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 2ho9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTGMTNVTKL ASEPSGQEFL VFTLGDEEYG IDILKVQEIR GYDQVTRIAN DATA SEQUENCE TPAFIKGVTN LRGVIVPIVD LRIKFSQVDV DYNDNTVVIV LNLGQRVVGI DATA SEQUENCE VVDGVSDVLS LTAEQIRPAP EFAVTLSTEY LTGLGALGDR MLILVNIEKL DATA SEQUENCE LNSEEMALLD SAASEVA 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 4.508 4.480 0.047 0.000 0.227 1 M C 0.000 176.321 176.300 0.036 0.000 1.140 1 M CA 0.000 55.323 55.300 0.039 0.000 0.988 1 M CB 0.000 32.624 32.600 0.041 0.000 1.302 2 T N 0.309 114.888 114.554 0.041 0.000 2.748 2 T HA 0.053 4.417 4.350 0.023 0.000 0.304 2 T C 0.103 174.819 174.700 0.026 0.000 1.041 2 T CA 0.153 62.272 62.100 0.031 0.000 1.033 2 T CB 0.758 69.645 68.868 0.033 0.000 0.995 2 T HN 0.253 8.524 8.240 0.052 0.000 0.536 3 G N -0.190 108.617 108.800 0.011 0.000 4.025 3 G HA2 -0.126 3.980 3.960 -0.017 0.000 0.195 3 G HA3 -0.126 3.826 3.960 -0.001 0.008 0.195 3 G C -2.178 172.713 174.900 -0.015 0.000 1.546 3 G CA -0.042 45.055 45.100 -0.006 0.000 1.007 3 G HN 0.439 8.734 8.290 0.008 0.000 0.388 4 M N -1.869 117.728 119.600 -0.006 0.000 2.569 4 M HA 0.236 4.711 4.480 -0.009 0.000 0.279 4 M C -1.492 174.807 176.300 -0.000 0.000 1.253 4 M CA -0.107 55.189 55.300 -0.007 0.000 0.867 4 M CB 2.615 35.209 32.600 -0.010 0.000 1.727 4 M HN -0.337 7.954 8.290 0.001 0.000 0.467 5 T N -1.776 112.778 114.554 -0.000 0.000 3.996 5 T HA -0.346 4.004 4.350 0.001 0.000 0.348 5 T C -0.210 174.492 174.700 0.004 0.000 0.757 5 T CA 0.821 62.922 62.100 0.002 0.000 1.898 5 T CB -1.388 67.481 68.868 0.002 0.000 1.861 5 T HN 0.266 8.504 8.240 -0.003 0.000 0.821 6 N N 0.736 119.439 118.700 0.004 0.000 2.683 6 N HA -0.091 4.654 4.740 0.009 0.000 0.256 6 N C 0.873 176.386 175.510 0.005 0.000 1.270 6 N CA -0.579 52.475 53.050 0.006 0.000 0.954 6 N CB -1.122 37.369 38.487 0.006 0.000 1.289 6 N HN 0.156 8.525 8.380 0.003 0.012 0.508 7 V N -3.802 116.114 119.914 0.004 0.000 2.720 7 V HA -0.208 3.913 4.120 0.002 0.000 0.256 7 V C -0.034 176.062 176.094 0.004 0.000 1.082 7 V CA 1.502 63.804 62.300 0.003 0.000 1.101 7 V CB 0.063 31.888 31.823 0.003 0.000 0.693 7 V HN -0.422 7.667 8.190 0.005 0.104 0.479 8 T N -0.982 113.576 114.554 0.006 0.000 2.851 8 T HA -0.351 4.165 4.350 0.011 -0.159 0.470 8 T C 0.677 175.381 174.700 0.007 0.000 0.782 8 T CA 1.407 63.512 62.100 0.008 0.000 2.467 8 T CB -1.184 67.689 68.868 0.008 0.000 1.668 8 T HN -0.137 8.067 8.240 0.008 0.041 0.572 9 K N 0.976 121.381 120.400 0.007 0.000 2.281 9 K HA -0.243 4.080 4.320 0.005 0.000 0.203 9 K C 0.712 177.316 176.600 0.007 0.000 1.046 9 K CA 0.893 57.184 56.287 0.006 0.000 0.938 9 K CB 0.043 32.547 32.500 0.006 0.000 0.737 9 K HN 0.168 8.484 8.250 0.008 -0.061 0.458 10 L N -1.414 119.814 121.223 0.009 0.000 3.677 10 L HA -0.393 3.955 4.340 0.013 0.000 0.464 10 L C -1.014 175.862 176.870 0.009 0.000 1.278 10 L CA 0.803 55.649 54.840 0.010 0.000 0.806 10 L CB -0.833 41.231 42.059 0.009 0.000 1.610 10 L HN -0.082 8.587 8.230 0.010 -0.433 0.867 11 A N 0.426 123.252 122.820 0.009 0.000 2.263 11 A HA 0.226 4.551 4.320 0.007 0.000 0.200 11 A C -0.407 177.182 177.584 0.008 0.000 1.428 11 A CA 1.003 53.044 52.037 0.008 0.000 1.050 11 A CB 1.057 20.061 19.000 0.007 0.000 1.226 11 A HN 0.296 8.817 8.150 0.010 -0.365 0.501 12 S N -3.177 112.529 115.700 0.010 0.000 3.004 12 S HA 0.030 4.505 4.470 0.009 0.000 0.244 12 S C -0.032 174.576 174.600 0.012 0.000 0.870 12 S CA -0.473 57.733 58.200 0.010 0.000 1.267 12 S CB 0.695 63.900 63.200 0.008 0.000 1.208 12 S HN -0.479 7.838 8.310 0.011 0.000 0.624 13 E N 4.067 124.277 120.200 0.016 0.000 2.392 13 E HA 0.161 4.524 4.350 0.022 0.000 0.259 13 E C 0.393 177.007 176.600 0.022 0.000 1.108 13 E CA -1.627 54.786 56.400 0.021 0.000 0.916 13 E CB 0.162 29.877 29.700 0.024 0.000 0.989 13 E HN -0.108 8.261 8.360 0.015 0.000 0.432 14 P HA -0.171 4.257 4.420 0.014 0.000 0.220 14 P C -0.898 176.419 177.300 0.027 0.000 1.148 14 P CA 1.138 64.252 63.100 0.023 0.000 0.803 14 P CB 0.241 31.956 31.700 0.025 0.000 0.782 15 S N -1.785 113.938 115.700 0.039 0.000 3.549 15 S HA -0.236 4.261 4.470 0.044 0.000 0.366 15 S C -0.912 173.712 174.600 0.040 0.000 1.012 15 S CA 0.571 58.794 58.200 0.037 0.000 1.141 15 S CB -0.878 62.337 63.200 0.025 0.000 0.910 15 S HN 0.009 8.315 8.310 0.043 0.030 0.471 16 G N -2.718 106.116 108.800 0.056 0.000 2.151 16 G HA2 -0.131 4.006 3.960 0.085 0.000 0.183 16 G HA3 -0.131 3.852 3.960 0.040 0.000 0.183 16 G C -2.491 172.433 174.900 0.039 0.000 1.472 16 G CA -0.240 44.895 45.100 0.059 0.000 1.060 16 G HN -0.477 7.832 8.290 0.069 0.022 0.641 17 Q N 1.921 121.762 119.800 0.069 0.000 2.528 17 Q HA 0.357 4.624 4.340 -0.122 0.000 0.289 17 Q C -2.297 173.641 176.000 -0.104 0.000 1.091 17 Q CA -1.666 54.082 55.803 -0.093 0.000 0.797 17 Q CB 4.564 33.169 28.738 -0.223 0.000 1.466 17 Q HN 0.570 8.943 8.270 0.173 0.000 0.436 18 E N 0.616 120.605 120.200 -0.352 0.000 2.256 18 E HA 0.779 5.338 4.350 0.099 -0.149 0.267 18 E C -1.498 174.840 176.600 -0.437 0.000 0.892 18 E CA -1.599 54.698 56.400 -0.171 0.000 0.775 18 E CB 3.173 32.829 29.700 -0.074 0.000 1.207 18 E HN 0.365 8.438 8.360 -0.478 0.000 0.420 19 F N 1.494 121.460 119.950 0.026 0.000 2.581 19 F HA 0.503 5.281 4.527 0.042 -0.226 0.311 19 F C -1.581 174.248 175.800 0.049 0.000 1.113 19 F CA -1.216 56.807 58.000 0.038 0.000 0.935 19 F CB 4.462 43.482 39.000 0.034 0.000 1.232 19 F HN 1.086 9.467 8.300 0.306 0.102 0.445 20 L N 3.867 125.228 121.223 0.229 0.000 2.367 20 L HA 0.220 4.652 4.340 0.153 0.000 0.275 20 L C -1.851 175.167 176.870 0.247 0.000 1.129 20 L CA -0.259 54.695 54.840 0.191 0.000 0.839 20 L CB 1.254 43.405 42.059 0.153 0.000 1.133 20 L HN 0.785 9.154 8.230 0.231 0.000 0.453 21 V N 4.896 124.931 119.914 0.201 0.000 2.715 21 V HA 0.946 5.296 4.120 0.168 -0.129 0.310 21 V C -2.050 174.182 176.094 0.230 0.000 1.054 21 V CA -2.557 59.840 