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 1avu_1_A DATA FIRST_RESID 1 DATA SEQUENCE DFVLDNEGNP LENGGTYYIL SDITAFGGIR AAPTGNERcP LTVVQSRNEL DATA SEQUENCE DKGIGTIISS PYRIRFIAEG HPLSLKFDSF AVIMLcVGIP TEWSVVEDLP DATA SEQUENCE EGPAVKIGEN KDAMDGWFRL ERVSXXEFNN YKLVFcPQQX XXDKcGDIGI DATA SEQUENCE SIDHDDGTRR LVVSKNKPLV VQFQKLD 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 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.324 176.300 0.040 0.000 2.045 1 D CA 0.000 53.959 54.000 -0.068 0.000 0.868 1 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 2 F N 1.364 121.314 119.950 -0.001 0.000 2.563 2 F HA 0.155 4.681 4.527 -0.001 0.000 0.363 2 F C 1.193 177.002 175.800 0.014 0.000 1.123 2 F CA -0.680 57.307 58.000 -0.021 0.000 1.307 2 F CB 0.854 39.836 39.000 -0.029 0.000 1.115 2 F HN -0.147 8.153 8.300 -0.000 0.000 0.592 3 V N 5.448 125.433 119.914 0.118 0.000 2.530 3 V HA 0.236 4.355 4.120 -0.002 0.000 0.282 3 V C 0.197 176.203 176.094 -0.146 0.000 1.048 3 V CA -0.589 61.609 62.300 -0.169 0.000 0.997 3 V CB 1.067 32.598 31.823 -0.486 0.000 0.987 3 V HN 0.434 8.624 8.190 -0.000 0.000 0.477 4 L N 4.421 125.613 121.223 -0.052 0.000 2.341 4 L HA 0.506 4.845 4.340 -0.002 0.000 0.278 4 L C -0.308 176.609 176.870 0.078 0.000 1.005 4 L CA -0.945 53.931 54.840 0.061 0.000 0.818 4 L CB 1.983 44.151 42.059 0.181 0.000 1.259 4 L HN 0.747 8.977 8.230 -0.000 0.000 0.418 5 D N 0.995 121.433 120.400 0.062 0.000 2.362 5 D HA -0.041 4.598 4.640 -0.002 0.000 0.242 5 D C 0.695 177.095 176.300 0.168 0.000 1.132 5 D CA -0.575 53.511 54.000 0.144 0.000 0.907 5 D CB 0.484 41.405 40.800 0.202 0.000 1.195 5 D HN 0.533 8.903 8.370 -0.000 0.000 0.429 6 N N 0.429 119.238 118.700 0.181 0.000 2.734 6 N HA -0.187 4.552 4.740 -0.002 0.000 0.201 6 N C -0.168 175.420 175.510 0.130 0.000 1.458 6 N CA 0.422 53.561 53.050 0.147 0.000 0.931 6 N CB -0.488 38.077 38.487 0.129 0.000 1.119 6 N HN 0.682 9.062 8.380 -0.000 0.000 0.454 7 E N -1.268 119.011 120.200 0.131 0.000 2.558 7 E HA 0.211 4.560 4.350 -0.002 0.000 0.205 7 E C 0.513 177.173 176.600 0.100 0.000 1.006 7 E CA -0.082 56.382 56.400 0.108 0.000 0.961 7 E CB 0.094 29.857 29.700 0.105 0.000 1.044 7 E HN 0.414 8.774 8.360 -0.000 0.000 0.465 8 G N 2.190 111.057 108.800 0.111 0.000 2.225 8 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.267 8 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.267 8 G C -0.193 174.759 174.900 0.087 0.000 1.024 8 G CA 0.069 45.231 45.100 0.103 0.000 0.784 8 G HN 0.171 8.461 8.290 -0.000 0.000 0.507 9 N N 0.906 119.660 118.700 0.090 0.000 2.399 9 N HA 0.516 5.255 4.740 -0.002 0.000 0.295 9 N C -2.313 173.234 175.510 0.061 0.000 1.048 9 N CA -1.652 51.444 53.050 0.076 0.000 0.886 9 N CB 2.313 40.859 38.487 0.099 0.000 1.185 9 N HN 0.110 8.490 8.380 -0.000 0.000 0.487 10 P HA 0.060 4.480 4.420 -0.000 0.000 0.271 10 P C -0.269 177.028 177.300 -0.004 0.000 1.216 10 P CA -0.479 62.605 63.100 -0.027 0.000 0.776 10 P CB 0.779 32.371 31.700 -0.180 0.000 0.881 11 L N 2.777 123.876 121.223 -0.207 0.000 2.584 11 L HA 0.003 4.342 4.340 -0.002 0.000 0.272 11 L C 1.174 177.937 176.870 -0.178 0.000 1.195 11 L CA 0.851 55.465 54.840 -0.377 0.000 0.920 11 L CB -1.292 40.328 42.059 -0.731 0.000 1.173 11 L HN 0.418 8.648 8.230 -0.000 0.000 0.489 12 E N 2.290 122.475 120.200 -0.026 0.000 2.376 12 E HA -0.021 4.328 4.350 -0.002 0.000 0.266 12 E C 0.163 176.661 176.600 -0.170 0.000 1.009 12 E CA -0.055 56.232 56.400 -0.188 0.000 0.902 12 E CB 0.253 29.896 29.700 -0.094 0.000 0.972 12 E HN 0.396 8.756 8.360 -0.000 0.000 0.439 13 N N 2.687 121.222 118.700 -0.275 0.000 2.416 13 N HA 0.105 4.845 4.740 -0.002 0.000 0.271 13 N C 0.201 175.632 175.510 -0.133 0.000 1.245 13 N CA 1.248 54.188 53.050 -0.184 0.000 0.940 13 N CB 0.216 38.598 38.487 -0.174 0.000 1.175 13 N HN 0.631 9.011 8.380 -0.000 0.000 0.483 14 G N 1.591 110.335 108.800 -0.094 0.000 2.135 14 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.183 14 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.183 14 G C 0.245 175.096 174.900 -0.082 0.000 1.004 14 G CA -0.233 44.819 45.100 -0.081 0.000 0.677 14 G HN 