000 2.756 67 I HA -0.334 3.761 4.170 -0.125 0.000 0.262 67 I C 1.816 177.852 176.117 -0.134 0.000 1.225 67 I CA 2.844 64.046 61.300 -0.165 0.000 1.472 67 I CB -0.536 37.304 38.000 -0.265 0.000 1.094 67 I HN -0.186 7.770 8.210 -0.204 0.131 0.454 68 S N -0.395 115.242 115.700 -0.105 0.000 2.423 68 S HA -0.217 4.396 4.470 -0.027 -0.159 0.231 68 S C 1.289 175.864 174.600 -0.041 0.000 1.014 68 S CA 2.538 60.714 58.200 -0.041 0.000 0.965 68 S CB 0.022 63.224 63.200 0.002 0.000 0.785 68 S HN 0.235 8.294 8.310 -0.115 0.182 0.495 69 E N 0.325 120.489 120.200 -0.060 0.000 2.251 69 E HA -0.000 4.342 4.350 -0.014 0.000 0.194 69 E C 1.904 178.386 176.600 -0.197 0.000 0.964 69 E CA 0.540 56.912 56.400 -0.047 0.000 0.868 69 E CB 0.068 29.773 29.700 0.008 0.000 0.828 69 E HN -0.473 7.707 8.360 -0.068 0.139 0.481 70 L N 0.840 121.895 121.223 -0.280 0.000 2.187 70 L HA -0.294 3.445 4.340 -1.002 0.000 0.213 70 L C 1.780 178.289 176.870 -0.601 0.000 1.100 70 L CA 2.637 57.134 54.840 -0.573 0.000 0.765 70 L CB -0.393 41.531 42.059 -0.226 0.000 0.904 70 L HN 0.094 8.147 8.230 -0.168 0.077 0.437 71 S N -0.826 114.726 115.700 -0.248 0.000 2.461 71 S HA -0.407 4.166 4.470 0.016 -0.093 0.249 71 S C 1.603 176.207 174.600 0.007 0.000 1.012 71 S CA 3.528 61.682 58.200 -0.077 0.000 0.982 71 S CB -0.428 62.727 63.200 -0.075 0.000 0.764 71 S HN -0.439 7.718 8.310 -0.192 0.039 0.506 72 H N -1.914 117.209 119.070 0.089 0.000 2.541 72 H HA -0.237 4.358 4.556 0.065 0.000 0.289 72 H C 0.863 176.257 175.328 0.110 0.000 1.054 72 H CA 1.664 57.758 56.048 0.077 0.000 1.250 72 H CB -0.333 29.457 29.762 0.047 0.000 1.369 72 H HN -0.478 7.473 8.280 -0.421 0.077 0.578 73 N N -0.502 118.394 118.700 0.327 0.000 2.300 73 N HA -0.244 4.669 4.740 0.288 0.000 0.179 73 N C -0.705 175.010 175.510 0.341 0.000 1.016 73 N CA 1.780 55.002 53.050 0.287 0.000 0.876 73 N CB 1.025 39.569 38.487 0.095 0.000 0.979 73 N HN -0.056 8.177 8.380 0.066 0.186 0.432 74 F N -5.918 114.062 119.950 0.049 0.000 3.737 74 F HA 0.180 4.732 4.527 0.042 0.000 0.327 74 F C -2.606 173.193 175.800 -0.002 0.000 1.053 74 F CA -1.015 57.005 58.000 0.034 0.000 0.825 74 F CB 0.704 39.732 39.000 0.047 0.000 1.651 74 F HN -0.510 8.019 8.300 0.569 0.113 0.485 75 V N 0.293 120.054 119.914 -0.256 0.000 2.932 75 V HA 0.210 4.086 4.120 -0.407 0.000 0.307 75 V C -2.111 173.690 176.094 -0.488 0.000 1.147 75 V CA -1.221 60.860 62.300 -0.364 0.000 0.951 75 V CB 4.220 35.958 31.823 -0.141 0.000 1.031 75 V HN -0.322 7.792 8.190 -0.125 0.000 0.426 76 M N 4.872 124.179 119.600 -0.489 0.000 2.819 76 M HA 0.447 4.772 4.480 -0.369 -0.066 0.300 76 M C -2.672 173.498 176.300 -0.218 0.000 1.237 76 M CA -2.877 52.179 55.300 -0.407 0.000 0.813 76 M CB 2.499 34.793 32.600 -0.510 0.000 1.755 76 M HN -0.211 7.796 8.290 -0.471 0.000 0.484 77 V N -0.184 119.661 119.914 -0.115 0.000 2.808 77 V HA 0.191 4.351 4.120 0.067 0.000 0.308 77 V C -2.308 173.875 176.094 0.148 0.000 1.099 77 V CA -1.734 60.584 62.300 0.030 0.000 0.920 77 V CB 3.811 35.644 31.823 0.016 0.000 1.014 77 V HN -0.298 7.694 8.190 -0.151 0.107 0.425 78 N N 5.337 124.215 118.700 0.297 0.000 2.407 78 N HA 0.726 5.966 4.740 0.314 -0.312 0.277 78 N C -1.464 174.161 175.510 0.192 0.000 0.995 78 N CA -1.293 51.973 53.050 0.360 0.000 0.903 78 N CB 2.459 41.347 38.487 0.669 0.000 1.218 78 N HN 0.111 8.679 8.380 0.313 0.000 0.487 79 L N -0.262 121.033 121.223 0.119 0.000 2.301 79 L HA 0.567 4.918 4.340 0.019 0.000 0.264 79 L C -2.552 174.270 176.870 -0.080 0.000 1.016 79 L CA -1.308 53.548 54.840 0.027 0.000 0.821 79 L CB 3.573 45.653 42.059 0.035 0.000 1.346 79 L HN -0.405 7.910 8.230 0.140 0.000 0.429 80 E N -1.211 118.914 120.200 -0.126 0.000 2.437 80 E HA 0.171 4.350 4.350 -0.284 0.000 0.253 80 E C 0.133 176.648 176.600 -0.142 0.000 0.905 80 E CA -1.988 54.278 56.400 -0.222 0.000 0.871 80 E CB 3.345 32.865 29.700 -0.300 0.000 1.649 80 E HN -0.121 8.192 8.360 -0.078 0.000 0.422 81 D N 1.194 121.500 120.400 -0.156 0.000 2.228 81 D HA -0.333 4.229 4.640 -0.131 0.000 0.203 81 D C 1.928 178.177 176.300 -0.085 0.000 0.988 81 D CA 3.484 57.409 54.000 -0.124 0.000 0.864 81 D CB -0.274 40.448 40.800 -0.130 0.000 0.928 81 D HN 0.515 8.770 8.370 -0.193 0.000 0.469 82 E N -1.406 118.752 120.200 -0.070 0.000 2.085 82 E HA -0.219 4.116 4.350 -0.025 0.000 0.194 82 E C 0.311 176.898 176.600 -0.022 0.000 0.994 82 E CA 2.277 58.658 56.400 -0.031 0.000 0.801 82 E CB 0.111 29.804 29.700 -0.012 0.000 0.743 82 E HN 0.209 8.475 8.360 -0.089 0.040 0.453 83 E N -3.657 116.527 120.200 -0.026 0.000 4.017 83 E HA 0.189 4.532 4.350 -0.011 0.000 0.205 83 E C -1.296 175.304 176.600 -0.000 0.000 1.054 83 E CA -1.313 55.081 56.400 -0.009 0.000 1.398 83 E CB -0.479 29.223 29.700 0.004 0.000 1.164 83 E HN -0.414 7.816 8.360 -0.041 0.106 0.445 84 E N 2.521 122.710 120.200 -0.019 0.000 2.292 84 E HA 0.060 4.425 4.350 0.025 0.000 0.265 84 E C -1.405 175.237 176.600 0.071 0.000 1.093 84 E CA -1.446 54.952 56.400 -0.003 0.000 0.922 84 E CB 0.128 29.768 29.700 -0.100 0.000 1.001 84 E HN -0.729 7.607 8.360 -0.041 0.000 0.444 85 P HA 0.051 4.531 4.420 0.101 0.000 0.280 85 P C -1.260 176.220 177.300 0.300 0.000 1.278 85 P CA -0.144 63.064 63.100 0.181 0.000 0.787 85 P CB 0.542 32.330 31.700 0.147 0.000 1.163 86 K N -0.586 119.936 120.400 0.204 0.000 3.122 86 K HA 0.260 4.831 4.320 0.418 0.000 0.193 86 K C -1.622 175.036 176.600 0.097 0.000 1.141 86 K CA -0.442 55.984 56.287 0.232 0.000 0.975 86 K CB 0.045 32.613 32.500 0.113 0.000 1.173 86 K HN 0.281 8.596 8.250 0.108 0.000 0.546 87 D N -1.087 119.252 120.400 -0.102 0.000 2.992 87 D HA 0.022 4.530 4.640 -0.221 0.000 0.349 87 D C -0.346 175.364 176.300 -0.984 0.000 1.393 87 D CA -0.219 53.558 54.000 -0.372 0.000 0.887 87 D CB 2.746 43.413 40.800 -0.222 0.000 1.447 87 D HN -0.573 7.760 8.370 -0.062 0.000 0.524 88 E N -0.431 119.398 120.200 -0.619 0.000 2.401 88 E HA -0.270 3.824 4.350 -0.685 -0.155 0.199 88 E C 0.525 176.773 176.600 -0.586 0.000 1.023 88 E CA 2.297 58.337 56.400 -0.601 0.000 0.859 88 E CB -0.671 28.824 29.700 -0.341 0.000 0.780 88 E HN 0.364 8.487 8.360 -0.394 0.000 0.523 89 D N -1.279 118.817 120.400 -0.507 0.000 2.322 89 D HA -0.246 4.286 4.640 -0.180 0.000 0.210 89 D C 0.352 176.549 176.300 -0.172 0.000 0.983 89 D CA 2.333 56.174 54.000 -0.265 0.000 0.902 89 D CB -0.332 40.378 40.800 -0.150 0.000 0.905 89 D HN 0.348 