62.300 0.161 0.000 0.928 21 V CB 3.267 35.127 31.823 0.060 0.000 1.007 21 V HN 0.789 8.975 8.190 0.164 0.103 0.437 22 F N 3.168 123.178 119.950 0.099 0.000 2.643 22 F HA 0.764 5.517 4.527 0.062 -0.189 0.314 22 F C -2.422 173.462 175.800 0.139 0.000 1.096 22 F CA -2.524 55.524 58.000 0.080 0.000 0.953 22 F CB 3.290 42.305 39.000 0.025 0.000 1.345 22 F HN 0.891 9.012 8.300 -0.121 0.106 0.468 23 T N 1.170 115.947 114.554 0.372 0.000 2.887 23 T HA 0.835 5.485 4.350 0.199 -0.180 0.288 23 T C -1.995 172.923 174.700 0.363 0.000 1.021 23 T CA -0.290 61.968 62.100 0.264 0.000 1.000 23 T CB 2.494 71.455 68.868 0.155 0.000 1.034 23 T HN 0.741 9.239 8.240 0.431 0.000 0.467 24 L N 3.903 125.327 121.223 0.334 0.000 2.526 24 L HA 0.333 4.786 4.340 0.188 0.000 0.263 24 L C -0.440 176.566 176.870 0.225 0.000 0.943 24 L CA -1.034 53.968 54.840 0.270 0.000 0.859 24 L CB 3.652 45.887 42.059 0.294 0.000 1.313 24 L HN 0.330 8.755 8.230 0.326 0.000 0.406 25 G N 8.483 117.363 108.800 0.134 0.000 3.581 25 G HA2 -0.471 3.643 3.960 0.057 0.000 0.336 25 G HA3 -0.471 3.689 3.960 0.103 -0.138 0.336 25 G C -0.551 174.393 174.900 0.074 0.000 1.259 25 G CA 1.966 47.120 45.100 0.091 0.000 1.001 25 G HN 0.154 8.633 8.290 0.102 -0.127 0.662 26 D N 4.392 124.837 120.400 0.076 0.000 2.996 26 D HA 0.150 4.814 4.640 0.040 0.000 0.343 26 D C -1.744 174.571 176.300 0.026 0.000 1.574 26 D CA -0.086 53.939 54.000 0.041 0.000 0.773 26 D CB 0.614 41.423 40.800 0.016 0.000 1.241 26 D HN -0.284 8.148 8.370 0.103 0.000 0.469 27 E N -0.343 119.890 120.200 0.055 0.000 2.383 27 E HA 0.294 4.600 4.350 -0.073 0.000 0.275 27 E C -2.324 174.261 176.600 -0.026 0.000 0.918 27 E CA -1.986 54.397 56.400 -0.030 0.000 0.764 27 E CB 3.710 33.379 29.700 -0.053 0.000 1.252 27 E HN -0.527 7.904 8.360 0.119 0.000 0.449 28 E N 1.286 121.372 120.200 -0.191 0.000 2.263 28 E HA 0.976 5.487 4.350 -0.031 -0.179 0.264 28 E C -0.619 175.708 176.600 -0.456 0.000 0.923 28 E CA -1.563 54.728 56.400 -0.181 0.000 0.802 28 E CB 4.046 33.671 29.700 -0.125 0.000 1.228 28 E HN 0.296 8.494 8.360 -0.270 0.000 0.417 29 Y N -1.373 118.555 120.300 -0.620 0.000 2.588 29 Y HA 0.382 4.876 4.550 -0.498 -0.243 0.343 29 Y C -0.970 174.607 175.900 -0.539 0.000 1.065 29 Y CA -1.189 56.458 58.100 -0.755 0.000 1.038 29 Y CB 5.225 42.734 38.460 -1.586 0.000 1.297 29 Y HN 0.941 9.013 8.280 -0.347 0.000 0.467 30 G N -1.399 107.324 108.800 -0.128 0.000 2.563 30 G HA2 0.880 5.091 3.960 0.119 0.000 0.302 30 G HA3 0.880 4.788 3.960 -0.087 0.000 0.302 30 G C -2.921 172.122 174.900 0.238 0.000 1.301 30 G CA -1.620 43.502 45.100 0.037 0.000 0.965 30 G HN 0.744 8.865 8.290 -0.109 0.104 0.480 31 I N -0.937 119.879 120.570 0.409 0.000 2.619 31 I HA 0.281 4.674 4.170 0.371 0.000 0.292 31 I C -1.850 174.481 176.117 0.357 0.000 1.100 31 I CA -1.260 60.269 61.300 0.381 0.000 1.043 31 I CB 4.147 42.315 38.000 0.279 0.000 1.239 31 I HN 0.747 9.202 8.210 0.409 0.000 0.420 32 D N 5.721 126.239 120.400 0.197 0.000 2.520 32 D HA -0.177 4.188 4.640 -0.713 -0.152 0.243 32 D C 1.232 177.467 176.300 -0.108 0.000 1.160 32 D CA 1.685 55.559 54.000 -0.210 0.000 0.877 32 D CB 0.854 41.528 40.800 -0.210 0.000 1.150 32 D HN 0.466 8.978 8.370 0.236 0.000 0.494 33 I N 7.249 127.725 120.570 -0.157 0.000 2.335 33 I HA -0.404 3.767 4.170 0.002 0.000 0.251 33 I C 0.974 177.062 176.117 -0.050 0.000 1.129 33 I CA 1.808 63.073 61.300 -0.058 0.000 1.402 33 I CB 0.313 38.279 38.000 -0.057 0.000 1.069 33 I HN 0.341 8.260 8.210 -0.310 0.105 0.424 34 L N -3.594 117.583 121.223 -0.077 0.000 2.275 34 L HA -0.274 4.041 4.340 -0.042 0.000 0.215 34 L C 1.121 177.971 176.870 -0.033 0.000 1.119 34 L CA 1.735 56.543 54.840 -0.053 0.000 0.790 34 L CB -0.882 41.139 42.059 -0.063 0.000 0.919 34 L HN -0.335 8.060 8.230 -0.124 -0.239 0.443 35 K N -5.305 115.079 120.400 -0.027 0.000 2.418 35 K HA 0.043 4.354 4.320 -0.014 0.000 0.195 35 K C -0.252 176.345 176.600 -0.005 0.000 1.035 35 K CA -1.812 54.468 56.287 -0.012 0.000 1.003 35 K CB -0.136 32.364 32.500 -0.001 0.000 0.793 35 K HN -0.510 7.578 8.250 -0.037 0.140 0.494 36 V N 0.642 120.555 119.914 -0.001 0.000 2.540 36 V HA -0.262 3.981 4.120 -0.001 -0.123 0.297 36 V C -0.037 176.053 176.094 -0.007 0.000 1.024 36 V CA 1.928 64.228 62.300 0.000 0.000 1.105 36 V CB -0.285 31.544 31.823 0.011 0.000 0.938 36 V HN -0.769 7.266 8.190 -0.004 0.152 0.482 37 Q N 8.330 128.123 119.800 -0.010 0.000 2.084 37 Q HA -0.094 4.240 4.340 -0.010 0.000 0.194 37 Q C 0.012 176.006 176.000 -0.010 0.000 0.969 37 Q CA 1.279 57.075 55.803 -0.011 0.000 0.829 37 Q CB 2.620 31.349 28.738 -0.014 0.000 0.904 37 Q HN 0.696 8.842 8.270 -0.013 0.115 0.464 38 E N -5.989 114.204 120.200 -0.012 0.000 2.402 38 E HA 0.173 4.520 4.350 -0.005 0.000 0.270 38 E C -2.326 174.265 176.600 -0.015 0.000 1.131 38 E CA -1.223 55.172 56.400 -0.010 0.000 0.884 38 E CB 2.489 32.183 29.700 -0.009 0.000 1.564 38 E HN -0.667 7.683 8.360 -0.017 0.000 0.456 39 I N -1.301 119.263 120.570 -0.010 0.000 2.608 39 I HA 0.795 5.091 4.170 -0.028 -0.144 0.295 39 I C -0.524 175.589 176.117 -0.006 0.000 1.049 39 I CA -0.957 60.334 61.300 -0.014 0.000 1.063 39 I CB 3.712 41.709 38.000 -0.006 0.000 1.248 39 I HN 0.305 8.512 8.210 -0.005 0.000 0.424 40 R N 3.478 123.976 120.500 -0.004 0.000 3.006 40 R HA 0.605 4.950 4.340 0.008 0.000 0.261 40 R C -2.051 174.265 176.300 0.026 0.000 1.113 40 R CA -2.437 53.667 56.100 0.006 0.000 0.973 40 R CB 4.767 35.065 30.300 -0.003 0.000 1.341 40 R HN 0.949 9.212 8.270 -0.012 0.000 0.437 41 G N -2.784 106.040 108.800 0.040 0.000 2.569 41 G HA2 0.470 4.625 3.960 0.135 0.000 0.300 41 G HA3 0.470 4.487 3.960 0.096 0.000 0.300 41 G C -0.958 174.006 174.900 0.106 0.000 1.269 41 G CA -0.648 44.511 45.100 0.100 0.000 0.959 41 G HN 0.174 8.474 8.290 0.017 0.000 0.478 42 Y N -2.184 118.118 120.300 0.003 0.000 2.578 42 Y HA -0.110 4.443 4.550 0.005 0.000 0.297 42 Y C 0.756 176.642 175.900 -0.024 0.000 