0.889 9.179 8.290 -0.000 0.000 0.512 15 G N -0.922 107.848 108.800 -0.050 0.000 2.489 15 G HA2 0.743 4.702 3.960 -0.002 0.000 0.327 15 G HA3 0.743 4.702 3.960 -0.002 0.000 0.327 15 G C -0.285 174.475 174.900 -0.234 0.000 1.189 15 G CA 0.175 45.193 45.100 -0.136 0.000 0.962 15 G HN 0.667 8.957 8.290 -0.000 0.000 0.486 16 T N 0.439 114.700 114.554 -0.489 0.000 2.771 16 T HA 0.551 4.900 4.350 -0.002 0.000 0.281 16 T C -1.321 172.887 174.700 -0.820 0.000 0.982 16 T CA -0.019 61.806 62.100 -0.458 0.000 0.978 16 T CB 0.793 69.477 68.868 -0.308 0.000 0.930 16 T HN 0.353 8.593 8.240 -0.000 0.000 0.447 17 Y N 0.598 120.786 120.300 -0.187 0.000 2.512 17 Y HA 0.495 5.044 4.550 -0.001 0.000 0.348 17 Y C -0.556 175.289 175.900 -0.092 0.000 0.990 17 Y CA -1.563 56.466 58.100 -0.119 0.000 1.033 17 Y CB 1.341 39.764 38.460 -0.062 0.000 1.259 17 Y HN 0.564 8.844 8.280 -0.000 0.000 0.461 18 Y N 2.433 122.880 120.300 0.245 0.000 2.309 18 Y HA 0.376 4.926 4.550 -0.001 0.000 0.327 18 Y C 0.251 176.343 175.900 0.320 0.000 1.172 18 Y CA -0.597 57.644 58.100 0.235 0.000 1.280 18 Y CB 0.505 39.056 38.460 0.152 0.000 1.234 18 Y HN 0.368 8.648 8.280 -0.000 0.000 0.512 19 I N 5.392 126.231 120.570 0.448 0.000 2.316 19 I HA 0.163 4.332 4.170 -0.002 0.000 0.286 19 I C -0.487 175.734 176.117 0.173 0.000 1.107 19 I CA -0.087 61.408 61.300 0.325 0.000 1.219 19 I CB -0.240 37.973 38.000 0.355 0.000 1.455 19 I HN 0.399 8.609 8.210 -0.000 0.000 0.498 20 L N 3.062 124.356 121.223 0.118 0.000 2.472 20 L HA 0.275 4.614 4.340 -0.002 0.000 0.260 20 L C 0.887 177.766 176.870 0.015 0.000 1.209 20 L CA 0.114 54.997 54.840 0.071 0.000 0.817 20 L CB 0.927 43.026 42.059 0.068 0.000 1.106 20 L HN 0.482 8.712 8.230 -0.000 0.000 0.479 21 S N -0.779 114.945 115.700 0.041 0.000 2.738 21 S HA 0.136 4.605 4.470 -0.002 0.000 0.284 21 S C 0.548 175.169 174.600 0.035 0.000 1.146 21 S CA -0.333 57.891 58.200 0.040 0.000 0.997 21 S CB 1.158 64.415 63.200 0.097 0.000 1.081 21 S HN 0.795 9.105 8.310 -0.000 0.000 0.553 22 D N 0.611 121.035 120.400 0.040 0.000 2.369 22 D HA -0.015 4.624 4.640 -0.002 0.000 0.231 22 D C 0.582 176.922 176.300 0.066 0.000 0.967 22 D CA 0.390 54.414 54.000 0.040 0.000 0.905 22 D CB -0.824 39.989 40.800 0.021 0.000 1.044 22 D HN 0.558 8.928 8.370 -0.000 0.000 0.487 23 I N 3.077 123.715 120.570 0.113 0.000 2.948 23 I HA -0.060 4.109 4.170 -0.002 0.000 0.284 23 I C 1.488 177.659 176.117 0.090 0.000 1.181 23 I CA 0.316 61.709 61.300 0.156 0.000 1.372 23 I CB -0.236 38.003 38.000 0.399 0.000 1.443 23 I HN -0.029 8.181 8.210 -0.000 0.000 0.554 24 T N 1.993 116.546 114.554 -0.000 0.000 3.051 24 T HA -0.083 4.266 4.350 -0.002 0.000 0.269 24 T C 1.756 176.350 174.700 -0.177 0.000 1.127 24 T CA 0.639 62.707 62.100 -0.054 0.000 1.107 24 T CB -0.093 68.748 68.868 -0.045 0.000 0.898 24 T HN 0.738 8.978 8.240 -0.000 0.000 0.517 25 A N 0.395 123.009 122.820 -0.345 0.000 2.178 25 A HA 0.343 4.662 4.320 -0.002 0.000 0.218 25 A C 0.318 177.263 177.584 -1.063 0.000 1.157 25 A CA 0.396 51.971 52.037 -0.771 0.000 0.689 25 A CB -0.563 17.776 19.000 -1.101 0.000 0.787 25 A HN 0.504 8.654 8.150 -0.000 0.000 0.465 26 F N -2.810 117.135 119.950 -0.009 0.000 2.603 26 F HA 0.638 5.164 4.527 -0.002 0.000 0.317 26 F C 0.767 176.559 175.800 -0.013 0.000 1.066 26 F CA -0.812 57.182 58.000 -0.010 0.000 0.941 26 F CB 1.217 40.213 39.000 -0.007 0.000 1.291 26 F HN 0.034 8.334 8.300 -0.000 0.000 0.472 27 G N -0.257 108.673 108.800 0.216 0.000 2.971 27 G HA2 0.577 4.536 3.960 -0.002 0.000 0.235 27 G HA3 0.577 4.536 3.960 -0.002 0.000 0.235 27 G C -0.107 174.846 174.900 0.087 0.000 1.351 27 G CA -0.471 44.686 45.100 0.096 0.000 1.039 27 G HN 0.884 9.174 8.290 -0.000 0.000 0.563 28 G N -1.377 107.455 108.800 0.053 0.000 2.621 28 G HA2 0.434 4.393 3.960 -0.002 0.000 0.271 28 G HA3 0.434 4.393 3.960 -0.002 0.000 0.271 28 G C -0.212 174.737 174.900 0.081 0.000 1.236 28 G CA -0.534 44.615 45.100 0.082 0.000 0.958 28 G HN 0.360 8.650 8.290 -0.000 0.000 0.512 29 I N 0.667 121.320 120.570 0.139 0.000 2.395 29 I HA 0.406 4.575 4.170 -0.002 0.000 0.289 29 I C 0.788 176.957 176.117 0.087 0.000 