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 2h3q_1_A DATA FIRST_RESID 2 DATA SEQUENCE GARASVLSGG ELDKWEKIRL RPGGKKQYKL KHIVWASREL ERFAVNPGLL DATA SEQUENCE ETSEGCRQIL GQLQPSLQTG SEELRSLYNT IAVLYCVHQR IDVKDTKEAL DATA SEQUENCE DKIEEEQNKS KKKAQQAAAD TGNNSQVSQN Y 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 2 G C 0.000 174.891 174.900 -0.015 0.000 0.946 2 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 3 A N 0.096 122.906 122.820 -0.017 0.000 2.378 3 A HA 0.371 4.678 4.320 -0.021 0.000 0.293 3 A C -0.577 176.990 177.584 -0.028 0.000 1.250 3 A CA -0.643 51.382 52.037 -0.021 0.000 0.915 3 A CB 1.351 20.340 19.000 -0.018 0.000 1.402 3 A HN 0.093 8.234 8.150 -0.015 0.000 0.502 4 R N -0.016 120.464 120.500 -0.034 0.000 2.360 4 R HA 0.291 4.600 4.340 -0.052 0.000 0.318 4 R C -1.553 174.721 176.300 -0.043 0.000 0.950 4 R CA 0.113 56.185 56.100 -0.047 0.000 0.837 4 R CB 0.345 30.610 30.300 -0.057 0.000 1.165 4 R HN 0.277 8.529 8.270 -0.030 0.000 0.458 5 A N 2.477 125.271 122.820 -0.044 0.000 2.604 5 A HA 0.259 4.557 4.320 -0.038 0.000 0.295 5 A C -1.947 175.613 177.584 -0.040 0.000 1.067 5 A CA -0.111 51.904 52.037 -0.037 0.000 0.683 5 A CB 2.002 20.986 19.000 -0.027 0.000 1.281 5 A HN 0.199 8.320 8.150 -0.047 0.000 0.407 6 S N -0.660 115.018 115.700 -0.037 0.000 3.460 6 S HA -0.241 4.208 4.470 -0.035 0.000 0.637 6 S C -0.636 173.937 174.600 -0.045 0.000 2.505 6 S CA 0.453 58.630 58.200 -0.039 0.000 2.686 6 S CB -0.552 62.626 63.200 -0.037 0.000 0.330 6 S HN 0.155 8.446 8.310 -0.033 0.000 1.795 7 V N -0.003 119.881 119.914 -0.050 0.000 2.326 7 V HA -0.108 4.006 4.120 -0.011 0.000 0.237 7 V C 0.267 176.363 176.094 0.003 0.000 1.044 7 V CA 1.756 64.034 62.300 -0.036 0.000 1.035 7 V CB 0.327 32.093 31.823 -0.094 0.000 0.675 7 V HN -0.049 8.105 8.190 -0.060 0.000 0.470 8 L N -2.985 118.185 121.223 -0.088 0.000 2.305 8 L HA 0.293 4.886 4.340 0.036 -0.231 0.284 8 L C -0.095 176.748 176.870 -0.046 0.000 1.013 8 L CA -1.768 53.027 54.840 -0.075 0.000 0.819 8 L CB 1.090 42.999 42.059 -0.250 0.000 1.227 8 L HN -0.626 7.521 8.230 -0.139 0.000 0.417 9 S N 3.998 119.695 115.700 -0.006 0.000 2.625 9 S HA -0.007 4.454 4.470 -0.014 0.000 0.258 9 S C 1.492 176.093 174.600 0.001 0.000 1.256 9 S CA -0.601 57.595 58.200 -0.005 0.000 0.983 9 S CB 1.910 65.111 63.200 0.002 0.000 1.032 9 S HN 0.195 8.855 8.310 0.023 -0.336 0.572 10 G N 0.077 108.881 108.800 0.006 0.000 2.491 10 G HA2 -0.292 3.677 3.960 0.015 0.000 0.218 10 G HA3 -0.292 3.675 3.960 0.012 0.000 0.218 10 G C 1.386 176.301 174.900 0.025 0.000 1.180 10 G CA 1.867 46.975 45.100 0.014 0.000 0.774 10 G HN 0.434 8.726 8.290 0.002 0.000 0.562 11 G N 1.074 109.888 108.800 0.023 0.000 2.421 11 G HA2 -0.310 3.668 3.960 0.029 0.000 0.216 11 G HA3 -0.310 3.664 3.960 0.024 0.000 0.216 11 G C 1.207 176.132 174.900 0.042 0.000 1.171 11 G CA 1.365 46.483 45.100 0.029 0.000 0.775 11 G HN -0.532 7.768 8.290 0.017 0.000 0.543 12 E N 1.967 122.191 120.200 0.040 0.000 2.085 12 E HA -0.448 3.936 4.350 0.056 0.000 0.194 12 E C 2.142 178.798 176.600 0.093 0.000 0.994 12 E CA 2.524 58.955 56.400 0.051 0.000 0.801 12 E CB -0.265 29.452 29.700 0.029 0.000 0.743 12 E HN -0.846 7.533 8.360 0.032 0.000 0.453 13 L N -0.339 120.922 121.223 0.065 0.000 2.079 13 L HA -0.424 3.986 4.340 0.117 0.000 0.210 13 L C 1.459 178.432 176.870 0.173 0.000 1.081 13 L CA 3.027 57.932 54.840 0.107 0.000 0.752 13 L CB -0.117 41.972 42.059 0.049 0.000 0.896 13 L HN 0.450 8.586 8.230 0.033 0.114 0.433 14 D N -0.613 119.854 120.400 0.111 0.000 2.077 14 D HA -0.296 4.399 4.640 0.092 0.000 0.193 14 D C 2.456 178.819 176.300 0.105 0.000 0.989 14 D CA 3.293 57.349 54.000 0.094 0.000 0.831 14 D CB -0.144 40.692 40.800 0.059 0.000 0.979 14 D HN -0.600 7.705 8.370 0.082 0.114 0.449 15 K N -0.401 120.057 120.400 0.098 0.000 2.097 15 K HA -0.275 4.073 4.320 0.048 0.000 0.206 15 K C 2.266 178.927 176.600 0.101 0.000 1.049 15 K CA 2.935 59.268 56.287 0.076 0.000 0.933 15 K CB -0.092 32.440 32.500 0.053 0.000 0.717 15 K HN -0.816 7.487 8.250 0.088 0.000 0.442 16 W N -0.004 121.277 121.300 -0.031 0.000 2.333 16 W HA -0.425 4.171 4.660 -0.107 0.000 0.316 16 W C 0.873 177.422 176.519 0.050 0.000 1.215 16 W CA 3.418 60.738 57.345 -0.042 0.000 1.278 16 W CB 0.086 29.517 29.460 -0.047 0.000 1.154 16 W HN 0.250 8.591 8.180 0.293 0.015 0.486 17 E N -3.566 116.746 120.200 0.187 0.000 2.204 17 E HA -0.310 4.344 4.350 0.087 -0.252 0.195 17 E C 2.318 178.925 176.600 0.012 0.000 0.990 17 E CA 2.435 58.895 56.400 0.100 0.000 0.821 17 E CB -0.288 29.500 29.700 0.146 0.000 0.750 17 E HN -0.595 7.951 8.360 0.309 0.000 0.477 18 K N -1.232 119.172 120.400 0.006 0.000 2.044 18 K HA -0.162 4.157 4.320 -0.000 0.000 0.204 18 K C 0.619 177.198 176.600 -0.036 0.000 1.049 18 K CA 1.873 58.155 56.287 -0.008 0.000 0.945 18 K CB 0.590 33.092 32.500 0.003 0.000 0.724 18 K HN -0.887 7.225 8.250 0.034 0.158 0.440 19 I N -1.169 119.355 120.570 -0.077 0.000 2.880 19 I HA -0.343 4.012 4.170 -0.050 -0.215 0.296 19 I C -0.431 175.707 176.117 0.035 0.000 1.220 19 I CA 2.397 63.654 61.300 -0.072 0.000 1.435 19 I CB -0.198 37.667 38.000 -0.226 0.000 1.339 19 I HN -0.285 7.868 8.210 -0.094 0.000 0.583 20 R N 3.964 124.476 120.500 0.020 0.000 2.604 20 R HA 0.226 4.479 4.340 -0.145 0.000 0.287 20 R C 0.849 177.064 176.300 -0.141 0.000 0.970 20 R CA -1.206 54.846 56.100 -0.080 0.000 0.946 20 R CB 1.372 31.617 30.300 -0.090 0.000 1.127 20 R HN -0.012 8.152 8.270 -0.002 0.105 0.473 21 L N -0.499 120.423 121.223 -0.502 0.000 2.127 21 L HA -0.266 3.657 4.340 -0.696 0.000 0.211 21 L C 0.246 176.981 176.870 -0.224 0.000 1.089 21 L CA 2.479 56.971 54.840 -0.580 0.000 0.757 21 L CB 0.213 41.838 42.059 -0.723 0.000 0.899 21 L HN -0.353 7.546 8.230 -0.551 0.000 0.434 22 R N -6.593 113.805 120.500 -0.170 0.000 2.774 22 R HA 0.284 4.578 4.340 -0.076 0.000 0.272 22 R C -1.797 174.458 176.300 -0.075 0.000 1.000 22 R CA -2.321 53.718 56.100 -0.102 0.000 0.906 22 R CB 2.636 32.873 30.300 -0.105 0.000 1.227 22 R HN -0.675 7.455 8.270 -0.192 0.025 0.468 23 P HA 0.035 4.574 4.420 -0.041 -0.143 0.219 23 P C -0.150 177.123 177.300 -0.046 0.000 1.150 23 P CA 1.179 64.252 63.100 -0.044 0.000 0.814 23 P CB 0.654 32.332 31.700 -0.038 0.000 0.787 24 G N -2.325 106.446 108.800 -0.049 0.000 3.936 24 G HA2 0.155 4.091 3.960 -0.040 0.000 0.296 24 G HA3 0.155 4.090 3.960 -0.041 0.000 0.296 24 G C -0.459 174.409 174.900 -0.053 0.000 1.121 24 G CA -0.809 44.264 45.100 -0.045 0.000 0.899 24 G HN -0.353 7.906 8.290 -0.052 0.000 0.542 25 G N -1.285 107.476 108.800 -0.066 0.000 2.667 25 G HA2 0.375 4.294 3.960 -0.068 0.000 0.310 25 G HA3 0.375 4.275 3.960 -0.099 0.000 0.310 25 G C -1.249 173.608 174.900 -0.071 0.000 1.259 25 G CA -0.737 44.316 45.100 -0.077 0.000 1.019 25 G HN -0.870 7.306 8.290 -0.068 0.073 0.496 26 K N -0.997 119.360 120.400 -0.073 0.000 2.676 26 K HA 0.175 4.462 4.320 -0.055 0.000 0.205 26 K C -0.544 176.015 176.600 -0.069 0.000 1.084 26 K CA -0.415 55.836 56.287 -0.060 0.000 1.057 26 K CB 0.362 32.835 32.500 -0.044 0.000 0.791 26 K HN 0.307 8.510 8.250 -0.078 0.000 0.484 27 K N 1.827 122.166 120.400 -0.101 0.000 2.530 27 K HA 0.221 4.498 4.320 -0.072 0.000 0.230 27 K C -0.795 175.712 176.600 -0.155 0.000 1.002 27 K CA -1.217 55.004 56.287 -0.110 0.000 1.014 27 K CB -0.170 32.254 32.500 -0.126 0.000 1.286 27 K HN -0.245 7.871 8.250 -0.120 0.062 0.480 28 Q N 3.435 123.175 119.800 -0.099 0.000 2.793 28 Q HA -0.268 3.995 4.340 -0.128 0.000 0.220 28 Q C -0.095 175.841 176.000 -0.106 0.000 1.123 28 Q CA 0.909 56.653 55.803 -0.099 0.000 1.073 28 Q CB 0.588 29.304 28.738 -0.037 0.000 1.315 28 Q HN 0.258 8.489 8.270 -0.065 0.000 0.619 29 Y N -0.995 119.201 120.300 -0.174 0.000 2.301 29 Y HA -0.109 4.542 4.550 0.168 0.000 0.325 29 Y C -0.845 175.046 175.900 -0.015 0.000 1.203 29 Y CA 1.854 59.847 58.100 -0.179 0.000 1.255 29 Y CB 1.495 39.356 38.460 -0.999 0.000 1.232 29 Y HN 0.053 8.315 8.280 -0.029 0.000 0.501 30 K N 0.400 121.031 120.400 0.384 0.000 2.522 30 K HA 0.324 4.871 4.320 0.378 0.000 0.275 30 K C 0.501 177.339 176.600 0.397 0.000 1.006 30 K CA -1.568 54.879 56.287 0.266 0.000 0.890 30 K CB 3.596 36.063 32.500 -0.054 0.000 1.475 30 K HN 0.252 8.929 8.250 0.711 0.000 0.441 31 L N 3.108 124.477 121.223 0.244 0.000 2.129 31 L HA -0.454 3.946 4.340 0.101 0.000 0.212 31 L C 1.361 178.289 176.870 0.097 0.000 1.087 31 L CA 3.450 58.367 54.840 0.129 0.000 0.757 31 L CB -0.501 41.588 42.059 0.050 0.000 0.896 31 L HN 0.579 8.925 8.230 0.193 0.000 0.434 32 K N -1.482 118.910 120.400 -0.014 0.000 2.113 32 K HA -0.371 3.984 4.320 0.059 0.000 0.208 32 K C 2.260 178.933 176.600 0.122 0.000 1.047 32 K CA 3.448 59.722 56.287 -0.022 0.000 0.928 32 K CB -0.610 31.794 32.500 -0.160 0.000 0.716 32 K HN 0.391 8.573 8.250 -0.063 0.030 0.446 33 H N -1.901 117.367 119.070 0.329 0.000 2.436 33 H HA -0.178 4.550 4.556 0.287 0.000 0.294 33 H C 2.201 177.805 175.328 0.460 0.000 1.048 33 H CA 3.148 59.437 56.048 0.400 0.000 1.353 33 H CB 0.260 30.334 29.762 0.520 0.000 1.414 33 H HN -0.207 7.837 8.280 -0.185 0.125 0.536 34 I N -0.265 120.562 120.570 0.429 0.000 2.315 34 I HA -0.407 3.852 4.170 0.148 0.000 0.248 34 I C 1.576 177.781 176.117 0.148 0.000 1.117 34 I CA 3.343 64.727 61.300 0.140 0.000 1.404 34 