8.359 8.370 -0.494 0.063 0.483 90 F N -8.778 111.150 119.950 -0.037 0.000 2.653 90 F HA 0.231 4.728 4.527 -0.050 0.000 0.288 90 F C -1.618 174.155 175.800 -0.044 0.000 1.121 90 F CA -0.692 57.282 58.000 -0.043 0.000 1.384 90 F CB 0.995 39.974 39.000 -0.034 0.000 1.115 90 F HN -0.775 6.750 8.300 -1.182 0.065 0.599 91 S N -1.512 114.254 115.700 0.110 0.000 2.382 91 S HA 0.416 5.052 4.470 0.277 0.000 0.228 91 S C -1.981 172.596 174.600 -0.039 0.000 0.996 91 S CA -1.496 56.857 58.200 0.256 0.000 1.094 91 S CB 1.825 65.394 63.200 0.615 0.000 1.209 91 S HN -0.951 6.958 8.310 -0.485 0.110 0.420 92 P HA 0.146 4.659 4.420 -0.182 -0.203 0.206 92 P C -0.170 177.056 177.300 -0.123 0.000 1.198 92 P CA 0.754 63.741 63.100 -0.188 0.000 0.902 92 P CB 0.725 32.305 31.700 -0.201 0.000 0.740 93 D N 0.453 120.782 120.400 -0.118 0.000 3.057 93 D HA 0.018 4.658 4.640 -0.001 0.000 0.246 93 D C -0.932 175.329 176.300 -0.066 0.000 1.238 93 D CA -0.193 53.821 54.000 0.023 0.000 0.949 93 D CB -1.750 39.197 40.800 0.245 0.000 1.086 93 D HN 0.105 8.323 8.370 -0.254 0.000 0.487 94 G N -2.333 106.344 108.800 -0.205 0.000 2.441 94 G HA2 0.040 3.791 3.960 -0.348 0.000 0.294 94 G HA3 0.040 3.469 3.960 -0.884 0.000 0.294 94 G C -1.941 172.790 174.900 -0.283 0.000 1.393 94 G CA -0.123 44.715 45.100 -0.435 0.000 0.796 94 G HN -0.834 7.296 8.290 -0.138 0.077 0.494 95 G N -3.122 105.493 108.800 -0.308 0.000 3.274 95 G HA2 0.088 4.077 3.960 0.048 0.000 0.250 95 G HA3 0.088 4.015 3.960 -0.055 0.000 0.250 95 G C -0.216 174.766 174.900 0.136 0.000 1.024 95 G CA -0.144 44.934 45.100 -0.038 0.000 0.840 95 G HN -0.051 7.942 8.290 -0.496 0.000 0.522 96 Y N -0.160 120.175 120.300 0.058 0.000 2.130 96 Y HA -0.208 4.402 4.550 0.100 0.000 0.383 96 Y C -0.856 175.107 175.900 0.104 0.000 1.258 96 Y CA -2.136 56.036 58.100 0.119 0.000 1.776 96 Y CB 0.582 39.194 38.460 0.254 0.000 1.501 96 Y HN -0.625 7.414 8.280 -0.401 0.000 0.719 97 I N -6.819 113.909 120.570 0.264 0.000 2.599 97 I HA 0.473 4.672 4.170 0.049 0.000 0.285 97 I C -2.666 173.462 176.117 0.018 0.000 1.168 97 I CA -2.651 58.695 61.300 0.077 0.000 1.060 97 I CB 2.483 40.510 38.000 0.046 0.000 1.249 97 I HN -0.034 8.349 8.210 0.288 0.000 0.442 98 P HA 0.578 4.916 4.420 -0.136 0.000 0.282 98 P C -0.847 176.335 177.300 -0.197 0.000 1.259 98 P CA -1.083 61.950 63.100 -0.112 0.000 0.826 98 P CB 1.867 33.553 31.700 -0.024 0.000 1.064 99 R N -0.911 119.332 120.500 -0.429 0.000 3.151 99 R HA 0.708 5.057 4.340 -0.058 -0.044 0.231 99 R C -0.226 176.055 176.300 -0.032 0.000 1.511 99 R CA -2.948 52.982 56.100 -0.284 0.000 1.047 99 R CB 3.577 33.470 30.300 -0.678 0.000 1.565 99 R HN -0.249 7.715 8.270 -0.510 0.000 0.513 100 I N 0.920 121.557 120.570 0.111 0.000 2.529 100 I HA -0.156 4.097 4.170 0.138 0.000 0.284 100 I C -1.680 174.599 176.117 0.270 0.000 1.082 100 I CA -0.443 60.968 61.300 0.185 0.000 1.406 100 I CB 0.170 38.344 38.000 0.291 0.000 1.405 100 I HN -0.258 8.029 8.210 0.128 0.000 0.548 101 L N 6.725 128.052 121.223 0.173 0.000 2.439 101 L HA 0.225 4.840 4.340 0.459 0.000 0.270 101 L C -1.687 175.270 176.870 0.146 0.000 0.972 101 L CA -1.092 53.886 54.840 0.229 0.000 0.836 101 L CB 2.919 45.022 