1.023 29 I CA -0.042 61.337 61.300 0.131 0.000 1.350 29 I CB 0.839 38.991 38.000 0.253 0.000 1.409 29 I HN 0.749 8.959 8.210 -0.000 0.000 0.507 30 R N 4.463 124.925 120.500 -0.062 0.000 2.929 30 R HA 0.922 5.261 4.340 -0.002 0.000 0.259 30 R C -1.410 174.653 176.300 -0.394 0.000 1.141 30 R CA -1.070 54.815 56.100 -0.357 0.000 0.991 30 R CB 1.430 31.534 30.300 -0.327 0.000 1.287 30 R HN 0.445 8.715 8.270 -0.000 0.000 0.450 31 A N 0.265 122.720 122.820 -0.609 0.000 2.330 31 A HA 0.850 5.169 4.320 -0.002 0.000 0.327 31 A C -0.950 176.530 177.584 -0.172 0.000 1.155 31 A CA -0.269 51.568 52.037 -0.333 0.000 0.803 31 A CB 1.505 20.306 19.000 -0.332 0.000 1.208 31 A HN 0.911 9.061 8.150 -0.000 0.000 0.477 32 A N 2.901 125.668 122.820 -0.088 0.000 2.515 32 A HA 0.870 5.189 4.320 -0.002 0.000 0.298 32 A C -3.206 174.364 177.584 -0.023 0.000 1.059 32 A CA -1.687 50.321 52.037 -0.048 0.000 0.698 32 A CB 1.302 20.269 19.000 -0.055 0.000 1.289 32 A HN 0.515 8.665 8.150 -0.000 0.000 0.404 33 P HA 0.439 4.859 4.420 -0.000 0.000 0.271 33 P C -0.474 176.818 177.300 -0.013 0.000 1.218 33 P CA 0.298 63.395 63.100 -0.005 0.000 0.780 33 P CB 1.002 32.702 31.700 0.000 0.000 0.901 34 T N 1.764 116.310 114.554 -0.013 0.000 3.293 34 T HA 0.517 4.866 4.350 -0.002 0.000 0.320 34 T C 0.245 174.937 174.700 -0.014 0.000 0.995 34 T CA 0.445 62.535 62.100 -0.017 0.000 1.041 34 T CB 0.610 69.463 68.868 -0.026 0.000 1.058 34 T HN 0.730 8.970 8.240 -0.000 0.000 0.453 35 G N 4.385 113.178 108.800 -0.012 0.000 2.611 35 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.301 35 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.301 35 G C 0.568 175.464 174.900 -0.007 0.000 1.233 35 G CA 0.396 45.491 45.100 -0.009 0.000 0.993 35 G HN 0.703 8.993 8.290 -0.000 0.000 0.553 36 N N 3.058 121.754 118.700 -0.006 0.000 2.322 36 N HA 0.112 4.851 4.740 -0.002 0.000 0.216 36 N C 0.372 175.880 175.510 -0.003 0.000 1.144 36 N CA 0.969 54.016 53.050 -0.005 0.000 0.830 36 N CB 0.130 38.614 38.487 -0.004 0.000 1.034 36 N HN 0.816 9.196 8.380 -0.000 0.000 0.484 37 E N -0.787 119.411 120.200 -0.003 0.000 2.266 37 E HA 0.472 4.821 4.350 -0.002 0.000 0.277 37 E C 0.904 177.505 176.600 0.001 0.000 1.018 37 E CA -0.584 55.816 56.400 -0.000 0.000 0.840 37 E CB 0.876 30.577 29.700 0.001 0.000 1.082 37 E HN 0.036 8.396 8.360 -0.000 0.000 0.395 38 R N 1.841 122.342 120.500 0.003 0.000 2.175 38 R HA 0.156 4.495 4.340 -0.002 0.000 0.202 38 R C 0.869 177.173 176.300 0.006 0.000 1.018 38 R CA 0.615 56.717 56.100 0.002 0.000 1.029 38 R CB -0.757 29.543 30.300 -0.000 0.000 0.959 38 R HN 0.684 8.954 8.270 -0.000 0.000 0.480 39 c N 1.628 120.233 118.600 0.010 0.000 2.459 39 c HA 0.472 5.041 4.570 -0.002 0.000 0.374 39 c C -2.108 172.002 174.090 0.034 0.000 1.241 39 c CA -1.376 54.964 56.329 0.018 0.000 2.352 39 c CB 1.937 44.457 42.510 0.016 0.000 2.490 39 c HN 0.449 8.679 8.230 -0.000 0.000 0.583 40 P HA 0.161 4.581 4.420 -0.000 0.000 0.260 40 P C -0.029 177.328 177.300 0.094 0.000 1.651 40 P CA 0.571 63.715 63.100 0.073 0.000 1.139 40 P CB 0.036 31.808 31.700 0.119 0.000 1.756 41 L N 0.900 122.154 121.223 0.053 0.000 2.638 41 L HA 0.152 4.491 4.340 -0.002 0.000 0.232 41 L C 0.849 177.728 176.870 0.014 0.000 1.099 41 L CA 0.407 55.280 54.840 0.056 0.000 0.883 41 L CB 0.018 42.099 42.059 0.036 0.000 1.136 41 L HN 0.130 8.360 8.230 -0.000 0.000 0.492 42 T N 1.060 115.604 114.554 -0.017 0.000 2.856 42 T HA 0.293 4.642 4.350 -0.002 0.000 0.292 42 T C 0.112 174.754 174.700 -0.098 0.000 0.980 42 T CA -0.211 61.852 62.100 -0.061 0.000 1.091 42 T CB 2.340 71.172 68.868 -0.058 0.000 0.936 42 T HN -0.250 7.990 8.240 -0.000 0.000 0.503 43 V N 5.200 125.007 119.914 -0.178 0.000 2.389 43 V HA 0.332 4.451 4.120 -0.002 0.000 0.264 43 V C 0.453 176.422 176.094 -0.209 0.000 1.049 43 V CA -0.435 61.704 62.300 -0.268 0.000 0.932 43 V CB 0.221 31.636 31.823 -0.679 0.000 1.011 43 V HN 0.762 8.952 8.190 -0.000 0.000 0.475 44 V N 2.894 122.718 119.914 -0.150 0.000 2.815 44 V HA 0.653 4.772 4.120 -0.002 0.000 0.314 44 V C -0.336 175.705 176.094 -0.088 0.000 1.064 44 V CA -0.990 61.242 62.300 -0.115 0.000 