I CB -0.349 37.534 38.000 -0.195 0.000 1.071 34 I HN -0.876 7.487 8.210 0.418 0.097 0.419 35 V N -0.956 119.059 119.914 0.168 0.000 2.535 35 V HA -0.373 3.792 4.120 0.075 0.000 0.246 35 V C 1.225 177.432 176.094 0.188 0.000 1.045 35 V CA 4.596 66.975 62.300 0.131 0.000 1.058 35 V CB -0.246 31.637 31.823 0.099 0.000 0.689 35 V HN 0.073 8.373 8.190 0.182 0.000 0.461 36 W N 1.093 122.450 121.300 0.095 0.000 2.350 36 W HA -0.467 4.241 4.660 0.080 0.000 0.289 36 W C 0.897 177.471 176.519 0.092 0.000 1.215 36 W CA 4.241 61.648 57.345 0.102 0.000 1.236 36 W CB 0.071 29.618 29.460 0.144 0.000 1.130 36 W HN -0.180 8.272 8.180 0.453 0.000 0.541 37 A N -2.841 120.225 122.820 0.411 0.000 1.975 37 A HA -0.314 3.967 4.320 -0.065 0.000 0.215 37 A C 1.405 178.983 177.584 -0.010 0.000 1.170 37 A CA 2.255 54.406 52.037 0.191 0.000 0.656 37 A CB -0.598 18.629 19.000 0.378 0.000 0.821 37 A HN -0.388 8.055 8.150 0.521 0.020 0.449 38 S N -0.621 115.096 115.700 0.029 0.000 2.382 38 S HA -0.400 4.070 4.470 0.000 0.000 0.228 38 S C 2.104 176.676 174.600 -0.047 0.000 1.027 38 S CA 3.843 62.040 58.200 -0.004 0.000 0.991 38 S CB -0.081 63.125 63.200 0.011 0.000 0.823 38 S HN -0.595 7.674 8.310 0.093 0.097 0.469 39 R N -1.331 119.113 120.500 -0.093 0.000 2.161 39 R HA -0.141 4.160 4.340 -0.065 0.000 0.213 39 R C 1.734 177.938 176.300 -0.160 0.000 1.055 39 R CA 2.584 58.616 56.100 -0.114 0.000 0.996 39 R CB 0.218 30.443 30.300 -0.124 0.000 0.901 39 R HN -0.396 7.804 8.270 -0.092 0.015 0.456 40 E N -0.211 119.819 120.200 -0.283 0.000 2.230 40 E HA -0.122 4.115 4.350 -0.188 0.000 0.192 40 E C 1.878 178.422 176.600 -0.093 0.000 0.987 40 E CA 2.014 58.245 56.400 -0.283 0.000 0.841 40 E CB -0.103 29.200 29.700 -0.662 0.000 0.783 40 E HN -0.622 7.403 8.360 -0.336 0.134 0.481 41 L N -0.770 120.397 121.223 -0.094 0.000 2.027 41 L HA -0.334 3.957 4.340 -0.082 0.000 0.206 41 L C 1.507 178.421 176.870 0.072 0.000 1.074 41 L CA 3.063 57.887 54.840 -0.027 0.000 0.745 41 L CB 0.052 42.096 42.059 -0.025 0.000 0.898 41 L HN 0.170 8.303 8.230 -0.118 0.026 0.433 42 E N -1.374 118.848 120.200 0.037 0.000 2.209 42 E HA -0.382 4.054 4.350 0.043 -0.060 0.196 42 E C 2.826 179.466 176.600 0.068 0.000 0.993 42 E CA 2.638 59.063 56.400 0.042 0.000 0.819 42 E CB -0.425 29.282 29.700 0.011 0.000 0.745 42 E HN -0.696 7.665 8.360 0.001 0.000 0.477 43 R N -2.070 118.496 120.500 0.110 0.000 2.148 43 R HA -0.184 4.170 4.340 0.024 0.000 0.223 43 R C 1.236 177.593 176.300 0.094 0.000 1.088 43 R CA 2.215 58.375 56.100 0.099 0.000 0.985 43 R CB 0.175 30.548 30.300 0.121 0.000 0.880 43 R HN -0.366 7.826 8.270 0.108 0.143 0.451 44 F N -1.401 118.530 119.950 -0.031 0.000 2.713 44 F HA 0.090 4.609 4.527 -0.015 0.000 0.294 44 F C -0.921 174.873 175.800 -0.010 0.000 1.152 44 F CA -0.943 57.047 58.000 -0.016 0.000 1.385 44 F CB -0.780 38.216 39.000 -0.008 0.000 0.981 44 F HN -0.411 8.005 8.300 0.459 0.159 0.514 45 A N -3.274 119.608 122.820 0.104 0.000 2.847 45 A HA -0.374 3.967 4.320 0.036 0.000 0.263 45 A C -1.574 176.052 177.584 0.071 0.000 1.391 45 A CA 1.182 53.254 52.037 0.060 0.000 0.866 45 A CB -1.903 17.119 19.000 0.036 0.000 1.057 45 A HN -0.349 7.743 8.150 0.080 0.105 0.673 46 V N -0.423 119.547 119.914 0.092 0.000 2.350 46 V HA 0.067 4.218 4.120 0.051 0.000 0.285 46 V C -1.026 175.093 176.094 0.042 0.000 1.014 46 V CA -2.071 60.267 62.300 0.065 0.000 0.831 46 V CB 0.863 32.728 31.823 0.070 0.000 1.000 46 V HN -0.544 7.676 8.190 0.125 0.045 0.433 47 N N 8.590 127.307 118.700 0.027 0.000 2.454 47 N HA 0.018 4.767 4.740 0.015 0.000 0.254 47 N C -0.165 175.353 175.510 0.012 0.000 1.228 47 N CA -0.088 52.972 53.050 0.016 0.000 0.900 47 N CB -0.445 38.049 38.487 0.010 0.000 1.089 47 N HN 0.412 8.808 8.380 0.026 0.000 0.449 48 P HA -0.048 4.377 4.420 0.008 0.000 0.234 48 P C 0.777 178.079 177.300 0.003 0.000 1.167 48 P CA 1.550 64.653 63.100 0.004 0.000 0.763 48 P CB 0.078 31.777 31.700 -0.001 0.000 0.835 49 G N -1.070 107.730 108.800 -0.000 0.000 2.509 49 G HA2 -0.138 3.814 3.960 -0.012 0.000 0.218 49 G HA3 -0.138 3.817 3.960 -0.008 0.000 0.218 49 G C 0.983 175.880 174.900 -0.006 0.000 1.124 49 G CA 1.112 46.208 45.100 -0.007 0.000 0.776 49 G HN 0.386 8.604 8.290 0.001 0.073 0.547 50 L N -0.344 120.883 121.223 0.007 0.000 2.313 50 L HA -0.152 4.192 4.340 0.007 0.000 0.214 50 L C 1.821 178.713 176.870 0.037 0.000 1.119 50 L CA 1.117 55.967 54.840 0.016 0.000 0.809 50 L CB -0.210 41.863 42.059 0.022 0.000 0.933 50 L HN -0.692 7.493 8.230 0.010 0.051 0.449 51 L N -3.102 118.145 121.223 0.041 0.000 2.191 51 L HA -0.251 4.151 4.340 0.103 0.000 0.212 51 L C 0.596 177.543 176.870 