1.176 42 Y CA -0.920 57.185 58.100 0.008 0.000 1.315 42 Y CB -0.349 38.147 38.460 0.060 0.000 1.031 42 Y HN 0.207 8.820 8.280 0.554 0.000 0.524 43 D N -0.305 119.751 120.400 -0.575 0.000 2.389 43 D HA -0.326 3.671 4.640 -1.072 0.000 0.221 43 D C 0.404 176.480 176.300 -0.374 0.000 0.974 43 D CA 1.763 55.386 54.000 -0.629 0.000 0.923 43 D CB -0.963 39.624 40.800 -0.355 0.000 0.892 43 D HN 0.205 8.313 8.370 -0.295 0.085 0.518 44 Q N -1.809 117.845 119.800 -0.243 0.000 2.074 44 Q HA 0.192 4.430 4.340 -0.171 0.000 0.265 44 Q C -1.053 174.888 176.000 -0.098 0.000 0.855 44 Q CA -0.749 54.963 55.803 -0.152 0.000 1.083 44 Q CB 1.614 30.287 28.738 -0.108 0.000 1.260 44 Q HN -0.287 7.774 8.270 -0.212 0.083 0.427 45 V N 2.738 122.600 119.914 -0.087 0.000 2.763 45 V HA -0.020 4.259 4.120 -0.011 -0.166 0.306 45 V C 0.498 176.571 176.094 -0.035 0.000 1.059 45 V CA 0.803 63.090 62.300 -0.023 0.000 1.138 45 V CB -0.652 31.198 31.823 0.045 0.000 0.940 45 V HN -0.468 7.637 8.190 -0.142 0.000 0.489 46 T N 9.055 123.600 114.554 -0.015 0.000 3.064 46 T HA 0.152 4.488 4.350 -0.024 0.000 0.367 46 T C -1.868 172.833 174.700 0.002 0.000 1.202 46 T CA -1.031 61.060 62.100 -0.015 0.000 1.133 46 T CB 0.279 69.135 68.868 -0.020 0.000 1.074 46 T HN 0.947 9.080 8.240 -0.004 0.105 0.519 47 R N 8.421 128.926 120.500 0.009 0.000 2.399 47 R HA -0.101 4.343 4.340 0.025 -0.088 0.324 47 R C -0.104 176.202 176.300 0.010 0.000 1.030 47 R CA -0.317 55.794 56.100 0.019 0.000 0.984 47 R CB -0.642 29.675 30.300 0.029 0.000 0.961 47 R HN 0.263 8.535 8.270 0.002 0.000 0.433 48 I N 4.830 125.407 120.570 0.011 0.000 2.938 48 I HA -0.021 4.151 4.170 0.003 0.000 0.285 48 I C 1.714 177.836 176.117 0.008 0.000 1.182 48 I CA -1.037 60.268 61.300 0.007 0.000 1.388 48 I CB -0.401 37.604 38.000 0.008 0.000 1.390 48 I HN -0.325 7.894 8.210 0.015 0.000 0.600 49 A N 4.040 126.863 122.820 0.005 0.000 1.972 49 A HA -0.243 4.080 4.320 0.005 0.000 0.219 49 A C -0.131 177.456 177.584 0.005 0.000 1.169 49 A CA 2.645 54.685 52.037 0.005 0.000 0.635 49 A CB 0.138 19.140 19.000 0.003 0.000 0.810 49 A HN 0.714 8.866 8.150 0.004 0.000 0.446 50 N N -6.258 112.446 118.700 0.007 0.000 2.307 50 N HA 0.132 4.875 4.740 0.006 0.000 0.248 50 N C -1.455 174.063 175.510 0.014 0.000 1.322 50 N CA -1.010 52.045 53.050 0.008 0.000 0.861 50 N CB 1.040 39.532 38.487 0.008 0.000 1.303 50 N HN -0.039 8.322 8.380 0.008 0.024 0.498 51 T N 0.694 115.257 114.554 0.016 0.000 2.855 51 T HA 0.220 4.787 4.350 0.028 -0.201 0.314 51 T C -1.158 173.559 174.700 0.029 0.000 1.077 51 T CA -1.248 60.867 62.100 0.025 0.000 1.095 51 T CB -0.295 68.590 68.868 0.027 0.000 0.987 51 T HN -0.817 7.431 8.240 0.013 0.000 0.546 52 P HA 0.006 4.452 4.420 0.043 0.000 0.266 52 P C -0.082 177.234 177.300 0.028 0.000 1.195 52 P CA 0.096 63.240 63.100 0.072 0.000 0.768 52 P CB 0.581 32.385 31.700 0.174 0.000 0.838 53 A N 1.471 124.231 122.820 -0.100 0.000 2.019 53 A HA -0.255 4.022 4.320 -0.071 0.000 0.219 53 A C 1.332 178.823 177.584 -0.154 0.000 1.164 53 A CA 2.319 54.259 52.037 -0.161 0.000 0.644 53 A CB -0.340 18.509 19.000 -0.252 0.000 0.805 53 A HN 0.397 8.466 8.150 -0.135 0.000 0.449 54 F N -4.597 115.376 119.950 0.038 0.000 2.120 54 F HA -0.327 4.233 4.527 0.054 0.000 0.300 54 F C 0.532 176.348 175.800 0.026 0.000 1.095 54 F CA 1.888 59.912 58.000 0.040 0.000 1.249 54 F CB -0.254 38.767 39.000 0.035 0.000 0.995 54 F HN -0.379 7.711 8.300 -0.315 0.021 0.480 55 I N -1.062 119.617 120.570 0.182 0.000 2.357 55 I HA -0.160 4.227 4.170 0.098 -0.158 0.300 55 I C 0.641 176.801 176.117 0.071 0.000 1.159 55 I CA 0.019 61.381 61.300 0.103 0.000 1.339 55 I CB -1.252 36.794 38.000 0.077 0.000 1.458 55 I HN -0.361 7.835 8.210 0.179 0.122 0.577 56 K N 7.619 128.064 120.400 0.075 0.000 2.160 56 K HA -0.338 4.021 4.320 0.066 0.000 0.206 56 K C 0.043 176.683 176.600 0.066 0.000 1.047 56 K CA 2.455 58.787 56.287 0.075 0.000 0.930 56 K CB 0.547 33.104 32.500 0.095 0.000 0.720 56 K HN 0.046 8.348 8.250 0.087 0.000 0.450 57 G N -6.021 102.811 108.800 0.053 0.000 2.337 57 G HA2 0.057 4.036 3.960 0.031 0.000 0.298 57 G HA3 0.057 4.036 3.960 0.035 0.002 0.298 57 G C -2.636 172.280 174.900 0.027 0.000 1.335 57 G CA -0.600 44.522 45.100 0.036 0.000 0.875 57 G HN -0.752 7.563 8.290 0.054 0.008 0.579 58 V N -5.314 114.608 119.914 0.014 0.000 2.834 58 V HA 0.768 5.045 4.120 0.007 -0.153 0.301 58 V C -1.454 174.640 176.094 0.000 0.000 1.066 58 V CA -1.811 60.492 62.300 0.006 0.000 1.052 58 V CB 1.223 33.046 31.823 -0.000 0.000 1.021 58 V HN 0.159 8.356 8.190 0.011 0.000 0.480 59 T N 0.912 115.464 114.554 -0.004 0.000 2.864 59 T HA 0.379 4.913 4.350 -0.021 -0.196 0.299 59 T C -2.192 172.497 174.700 -0.018 0.000 1.166 59 T CA -2.628 59.464 62.100 -0.012 0.000 1.007 59 T CB 2.418 71.285 68.868 -0.001 0.000 1.219 59 T HN 0.777 9.014 8.240 -0.004 0.000 0.506 60 N N 5.488 124.172 118.700 -0.027 0.000 2.406 60 N HA 0.306 5.191 4.740 -0.023 -0.159 0.251 60 N C -0.648 174.849 175.510 -0.023 0.000 1.069 60 N CA -0.331 52.703 53.050 -0.027 0.000 0.947 60 N CB 1.008 39.474 38.487 -0.035 0.000 1.111 60 N HN 0.252 8.611 8.380 -0.035 0.000 0.497 61 L N 2.055 123.267 121.223 -0.018 0.000 2.469 61 L HA 0.359 4.690 4.340 -0.016 0.000 0.253 61 L C -0.017 176.843 176.870 -0.016 0.000 1.143 61 L CA -0.859 53.971 54.840 -0.016 0.000 0.804 61 L CB 0.717 42.767 42.059 -0.015 0.000 1.214 61 L HN 0.278 8.394 8.230 -0.018 0.103 0.476 62 R N 0.738 121.230 120.500 -0.014 0.000 4.559 62 R HA -0.300 4.032 4.340 -0.014 0.000 0.177 62 R C -0.011 176.282 176.300 -0.012 0.000 1.875 62 R CA 1.041 57.134 56.100 -0.013 0.000 1.509 62 R CB -1.683 28.611 30.300 -0.010 0.000 1.395 62 R HN 0.368 9.011 8.270 -0.012 -0.380 0.830 63 G N -1.138 107.654 108.800 -0.013 0.000 2.902 63 G HA2 -0.208 3.745 3.960 -0.013 0.000 0.215 63 G HA3 -0.208 3.746 3.960 -0.011 0.000 0.215 63 G C -1.161 173.731 174.900 -0.013 0.000 0.976 63 G CA -0.061 45.031 