0.952 44 V CB 1.810 33.577 31.823 -0.093 0.000 1.020 44 V HN 0.853 9.043 8.190 -0.000 0.000 0.439 45 Q N 2.359 122.112 119.800 -0.079 0.000 2.279 45 Q HA 0.423 4.762 4.340 -0.002 0.000 0.256 45 Q C 0.101 176.087 176.000 -0.023 0.000 0.937 45 Q CA -0.127 55.647 55.803 -0.047 0.000 0.933 45 Q CB 1.340 30.027 28.738 -0.084 0.000 1.189 45 Q HN 0.977 9.247 8.270 -0.000 0.000 0.417 46 S N 2.344 118.053 115.700 0.016 0.000 2.558 46 S HA 0.019 4.488 4.470 -0.002 0.000 0.288 46 S C 0.708 175.396 174.600 0.147 0.000 1.318 46 S CA -0.158 58.069 58.200 0.046 0.000 1.056 46 S CB 0.462 63.681 63.200 0.032 0.000 0.853 46 S HN 0.742 9.052 8.310 -0.000 0.000 0.505 47 R N 2.403 122.995 120.500 0.152 0.000 2.173 47 R HA 0.128 4.467 4.340 -0.002 0.000 0.208 47 R C 0.432 176.812 176.300 0.133 0.000 1.035 47 R CA 0.270 56.533 56.100 0.271 0.000 1.004 47 R CB -0.212 30.201 30.300 0.188 0.000 0.917 47 R HN 0.471 8.742 8.270 -0.000 0.000 0.462 48 N N 2.275 121.013 118.700 0.063 0.000 2.402 48 N HA -0.058 4.681 4.740 -0.002 0.000 0.259 48 N C 0.713 176.222 175.510 -0.001 0.000 1.167 48 N CA -0.079 52.976 53.050 0.010 0.000 0.949 48 N CB 0.610 39.096 38.487 -0.001 0.000 1.212 48 N HN 0.158 8.538 8.380 -0.000 0.000 0.493 49 E N 2.997 123.175 120.200 -0.036 0.000 2.401 49 E HA -0.180 4.169 4.350 -0.002 0.000 0.199 49 E C 0.699 177.277 176.600 -0.036 0.000 1.023 49 E CA 0.770 57.145 56.400 -0.043 0.000 0.859 49 E CB -0.108 29.534 29.700 -0.097 0.000 0.780 49 E HN 0.489 8.849 8.360 -0.000 0.000 0.523 50 L N 1.259 122.460 121.223 -0.037 0.000 2.592 50 L HA 0.157 4.496 4.340 -0.002 0.000 0.227 50 L C 0.193 177.031 176.870 -0.054 0.000 1.127 50 L CA 0.362 55.176 54.840 -0.043 0.000 0.884 50 L CB -0.184 41.852 42.059 -0.038 0.000 1.065 50 L HN -0.075 8.155 8.230 -0.000 0.000 0.457 51 D N -0.383 119.990 120.400 -0.045 0.000 2.347 51 D HA 0.091 4.730 4.640 -0.002 0.000 0.235 51 D C 0.946 177.197 176.300 -0.082 0.000 1.149 51 D CA 0.092 54.058 54.000 -0.056 0.000 0.850 51 D CB 0.903 41.686 40.800 -0.029 0.000 1.061 51 D HN -0.021 8.349 8.370 -0.000 0.000 0.487 52 K N 2.286 122.583 120.400 -0.172 0.000 2.486 52 K HA 0.186 4.505 4.320 -0.002 0.000 0.194 52 K C 1.156 177.686 176.600 -0.117 0.000 1.033 52 K CA 0.391 56.499 56.287 -0.299 0.000 1.004 52 K CB -0.018 31.996 32.500 -0.809 0.000 0.798 52 K HN 0.723 8.973 8.250 -0.000 0.000 0.495 53 G N 1.717 110.500 108.800 -0.029 0.000 2.593 53 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.237 53 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.237 53 G C -0.363 174.613 174.900 0.128 0.000 1.312 53 G CA -0.632 44.497 45.100 0.048 0.000 0.896 53 G HN 0.157 8.447 8.290 -0.000 0.000 0.574 54 I N 1.938 122.541 120.570 0.055 0.000 2.353 54 I HA 0.520 4.689 4.170 -0.002 0.000 0.293 54 I C 1.341 177.596 176.117 0.231 0.000 0.992 54 I CA -0.151 61.162 61.300 0.022 0.000 1.268 54 I CB 1.419 39.108 38.000 -0.517 0.000 1.387 54 I HN 0.831 9.041 8.210 -0.000 0.000 0.478 55 G N 3.993 112.853 108.800 0.100 0.000 2.378 55 G HA2 0.337 4.296 3.960 -0.002 0.000 0.255 55 G HA3 0.337 4.296 3.960 -0.002 0.000 0.255 55 G C -0.245 174.716 174.900 0.101 0.000 1.270 55 G CA -0.060 44.971 45.100 -0.115 0.000 0.876 55 G HN 0.563 8.853 8.290 -0.000 0.000 0.521 56 T N 2.705 117.322 114.554 0.105 0.000 2.779 56 T HA 0.364 4.713 4.350 -0.002 0.000 0.280 56 T C 0.339 175.015 174.700 -0.040 0.000 0.987 56 T CA -0.131 62.024 62.100 0.091 0.000 0.966 56 T CB 1.213 70.130 68.868 0.083 0.000 0.933 56 T HN 0.323 8.563 8.240 -0.000 0.000 0.442 57 I N 3.861 124.389 120.570 -0.070 0.000 2.396 57 I HA 0.280 4.449 4.170 -0.002 0.000 0.289 57 I C 0.077 176.104 176.117 -0.150 0.000 1.056 57 I CA 0.042 61.286 61.300 -0.094 0.000 1.365 57 I CB 0.337 38.296 38.000 -0.068 0.000 1.407 57 I HN 0.458 8.668 8.210 -0.000 0.000 0.509 58 I N 5.687 126.185 120.570 -0.119 0.000 2.339 58 I HA 0.375 4.544 4.170 -0.002 0.000 0.290 58 I C -0.106 175.924 176.117 -0.145 0.000 0.994 58 I CA -0.056 61.127 61.300 -0.195 0.000 1.191 58 I CB 1.330 39.157 38.000 -0.288 0.000 1.343 58 I HN 0.493 8.703 8.210 -0.000 0.000 0.458 59 S N 3.547 119.168 115.700 -0.132 0.000 