42.059 0.073 0.000 1.255 101 L HN 0.524 8.674 8.230 0.062 0.117 0.404 102 F N 2.228 122.286 119.950 0.180 0.000 2.384 102 F HA 0.227 4.930 4.527 0.105 -0.112 0.338 102 F C -0.399 175.455 175.800 0.091 0.000 1.103 102 F CA 0.293 58.364 58.000 0.118 0.000 1.157 102 F CB 1.848 40.907 39.000 0.097 0.000 1.167 102 F HN -0.408 8.298 8.300 0.677 0.000 0.529 103 L N -4.577 116.761 121.223 0.192 0.000 2.502 103 L HA 0.639 5.084 4.340 0.174 0.000 0.253 103 L C -1.846 175.085 176.870 0.103 0.000 1.070 103 L CA -1.883 53.042 54.840 0.141 0.000 0.871 103 L CB 3.484 45.601 42.059 0.097 0.000 1.487 103 L HN 0.633 8.953 8.230 0.150 0.000 0.408 104 D N -0.055 120.406 120.400 0.102 0.000 2.339 104 D HA 0.330 5.010 4.640 0.067 0.000 0.245 104 D C -1.633 174.720 176.300 0.090 0.000 1.115 104 D CA -0.477 53.578 54.000 0.092 0.000 0.917 104 D CB 0.653 41.522 40.800 0.116 0.000 1.192 104 D HN -0.363 8.087 8.370 0.134 0.000 0.428 105 P HA -0.084 4.383 4.420 0.079 0.000 0.257 105 P C -1.189 176.154 177.300 0.071 0.000 1.227 105 P CA 1.370 64.521 63.100 0.084 0.000 0.981 105 P CB -0.721 31.035 31.700 0.093 0.000 1.044 106 S N 1.714 117.449 115.700 0.059 0.000 2.733 106 S HA -0.056 4.443 4.470 0.047 0.000 0.102 106 S C -0.853 173.774 174.600 0.045 0.000 0.641 106 S CA 0.952 59.183 58.200 0.052 0.000 1.568 106 S CB 1.553 64.788 63.200 0.058 0.000 0.857 106 S HN -0.170 8.172 8.310 0.054 0.000 0.521 107 G N 2.307 111.135 108.800 0.047 0.000 2.327 107 G HA2 -0.350 3.627 3.960 0.028 0.000 0.159 107 G HA3 -0.350 3.628 3.960 0.030 0.000 0.159 107 G C -1.575 173.351 174.900 0.043 0.000 1.056 107 G CA 0.013 45.135 45.100 0.036 0.000 0.751 107 G HN -0.149 8.174 8.290 0.056 0.000 0.488 108 K N 0.977 121.419 120.400 0.070 0.000 2.499 108 K HA 0.296 4.652 4.320 0.060 0.000 0.215 108 K C -0.912 175.764 176.600 0.126 0.000 1.041 108 K CA -1.450 54.895 56.287 0.098 0.000 1.031 108 K CB 0.241 32.827 32.500 0.144 0.000 1.479 108 K HN -0.689 7.608 8.250 0.078 0.000 0.518 109 V N 6.266 126.207 119.914 0.045 0.000 2.720 109 V HA -0.360 3.811 4.120 0.085 0.000 0.307 109 V C -0.948 175.155 176.094 0.015 0.000 1.071 109 V CA 1.710 64.029 62.300 0.032 0.000 1.199 109 V CB 0.043 31.834 31.823 -0.053 0.000 0.900 109 V HN -0.235 8.131 8.190 0.009 -0.171 0.494 110 H N 7.951 127.060 119.070 0.066 0.000 3.029 110 H HA 0.348 4.935 4.556 0.051 0.000 0.358 110 H C -1.314 174.103 175.328 0.148 0.000 1.129 110 H CA -1.492 54.606 56.048 0.083 0.000 1.230 110 H CB 3.186 33.002 29.762 0.091 0.000 1.827 110 H HN -0.318 8.084 8.280 0.204 0.000 0.530 111 P HA 0.137 4.890 4.420 0.554 0.000 0.261 111 P C -1.034 176.448 177.300 0.304 0.000 1.650 111 P CA 0.506 63.827 63.100 0.369 0.000 0.846 111 P CB -0.996 30.875 31.700 0.285 0.000 1.758 112 E N -0.915 119.442 120.200 0.263 0.000 2.276 112 E HA -0.039 4.405 4.350 0.158 0.000 0.193 112 E C -0.395 176.245 176.600 0.066 0.000 0.983 112 E CA 0.812 57.311 56.400 0.165 0.000 0.861 112 E CB 1.107 30.906 29.700 0.165 0.000 0.817 112 E HN 0.289 8.686 8.360 0.301 0.144 0.485 113 I N 0.754 121.366 120.570 0.069 0.000 2.439 113 I HA 0.179 4.244 4.170 -0.174 0.000 0.285 113 I C -1.892 174.176 176.117 -0.082 0.000 1.021 113 I CA -1.723 59.513 61.300 -0.107 0.000 1.091 113 I CB 0.590 38.444 38.000 -0.244 0.000 1.242 113 I HN -0.770 7.556 8.210 0.192 0.000 0.439 114 I N 2.477 122.876 120.570 -0.285 0.000 3.617 114 I HA 0.340 4.358 4.170 -0.254 0.000 0.283 114 I C -1.877 174.044 176.117 -0.327 0.000 1.160 114 I CA -3.231 57.824 61.300 -0.409 0.000 1.084 114 I CB 2.327 39.850 38.000 -0.795 0.000 1.365 114 I HN 0.073 8.111 8.210 -0.287 0.000 0.494 115 N N 1.016 119.517 118.700 -0.331 0.000 2.801 115 N HA -0.005 4.666 4.740 -0.115 0.000 0.235 115 N C 0.754 176.181 175.510 -0.139 0.000 1.069 115 N CA -1.773 51.139 53.050 -0.231 0.000 0.946 115 N CB -1.121 37.055 38.487 -0.518 0.000 1.212 115 N HN 0.145 8.276 8.380 -0.415 0.000 0.509 116 E N 4.694 124.827 120.200 -0.112 0.000 2.273 116 E HA -0.376 3.923 4.350 -0.085 0.000 0.198 116 E C 0.837 177.423 176.600 -0.023 0.000 1.002 116 E CA 2.956 59.313 56.400 -0.072 0.000 0.828 116 E CB -0.127 29.532 29.700 -0.068 0.000 0.747 116 E HN 0.050 8.330 8.360 -0.134 0.000 0.491 117 N N -2.982 115.724 118.700 0.010 0.000 2.398 117 N HA -0.041 4.718 4.740 0.031 0.000 0.188 117 N C 0.225 175.768 175.510 0.056 0.000 1.122 117 N CA 0.370 53.446 53.050 0.044 0.000 0.866 117 N CB 0.667 39.200 38.487 0.078 0.000 0.970 117 N HN -0.541 7.956 8.380 0.017 -0.108 0.462 118 G N -0.567 108.252 108.800 0.031 0.000 2.489 118 G HA2 -0.005 3.998 3.960 0.071 0.000 0.271 118 G HA3 -0.005 3.993 3.960 0.020 -0.026 0.271 118 G C -0.941 174.010 174.900 0.085 0.000 1.427 118 G CA -0.813 44.318 45.100 0.051 0.000 1.057 118 G HN -0.156 7.947 8.290 -0.008 0.183 0.532 119 N N -1.685 117.106 118.700 0.152 0.000 2.399 119 N HA 0.071 4.884 4.740 0.123 0.000 0.250 119 N C -0.403 175.184 175.510 0.128 0.000 1.272 119 N CA -1.013 52.136 53.050 0.164 0.000 0.928 119 N CB -0.189 38.451 38.487 0.256 0.000 1.158 119 N HN 0.192 8.694 8.380 0.203 0.000 0.463 120 P HA 0.230 4.673 4.420 0.037 0.000 0.244 120 P C -1.452 175.874 177.300 0.043 0.000 1.632 120 P CA 0.653 63.785 63.100 0.054 0.000 0.944 120 P CB -0.242 31.482 31.700 0.038 0.000 1.569 121 S N -3.568 112.176 115.700 0.074 0.000 2.663 121 S HA 0.115 4.556 4.470 -0.049 0.000 0.215 121 S C -1.598 172.964 174.600 -0.063 0.000 0.758 121 S CA 0.321 58.514 58.200 -0.012 0.000 0.967 121 S CB 0.609 63.789 63.200 -0.032 0.000 1.586 121 S HN -0.154 8.126 8.310 0.145 0.117 0.506 122 Y N -0.822 119.507 120.300 0.049 0.000 2.594 122 Y HA -0.015 4.574 4.550 0.066 0.000 0.282 122 Y C -0.423 175.589 175.900 0.186 0.000 1.081 122 Y CA 1.280 59.457 58.100 0.128 0.000 1.025 122 Y CB 1.687 40.271 38.460 0.206 0.000 1.381 122 Y HN -0.551 7.824 8.280 0.160 0.000 0.550 123 K N -2.193 118.353 120.400 0.244 0.000 8.153 123 K HA -0.535 3.763 4.320 -0.037 0.000 0.389 123 K C 2.098 178.696 176.600 -0.003 0.000 0.556 123 K CA 2.569 58.856 56.287 0.000 0.000 1.356 123 K CB -2.168 30.195 32.500 -0.228 0.000 0.798 123 K HN -0.548 7.847 8.250 0.241 0.000 1.027 124 Y N -2.696 117.718 120.300 0.191 0.000 2.271 124 Y HA -0.363 4.173 4.550 -0.023 0.000 0.284 124 Y C 1.301 177.241 175.900 0.066 0.000 1.189 124 Y CA 1.549 59.741 58.100 0.153 0.000 1.229 124 Y CB 0.021 38.732 38.460 0.419 0.000 0.973 124 Y HN -0.487 