45.100 -0.012 0.000 0.794 63 G HN 0.480 8.687 8.290 -0.015 0.074 0.557 64 V N -2.300 117.605 119.914 -0.014 0.000 3.087 64 V HA 0.335 4.448 4.120 -0.013 0.000 0.312 64 V C -2.153 173.932 176.094 -0.015 0.000 1.482 64 V CA -2.106 60.186 62.300 -0.013 0.000 1.015 64 V CB 3.371 35.187 31.823 -0.012 0.000 1.055 64 V HN -0.495 7.578 8.190 -0.015 0.108 0.478 65 I N -0.446 120.116 120.570 -0.013 0.000 2.892 65 I HA 0.787 5.119 4.170 -0.015 -0.171 0.306 65 I C -2.176 173.934 176.117 -0.012 0.000 1.078 65 I CA -2.471 58.821 61.300 -0.013 0.000 1.032 65 I CB 4.204 42.196 38.000 -0.013 0.000 1.229 65 I HN -0.080 8.122 8.210 -0.012 0.000 0.435 66 V N 4.720 124.627 119.914 -0.011 0.000 2.969 66 V HA 0.590 4.704 4.120 -0.011 0.000 0.304 66 V C -3.125 172.965 176.094 -0.007 0.000 1.192 66 V CA -3.757 58.536 62.300 -0.011 0.000 0.962 66 V CB 4.506 36.320 31.823 -0.015 0.000 1.045 66 V HN 0.730 8.913 8.190 -0.011 0.000 0.428 67 P HA 0.099 4.522 4.420 0.006 0.000 0.271 67 P C -2.331 174.969 177.300 0.000 0.000 1.216 67 P CA -0.347 62.754 63.100 0.001 0.000 0.771 67 P CB 0.195 31.894 31.700 -0.000 0.000 0.864 68 I N 2.963 123.540 120.570 0.013 0.000 2.509 68 I HA 0.394 4.772 4.170 -0.002 -0.208 0.293 68 I C -1.404 174.734 176.117 0.035 0.000 1.020 68 I CA -1.921 59.388 61.300 0.015 0.000 1.088 68 I CB 4.341 42.354 38.000 0.021 0.000 1.267 68 I HN 0.617 8.735 8.210 0.021 0.104 0.430 69 V N 7.045 126.977 119.914 0.031 0.000 2.555 69 V HA 0.549 4.923 4.120 0.095 -0.198 0.302 69 V C -2.127 174.010 176.094 0.071 0.000 1.038 69 V CA -1.880 60.460 62.300 0.067 0.000 0.887 69 V CB 3.515 35.368 31.823 0.050 0.000 0.991 69 V HN 0.508 8.701 8.190 0.004 0.000 0.434 70 D N 4.404 124.871 120.400 0.113 0.000 2.274 70 D HA 0.299 4.979 4.640 0.067 0.000 0.239 70 D C 0.317 176.708 176.300 0.152 0.000 1.104 70 D CA -2.069 51.992 54.000 0.102 0.000 0.840 70 D CB 1.809 42.661 40.800 0.086 0.000 1.100 70 D HN 0.049 8.509 8.370 0.149 0.000 0.477 71 L N 5.367 126.673 121.223 0.139 0.000 2.362 71 L HA -0.244 4.268 4.340 0.287 0.000 0.219 71 L C 1.883 178.911 176.870 0.263 0.000 1.134 71 L CA 2.192 57.173 54.840 0.235 0.000 0.807 71 L CB -0.053 42.133 42.059 0.212 0.000 0.927 71 L HN 0.654 8.933 8.230 0.083 0.000 0.447 72 R N -1.558 119.037 120.500 0.159 0.000 2.092 72 R HA -0.380 4.137 4.340 0.121 -0.104 0.231 72 R C 1.607 177.979 176.300 0.121 0.000 1.119 72 R CA 3.523 59.691 56.100 0.113 0.000 0.970 72 R CB 0.246 30.572 30.300 0.043 0.000 0.864 72 R HN 0.269 8.992 8.270 0.115 -0.385 0.440 73 I N -1.560 119.094 120.570 0.140 0.000 2.429 73 I HA -0.311 3.891 4.170 0.053 0.000 0.247 73 I C 1.898 178.215 176.117 0.333 0.000 1.099 73 I CA 3.060 64.434 61.300 0.123 0.000 1.422 73 I CB 0.200 38.210 38.000 0.016 0.000 1.112 73 I HN -0.594 7.587 8.210 0.144 0.116 0.430 74 K N -0.572 120.106 120.400 0.462 0.000 2.217 74 K HA -0.277 4.483 4.320 0.734 0.000 0.202 74 K C -0.354 176.531 176.600 0.475 0.000 1.051 74 K CA 3.189 59.801 56.287 0.540 0.000 0.952 74 K CB 0.799 33.540 32.500 0.401 0.000 0.736 74 K HN 0.394 8.868 8.250 0.375 0.000 0.453 75 F N -3.226 116.861 119.950 0.227 0.000 2.880 75 F HA 0.147 4.784 4.527 0.183 0.000 0.328 75 F C -1.947 173.956 175.800 0.171 0.000 1.146 75 F CA -0.901 57.217 58.000 0.197 0.000 1.135 75 F CB 1.783 40.917 39.000 0.223 0.000 1.151 75 F HN -0.344 8.101 8.300 0.423 0.109 0.523 76 S N -2.393 113.326 115.700 0.031 0.000 3.635 76 S HA -0.436 4.170 4.470 0.012 -0.129 0.328 76 S C -0.446 174.103 174.600 -0.084 0.000 1.135 76 S CA 1.408 59.577 58.200 -0.052 0.000 0.942 76 S CB -2.473 60.674 63.200 -0.089 0.000 0.930 76 S HN -0.338 8.063 8.310 0.152 0.000 0.512 77 Q N -1.618 118.203 119.800 0.034 0.000 2.469 77 Q HA -0.235 4.149 4.340 0.073 0.000 0.279 77 Q C 1.494 177.514 176.000 0.034 0.000 1.097 77 Q CA 1.118 56.977 55.803 0.092 0.000 0.951 77 Q CB 0.889 29.756 28.738 0.214 0.000 1.297 77 Q HN -0.966 7.358 8.270 0.132 0.025 0.465 78 V N 2.763 122.698 119.914 0.035 0.000 2.220 78 V HA -0.340 3.774 4.120 -0.010 0.000 0.246 78 V C 0.629 176.723 176.094 -0.000 0.000 1.049 78 V CA 3.663 65.967 62.300 0.007 0.000 1.003 78 V CB 0.560 32.389 31.823 0.010 0.000 0.634 78 V HN 0.565 8.797 8.190 0.070 0.000 0.444 79 D N -4.314 116.087 120.400 0.000 0.000 3.285 79 D HA 0.123 4.745 4.640 -0.031 0.000 0.273 79 D C -1.304 174.969 176.300 -0.045 0.000 1.295 79 D CA -0.771 53.215 54.000 -0.024 0.000 0.762 79 D CB 0.292 41.078 40.800 -0.023 0.000 1.379 79 D HN -0.046 8.334 8.370 0.017 0.000 0.612 80 V N 2.312 122.195 119.914 -0.052 0.000 2.720 80 V HA -0.234 3.833 4.120 -0.088 0.000 0.307 80 V C -0.112 175.860 176.094 -0.204 0.000 1.071 80 V CA 1.682 63.918 62.300 -0.107 0.000 1.199 80 V CB 0.491 32.261 31.823 -0.088 0.000 0.900 80 V HN 0.043 8.214 8.190 -0.032 0.000 0.494 81 D N 3.219 123.453 120.400 -0.277 0.000 2.623 81 D HA 0.075 4.392 4.640 -0.539 0.000 0.241 81 D C -1.206 174.834 176.300 -0.433 0.000 1.241 81 D CA -0.767 53.005 54.000 -0.380 0.000 0.788 81 D CB 2.571 43.261 40.800 -0.184 0.000 1.413 81 D HN -0.256 7.973 8.370 -0.235 0.000 0.429 82 Y N 1.151 121.364 120.300 -0.145 0.000 3.127 82 Y HA -0.062 4.160 4.550 -0.548 0.000 0.387 82 Y C -0.916 174.840 175.900 -0.239 0.000 1.029 82 Y CA -0.063 57.858 58.100 -0.299 0.000 1.905 82 Y CB -1.824 36.561 38.460 -0.125 0.000 2.007 82 Y HN 0.204 8.200 8.280 -0.473 0.000 0.435 83 N N -3.411 115.220 118.700 -0.116 0.000 1.862 83 N HA 0.006 4.708 4.740 -0.063 0.000 0.235 83 N C -0.568 174.896 175.510 -0.076 0.000 1.398 83 N CA 0.674 53.682 53.050 -0.070 0.000 0.779 83 N CB 2.004 40.479 38.487 -0.020 0.000 1.086 83 N HN -0.184 7.976 8.380 -0.175 0.116 0.490 84 D N -0.771 119.568 120.400 -0.102 0.000 2.474 84 D HA 0.135 4.904 4.640 -0.034 -0.149 0.213 84 D C -0.642 175.615 176.300 -0.072 0.000 1.120 84 D CA -0.494 53.468 54.000 -0.065 0.000 0.836 84 D CB 2.454 43.223 40.800 -0.052 0.000 1.019 84 D HN -0.050 8.117 8.370 -0.141 0.118 0.507 85 