2.547 59 S HA 0.462 4.931 4.470 -0.002 0.000 0.281 59 S C -0.779 173.792 174.600 -0.048 0.000 1.118 59 S CA -0.466 57.688 58.200 -0.077 0.000 0.947 59 S CB 2.223 65.397 63.200 -0.043 0.000 1.053 59 S HN 0.607 8.917 8.310 -0.000 0.000 0.482 60 S N 2.283 117.946 115.700 -0.063 0.000 2.537 60 S HA 0.598 5.067 4.470 -0.002 0.000 0.301 60 S C -1.739 172.800 174.600 -0.101 0.000 1.092 60 S CA -1.972 56.156 58.200 -0.121 0.000 1.048 60 S CB 1.061 64.168 63.200 -0.155 0.000 1.053 60 S HN 0.527 8.837 8.310 -0.000 0.000 0.501 61 P HA -0.008 4.412 4.420 -0.000 0.000 0.222 61 P C -0.072 177.251 177.300 0.039 0.000 1.153 61 P CA 0.710 63.770 63.100 -0.068 0.000 0.798 61 P CB -0.123 31.494 31.700 -0.140 0.000 0.796 62 Y N 0.486 120.698 120.300 -0.146 0.000 2.511 62 Y HA 0.102 4.651 4.550 -0.002 0.000 0.347 62 Y C 1.929 177.783 175.900 -0.077 0.000 1.257 62 Y CA -0.764 57.256 58.100 -0.133 0.000 1.469 62 Y CB -0.410 37.930 38.460 -0.200 0.000 1.353 62 Y HN -0.200 8.080 8.280 -0.000 0.000 0.617 63 R N 1.343 121.902 120.500 0.099 0.000 2.404 63 R HA 0.205 4.544 4.340 -0.002 0.000 0.236 63 R C -0.327 176.004 176.300 0.052 0.000 1.044 63 R CA -0.184 55.942 56.100 0.043 0.000 1.133 63 R CB -1.181 29.126 30.300 0.012 0.000 1.142 63 R HN 0.622 8.892 8.270 -0.000 0.000 0.512 64 I N -2.316 118.320 120.570 0.109 0.000 2.813 64 I HA -0.012 4.157 4.170 -0.002 0.000 0.287 64 I C 1.368 177.486 176.117 0.002 0.000 1.196 64 I CA 0.045 61.426 61.300 0.134 0.000 1.421 64 I CB 0.839 39.016 38.000 0.294 0.000 1.365 64 I HN -0.004 8.206 8.210 -0.000 0.000 0.591 65 R N 3.123 123.577 120.500 -0.076 0.000 2.223 65 R HA 0.281 4.620 4.340 -0.002 0.000 0.198 65 R C -0.460 175.338 176.300 -0.836 0.000 0.984 65 R CA 0.352 56.194 56.100 -0.430 0.000 1.018 65 R CB 0.218 30.228 30.300 -0.485 0.000 0.945 65 R HN 0.633 8.903 8.270 -0.000 0.000 0.479 66 F N 1.157 120.993 119.950 -0.191 0.000 2.518 66 F HA 0.391 4.918 4.527 -0.000 0.000 0.323 66 F C -0.211 175.352 175.800 -0.394 0.000 1.129 66 F CA -1.380 56.325 58.000 -0.493 0.000 0.920 66 F CB 1.544 39.859 39.000 -1.142 0.000 1.160 66 F HN -0.219 8.081 8.300 -0.000 0.000 0.440 67 I N 3.498 123.927 120.570 -0.237 0.000 2.578 67 I HA 0.232 4.401 4.170 -0.002 0.000 0.286 67 I C 0.584 176.601 176.117 -0.167 0.000 1.126 67 I CA 0.023 61.202 61.300 -0.202 0.000 1.380 67 I CB -0.576 37.259 38.000 -0.274 0.000 1.408 67 I HN 0.591 8.801 8.210 -0.000 0.000 0.532 68 A N 6.233 128.880 122.820 -0.288 0.000 2.282 68 A HA 0.460 4.779 4.320 -0.002 0.000 0.319 68 A C 0.382 177.782 177.584 -0.308 0.000 1.121 68 A CA -0.648 51.328 52.037 -0.102 0.000 0.836 68 A CB 0.555 19.505 19.000 -0.084 0.000 1.146 68 A HN 0.718 8.868 8.150 -0.000 0.000 0.494 69 E N -0.402 119.765 120.200 -0.055 0.000 2.458 69 E HA 0.288 4.637 4.350 -0.002 0.000 0.264 69 E C 1.350 177.964 176.600 0.023 0.000 1.097 69 E CA 1.351 57.761 56.400 0.017 0.000 0.973 69 E CB 0.134 29.894 29.700 0.100 0.000 0.963 69 E HN 1.344 9.704 8.360 -0.000 0.000 0.451 70 G N 1.151 109.995 108.800 0.074 0.000 2.228 70 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.270 70 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.270 70 G C -0.063 174.933 174.900 0.160 0.000 0.976 70 G CA 0.660 45.823 45.100 0.106 0.000 0.636 70 G HN 0.734 9.024 8.290 -0.000 0.000 0.542 71 H N 2.241 121.302 119.070 -0.016 0.000 2.871 71 H HA 0.267 4.821 4.556 -0.002 0.000 0.355 71 H C -1.831 173.352 175.328 -0.241 0.000 1.092 71 H CA -0.751 55.209 56.048 -0.145 0.000 1.420 71 H CB 0.898 30.584 29.762 -0.127 0.000 1.400 71 H HN 0.247 8.527 8.280 -0.000 0.000 0.604 72 P HA 0.122 4.542 4.420 -0.000 0.000 0.275 72 P C -0.800 176.408 177.300 -0.153 0.000 1.228 72 P CA 0.026 62.920 63.100 -0.343 0.000 0.786 72 P CB 1.103 32.210 31.700 -0.989 0.000 0.927 73 L N 1.720 123.066 121.223 0.204 0.000 2.388 73 L HA 0.477 4.816 4.340 -0.002 0.000 0.264 73 L C 0.168 177.276 176.870 0.397 0.000 0.998 73 L CA -0.669 54.294 54.840 0.205 0.000 0.817 73 L CB 2.345 44.449 42.059 0.075 0.000 1.338 73 L HN 0.393 8.623 8.230 -0.000 0.000 0.414 74 S N 2.424 118.254 115.700 0.217 0.000 2.473 74 S HA 0.813 5.282 4.470 -0.002 