0.128 0.000 1.103 51 L CA 2.408 57.295 54.840 0.078 0.000 0.769 51 L CB 0.078 42.163 42.059 0.044 0.000 0.908 51 L HN -0.549 7.554 8.230 0.025 0.142 0.438 52 E N -6.628 113.583 120.200 0.018 0.000 2.394 52 E HA 0.091 4.410 4.350 -0.052 0.000 0.191 52 E C -1.113 175.326 176.600 -0.268 0.000 1.044 52 E CA -1.273 55.066 56.400 -0.101 0.000 0.939 52 E CB -0.711 28.940 29.700 -0.082 0.000 1.089 52 E HN -0.623 7.703 8.360 0.000 0.035 0.456 53 T N -4.962 109.491 114.554 -0.169 0.000 2.937 53 T HA 0.330 4.545 4.350 -0.225 0.000 0.297 53 T C 0.804 175.494 174.700 -0.016 0.000 0.991 53 T CA -2.476 59.541 62.100 -0.138 0.000 0.990 53 T CB 2.831 71.671 68.868 -0.047 0.000 0.991 53 T HN -0.502 7.539 8.240 -0.029 0.182 0.440 54 S N 5.837 121.515 115.700 -0.037 0.000 2.440 54 S HA -0.416 4.225 4.470 0.286 0.000 0.238 54 S C 1.383 176.120 174.600 0.228 0.000 1.010 54 S CA 3.309 61.596 58.200 0.145 0.000 0.972 54 S CB -0.316 62.919 63.200 0.058 0.000 0.774 54 S HN 0.640 8.864 8.310 -0.144 0.000 0.501 55 E N 1.098 121.368 120.200 0.117 0.000 2.060 55 E HA -0.040 4.390 4.350 0.134 0.000 0.189 55 E C 1.914 178.560 176.600 0.077 0.000 0.974 55 E CA 1.716 58.176 56.400 0.100 0.000 0.808 55 E CB -0.390 29.340 29.700 0.050 0.000 0.768 55 E HN 0.149 8.499 8.360 0.055 0.043 0.453 56 G N -0.200 108.636 108.800 0.060 0.000 2.446 56 G HA2 -0.347 3.629 3.960 0.026 0.000 0.217 56 G HA3 -0.347 3.743 3.960 0.038 -0.108 0.217 56 G C 1.113 176.038 174.900 0.042 0.000 1.168 56 G CA 2.237 47.362 45.100 0.042 0.000 0.771 56 G HN -0.171 8.149 8.290 0.049 0.000 0.551 57 C N 0.040 119.400 119.300 0.101 0.000 2.403 57 C HA -0.450 4.041 4.460 0.052 0.000 0.277 57 C C 1.895 176.807 174.990 -0.129 0.000 1.248 57 C CA 4.740 63.808 59.018 0.083 0.000 1.762 57 C CB -0.022 27.897 27.740 0.297 0.000 2.014 57 C HN -0.069 8.251 8.230 0.150 0.000 0.486 58 R N -1.226 119.165 120.500 -0.183 0.000 2.092 58 R HA -0.319 3.526 4.340 -0.825 0.000 0.231 58 R C 2.052 178.240 176.300 -0.186 0.000 1.119 58 R CA 3.096 58.952 56.100 -0.407 0.000 0.970 58 R CB -0.269 29.901 30.300 -0.217 0.000 0.864 58 R HN -0.634 7.535 8.270 0.022 0.115 0.440 59 Q N -0.375 119.380 119.800 -0.074 0.000 2.079 59 Q HA -0.293 4.030 4.340 -0.029 0.000 0.200 59 Q C 2.499 178.488 176.000 -0.018 0.000 0.974 59 Q CA 3.133 58.918 55.803 -0.030 0.000 0.840 59 Q CB 0.056 28.793 28.738 -0.003 0.000 0.898 59 Q HN -0.617 7.532 8.270 -0.044 0.094 0.430 60 I N -0.549 120.010 120.570 -0.018 0.000 2.264 60 I HA -0.500 3.681 4.170 0.018 0.000 0.248 60 I C 2.040 178.172 176.117 0.026 0.000 1.111 60 I CA 3.900 65.202 61.300 0.003 0.000 1.382 60 I CB -0.093 37.907 38.000 0.000 0.000 1.060 60 I HN 0.255 8.451 8.210 -0.023 0.000 0.418 61 L N -3.112 118.103 121.223 -0.013 0.000 2.217 61 L HA -0.242 4.238 4.340 0.232 0.000 0.211 61 L C 2.143 179.109 176.870 0.160 0.000 1.107 61 L CA 2.371 57.263 54.840 0.087 0.000 0.783 61 L CB -0.881 41.089 42.059 -0.148 0.000 0.919 61 L HN -0.548 7.616 8.230 -0.088 0.014 0.442 62 G N -2.008 106.821 108.800 0.048 0.000 2.422 62 G HA2 -0.244 3.746 3.960 0.049 0.000 0.218 62 G HA3 -0.244 3.727 3.960 0.018 0.000 0.218 62 G C 0.506 175.434 174.900 0.046 0.000 1.140 62 G CA 1.724 46.849 45.100 0.042 0.000 0.775 62 G HN -0.201 7.931 8.290 0.001 0.159 0.545 63 Q N -1.224 118.608 119.800 0.053 0.000 2.302 63 Q HA -0.081 4.283 4.340 0.040 0.000 0.202 63 Q C 1.190 177.217 176.000 0.045 0.000 0.936 63 Q CA 1.890 57.723 55.803 0.050 0.000 0.886 63 Q CB 0.685 29.461 28.738 0.062 0.000 0.986 63 Q HN -0.603 7.678 8.270 0.054 0.021 0.487 64 L N -1.874 119.387 121.223 0.063 0.000 2.307 64 L HA -0.107 4.230 4.340 -0.004 0.000 0.211 64 L C 1.596 178.360 176.870 -0.177 0.000 1.099 64 L CA 1.600 56.445 54.840 0.008 0.000 0.816 64 L CB 0.004 42.160 42.059 0.162 0.000 0.952 64 L HN -0.663 7.532 8.230 0.108 0.100 0.455 65 Q N -0.007 119.732 119.800 -0.103 0.000 1.985 65 Q HA -0.302 3.745 4.340 -0.489 0.000 0.207 65 Q C 0.772 176.674 176.000 -0.163 0.000 0.996 65 Q CA 5.380 61.066 55.803 -0.194 0.000 0.851 65 Q CB -1.838 26.901 28.738 0.001 0.000 0.921 65 Q HN 0.106 8.412 8.270 0.059 0.000 0.418 66 P HA -0.040 4.349 4.420 -0.052 0.000 0.226 66 P C 0.367 177.636 177.300 -0.052 0.000 1.153 66 P CA 1.986 65.056 63.100 -0.050 0.000 0.777 66 P CB -0.323 31.366 31.700 -0.018 0.000 0.794 67 S N -2.029 113.635 115.700 -0.061 0.000 2.446 67 S HA -0.102 4.361 4.470 -0.011 0.000 0.225 67 S C 1.877 176.437 174.600 -0.067 0.000 1.016 67 S CA 2.110 60.289 58.200 -0.035 0.000 0.943 67 S CB 0.046 63.249 63.200 0.004 0.000 0.786 67 S HN -0.533 7.561 8.310 -0.075 0.171 0.508 68 L N 0.842 121.976 121.223 -0.149 0.000 2.129 