7.727 8.280 -0.110 0.000 0.537 125 F N -1.233 118.876 119.950 0.265 0.000 2.578 125 F HA -0.221 4.348 4.527 0.070 0.000 0.376 125 F C -1.945 173.809 175.800 -0.077 0.000 1.085 125 F CA 0.388 58.434 58.000 0.076 0.000 1.260 125 F CB 0.566 39.535 39.000 -0.051 0.000 1.095 125 F HN -1.065 7.527 8.300 0.746 0.155 0.573 126 Y N 5.932 125.877 120.300 -0.591 0.000 2.468 126 Y HA 0.097 4.444 4.550 -0.339 0.000 0.342 126 Y C -0.962 174.460 175.900 -0.798 0.000 1.021 126 Y CA -0.902 56.892 58.100 -0.509 0.000 1.079 126 Y CB 3.327 41.639 38.460 -0.247 0.000 1.226 126 Y HN 0.037 8.027 8.280 -0.484 0.000 0.460 127 V N -3.865 115.895 119.914 -0.257 0.000 4.114 127 V HA 0.311 4.247 4.120 -0.307 0.000 0.505 127 V C -2.268 173.759 176.094 -0.110 0.000 1.609 127 V CA -0.612 61.522 62.300 -0.277 0.000 2.377 127 V CB -0.171 31.460 31.823 -0.321 0.000 0.852 127 V HN -0.016 8.173 8.190 -0.002 0.000 0.562 128 S N -0.495 115.155 115.700 -0.084 0.000 2.841 128 S HA 0.050 4.516 4.470 -0.007 0.000 0.283 128 S C -0.943 173.657 174.600 0.000 0.000 0.839 128 S CA 0.013 58.202 58.200 -0.019 0.000 0.843 128 S CB 1.547 64.752 63.200 0.007 0.000 1.059 128 S HN -0.598 7.634 8.310 -0.130 0.000 0.502 129 A N 5.865 128.746 122.820 0.101 0.000 2.067 129 A HA -0.156 4.344 4.320 0.300 0.000 0.217 129 A C 1.032 178.666 177.584 0.083 0.000 1.156 129 A CA 1.977 54.138 52.037 0.207 0.000 0.683 129 A CB -0.042 19.113 19.000 0.258 0.000 0.808 129 A HN 0.709 8.919 8.150 0.098 0.000 0.455 130 E N -1.653 118.576 120.200 0.048 0.000 2.085 130 E HA -0.387 3.981 4.350 0.029 0.000 0.194 130 E C 2.252 178.881 176.600 0.048 0.000 0.994 130 E CA 3.647 60.069 56.400 0.037 0.000 0.801 130 E CB -0.046 29.673 29.700 0.032 0.000 0.743 130 E HN -0.338 8.017 8.360 0.046 0.033 0.453 131 Q N -3.286 116.548 119.800 0.058 0.000 2.033 131 Q HA -0.110 4.540 4.340 0.101 -0.249 0.196 131 Q C 2.380 178.438 176.000 0.096 0.000 0.970 131 Q CA 2.450 58.319 55.803 0.111 0.000 0.828 131 Q CB 0.001 28.869 28.738 0.215 0.000 0.895 131 Q HN -0.643 7.655 8.270 0.047 0.000 0.440 132 V N -2.926 116.909 119.914 -0.131 0.000 2.660 132 V HA -0.226 3.772 4.120 -0.204 0.000 0.257 132 V C 1.632 177.774 176.094 0.079 0.000 1.088 132 V CA 2.917 65.052 62.300 -0.276 0.000 1.106 132 V CB -0.461 30.975 31.823 -0.645 0.000 0.686 132 V HN -0.739 7.322 8.190 -0.214 0.000 0.481 133 V N -0.867 119.103 119.914 0.093 0.000 2.649 133 V HA -0.107 4.104 4.120 0.153 0.000 0.248 133 V C 0.839 176.986 176.094 0.087 0.000 1.054 133 V CA 1.468 63.832 62.300 0.107 0.000 1.073 133 V CB 0.303 32.159 31.823 0.056 0.000 0.699 133 V HN -0.283 7.896 8.190 0.061 0.047 0.463 134 Q N 0.005 119.850 119.800 0.076 0.000 2.187 134 Q HA -0.139 4.222 4.340 0.035 0.000 0.199 134 Q C 2.642 178.670 176.000 0.047 0.000 0.957 134 Q CA 2.743 58.577 55.803 0.051 0.000 0.857 134 Q CB -0.550 28.213 28.738 0.043 0.000 0.929 134 Q HN -0.030 8.165 8.270 0.080 0.123 0.453 135 G N -0.910 107.948 108.800 0.097 0.000 2.484 135 G HA2 -0.187 3.749 3.960 -0.040 0.000 0.218 135 G HA3 -0.187 3.852 3.960 0.132 0.000 0.218 135 G C 0.680 175.652 174.900 0.120 0.000 1.130 135 G CA 1.410 46.549 45.100 0.066 0.000 0.784 135 G HN 0.444 8.816 8.290 