0.000 0.307 74 S C -0.864 173.630 174.600 -0.178 0.000 1.094 74 S CA -0.812 57.433 58.200 0.075 0.000 1.070 74 S CB 1.378 64.618 63.200 0.067 0.000 1.019 74 S HN 0.429 8.739 8.310 -0.000 0.000 0.480 75 L N 3.227 124.182 121.223 -0.447 0.000 2.322 75 L HA 0.667 5.006 4.340 -0.002 0.000 0.281 75 L C -0.084 176.379 176.870 -0.678 0.000 1.014 75 L CA -0.624 53.748 54.840 -0.781 0.000 0.815 75 L CB 1.509 42.602 42.059 -1.609 0.000 1.247 75 L HN 0.845 9.075 8.230 -0.000 0.000 0.421 76 K N 1.829 121.987 120.400 -0.403 0.000 2.464 76 K HA 0.560 4.879 4.320 -0.002 0.000 0.253 76 K C -1.136 175.433 176.600 -0.052 0.000 0.933 76 K CA -0.809 55.366 56.287 -0.187 0.000 0.801 76 K CB 1.662 34.144 32.500 -0.031 0.000 1.271 76 K HN 0.054 8.304 8.250 -0.000 0.000 0.430 77 F N 1.819 121.921 119.950 0.254 0.000 2.563 77 F HA 0.039 4.564 4.527 -0.003 0.000 0.363 77 F C 1.319 177.233 175.800 0.190 0.000 1.123 77 F CA 0.247 58.387 58.000 0.232 0.000 1.307 77 F CB 0.239 39.409 39.000 0.283 0.000 1.115 77 F HN 0.675 8.975 8.300 -0.000 0.000 0.592 78 D N 0.708 121.328 120.400 0.367 0.000 2.372 78 D HA 0.041 4.680 4.640 -0.002 0.000 0.243 78 D C -0.338 176.166 176.300 0.339 0.000 1.297 78 D CA -0.127 54.018 54.000 0.241 0.000 0.958 78 D CB 0.713 41.590 40.800 0.128 0.000 1.114 78 D HN 0.448 8.818 8.370 -0.000 0.000 0.496 79 S N 0.349 116.169 115.700 0.201 0.000 2.563 79 S HA 0.275 4.744 4.470 -0.002 0.000 0.294 79 S C 0.008 174.774 174.600 0.276 0.000 1.279 79 S CA -0.085 58.206 58.200 0.152 0.000 1.069 79 S CB -0.341 62.894 63.200 0.057 0.000 0.828 79 S HN 0.377 8.687 8.310 -0.000 0.000 0.497 80 F N -0.930 119.022 119.950 0.004 0.000 2.790 80 F HA 0.891 5.418 4.527 -0.001 0.000 0.337 80 F C -0.370 175.416 175.800 -0.024 0.000 1.163 80 F CA -2.039 55.946 58.000 -0.026 0.000 0.997 80 F CB 0.563 39.513 39.000 -0.083 0.000 1.437 80 F HN 0.528 8.828 8.300 -0.000 0.000 0.512 81 A N 1.194 124.110 122.820 0.159 0.000 2.320 81 A HA 0.713 5.032 4.320 -0.002 0.000 0.287 81 A C -0.566 177.017 177.584 -0.001 0.000 1.181 81 A CA -0.199 51.853 52.037 0.024 0.000 0.831 81 A CB -0.051 18.982 19.000 0.054 0.000 1.102 81 A HN 1.398 9.548 8.150 -0.000 0.000 0.513 82 V N 1.766 121.618 119.914 -0.103 0.000 3.074 82 V HA 0.706 4.825 4.120 -0.002 0.000 0.314 82 V C 0.280 176.343 176.094 -0.052 0.000 1.117 82 V CA -1.072 61.177 62.300 -0.084 0.000 1.014 82 V CB 1.285 33.002 31.823 -0.176 0.000 1.057 82 V HN 0.996 9.186 8.190 -0.000 0.000 0.438 83 I N 0.022 120.574 120.570 -0.030 0.000 2.836 83 I HA 0.225 4.394 4.170 -0.002 0.000 0.285 83 I C 1.472 177.568 176.117 -0.034 0.000 1.174 83 I CA -0.294 60.992 61.300 -0.025 0.000 1.405 83 I CB 0.531 38.523 38.000 -0.014 0.000 1.385 83 I HN 0.696 8.906 8.210 -0.000 0.000 0.594 84 M N 3.748 123.331 119.600 -0.028 0.000 2.202 84 M HA -0.140 4.339 4.480 -0.002 0.000 0.262 84 M C 1.685 177.968 176.300 -0.028 0.000 1.063 84 M CA 1.633 56.915 55.300 -0.030 0.000 1.097 84 M CB -0.594 31.993 32.600 -0.022 0.000 1.382 84 M HN 0.688 8.978 8.290 -0.000 0.000 0.413 85 L N -0.947 120.262 121.223 -0.023 0.000 2.051 85 L HA -0.347 3.992 4.340 -0.002 0.000 0.214 85 L C 1.613 178.468 176.870 -0.025 0.000 1.076 85 L CA 1.947 56.775 54.840 -0.020 0.000 0.758 85 L CB -0.547 41.504 42.059 -0.015 0.000 0.890 85 L HN 0.385 8.615 8.230 -0.000 0.000 0.433 86 c N -1.573 117.006 118.600 -0.035 0.000 2.799 86 c HA 0.185 4.754 4.570 -0.002 0.000 0.267 86 c C 1.266 175.316 174.090 -0.067 0.000 1.257 86 c CA -1.078 55.226 56.329 -0.043 0.000 1.702 86 c CB -0.363 42.122 42.510 -0.041 0.000 1.934 86 c HN 0.153 8.383 8.230 -0.000 0.000 0.594 87 V N 2.144 122.015 119.914 -0.071 0.000 2.780 87 V HA 0.208 4.327 4.120 -0.002 0.000 0.301 87 V C 1.560 177.616 176.094 -0.063 0.000 1.168 87 V CA 2.427 64.680 62.300 -0.079 0.000 1.305 87 V CB -0.494 31.293 31.823 -0.060 0.000 0.858 87 V HN 0.837 9.027 8.190 -0.000 0.000 0.502 88 G N 3.745 112.502 108.800 -0.073 0.000 2.176 88 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.253 88 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.253 88 G C 0.210 175.091 174.900 -0.031 0.000 0.979 88 G CA 0.145 45.217 45.100 -0.046 0.000 0.641 88 G HN 1.293 9.583 8.290 -0.000 0.000 0.530 89 I N -0.361 120.187 120.570 -0.037 0.000 2.948 89 I HA 0.509 4.678 4.170 -0.002 0.000 0.290 89 I C -1.752 174.378 176.117 0.021 0.000 1.226 89 I CA -1.717 59.580 61.300 -0.005 0.000 1.413 89 I CB -0.006 37.996 38.000 0.003 0.000 1.352 89 I HN -0.073 8.137 8.210 -0.000 0.000 0.597 90 P HA 0.155 4.575 4.420 -0.000 0.000 0.276 90 P C 0.245 177.630 177.300 0.141 0.000 1.235 90 P CA -0.289 62.857 63.100 0.076 0.000 0.772 90 P CB 0.888 32.624 31.700 0.059 0.000 0.871 91 T N -1.731 112.937 114.554 0.190 0.000 3.105 91 T HA 0.126 4.475 4.350 -0.002 0.000 0.253 91 T C 0.456 175.318 174.700 0.270 0.000 1.047 91 T CA -0.279 62.024 62.100 0.338 0.000 0.944 91 T CB -0.286 68.862 68.868 0.466 0.000 1.016 91 T HN 0.373 8.613 8.240 -0.000 0.000 0.544 92 E N 1.111 121.413 120.200 0.170 0.000 2.338 92 E HA 0.245 4.594 4.350 -0.002 0.000 0.272 92 E C -0.853 175.881 176.600 0.222 0.000 1.029 92 E CA -0.856 55.620 56.400 0.127 0.000 0.872 92 E CB 0.402 30.137 29.700 0.058 0.000 1.015 92 E HN 0.321 8.681 8.360 -0.000 0.000 0.417 93 W N 3.049 124.272 121.300 -0.130 0.000 2.216 93 W HA 0.245 4.904 4.660 -0.002 0.000 0.326 93 W C -0.131 176.408 176.519 0.032 0.000 1.319 93 W CA -0.503 56.784 57.345 -0.097 0.000 1.213 93 W CB 0.651 29.970 29.460 -0.234 0.000 1.171 93 W HN 0.319 8.499 8.180 -0.000 0.000 0.557 94 S N 0.850 116.680 115.700 0.217 0.000 2.568 94 S HA 0.640 5.109 4.470 -0.002 0.000 0.293 94 S C -1.081 173.492 174.600 -0.045 0.000 1.089 94 S CA -0.864 57.377 58.200 0.070 0.000 0.945 94 S CB 2.059 65.271 63.200 0.020 0.000 1.077 94 S HN 0.086 8.396 8.310 -0.000 0.000 0.485 95 V N 2.833 122.581 119.914 -0.275 0.000 2.328 95 V HA 0.488 4.607 4.120 -0.002 0.000 0.278 95 V C -0.297 175.665 176.094 -0.220 0.000 1.021 95 V CA -0.602 61.473 62.300 -0.375 0.000 0.838 95 V CB 1.164 32.414 31.823 -0.955 0.000 0.999 95 V HN 0.684 8.874 8.190 -0.000 0.000 0.447 96 V N 4.061 123.901 119.914 -0.122 0.000 2.417 96 V HA 0.736 4.855 4.120 -0.002 0.000 0.291 96 V C -0.023 176.039 176.094 -0.053 0.000 1.024 96 V CA -0.386 61.872 62.300 -0.071 0.000 0.861 96 V CB 1.561 33.357 31.823 -0.045 0.000 0.985 96 V HN 0.942 9.132 8.190 -0.000 0.000 0.436 97 E N 3.235 123.414 120.200 -0.036 0.000 2.790 97 E HA 0.610 4.959 4.350 -0.002 0.000 0.256 97 E C 0.703 177.294 176.600 -0.014 0.000 1.246 97 E CA -0.094 56.294 56.400 -0.021 0.000 1.041 97 E CB 0.010 29.707 29.700 -0.006 0.000 1.272 97 E HN 1.464 9.824 8.360 -0.000 0.000 0.603 98 D N -0.698 119.698 120.400 -0.007 0.000 2.800 98 D HA -0.139 4.500 4.640 -0.002 0.000 0.232 98 D C -0.438 175.857 176.300 -0.008 0.000 1.137 98 D CA 1.175 55.172 54.000 -0.005 0.000 0.718 98 D CB -2.086 38.711 40.800 -0.004 0.000 1.084 98 D HN 0.299 8.669 8.370 -0.000 0.000 0.432 99 L N -2.280 118.937 121.223 -0.010 0.000 2.323 99 L HA 0.619 4.958 4.340 -0.002 0.000 0.265 99 L C -1.273 175.591 176.870 -0.010 0.000 1.012 99 L CA -1.968 52.864 54.840 -0.012 0.000 0.820 99 L CB 2.098 44.146 42.059 -0.018 0.000 1.334 99 L HN -0.077 8.153 8.230 -0.000 0.000 0.427 100 P HA -0.153 4.267 4.420 -0.000 0.000 0.216 100 P C 0.772 178.067 177.300 -0.010 0.000 1.153 100 P CA 0.865 63.960 63.100 -0.008 0.000 0.848 100 P CB 0.147 31.841 31.700 -0.009 0.000 0.787 101 E N 0.262 120.454 120.200 -0.013 0.000 2.505 101 E HA 0.118 4.467 4.350 -0.002 0.000 0.197 101 E C 0.898 177.490 176.600 -0.013 0.000 1.111 101 E CA 0.657 57.047 56.400 -0.015 0.000 0.887 101 E CB -0.950 28.737 29.700 -0.022 0.000 0.913 101 E HN 0.166 8.526 8.360 -0.000 0.000 0.517 102 G N 1.947 110.741 108.800 -0.010 0.000 2.828 102 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.463 102 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.463 102 G C -2.677 172.215 174.900 -0.014 0.000 1.394 102 G CA -0.647 44.449 45.100 -0.007 0.000 0.862 102 G HN 0.132 8.422 8.290 -0.000 0.000 0.540 103 P HA 0.399 4.819 4.420 -0.000 0.000 0.256 103 P C 0.189 177.462 177.300 -0.045 0.000 1.189 103 P CA 1.240 64.321 63.100 -0.031 0.000 0.808 103 P CB 0.236 31.924 31.700 -0.020 0.000 0.793 104 A N 4.082 126.869 122.820 -0.055 0.000 