N N -2.088 116.530 118.700 -0.137 0.000 2.547 85 N HA 0.095 4.813 4.740 -0.072 -0.021 0.285 85 N C -0.416 174.995 175.510 -0.166 0.000 1.600 85 N CA 0.165 53.139 53.050 -0.126 0.000 0.872 85 N CB 0.487 38.885 38.487 -0.148 0.000 1.412 85 N HN -0.281 7.982 8.380 -0.196 0.000 0.489 86 T N -2.498 111.934 114.554 -0.203 0.000 3.022 86 T HA 0.067 4.052 4.350 -0.608 0.000 0.250 86 T C -0.240 174.491 174.700 0.052 0.000 1.060 86 T CA 0.451 62.378 62.100 -0.288 0.000 1.013 86 T CB 0.713 69.359 68.868 -0.370 0.000 0.982 86 T HN -0.193 7.957 8.240 -0.150 0.000 0.508 87 V N 1.895 121.820 119.914 0.019 0.000 2.904 87 V HA 0.070 4.234 4.120 0.072 0.000 0.305 87 V C -1.451 174.644 176.094 0.001 0.000 1.067 87 V CA -0.120 62.199 62.300 0.031 0.000 1.044 87 V CB 1.606 33.432 31.823 0.005 0.000 1.050 87 V HN 0.124 8.299 8.190 -0.025 0.000 0.475 88 V N 3.311 123.220 119.914 -0.009 0.000 2.638 88 V HA 0.502 4.737 4.120 -0.081 -0.163 0.306 88 V C -1.211 174.831 176.094 -0.087 0.000 1.052 88 V CA -1.534 60.738 62.300 -0.047 0.000 0.885 88 V CB 2.946 34.771 31.823 0.003 0.000 0.999 88 V HN 0.639 8.744 8.190 0.008 0.090 0.424 89 I N 6.791 127.266 120.570 -0.157 0.000 2.377 89 I HA 0.246 4.359 4.170 -0.095 0.000 0.293 89 I C -1.387 174.665 176.117 -0.107 0.000 0.987 89 I CA -0.983 60.230 61.300 -0.146 0.000 1.185 89 I CB 1.999 39.854 38.000 -0.242 0.000 1.341 89 I HN 0.784 8.874 8.210 -0.200 0.000 0.455 90 V N 6.276 126.151 119.914 -0.064 0.000 2.483 90 V HA 0.379 4.579 4.120 -0.049 -0.109 0.295 90 V C -1.213 174.859 176.094 -0.036 0.000 1.035 90 V CA -0.790 61.483 62.300 -0.045 0.000 0.896 90 V CB 1.421 33.226 31.823 -0.030 0.000 0.986 90 V HN 0.753 8.912 8.190 -0.052 0.000 0.447 91 L N 4.969 126.173 121.223 -0.031 0.000 2.393 91 L HA 0.775 5.264 4.340 -0.015 -0.158 0.260 91 L C -1.951 174.908 176.870 -0.018 0.000 1.002 91 L CA -1.482 53.346 54.840 -0.020 0.000 0.818 91 L CB 4.091 46.139 42.059 -0.019 0.000 1.369 91 L HN 1.144 9.255 8.230 -0.033 0.099 0.412 92 N N -1.236 117.456 118.700 -0.013 0.000 2.277 92 N HA 0.651 5.496 4.740 -0.015 -0.114 0.286 92 N C -2.264 173.240 175.510 -0.010 0.000 1.140 92 N CA -0.372 52.670 53.050 -0.013 0.000 0.799 92 N CB 3.526 42.005 38.487 -0.013 0.000 1.596 92 N HN 0.471 8.846 8.380 -0.010 0.000 0.473 93 L N -1.621 119.595 121.223 -0.011 0.000 2.230 93 L HA 0.397 4.733 4.340 -0.007 0.000 0.255 93 L C 2.100 178.965 176.870 -0.009 0.000 1.039 93 L CA -2.629 52.206 54.840 -0.009 0.000 0.846 93 L CB 1.914 43.968 42.059 -0.009 0.000 1.419 93 L HN 0.617 8.839 8.230 -0.013 0.000 0.435 94 G N 0.962 109.757 108.800 -0.007 0.000 2.884 94 G HA2 -0.441 3.515 3.960 -0.007 0.000 0.262 94 G HA3 -0.441 3.516 3.960 -0.006 0.000 0.262 94 G C 0.353 175.249 174.900 -0.007 0.000 1.107 94 G CA 2.707 47.803 45.100 -0.007 0.000 0.739 94 G HN 0.538 8.825 8.290 -0.006 0.000 0.663 95 Q N -1.089 118.706 119.800 -0.008 0.000 2.063 95 Q HA 0.139 4.475 4.340 -0.008 0.000 0.245 95 Q C -1.402 174.592 176.000 -0.010 0.000 0.828 95 Q CA -0.381 55.417 55.803 -0.008 0.000 1.089 95 Q CB 0.347 29.081 28.738 -0.007 0.000 1.232 95 Q HN -0.085 8.180 8.270 -0.009 0.000 0.445 96 R N -1.945 118.548 120.500 -0.012 0.000 2.734 96 R HA 0.457 4.789 4.340 -0.013 0.000 0.271 96 R C -2.750 173.541 176.300 -0.016 0.000 1.021 96 R CA -0.757 55.335 56.100 -0.014 0.000 0.893 96 R CB 3.049 33.339 30.300 -0.017 0.000 1.244 96 R HN 0.116 8.274 8.270 -0.012 0.105 0.464 97 V N 0.734 120.638 119.914 -0.017 0.000 2.888 97 V HA 0.865 5.110 4.120 -0.018 -0.135 0.309 97 V C -2.058 174.023 176.094 -0.021 0.000 1.114 97 V CA -1.783 60.506 62.300 -0.018 0.000 0.940 97 V CB 2.906 34.719 31.823 -0.016 0.000 1.021 97 V HN 0.181 8.361 8.190 -0.017 0.000 0.426 98 V N 5.088 124.987 119.914 -0.024 0.000 3.156 98 V HA 0.637 4.871 4.120 -0.023 -0.128 0.306 98 V C -2.814 173.260 176.094 -0.033 0.000 1.468 98 V CA -2.586 59.698 62.300 -0.028 0.000 1.047 98 V CB 3.284 35.086 31.823 -0.035 0.000 1.078 98 V HN 0.856 9.032 8.190 -0.024 0.000 0.468 99 G N -1.925 106.852 108.800 -0.038 0.000 2.548 99 G HA2 0.824 4.742 3.960 -0.069 0.000 0.301 99 G HA3 0.824 4.824 3.960 -0.057 -0.074 0.301 99 G C -3.156 171.702 174.900 -0.071 0.000 1.349 99 G CA 0.184 45.248 45.100 -0.060 0.000 0.792 99 G HN -0.388 7.883 8.290 -0.031 0.000 0.481 100 I N -6.246 114.250 120.570 -0.124 0.000 2.722 100 I HA 0.856 5.153 4.170 -0.080 -0.175 0.295 100 I C -1.637 174.367 176.117 -0.189 0.000 1.161 100 I CA -2.089 59.120 61.300 -0.150 0.000 1.032 100 I CB 4.317 42.192 38.000 -0.209 0.000 1.244 100 I HN 0.518 8.636 8.210 -0.154 0.000 0.421 101 V N 0.711 120.553 119.914 -0.120 0.000 2.686 101 V HA 0.591 4.825 4.120 -0.079 -0.162 0.295 101 V C -1.005 174.987 176.094 -0.169 0.000 1.055 101 V CA -0.994 61.250 62.300 -0.092 0.000 1.050 101 V CB 0.396 32.218 31.823 -0.001 0.000 0.984 101 V HN -0.441 7.705 8.190 -0.075 0.000 0.482 102 V N 2.404 122.225 119.914 -0.154 0.000 3.188 102 V HA 0.146 4.206 4.120 -0.100 0.000 0.305 102 V C -1.891 174.185 176.094 -0.030 0.000 1.232 102 V CA -1.737 60.477 62.300 -0.144 0.000 1.043 102 V CB 4.713 36.325 31.823 -0.351 0.000 1.068 102 V HN 0.321 8.342 8.190 -0.105 0.106 0.439 103 D N 1.634 122.064 120.400 0.050 0.000 2.149 103 D HA -0.038 4.696 4.640 0.006 -0.091 0.206 103 D C 0.046 176.376 176.300 0.050 0.000 0.967 103 D CA 1.319 55.346 54.000 0.045 0.000 0.848 103 D CB 1.461 42.306 40.800 0.075 0.000 0.998 103 D HN 0.302 8.749 8.370 0.129 0.000 0.474 104 G N -2.912 105.942 108.800 0.089 0.000 2.489 104 G HA2 0.054 4.045 3.960 0.053 0.000 0.291 104 G HA3 0.054 4.058 3.960 0.073 0.000 0.291 104 G C -2.719 172.262 174.900 0.136 0.000 1.487 104 G CA -0.407 44.742 45.100 0.082 0.000 0.795 104 G HN -0.865 7.511 8.290 0.143 0.000 0.513 105 V N -1.788 118.194 119.914 0.113 0.000 2.427 105 V HA 0.291 4.642 4.120 0.237 -0.089 0.268 105 V C -0.846 175.321 176.094 0.122 0.000 1.046 105 V CA -0.502 61.886 62.300 0.148 0.000 0.970 105 