68 L HA -0.432 3.821 4.340 -0.144 0.000 0.212 68 L C 2.116 178.930 176.870 -0.093 0.000 1.087 68 L CA 3.407 58.147 54.840 -0.168 0.000 0.757 68 L CB -0.444 41.434 42.059 -0.302 0.000 0.896 68 L HN 0.030 8.009 8.230 -0.201 0.131 0.434 69 Q N -1.036 118.719 119.800 -0.075 0.000 2.045 69 Q HA -0.246 4.067 4.340 -0.046 0.000 0.206 69 Q C 0.817 176.801 176.000 -0.027 0.000 0.991 69 Q CA 2.667 58.443 55.803 -0.045 0.000 0.851 69 Q CB 0.198 28.916 28.738 -0.035 0.000 0.911 69 Q HN 0.256 8.451 8.270 -0.085 0.023 0.418 70 T N -5.693 108.851 114.554 -0.018 0.000 3.374 70 T HA 0.227 4.575 4.350 -0.003 0.000 0.267 70 T C -0.897 173.809 174.700 0.010 0.000 0.996 70 T CA -1.166 60.933 62.100 -0.002 0.000 0.977 70 T CB 0.540 69.410 68.868 0.003 0.000 1.149 70 T HN -0.509 7.718 8.240 -0.021 0.000 0.517 71 G N 1.285 110.087 108.800 0.004 0.000 2.400 71 G HA2 0.213 4.202 3.960 0.048 0.000 0.333 71 G HA3 0.213 4.217 3.960 0.014 -0.036 0.333 71 G C -0.793 174.126 174.900 0.033 0.000 1.143 71 G CA -0.990 44.125 45.100 0.025 0.000 0.914 71 G HN -0.740 7.392 8.290 -0.014 0.149 0.480 72 S N 1.056 116.791 115.700 0.059 0.000 2.666 72 S HA 0.198 4.694 4.470 0.043 0.000 0.279 72 S C 1.136 175.779 174.600 0.072 0.000 1.149 72 S CA -0.799 57.437 58.200 0.061 0.000 1.020 72 S CB 1.637 64.881 63.200 0.073 0.000 1.127 72 S HN -0.078 8.279 8.310 0.080 0.000 0.537 73 E N -0.918 119.325 120.200 0.072 0.000 2.171 73 E HA -0.336 4.044 4.350 0.050 0.000 0.197 73 E C 1.739 178.418 176.600 0.132 0.000 0.997 73 E CA 2.779 59.224 56.400 0.075 0.000 0.810 73 E CB -0.545 29.193 29.700 0.064 0.000 0.738 73 E HN 0.553 8.952 8.360 0.064 0.000 0.467 74 E N -0.711 119.594 120.200 0.175 0.000 2.077 74 E HA -0.254 4.324 4.350 0.380 0.000 0.193 74 E C 2.297 179.023 176.600 0.210 0.000 0.989 74 E CA 2.616 59.170 56.400 0.256 0.000 0.800 74 E CB -0.204 29.640 29.700 0.240 0.000 0.746 74 E HN -0.632 7.787 8.360 0.148 0.030 0.452 75 L N 0.040 121.344 121.223 0.134 0.000 2.023 75 L HA -0.265 4.090 4.340 0.024 0.000 0.205 75 L C 1.448 178.377 176.870 0.098 0.000 1.073 75 L CA 2.976 57.862 54.840 0.077 0.000 0.745 75 L CB 0.076 42.167 42.059 0.055 0.000 0.900 75 L HN -0.368 7.845 8.230 0.131 0.095 0.435 76 R N -1.485 119.065 120.500 0.082 0.000 2.096 76 R HA -0.532 3.858 4.340 0.084 0.000 0.240 76 R C 2.224 178.591 176.300 0.113 0.000 1.139 76 R CA 3.968 60.118 56.100 0.083 0.000 0.952 76 R CB -0.084 30.241 30.300 0.041 0.000 0.854 76 R HN -0.121 8.191 8.270 0.071 0.000 0.436 77 S N -0.409 115.348 115.700 0.095 0.000 2.365 77 S HA -0.353 4.072 4.470 -0.076 0.000 0.225 77 S C 1.676 176.373 174.600 0.162 0.000 1.039 77 S CA 4.364 62.578 58.200 0.024 0.000 1.033 77 S CB -0.393 62.754 63.200 -0.087 0.000 0.887 77 S HN -0.265 8.109 8.310 0.107 0.000 0.447 78 L N 1.682 123.083 121.223 0.296 0.000 1.970 78 L HA -0.379 4.196 4.340 0.392 0.000 0.212 78 L C 1.744 178.741 176.870 0.212 0.000 1.071 78 L CA 3.135 58.140 54.840 0.276 0.000 0.751 78 L CB -0.951 41.179 42.059 0.118 0.000 0.889 78 L HN -0.789 7.618 8.230 0.295 0.000 0.432 79 Y N -1.164 119.168 120.300 0.054 0.000 2.241 79 Y HA -0.509 4.055 4.550 0.023 0.000 0.286 79 Y C 2.436 178.368 175.900 0.053 0.000 1.166 79 Y CA 3.580 61.701 58.100 0.034 0.000 1.203 79 Y CB -0.218 38.252 38.460 0.015 0.000 0.977 79 Y HN 0.101 8.560 8.280 0.297 0.000 0.529 80 N N -1.092 117.697 118.700 0.149 0.000 2.062 80 N HA -0.297 4.486 4.740 0.071 0.000 0.191 80 N C 1.931 177.512 175.510 0.117 0.000 1.042 80 N CA 3.303 56.411 53.050 0.096 0.000 0.845 80 N CB -0.284 38.239 38.487 0.061 0.000 1.024 80 N HN -0.231 8.123 8.380 0.185 0.137 0.424 81 T N 3.977 118.644 114.554 0.188 0.000 2.674 81 T HA -0.319 4.218 4.350 0.311 0.000 0.265 81 T C 2.008 176.815 174.700 0.179 0.000 1.039 81 T CA 5.679 67.948 62.100 0.282 0.000 1.150 81 T CB -0.018 69.094 68.868 0.408 0.000 0.864 81 T HN -0.279 8.069 8.240 0.180 0.000 0.427 82 I N 0.377 121.016 120.570 0.115 0.000 2.399 82 I HA -0.466 3.752 4.170 0.079 0.000 0.254 82 I C 1.890 178.002 176.117 -0.008 0.000 1.146 82 I CA 3.990 65.316 61.300 0.043 0.000 1.412 82 I CB -0.620 37.375 38.000 -0.010 0.000 1.076 82 I HN 0.353 8.645 8.210 0.137 0.000 0.432 83 A N 0.583 123.354 122.820 -0.081 0.000 1.832 83 A HA -0.290 3.965 4.320 -0.109 0.000 0.214 83 A C 1.485 179.064 177.584 -0.008 0.000 1.200 83 A CA 3.195 55.174 52.037 -0.096 0.000 0.610 83 A CB -0.853 18.045 19.000 -0.171 0.000 0.842 83 A HN -0.647 7.324 8.150 -0.076 0.133 0.444 84 V N -0.403 119.473 119.914 -0.064 0.000 2.380 84 V HA -0.433 3.610 4.120 -0.128 0.000 0.251 84 V C 2.379 178.477 176.094 0.006 0.000 1.063 84 V CA 4.770 66.984 62.300 -0.143 