0.137 0.000 0.543 136 M N 1.221 120.943 119.600 0.204 0.000 2.216 136 M HA -0.277 4.441 4.480 0.397 0.000 0.264 136 M C 1.433 177.701 176.300 -0.054 0.000 1.080 136 M CA 3.353 58.790 55.300 0.228 0.000 1.153 136 M CB 0.478 33.287 32.600 0.348 0.000 1.356 136 M HN -0.710 7.598 8.290 0.183 0.092 0.432 137 K N -3.649 116.750 120.400 -0.003 0.000 2.439 137 K HA -0.164 4.127 4.320 -0.048 0.000 0.197 137 K C 1.283 177.843 176.600 -0.066 0.000 1.041 137 K CA 2.496 58.762 56.287 -0.034 0.000 0.970 137 K CB -0.504 31.999 32.500 0.004 0.000 0.773 137 K HN 0.080 8.248 8.250 0.048 0.111 0.479 138 E N -0.395 119.758 120.200 -0.078 0.000 2.067 138 E HA -0.003 4.308 4.350 -0.065 0.000 0.194 138 E C 1.588 178.109 176.600 -0.132 0.000 0.950 138 E CA 2.145 58.493 56.400 -0.087 0.000 0.872 138 E CB 0.834 30.490 29.700 -0.074 0.000 0.877 138 E HN -0.467 7.692 8.360 -0.062 0.164 0.470 139 A N -0.636 122.076 122.820 -0.180 0.000 2.042 139 A HA -0.284 3.935 4.320 -0.168 0.000 0.222 139 A C 2.252 179.690 177.584 -0.243 0.000 1.167 139 A CA 2.992 54.903 52.037 -0.210 0.000 0.649 139 A CB -0.805 18.027 19.000 -0.280 0.000 0.809 139 A HN -0.296 7.748 8.150 -0.176 0.000 0.457 140 Q N -3.228 116.344 119.800 -0.381 0.000 2.364 140 Q HA -0.280 3.703 4.340 -0.596 0.000 0.209 140 Q C 0.927 176.818 176.000 -0.181 0.000 0.977 140 Q CA 2.359 57.888 55.803 -0.457 0.000 0.885 140 Q CB -0.808 27.605 28.738 -0.540 0.000 0.941 140 Q HN -0.401 7.608 8.270 -0.361 0.045 0.464 141 E N -1.734 118.398 120.200 -0.114 0.000 2.330 141 E HA -0.032 4.298 4.350 -0.034 0.000 0.200 141 E C 0.524 177.120 176.600 -0.007 0.000 0.922 141 E CA 0.752 57.125 56.400 -0.046 0.000 0.935 141 E CB 0.845 30.523 29.700 -0.037 0.000 0.917 141 E HN 0.196 8.294 8.360 -0.131 0.184 0.491 142 R N -3.914 116.586 120.500 -0.001 0.000 2.103 142 R HA 0.058 4.519 4.340 0.076 -0.076 0.212 142 R C 1.771 178.188 176.300 0.194 0.000 1.107 142 R CA 1.370 57.518 56.100 0.080 0.000 1.025 142 R CB 0.078 30.424 30.300 0.076 0.000 0.929 142 R HN -0.664 7.497 8.270 -0.043 0.083 0.456 143 L N -0.780 120.469 121.223 0.043 0.000 2.265 143 L HA -0.125 4.005 4.340 -0.349 0.000 0.215 143 L C -0.091 176.821 176.870 0.071 0.000 1.117 143 L CA 1.031 55.804 54.840 -0.111 0.000 0.782 143 L CB -0.082 41.836 42.059 -0.234 0.000 0.914 143 L HN -0.039 8.053 8.230 -0.043 0.113 0.441 144 T N -0.985 113.620 114.554 0.085 0.000 2.771 144 T HA 0.054 4.473 4.350 0.116 0.000 0.291 144 T C 0.334 175.107 174.700 0.122 0.000 0.954 144 T CA 0.354 62.514 62.100 0.099 0.000 1.045 144 T CB 0.337 69.237 68.868 0.053 0.000 0.917 144 T HN -0.791 7.429 8.240 0.043 0.046 0.484 145 G N 8.773 117.651 108.800 0.129 0.000 2.160 145 G HA2 -0.289 3.723 3.960 0.086 0.000 0.244 145 G HA3 -0.289 3.714 3.960 0.070 0.000 0.244 145 G C -0.778 174.181 174.900 0.100 0.000 1.022 145 G CA 0.088 45.246 45.100 0.097 0.000 0.741 145 G HN 0.659 9.030 8.290 0.136 0.000 0.508 146 D N -2.352 118.164 120.400 0.193 0.000 2.837 146 D HA -0.416 4.345 4.640 0.202 0.000 0.230 146 D C -0.445 175.811 176.300 -0.073 0.000 1.152 146 D CA 1.375 55.418 54.000 0.072 0.000 0.736 146 D CB -1.126 39.654 40.800 -0.034 0.000 1.084 146 D HN -0.089 8.425 8.370 