V CB -0.687 31.199 31.823 0.105 0.000 1.001 105 V HN 0.292 8.528 8.190 0.077 0.000 0.476 106 S N 7.721 123.501 115.700 0.134 0.000 2.377 106 S HA -0.017 4.500 4.470 0.078 0.000 0.223 106 S C 0.025 174.668 174.600 0.071 0.000 1.030 106 S CA 1.440 59.693 58.200 0.089 0.000 0.970 106 S CB 0.666 63.911 63.200 0.074 0.000 0.830 106 S HN 0.410 8.732 8.310 0.179 0.096 0.473 107 D N -1.159 119.289 120.400 0.081 0.000 2.879 107 D HA 0.181 4.856 4.640 0.058 0.000 0.346 107 D C -2.648 173.702 176.300 0.084 0.000 1.390 107 D CA -0.156 53.884 54.000 0.067 0.000 0.838 107 D CB 2.903 43.733 40.800 0.050 0.000 1.416 107 D HN -0.637 7.796 8.370 0.104 0.000 0.493 108 V N -0.028 119.932 119.914 0.077 0.000 2.569 108 V HA 0.693 5.062 4.120 0.120 -0.176 0.301 108 V C -1.056 175.091 176.094 0.090 0.000 1.044 108 V CA -1.044 61.312 62.300 0.093 0.000 0.874 108 V CB 2.360 34.227 31.823 0.073 0.000 1.002 108 V HN 0.148 8.376 8.190 0.062 0.000 0.424 109 L N 6.272 127.571 121.223 0.126 0.000 2.397 109 L HA 0.524 4.915 4.340 0.085 0.000 0.251 109 L C -2.204 174.783 176.870 0.195 0.000 1.064 109 L CA -1.291 53.620 54.840 0.117 0.000 0.859 109 L CB 4.101 46.206 42.059 0.076 0.000 1.468 109 L HN 0.922 9.258 8.230 0.176 0.000 0.411 110 S N -0.895 114.903 115.700 0.164 0.000 2.521 110 S HA 0.817 5.629 4.470 0.344 -0.136 0.295 110 S C -1.305 173.408 174.600 0.187 0.000 1.098 110 S CA -0.807 57.522 58.200 0.214 0.000 0.999 110 S CB 1.386 64.655 63.200 0.116 0.000 1.034 110 S HN -0.025 8.348 8.310 0.105 0.000 0.483 111 L N 3.668 125.064 121.223 0.289 0.000 2.415 111 L HA 0.338 4.852 4.340 0.071 -0.131 0.256 111 L C -1.694 175.295 176.870 0.197 0.000 1.010 111 L CA -0.408 54.522 54.840 0.150 0.000 0.826 111 L CB 5.075 47.086 42.059 -0.080 0.000 1.405 111 L HN 0.870 9.380 8.230 0.466 0.000 0.410 112 T N 2.016 116.627 114.554 0.095 0.000 2.924 112 T HA 0.314 4.802 4.350 0.101 -0.077 0.291 112 T C -0.159 174.576 174.700 0.057 0.000 1.045 112 T CA -1.902 60.245 62.100 0.079 0.000 1.015 112 T CB 2.156 71.051 68.868 0.045 0.000 1.103 112 T HN 0.095 8.654 8.240 0.044 -0.292 0.496 113 A N 3.225 126.078 122.820 0.056 0.000 2.024 113 A HA -0.218 4.130 4.320 0.046 0.000 0.220 113 A C 1.401 178.995 177.584 0.017 0.000 1.164 113 A CA 2.819 54.880 52.037 0.040 0.000 0.643 113 A CB -0.560 18.463 19.000 0.038 0.000 0.806 113 A HN 0.509 8.695 8.150 0.060 0.000 0.451 114 E N -2.588 117.620 120.200 0.013 0.000 2.153 114 E HA -0.350 4.001 4.350 0.002 0.000 0.194 114 E C 1.985 178.580 176.600 -0.009 0.000 0.988 114 E CA 2.462 58.863 56.400 0.003 0.000 0.811 114 E CB -0.336 29.367 29.700 0.005 0.000 0.746 114 E HN 0.326 8.675 8.360 0.020 0.023 0.466 115 Q N -1.320 118.472 119.800 -0.014 0.000 2.096 115 Q HA -0.143 4.176 4.340 -0.036 0.000 0.197 115 Q C 2.238 178.207 176.000 -0.051 0.000 0.964 115 Q CA 2.435 58.215 55.803 -0.037 0.000 0.838 115 Q CB 0.767 29.475 28.738 -0.050 0.000 0.906 115 Q HN -0.299 7.833 8.270 -0.004 0.135 0.444 116 I N -1.127 119.418 120.570 -0.042 0.000 2.212 116 I HA -0.079 4.246 4.170 -0.081 -0.203 0.285 116 I C -0.445 175.658 176.117 -0.024 0.000 1.116 116 I CA 0.705 61.976 61.300 -0.049 0.000 1.644 116 I CB -2.128 35.852 38.000 -0.033 0.000 1.485 116 I HN -0.392 7.731 8.210 -0.022 0.074 0.728 117 R N 2.490 122.973 120.500 -0.028 0.000 2.107 117 R HA 0.335 4.670 4.340 -0.009 0.000 0.195 117 R C -1.656 174.633 176.300 -0.018 0.000 1.214 117 R CA 0.733 56.822 56.100 -0.017 0.000 1.129 117 R CB -0.097 30.195 30.300 -0.014 0.000 1.045 117 R HN -0.251 7.937 8.270 -0.041 0.057 0.489 118 P HA -0.010 4.404 4.420 -0.010 0.000 0.282 118 P C -2.020 175.268 177.300 -0.020 0.000 1.286 118 P CA -0.401 62.688 63.100 -0.019 0.000 0.777 118 P CB 0.592 32.278 31.700 -0.024 0.000 1.184 119 A N -3.806 119.010 122.820 -0.006 0.000 2.606 119 A HA 0.369 4.644 4.320 -0.021 0.031 0.293 119 A C -2.055 175.552 177.584 0.038 0.000 1.082 119 A CA -1.293 50.746 52.037 0.003 0.000 0.685 119 A CB 2.087 21.094 19.000 0.011 0.000 1.284 119 A HN -0.014 8.138 8.150 0.003 0.000 0.408 120 P HA 0.107 4.602 4.420 0.125 0.000 0.220 120 P C -0.837 176.600 177.300 0.229 0.000 1.778 120 P CA -0.172 63.032 63.100 0.173 0.000 0.912 120 P CB -2.003 29.869 31.700 0.288 0.000 1.861 121 E N -0.159 120.131 120.200 0.150 0.000 2.357 121 E HA -0.209 4.209 4.350 0.114 0.000 0.194 121 E C -0.635 176.046 176.600 0.134 0.000 1.177 121 E CA -0.508 55.961 56.400 0.116 0.000 0.998 121 E CB -1.537 28.198 29.700 0.058 0.000 1.106 121 E HN -0.099 8.237 8.360 0.107 0.089 0.470 122 F N 1.490 121.454 119.950 0.024 0.000 2.456 122 F HA -0.137 4.384 4.527 -0.010 0.000 0.306 122 F C 1.233 177.024 175.800 -0.015 0.000 1.278 122 F CA -0.210 57.785 58.000 -0.008 0.000 1.264 122 F CB 1.187 40.169 39.000 -0.030 0.000 1.253 122 F HN -0.506 7.864 8.300 0.329 0.128 0.554 123 A N 3.145 125.362 122.820 -1.005 0.000 2.233 123 A HA 0.003 4.101 4.320 -0.370 0.000 0.230 123 A C -0.958 176.457 177.584 -0.281 0.000 1.347 123 A CA -0.309 51.344 52.037 -0.639 0.000 1.087 123 A CB -2.140 16.372 19.000 -0.814 0.000 0.871 123 A HN 0.167 6.757 8.150 -2.600 0.000 0.519 124 V N -4.941 114.929 119.914 -0.074 0.000 3.376 124 V HA -0.104 4.001 4.120 -0.025 0.000 0.303 124 V C 1.214 177.318 176.094 0.017 0.000 1.100 124 V CA -0.449 61.838 62.300 -0.022 0.000 1.126 124 V CB 0.624 32.384 31.823 -0.106 0.000 1.085 124 V HN -0.640 7.407 8.190 -0.032 0.124 0.480 125 T N -4.565 110.032 114.554 0.071 0.000 2.977 125 T HA -0.318 4.099 4.350 0.113 0.000 0.271 125 T C 0.444 175.245 174.700 0.169 0.000 1.105 125 T CA 1.689 63.879 62.100 0.150 0.000 1.116 125 T CB 0.128 69.138 68.868 0.235 0.000 0.878 125 T HN 0.090 8.361 8.240 0.052 0.000 0.509 126 L N 2.110 123.443 121.223 0.183 0.000 2.485 126 L HA -0.018 4.464 4.340 0.152 -0.051 0.279 126 L C -0.658 176.165 176.870 -0.078 0.000 1.124 126 L CA 0.001 54.925 54.840 0.140 0.000 0.888 126 L CB -0.637 41.630 42.059 0.347 0.000 1.217 126 L HN -0.541 