0.000 1.055 84 V CB -0.350 31.122 31.823 -0.584 0.000 0.657 84 V HN -0.570 7.576 8.190 -0.072 0.000 0.455 85 L N -0.996 120.302 121.223 0.125 0.000 2.027 85 L HA -0.335 3.995 4.340 -0.017 0.000 0.206 85 L C 1.182 177.934 176.870 -0.197 0.000 1.074 85 L CA 3.494 58.320 54.840 -0.023 0.000 0.745 85 L CB -0.278 41.748 42.059 -0.056 0.000 0.898 85 L HN 0.054 8.348 8.230 0.131 0.014 0.433 86 Y N 0.159 120.377 120.300 -0.136 0.000 2.081 86 Y HA -0.490 4.052 4.550 -0.013 0.000 0.280 86 Y C 1.957 177.814 175.900 -0.071 0.000 1.163 86 Y CA 3.209 61.264 58.100 -0.075 0.000 1.135 86 Y CB -0.509 37.919 38.460 -0.055 0.000 0.970 86 Y HN -0.223 8.027 8.280 0.136 0.111 0.498 87 C N -2.379 116.798 119.300 -0.204 0.000 2.401 87 C HA -0.547 3.666 4.460 -0.411 0.000 0.276 87 C C 2.093 176.942 174.990 -0.235 0.000 1.233 87 C CA 6.116 64.976 59.018 -0.263 0.000 1.753 87 C CB -0.998 26.679 27.740 -0.105 0.000 2.029 87 C HN -0.067 8.169 8.230 0.009 0.000 0.478 88 V N 0.498 120.291 119.914 -0.201 0.000 2.332 88 V HA -0.433 3.779 4.120 -0.095 -0.149 0.248 88 V C 2.856 178.876 176.094 -0.125 0.000 1.055 88 V CA 4.148 66.349 62.300 -0.164 0.000 1.038 88 V CB 0.000 31.712 31.823 -0.185 0.000 0.651 88 V HN -0.656 7.335 8.190 -0.186 0.088 0.450 89 H N -2.984 116.010 119.070 -0.126 0.000 2.495 89 H HA -0.026 4.479 4.556 -0.086 0.000 0.287 89 H C 0.846 176.063 175.328 -0.184 0.000 1.033 89 H CA 0.740 56.713 56.048 -0.126 0.000 1.307 89 H CB -0.464 29.246 29.762 -0.086 0.000 1.401 89 H HN -0.628 7.337 8.280 -0.384 0.085 0.555 90 Q N -2.311 117.364 119.800 -0.207 0.000 2.217 90 Q HA -0.006 4.238 4.340 -0.160 0.000 0.226 90 Q C -0.861 175.057 176.000 -0.137 0.000 0.875 90 Q CA -0.901 54.759 55.803 -0.239 0.000 0.974 90 Q CB 0.182 28.627 28.738 -0.489 0.000 1.079 90 Q HN -0.586 7.339 8.270 -0.303 0.163 0.463 91 R N -5.353 115.097 120.500 -0.083 0.000 3.525 91 R HA -0.433 3.886 4.340 -0.033 0.000 0.276 91 R C -1.222 175.042 176.300 -0.059 0.000 1.116 91 R CA 1.060 57.129 56.100 -0.052 0.000 0.745 91 R CB -3.452 26.826 30.300 -0.037 0.000 1.185 91 R HN -0.523 7.605 8.270 -0.063 0.105 0.454 92 I N -0.859 119.660 120.570 -0.084 0.000 2.441 92 I HA 0.082 4.221 4.170 -0.052 0.000 0.295 92 I C -1.616 174.468 176.117 -0.054 0.000 0.994 92 I CA -1.068 60.189 61.300 -0.072 0.000 1.144 92 I CB 2.137 40.078 38.000 -0.099 0.000 1.314 92 I HN 0.048 8.177 8.210 -0.109 0.016 0.445 93 D N 5.699 126.078 120.400 -0.035 0.000 2.461 93 D HA 0.187 4.810 4.640 -0.028 0.000 0.240 93 D C -0.951 175.334 176.300 -0.024 0.000 1.094 93 D CA -1.252 52.732 54.000 -0.025 0.000 0.868 93 D CB 0.201 40.993 40.800 -0.013 0.000 1.062 93 D HN 0.254 8.606 8.370 -0.030 0.000 0.530 94 V N -1.284 118.609 119.914 -0.035 0.000 3.302 94 V HA 0.232 4.338 4.120 -0.023 0.000 0.316 94 V C -0.547 175.527 176.094 -0.033 0.000 1.111 94 V CA -2.369 59.911 62.300 -0.034 0.000 1.029 94 V CB 1.621 33.417 31.823 -0.044 0.000 1.170 94 V HN -0.181 7.983 8.190 -0.044 0.000 0.452 95 K N -4.034 116.349 120.400 -0.028 0.000 2.399 95 K HA 0.090 4.396 4.320 -0.025 0.000 0.196 95 K C -1.014 175.569 176.600 -0.028 0.000 1.117 95 K CA 0.546 56.818 56.287 -0.024 0.000 0.965 95 K CB 1.047 33.539 32.500 -0.013 0.000 0.983 95 K HN 0.145 8.380 8.250 -0.025 0.000 0.531 96 D N -4.016 116.368 120.400 -0.027 0.000 2.744 96 D HA 0.539 5.421 4.640 0.000 -0.243 0.304 96 D C 0.547 176.845 176.300 -0.004 0.000 1.179 96 D CA -1.375 52.617 54.000 -0.013 0.000 1.024 96 D CB 2.206 42.992 40.800 -0.024 0.000 1.453 96 D HN -0.671 7.682 8.370 -0.028 0.000 0.529 97 T N -0.711 113.861 114.554 0.029 0.000 2.951 97 T HA -0.234 4.125 4.350 0.015 0.000 0.268 97 T C 1.091 175.796 174.700 0.008 0.000 1.073 97 T CA 3.128 65.248 62.100 0.034 0.000 1.134 97 T CB -0.128 68.781 68.868 0.067 0.000 0.884 97 T HN 0.033 8.287 8.240 0.023 0.000 0.479 98 K N 2.040 122.440 120.400 0.000 0.000 2.001 98 K HA -0.345 3.984 4.320 0.016 0.000 0.208 98 K C 1.578 178.179 176.600 0.001 0.000 1.048 98 K CA 3.468 59.757 56.287 0.003 0.000 0.932 98 K CB -0.499 31.996 32.500 -0.007 0.000 0.715 98 K HN -0.086 8.136 8.250 -0.007 0.024 0.437 99 E N -1.191 119.004 120.200 -0.009 0.000 2.097 99 E HA -0.327 4.018 4.350 -0.007 0.000 0.196 99 E C 2.110 178.707 176.600 -0.005 0.000 1.000 99 E CA 3.329 59.724 56.400 -0.009 0.000 0.804 99 E CB -0.298 29.392 29.700 -0.016 0.000 0.740 99 E HN 0.035 8.763 8.360 -0.013 -0.375 0.454 100 A N -2.028 120.785 122.820 -0.012 0.000 2.014 100 A HA -0.128 4.187 4.320 -0.007 0.000 0.218 100 A C 1.689 179.276 177.584 0.005 0.000 1.163 100 A CA 2.584 54.615 52.037 -0.010 0.000 0.652 100 A CB -0.403 18.576 19.000 -0.035 0.000 0.808 100 A HN -0.562 7.568 8.150 -0.018 0.009 0.449 101 L N -1.427 119.798 121.223 0.003 0.000 2.044 101 L HA -0.262 4.062 4.340 -0.027 0.000 0.205 101 L C 1.465 178.360 176.870 0.041 0.000 1.075 101 L CA 2.664 57.513 54.840 0.015 0.000 0.747 101 L CB -1.145 40.945 42.059 0.051 0.000 0.903 101 L HN -0.693 7.389 8.230 0.003 0.149 0.435 102 D N -0.437 119.983 120.400 0.035 0.000 2.123 102 D HA -0.375 4.290 4.640 0.042 0.000 0.196 102 D C 2.463 178.785 176.300 0.037 0.000 0.992 102 D CA 3.768 57.788 54.000 0.034 0.000 0.833 102 D CB -0.190 40.622 40.800 0.019 0.000 0.954 102 D HN 0.067 8.452 8.370 0.025 0.000 0.455 103 K N -1.673 118.748 120.400 0.035 0.000 2.113 103 K HA -0.274 4.067 4.320 0.035 0.000 0.208 103 K C 2.758 179.400 176.600 0.070 0.000 1.047 103 K CA 2.951 59.264 56.287 0.044 0.000 0.928 103 K CB -0.082 32.440 32.500 0.036 0.000 0.716 103 K HN -0.653 7.606 8.250 0.027 0.007 0.446 104 I N -0.886 119.731 120.570 0.079 0.000 2.277 104 I HA -0.422 3.823 4.170 0.124 0.000 0.243 104 I C 1.409 177.565 176.117 0.065 0.000 1.094 104 I CA 3.533 64.883 61.300 0.084 0.000 1.393 104 I CB 0.022 38.041 38.000 0.031 0.000 1.078 104 I HN -0.582 7.545 8.210 0.063 0.120 0.417 105 E N -0.846 119.395 120.200 0.067 0.000 2.209 105 E HA -0.445 3.949 4.350 0.072 0.000 0.196 105 E C 2.035 178.664 176.600 0.048 0.000 0.993 105 E CA 3.181 59.620 56.400 0.065 0.000 0.819 105 E CB -0.650 29.090 29.700 0.066 0.000 0.745 105 E HN -0.195 8.205 8.360 0.067 0.000 0.477 106 E N -2.610 117.617 120.200 0.045 0.000 2.158 106 E HA -0.167 4.201 4.350 0.031 0.000 0.191 106 E C 3.193 179.817 176.600 0.039 0.000 0.982 106 E CA 2.151 58.573 56.400 0.037 0.000 0.823 106 E CB -0.296 29.424 29.700 0.032 0.000 0.766 106 E HN -0.188 8.169 8.360 0.049 0.032 0.468 107 E N -0.773 119.456 120.200 0.049 0.000 2.158 107 E HA -0.146 4.231 4.350 0.045 0.000 0.191 107 E C 1.405 178.030 176.600 0.042 0.000 0.982 107 E CA 2.155 58.585 56.400 0.051 0.000 0.823 107 E CB 0.178 29.923 29.700 0.075 0.000 0.766 107 E HN -0.687 7.604 8.360 0.057 0.104 0.468 108 Q N -3.550 116.275 119.800 0.041 0.000 2.186 108 Q HA 0.290 4.647 4.340 0.030 0.000 0.241 108 Q C -0.543 175.475 176.000 0.031 0.000 0.849 108 Q CA -1.613 54.210 55.803 0.033 0.000 1.053 108 Q CB -0.323 28.434 28.738 0.033 0.000 1.146 108 Q HN -0.342 7.935 8.270 0.046 0.021 0.475 109 N N 0.849 119.566 118.700 0.030 0.000 2.289 109 N HA -0.368 4.413 4.740 0.026 -0.025 0.184 109 N C 1.270 176.792 175.510 0.019 0.000 1.016 109 N CA 3.969 57.034 53.050 0.025 0.000 0.872 109 N CB 0.316 38.817 38.487 0.023 0.000 0.973 109 N HN -0.675 7.554 8.380 0.031 0.169 0.433 110 K N -2.274 118.138 120.400 0.019 0.000 2.217 110 K HA -0.199 4.129 4.320 0.014 0.000 0.202 110 K C 1.345 177.954 176.600 0.014 0.000 1.051 110 K CA 2.537 58.833 56.287 0.015 0.000 0.952 110 K CB -0.015 32.495 32.500 0.015 0.000 0.736 110 K HN 0.050 8.284 8.250 0.021 0.028 0.453 111 S N -0.975 114.735 115.700 0.016 0.000 2.388 111 S HA -0.118 4.359 4.470 0.012 0.000 0.223 111 S C 2.334 176.942 174.600 0.013 0.000 1.034 111 S CA 2.401 60.609 58.200 0.014 0.000 0.963 111 S CB 0.032 63.242 63.200 0.016 0.000 0.827 111 S HN -0.515 7.667 8.310 0.019 0.139 0.481 112 K N 2.145 122.554 120.400 0.015 0.000 2.032 112 K HA -0.290 4.035 4.320 0.009 0.000 0.209 112 K C 2.222 178.826 176.600 0.007 0.000 1.048 112 K CA 2.289 58.583 56.287 0.012 0.000 0.927 112 K CB -0.345 32.166 32.500 0.017 0.000 0.712 112 K HN 0.070 8.332 8.250 0.020 0.000 0.441 113 K N -4.227 116.178 120.400 0.008 0.000 2.152 113 K HA -0.244 4.079 4.320 0.005 0.000 0.206 113 K C 1.460 178.063 176.600 0.004 0.000 1.048 113 K CA 2.820 59.111 56.287 0.006 0.000 0.933 113 K CB -0.010 32.494 32.500 0.007 0.000 0.721 113 K HN -0.660 7.596 8.250 0.011 0.000 0.447 114 K N -2.136 118.267 120.400 0.005 0.000 2.675 114 K HA 0.019 4.341 4.320 0.003 0.000 0.213 114 K C -1.106 175.495 176.600 0.003 0.000 1.074 114 K CA -0.466 55.823 56.287 0.004 0.000 1.172 114 K CB -0.003 32.500 32.500 0.005 0.000 0.927 114 K HN -0.598 7.509 8.250 0.007 0.147 0.471 115 A N -1.214 121.607 122.820 0.001 0.000 2.524 115 A HA 0.360 4.679 4.320 -0.002 0.000 0.267 115 A C -1.981 175.600 177.584 -0.006 0.000 0.881 115 A CA 0.406 52.441 52.037 -0.003 0.000 1.077 115 A CB 0.808 19.806 19.000 -0.003 0.000 1.220 115 A HN -0.342 7.654 8.150 0.001 0.155 0.488 116 Q N -3.243 116.554 119.800 -0.005 0.000 2.601 116 Q HA 0.121 4.456 4.340 -0.009 0.000 0.284 116 Q C -0.392 175.605 176.000 -0.004 0.000 0.736 116 Q CA -0.257 55.542 55.803 -0.007 0.000 1.048 116 Q CB 0.040 28.773 28.738 -0.008 0.000 1.438 116 Q HN -0.315 7.954 8.270 -0.003 0.000 0.370 117 Q