0.285 0.027 0.429 147 A N -3.920 118.954 122.820 0.090 0.000 2.370 147 A HA -0.023 4.252 4.320 -0.077 0.000 0.238 147 A C -0.494 177.123 177.584 0.054 0.000 1.289 147 A CA 1.185 53.230 52.037 0.014 0.000 0.885 147 A CB 0.101 19.122 19.000 0.035 0.000 0.961 147 A HN -0.439 7.823 8.150 0.224 0.023 0.499 148 F N -3.526 116.399 119.950 -0.043 0.000 2.653 148 F HA 0.074 4.570 4.527 -0.051 0.000 0.288 148 F C -0.113 175.660 175.800 -0.044 0.000 1.121 148 F CA -1.552 56.422 58.000 -0.044 0.000 1.384 148 F CB -0.128 38.851 39.000 -0.035 0.000 1.115 148 F HN -0.848 7.303 8.300 -0.081 0.100 0.599 149 R N 2.167 122.107 120.500 -0.933 0.000 4.559 149 R HA -0.121 3.932 4.340 -0.477 0.000 0.177 149 R C -0.438 175.681 176.300 -0.301 0.000 1.875 149 R CA 0.686 56.405 56.100 -0.635 0.000 1.509 149 R CB -1.938 27.923 30.300 -0.731 0.000 1.395 149 R HN -0.132 7.340 8.270 -1.329 0.000 0.830 150 K N -1.570 118.724 120.400 -0.177 0.000 10.248 150 K HA -0.449 3.822 4.320 -0.081 0.000 0.479 150 K C 0.030 176.536 176.600 -0.156 0.000 0.461 150 K CA 3.104 59.318 56.287 -0.121 0.000 1.712 150 K CB -1.092 31.351 32.500 -0.094 0.000 0.800 150 K HN 0.719 8.822 8.250 -0.134 0.067 1.182 151 K N -2.747 117.533 120.400 -0.200 0.000 3.037 151 K HA 0.072 4.190 4.320 -0.338 0.000 0.267 151 K C -0.931 175.395 176.600 -0.456 0.000 2.485 151 K CA 0.343 56.430 56.287 -0.334 0.000 1.453 151 K CB 1.685 34.014 32.500 -0.284 0.000 2.739 151 K HN 0.068 8.202 8.250 -0.173 0.012 0.418 152 H N -2.213 116.818 119.070 -0.064 0.000 2.771 152 H HA 0.225 4.742 4.556 -0.064 0.000 0.344 152 H C 0.100 175.392 175.328 -0.060 0.000 1.260 152 H CA -0.879 55.135 56.048 -0.058 0.000 1.276 152 H CB 1.527 31.264 29.762 -0.040 0.000 1.881 152 H HN -0.260 7.970 8.280 -0.083 0.000 0.615 153 L N -4.107 117.179 121.223 0.105 0.000 2.547 153 L HA 0.403 4.748 4.340 0.010 0.000 0.218 153 L C 0.409 177.293 176.870 0.023 0.000 1.048 153 L CA 1.056 55.914 54.840 0.030 0.000 0.859 153 L CB 0.886 42.949 42.059 0.006 0.000 1.128 153 L HN 0.283 8.602 8.230 0.149 0.000 0.483 154 E N -2.006 118.206 120.200 0.020 0.000 2.439 154 E HA 0.247 4.594 4.350 -0.004 0.000 0.279 154 E C -1.542 175.032 176.600 -0.043 0.000 1.077 154 E CA -0.404 55.990 56.400 -0.008 0.000 0.849 154 E CB 3.088 32.781 29.700 -0.011 0.000 1.408 154 E HN -0.338 8.042 8.360 0.034 0.000 0.457 155 D N -0.966 119.405 120.400 -0.048 0.000 1.895 155 D HA -0.069 4.524 4.640 -0.077 0.000 0.313 155 D C -1.236 175.034 176.300 -0.048 0.000 1.403 155 D CA 0.739 54.697 54.000 -0.071 0.000 0.997 155 D CB 0.850 41.582 40.800 -0.113 0.000 2.880 155 D HN 0.090 8.441 8.370 -0.032 0.000 0.244 156 E N 0.642 120.820 120.200 -0.038 0.000 7.284 156 E HA -0.118 4.218 4.350 -0.023 0.000 0.335 156 E C -0.778 175.804 176.600 -0.029 0.000 0.856 156 E CA 0.317 56.701 56.400 -0.028 0.000 1.267 156 E CB -0.166 29.521 29.700 -0.022 0.000 0.931 156 E HN -0.048 8.289 8.360 -0.038 0.000 0.275 157 L N 0.000 121.207 121.223 -0.026 0.000 2.949 157 L HA 0.000 4.327 4.340 -0.022 0.000 0.249 157 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 157 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 157 L HN 0.000 8.216 8.230 -0.023 0.000 0.502