7.758 8.230 0.209 0.057 0.464 127 S N 6.237 121.753 115.700 -0.308 0.000 2.584 127 S HA 0.065 4.414 4.470 -0.202 0.000 0.270 127 S C 1.008 175.323 174.600 -0.475 0.000 1.346 127 S CA -0.037 57.928 58.200 -0.390 0.000 1.018 127 S CB 0.891 63.834 63.200 -0.428 0.000 0.899 127 S HN -0.081 8.039 8.310 -0.316 0.000 0.542 128 T N -0.601 113.789 114.554 -0.274 0.000 2.867 128 T HA -0.286 3.975 4.350 -0.148 0.000 0.268 128 T C 1.494 176.076 174.700 -0.196 0.000 1.057 128 T CA 2.803 64.794 62.100 -0.183 0.000 1.136 128 T CB -0.004 68.803 68.868 -0.101 0.000 0.874 128 T HN 0.408 8.527 8.240 -0.202 0.000 0.466 129 E N 1.448 121.509 120.200 -0.231 0.000 2.347 129 E HA -0.114 4.211 4.350 -0.041 0.000 0.196 129 E C -0.329 176.272 176.600 0.002 0.000 1.008 129 E CA 1.930 58.280 56.400 -0.083 0.000 0.852 129 E CB -0.849 28.854 29.700 0.004 0.000 0.783 129 E HN 0.678 8.854 8.360 -0.274 0.020 0.505 130 Y N -6.737 113.557 120.300 -0.010 0.000 2.715 130 Y HA 0.298 4.846 4.550 -0.003 0.000 0.255 130 Y C -1.594 174.308 175.900 0.004 0.000 1.139 130 Y CA -3.206 54.889 58.100 -0.009 0.000 1.151 130 Y CB -0.825 37.619 38.460 -0.027 0.000 1.201 130 Y HN -0.877 6.926 8.280 -0.731 0.038 0.556 131 L N 2.004 123.160 121.223 -0.111 0.000 2.514 131 L HA -0.093 4.221 4.340 -0.043 0.000 0.280 131 L C 0.774 177.656 176.870 0.019 0.000 1.223 131 L CA 0.753 55.564 54.840 -0.047 0.000 0.864 131 L CB 1.352 43.381 42.059 -0.051 0.000 1.118 131 L HN -0.616 7.344 8.230 -0.157 0.177 0.494 132 T N -0.768 113.797 114.554 0.018 0.000 2.689 132 T HA -0.012 4.430 4.350 0.031 -0.073 0.308 132 T C -0.544 174.151 174.700 -0.009 0.000 1.021 132 T CA -0.158 61.944 62.100 0.003 0.000 0.973 132 T CB 1.476 70.311 68.868 -0.056 0.000 1.113 132 T HN -0.287 7.959 8.240 0.011 0.000 0.522 133 G N -2.786 105.998 108.800 -0.028 0.000 2.788 133 G HA2 0.678 4.710 3.960 -0.027 0.000 0.293 133 G HA3 0.678 4.616 3.960 -0.037 0.000 0.293 133 G C -2.299 172.548 174.900 -0.088 0.000 1.305 133 G CA -1.760 43.314 45.100 -0.043 0.000 1.005 133 G HN 0.294 8.453 8.290 -0.035 0.110 0.496 134 L N -1.832 119.336 121.223 -0.092 0.000 2.371 134 L HA 0.815 5.235 4.340 -0.165 -0.179 0.262 134 L C -1.116 175.680 176.870 -0.124 0.000 1.006 134 L CA -1.302 53.465 54.840 -0.123 0.000 0.818 134 L CB 4.982 46.985 42.059 -0.093 0.000 1.354 134 L HN 0.470 8.591 8.230 -0.068 0.069 0.415 135 G N -0.960 107.749 108.800 -0.152 0.000 2.649 135 G HA2 0.375 4.405 3.960 -0.101 0.000 0.290 135 G HA3 0.375 4.241 3.960 -0.157 0.000 0.290 135 G C -3.285 171.536 174.900 -0.131 0.000 1.426 135 G CA -0.435 44.584 45.100 -0.135 0.000 0.794 135 G HN 0.252 8.436 8.290 -0.177 0.000 0.483 136 A N -0.558 122.201 122.820 -0.102 0.000 2.354 136 A HA 0.768 5.165 4.320 -0.095 -0.133 0.321 136 A C -1.423 176.115 177.584 -0.076 0.000 1.125 136 A CA -1.597 50.389 52.037 -0.085 0.000 0.799 136 A CB 3.463 22.425 19.000 -0.063 0.000 1.293 136 A HN 0.221 8.318 8.150 -0.088 0.000 0.452 137 L N 2.314 123.499 121.223 -0.064 0.000 2.470 137 L HA 0.361 4.677 4.340 -0.039 0.000 0.256 137 L C 0.694 177.544 176.870 -0.033 0.000 1.357 137 L CA -0.204 54.608 54.840 -0.047 0.000 0.902 137 L CB -0.003 42.024 42.059 -0.053 0.000 1.121 137 L HN 0.567 8.656 8.230 -0.065 0.102 0.507 138 G N 6.956 115.740 108.800 -0.027 0.000 3.078 138 G HA2 -0.501 3.449 3.960 -0.017 0.000 0.227 138 G HA3 -0.501 3.450 3.960 -0.016 0.000 0.227 138 G C -0.155 174.731 174.900 -0.023 0.000 1.306 138 G CA 1.934 47.022 45.100 -0.020 0.000 0.841 138 G HN 0.426 8.700 8.290 -0.027 0.000 0.530 139 D N 0.169 120.552 120.400 -0.028 0.000 1.921 139 D HA 0.012 4.633 4.640 -0.031 0.000 0.470 139 D C 0.127 176.403 176.300 -0.039 0.000 0.957 139 D CA -0.277 53.705 54.000 -0.030 0.000 0.974 139 D CB 1.606 42.392 40.800 -0.023 0.000 1.682 139 D HN 0.003 8.246 8.370 -0.030 0.109 0.528 140 R N -0.198 120.277 120.500 -0.042 0.000 2.774 140 R HA -0.054 4.253 4.340 -0.054 0.000 0.269 140 R C -1.485 174.771 176.300 -0.074 0.000 1.068 140 R CA 0.896 56.963 56.100 -0.055 0.000 1.180 140 R CB 0.840 31.110 30.300 -0.050 0.000 1.077 140 R HN -0.496 7.752 8.270 -0.036 0.000 0.513 141 M N -1.533 118.010 119.600 -0.096 0.000 2.550 141 M HA 0.561 5.099 4.480 -0.122 -0.131 0.292 141 M C -1.016 175.183 176.300 -0.169 0.000 1.221 141 M CA -0.757 54.468 55.300 -0.125 0.000 0.873 141 M CB 4.436 36.965 32.600 -0.118 0.000 1.727 141 M HN 0.009 8.241 8.290 -0.096 0.000 0.459 142 L N -0.764 120.334 121.223 -0.209 0.000 2.431 142 L HA 0.476 4.812 4.340 -0.299 -0.176 0.266 142 L C -1.546 175.142 176.870 -0.304 0.000 0.978 142 L CA -1.094 53.585 54.840 -0.270 0.000 0.822 142 L CB 4.878 46.781 42.059 -0.259 0.000 1.310 142 L HN 0.749 8.862 8.230 -0.195 0.000 0.409 143 I N 2.705 123.030 120.570 -0.410 0.000 2.322 143 I HA 0.069 4.215 4.170 -0.275 -0.141 0.292 143 I C -0.514 175.476 176.117 -0.212 0.000 1.060 143 I CA -0.455 60.627 61.300 -0.363 0.000 1.309 143 I CB 0.330 37.961 38.000 -0.615 0.000 1.415 143 I HN 0.210 7.982 8.210 -0.553 0.106 0.492 144 L N 8.816 129.935 121.223 -0.173 0.000 2.342 144 L HA 0.211 4.660 4.340 -0.121 -0.181 0.285 144 L C 0.211 177.089 176.870 0.013 0.000 1.095 144 L CA -1.456 53.314 54.840 -0.116 0.000 0.843 144 L CB -1.825 40.123 42.059 -0.185 0.000 1.201 144 L HN 0.480 8.479 8.230 -0.174 0.126 0.445 145 V N 7.040 127.016 119.914 0.104 0.000 2.540 145 V HA -0.244 3.933 4.120 0.095 0.000 0.297 145 V C -0.016 176.151 176.094 0.122 0.000 1.024 145 V CA 1.281 63.660 62.300 0.131 0.000 1.105 145 V CB 0.485 32.428 31.823 0.201 0.000 0.938 145 V HN 0.701 8.974 8.190 0.138 0.000 0.482 146 N N 8.145 126.905 118.700 0.100 0.000 3.115 146 N HA -0.153 4.647 4.740 0.099 0.000 0.305 146 N C 0.473 176.039 175.510 0.094 0.000 1.305 146 N CA -0.553 52.556 53.050 0.099 0.000 1.154 146 N CB -1.859 36.687 38.487 0.098 0.000 1.454 146 N HN 0.432 8.867 8.380 0.091 0.000 0.551 147 I N 2.441 123.067 120.570 0.093 0.000 2.208 147 I HA -0.415 3.787 