N 0.907 120.706 119.800 -0.003 0.000 2.096 117 Q HA -0.327 4.012 4.340 -0.001 0.000 0.204 117 Q C 1.681 177.679 176.000 -0.003 0.000 0.982 117 Q CA 2.431 58.233 55.803 -0.002 0.000 0.850 117 Q CB 0.003 28.740 28.738 -0.001 0.000 0.901 117 Q HN -0.097 8.171 8.270 -0.003 0.000 0.422 118 A N -0.919 121.899 122.820 -0.004 0.000 2.014 118 A HA -0.110 4.208 4.320 -0.003 0.000 0.218 118 A C -0.023 177.558 177.584 -0.004 0.000 1.163 118 A CA 1.917 53.952 52.037 -0.004 0.000 0.652 118 A CB -0.870 18.127 19.000 -0.004 0.000 0.808 118 A HN 0.175 8.316 8.150 -0.004 0.006 0.449 119 A N -4.135 118.682 122.820 -0.006 0.000 2.797 119 A HA 0.181 4.498 4.320 -0.006 0.000 0.287 119 A C -0.747 176.834 177.584 -0.005 0.000 1.369 119 A CA -0.322 51.711 52.037 -0.006 0.000 0.968 119 A CB -1.009 17.985 19.000 -0.009 0.000 1.069 119 A HN -0.174 7.839 8.150 -0.006 0.133 0.571 120 A N -1.845 120.973 122.820 -0.003 0.000 2.855 120 A HA 0.269 4.588 4.320 -0.002 0.000 0.301 120 A C -1.025 176.558 177.584 -0.002 0.000 1.076 120 A CA 0.150 52.185 52.037 -0.002 0.000 1.004 120 A CB 0.085 19.084 19.000 -0.001 0.000 1.152 120 A HN -0.563 7.487 8.150 -0.003 0.098 0.531 121 D N -1.856 118.543 120.400 -0.002 0.000 2.692 121 D HA 0.150 4.790 4.640 -0.001 0.000 0.290 121 D C -0.709 175.590 176.300 -0.002 0.000 1.455 121 D CA 0.498 54.496 54.000 -0.002 0.000 0.796 121 D CB 0.317 41.116 40.800 -0.002 0.000 1.131 121 D HN -0.124 8.187 8.370 -0.003 0.058 0.467 122 T N -0.936 113.616 114.554 -0.002 0.000 2.883 122 T HA 0.174 4.522 4.350 -0.002 0.000 0.296 122 T C 0.599 175.298 174.700 -0.002 0.000 1.117 122 T CA -1.277 60.822 62.100 -0.003 0.000 1.006 122 T CB 1.394 70.260 68.868 -0.003 0.000 1.191 122 T HN -0.612 7.626 8.240 -0.002 0.000 0.508 123 G N 0.912 109.710 108.800 -0.002 0.000 2.569 123 G HA2 -0.025 3.933 3.960 -0.002 0.000 0.249 123 G HA3 -0.025 3.933 3.960 -0.002 0.000 0.249 123 G C -0.775 174.124 174.900 -0.002 0.000 1.216 123 G CA -0.249 44.849 45.100 -0.002 0.000 0.845 123 G HN -0.042 8.246 8.290 -0.003 0.000 0.568 124 N N 0.063 118.762 118.700 -0.002 0.000 2.690 124 N HA 0.090 4.829 4.740 -0.003 0.000 0.255 124 N C -0.776 174.732 175.510 -0.002 0.000 1.195 124 N CA -0.087 52.962 53.050 -0.002 0.000 0.790 124 N CB 0.671 39.158 38.487 -0.001 0.000 1.216 124 N HN 0.147 8.526 8.380 -0.002 0.000 0.528 125 N N 3.438 122.136 118.700 -0.004 0.000 2.479 125 N HA -0.068 4.670 4.740 -0.004 0.000 0.257 125 N C -1.045 174.462 175.510 -0.005 0.000 1.232 125 N CA 0.099 53.146 53.050 -0.005 0.000 0.920 125 N CB 0.862 39.345 38.487 -0.006 0.000 1.105 125 N HN -0.045 8.333 8.380 -0.004 0.000 0.444 126 S N 0.523 116.219 115.700 -0.006 0.000 2.541 126 S HA 0.055 4.521 4.470 -0.006 0.000 0.283 126 S C -0.152 174.441 174.600 -0.012 0.000 1.196 126 S CA -0.519 57.676 58.200 -0.007 0.000 1.062 126 S CB 1.216 64.412 63.200 -0.006 0.000 1.009 126 S HN -0.144 8.162 8.310 -0.006 0.000 0.502 127 Q N 3.878 123.669 119.800 -0.015 0.000 2.257 127 Q HA 0.292 4.620 4.340 -0.021 0.000 0.255 127 Q C -0.095 175.888 176.000 -0.028 0.000 0.920 127 Q CA -0.444 55.346 55.803 -0.021 0.000 0.927 127 Q CB 0.934 29.659 28.738 -0.022 0.000 1.229 127 Q HN 0.135 8.398 8.270 -0.012 0.000 0.433 128 V N 1.510 121.404 119.914 -0.033 0.000 2.966 128 V HA 0.311 4.406 4.120 -0.041 0.000 0.317 128 V C -0.099 175.955 176.094 -0.067 0.000 1.070 128 V CA -1.249 61.026 62.300 -0.043 0.000 1.008 128 V CB 1.094 32.897 31.823 -0.034 0.000 1.070 128 V HN 0.045 8.217 8.190 -0.030 0.000 0.457 129 S N 2.164 117.807 115.700 -0.095 0.000 2.433 129 S HA 0.253 4.638 4.470 -0.142 0.000 0.310 129 S C -0.308 174.185 174.600 -0.180 0.000 1.097 129 S CA -0.629 57.475 58.200 -0.161 0.000 1.103 129 S CB 0.372 63.435 63.200 -0.228 0.000 0.992 129 S HN -0.042 8.218 8.310 -0.084 0.000 0.469 130 Q N 5.435 125.141 119.800 -0.157 0.000 2.263 130 Q HA -0.070 4.224 4.340 -0.076 0.000 0.196 130 Q C -0.332 175.592 176.000 -0.127 0.000 0.965 130 Q CA 0.682 56.422 55.803 -0.105 0.000 0.851 130 Q CB 0.378 29.085 28.738 -0.051 0.000 0.948 130 Q HN 0.449 8.634 8.270 -0.141 0.000 0.516 131 N N -0.773 117.851 118.700 -0.128 0.000 2.476 131 N HA 0.096 4.894 4.740 0.097 0.000 0.287 131 N C -0.790 174.585 175.510 -0.225 0.000 1.262 131 N CA -0.142 52.882 53.050 -0.044 0.000 0.980 131 N CB 0.682 39.172 38.487 0.004 0.000 1.163 131 N HN 0.058 8.368 8.380 -0.117 0.000 0.592 132 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 132 Y HA 0.000 4.545 4.550 -0.008 0.000 0.201 132 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 132 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 132 Y HN 0.000 8.417 8.280 0.229 0.000 0.758