4.170 0.053 0.000 0.245 147 I C 0.299 176.442 176.117 0.043 0.000 1.097 147 I CA 2.171 63.510 61.300 0.064 0.000 1.363 147 I CB 0.195 38.238 38.000 0.071 0.000 1.051 147 I HN -0.158 8.038 8.210 0.116 0.084 0.413 148 E N -3.945 116.284 120.200 0.048 0.000 2.409 148 E HA -0.246 4.117 4.350 0.021 0.000 0.198 148 E C 0.657 177.276 176.600 0.031 0.000 1.024 148 E CA 1.861 58.280 56.400 0.033 0.000 0.861 148 E CB -0.460 29.259 29.700 0.032 0.000 0.788 148 E HN 0.339 8.737 8.360 0.064 0.000 0.521 149 K N -3.755 116.672 120.400 0.045 0.000 2.477 149 K HA 0.204 4.542 4.320 0.031 0.000 0.208 149 K C 0.324 176.951 176.600 0.045 0.000 1.117 149 K CA -0.651 55.665 56.287 0.049 0.000 1.039 149 K CB 1.159 33.700 32.500 0.068 0.000 0.937 149 K HN -0.431 7.693 8.250 0.058 0.160 0.570 150 L N 2.736 123.974 121.223 0.024 0.000 1.948 150 L HA -0.314 4.014 4.340 -0.020 0.000 0.212 150 L C 0.247 177.020 176.870 -0.162 0.000 1.074 150 L CA 3.736 58.546 54.840 -0.051 0.000 0.753 150 L CB -0.180 41.863 42.059 -0.026 0.000 0.888 150 L HN -0.342 7.774 8.230 0.035 0.135 0.432 151 L N -2.581 118.579 121.223 -0.105 0.000 2.141 151 L HA -0.388 3.857 4.340 -0.159 0.000 0.209 151 L C 1.543 178.361 176.870 -0.087 0.000 1.094 151 L CA 2.759 57.533 54.840 -0.110 0.000 0.763 151 L CB -0.655 41.364 42.059 -0.067 0.000 0.908 151 L HN -0.313 7.879 8.230 -0.063 0.000 0.437 152 N N -0.963 117.707 118.700 -0.050 0.000 2.069 152 N HA -0.382 4.344 4.740 -0.024 0.000 0.191 152 N C 1.963 177.457 175.510 -0.026 0.000 1.031 152 N CA 3.205 56.240 53.050 -0.026 0.000 0.852 152 N CB -0.404 38.081 38.487 -0.003 0.000 1.018 152 N HN 0.275 8.621 8.380 -0.038 0.012 0.423 153 S N -2.484 113.200 115.700 -0.027 0.000 2.461 153 S HA -0.089 4.400 4.470 0.031 0.000 0.228 153 S C 0.609 175.165 174.600 -0.073 0.000 1.005 153 S CA 2.423 60.627 58.200 0.007 0.000 0.942 153 S CB 0.444 63.733 63.200 0.148 0.000 0.776 153 S HN -0.216 7.973 8.310 -0.031 0.102 0.514 154 E N -0.178 119.906 120.200 -0.193 0.000 2.415 154 E HA 0.123 4.350 4.350 -0.205 0.000 0.197 154 E C 0.799 177.330 176.600 -0.114 0.000 1.007 154 E CA 0.841 57.103 56.400 -0.230 0.000 0.890 154 E CB 0.624 30.088 29.700 -0.394 0.000 0.891 154 E HN -0.676 7.429 8.360 -0.210 0.129 0.496 155 E N 1.335 121.488 120.200 -0.078 0.000 2.070 155 E HA -0.430 3.891 4.350 -0.049 0.000 0.197 155 E C 1.931 178.515 176.600 -0.026 0.000 1.004 155 E CA 3.814 60.186 56.400 -0.046 0.000 0.805 155 E CB -0.216 29.465 29.700 -0.032 0.000 0.744 155 E HN 0.101 8.411 8.360 -0.083 0.000 0.451 156 M N -4.429 115.160 119.600 -0.018 0.000 2.279 156 M HA -0.120 4.359 4.480 -0.001 0.000 0.264 156 M C 1.063 177.365 176.300 0.003 0.000 1.062 156 M CA 3.016 58.314 55.300 -0.003 0.000 1.099 156 M CB -0.335 32.267 32.600 0.003 0.000 1.394 156 M HN 0.075 8.352 8.290 -0.021 0.000 0.426 157 A N -1.780 121.039 122.820 -0.001 0.000 1.997 157 A HA -0.024 4.314 4.320 0.030 0.000 0.212 157 A C 1.506 179.104 177.584 0.024 0.000 1.178 157 A CA 1.349 53.397 52.037 0.018 0.000 0.698 157 A CB 0.808 19.820 19.000 0.021 0.000 0.842 157 A HN -0.267 7.723 8.150 -0.021 0.147 0.458 158 L N 0.515 121.738 121.223 -0.001 0.000 1.961 158 L HA -0.359 3.998 4.340 0.029 0.000 0.210 158 L C 1.887 178.764 176.870 0.012 0.000 1.072 158 L CA 3.509 58.352 54.840 0.006 0.000 0.749 158 L CB 0.273 42.317 42.059 -0.024 0.000 0.889 158 L HN 0.007 8.117 8.230 -0.026 0.104 0.432 159 L N -4.381 116.843 121.223 0.003 0.000 2.201 159 L HA -0.295 4.047 4.340 0.004 0.000 0.212 159 L C 1.230 178.106 176.870 0.010 0.000 1.105 159 L CA 2.917 57.759 54.840 0.004 0.000 0.775 159 L CB -0.547 41.512 42.059 -0.001 0.000 0.913 159 L HN 0.166 8.392 8.230 -0.006 0.000 0.440 160 D N -0.311 120.097 120.400 0.014 0.000 2.228 160 D HA -0.267 4.382 4.640 0.014 0.000 0.203 160 D C 0.841 177.152 176.300 0.019 0.000 0.988 160 D CA 2.572 56.582 54.000 0.017 0.000 0.864 160 D CB -0.035 40.779 40.800 0.022 0.000 0.928 160 D HN 0.220 8.569 8.370 0.013 0.030 0.469 161 S N -4.138 111.576 115.700 0.023 0.000 3.031 161 S HA 0.206 4.687 4.470 0.017 0.000 0.253 161 S C -1.909 172.703 174.600 0.020 0.000 0.996 161 S CA -0.419 57.794 58.200 0.022 0.000 1.098 161 S CB 1.592 64.809 63.200 0.027 0.000 1.042 161 S HN -0.629 7.672 8.310 0.026 0.024 0.593 162 A N -0.496 122.334 122.820 0.017 0.000 2.704 162 A HA 0.291 4.619 4.320 0.013 0.000 0.260 162 A C -0.364 177.224 177.584 0.007 0.000 1.144 162 A CA 0.848 52.893 52.037 0.013 0.000 0.985 162 A CB 0.265 19.275 19.000 0.017 0.000 1.256 162 A HN -0.216 7.795 8.150 0.015 0.147 0.598 163 A N -1.244 121.580 122.820 0.006 0.000 2.255 163 A HA -0.147 4.174 4.320 0.001 0.000 0.206 163 A C 0.722 178.307 177.584 0.002 0.000 1.193 163 A CA 1.199 53.238 52.037 0.002 0.000 0.794 163 A CB -0.230 18.771 19.000 0.003 0.000 0.794 163 A HN -0.258 7.896 8.150 0.008 0.000 0.481 164 S N -5.664 110.037 115.700 0.002 0.000 2.025 164 S HA -0.501 3.970 4.470 0.001 0.000 0.231 164 S C 0.649 175.250 174.600 0.001 0.000 1.075 164 S CA 2.545 60.745 58.200 0.001 0.000 1.586 164 S CB -1.158 62.041 63.200 -0.001 0.000 2.055 164 S HN 0.239 8.426 8.310 0.004 0.125 0.569 165 E N 2.276 122.476 120.200 0.001 0.000 2.472 165 E HA -0.184 4.166 4.350 0.001 0.000 0.200 165 E C 0.518 177.120 176.600 0.003 0.000 1.046 165 E CA 2.489 58.890 56.400 0.001 0.000 0.871 165 E CB -0.120 29.581 29.700 0.001 0.000 0.806 165 E HN 0.023 8.274 8.360 0.001 0.110 0.533 166 V N -8.534 111.383 119.914 0.004 0.000 3.432 166 V HA 0.278 4.401 4.120 0.005 0.000 0.298 166 V C -0.085 176.012 176.094 0.006 0.000 1.464 166 V CA -2.371 59.933 62.300 0.006 0.000 1.046 166 V CB -0.448 31.380 31.823 0.008 0.000 0.887 166 V HN -0.626 7.477 8.190 0.004 0.089 0.441 167 A N 0.000 122.823 122.820 0.004 0.000 2.254 167 A HA 0.000 4.323 4.320 0.005 0.000 0.244 167 A CA 0.000 52.039 52.037 0.004 0.000 0.836 167 A CB 0.000 19.001 19.000 0.002 0.000 0.831 167 A HN 0.000 8.047 8.150 0.003 0.105 0.486