2.306 104 A HA 0.456 4.775 4.320 -0.002 0.000 0.314 104 A C -0.139 177.401 177.584 -0.073 0.000 1.164 104 A CA -0.576 51.427 52.037 -0.056 0.000 0.822 104 A CB 0.737 19.707 19.000 -0.050 0.000 1.130 104 A HN 0.312 8.462 8.150 -0.000 0.000 0.496 105 V N 3.512 123.386 119.914 -0.067 0.000 2.488 105 V HA 0.342 4.461 4.120 -0.002 0.000 0.277 105 V C 0.113 176.136 176.094 -0.120 0.000 1.046 105 V CA -0.201 62.058 62.300 -0.069 0.000 0.986 105 V CB 0.438 32.219 31.823 -0.070 0.000 0.989 105 V HN 0.835 9.025 8.190 -0.000 0.000 0.475 106 K N 4.361 124.712 120.400 -0.080 0.000 2.480 106 K HA 0.689 5.008 4.320 -0.002 0.000 0.258 106 K C -0.407 176.180 176.600 -0.022 0.000 0.990 106 K CA -0.591 55.661 56.287 -0.059 0.000 0.857 106 K CB 2.982 35.465 32.500 -0.028 0.000 1.384 106 K HN 0.673 8.923 8.250 -0.000 0.000 0.446 107 I N -3.209 117.375 120.570 0.024 0.000 3.654 107 I HA 0.806 4.975 4.170 -0.002 0.000 0.278 107 I C 0.750 176.919 176.117 0.086 0.000 1.193 107 I CA -0.455 60.903 61.300 0.097 0.000 1.087 107 I CB 1.174 39.301 38.000 0.212 0.000 1.372 107 I HN 0.700 8.910 8.210 -0.000 0.000 0.507 108 G N 1.435 110.297 108.800 0.104 0.000 2.569 108 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.259 108 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.259 108 G C -0.622 174.305 174.900 0.046 0.000 1.263 108 G CA 0.166 45.307 45.100 0.068 0.000 0.928 108 G HN 0.939 9.229 8.290 -0.000 0.000 0.572 109 E N 1.175 121.393 120.200 0.030 0.000 2.141 109 E HA 0.444 4.793 4.350 -0.002 0.000 0.259 109 E C -0.524 176.083 176.600 0.011 0.000 0.883 109 E CA -0.594 55.818 56.400 0.019 0.000 0.744 109 E CB 1.169 30.878 29.700 0.014 0.000 1.150 109 E HN 0.398 8.758 8.360 -0.000 0.000 0.420 110 N N 1.761 120.466 118.700 0.007 0.000 2.284 110 N HA 0.154 4.893 4.740 -0.002 0.000 0.300 110 N C 0.758 176.266 175.510 -0.003 0.000 1.047 110 N CA -0.063 52.987 53.050 0.001 0.000 0.821 110 N CB 1.800 40.285 38.487 -0.004 0.000 1.337 110 N HN 0.449 8.829 8.380 -0.000 0.000 0.482 111 K N 0.924 121.321 120.400 -0.004 0.000 1.984 111 K HA -0.115 4.204 4.320 -0.002 0.000 0.209 111 K C 1.337 177.933 176.600 -0.006 0.000 1.046 111 K CA 2.210 58.495 56.287 -0.004 0.000 0.934 111 K CB -1.474 31.026 32.500 -0.000 0.000 0.717 111 K HN 0.774 9.024 8.250 -0.000 0.000 0.438 112 D N 0.335 120.730 120.400 -0.009 0.000 2.413 112 D HA 0.562 5.201 4.640 -0.002 0.000 0.237 112 D C 0.645 176.935 176.300 -0.016 0.000 1.171 112 D CA 0.259 54.253 54.000 -0.010 0.000 0.839 112 D CB -0.778 40.022 40.800 -0.000 0.000 0.950 112 D HN 0.841 9.211 8.370 -0.000 0.000 0.499 113 A N 0.542 123.351 122.820 -0.018 0.000 2.505 113 A HA 0.449 4.768 4.320 -0.002 0.000 0.271 113 A C 0.822 178.395 177.584 -0.018 0.000 1.112 113 A CA -0.118 51.901 52.037 -0.030 0.000 0.781 113 A CB -0.486 18.500 19.000 -0.024 0.000 1.059 113 A HN 0.617 8.767 8.150 -0.000 0.000 0.508 114 M N 2.454 122.041 119.600 -0.022 0.000 2.251 114 M HA -0.035 4.444 4.480 -0.002 0.000 0.343 114 M C 0.351 176.710 176.300 0.097 0.000 1.245 114 M CA 0.736 56.065 55.300 0.048 0.000 1.061 114 M CB 0.181 32.839 32.600 0.096 0.000 1.723 114 M HN 0.726 9.016 8.290 -0.000 0.000 0.449 115 D N 1.650 122.099 120.400 0.082 0.000 2.264 115 D HA 0.617 5.256 4.640 -0.002 0.000 0.249 115 D C -0.053 176.262 176.300 0.025 0.000 1.070 115 D CA 0.571 54.587 54.000 0.027 0.000 0.912 115 D CB 1.437 42.226 40.800 -0.019 0.000 1.193 115 D HN 0.796 9.166 8.370 -0.000 0.000 0.427 116 G N 1.270 109.972 108.800 -0.163 0.000 2.356 116 G HA2 0.235 4.194 3.960 -0.002 0.000 0.288 116 G HA3 0.235 4.194 3.960 -0.002 0.000 0.288 116 G C -2.245 172.253 174.900 -0.670 0.000 1.302 116 G CA -0.905 43.917 45.100 -0.462 0.000 0.887 116 G HN 0.481 8.771 8.290 -0.000 0.000 0.521 117 W N -1.321 119.552 121.300 -0.713 0.000 3.167 117 W HA 0.705 5.363 4.660 -0.003 0.000 0.324 117 W C -1.045 175.222 176.519 -0.420 0.000 1.230 117 W CA -0.783 56.358 57.345 -0.340 0.000 1.184 117 W CB 1.818 31.143 29.460 -0.224 0.000 1.414 117 W HN 0.428 8.608 8.180 -0.000 0.000 0.551 118 F N 2.175 122.291 119.950 0.277 0.000 2.397 118 F HA 0.659 5.185 4.527 -0.002 0.000 0.331 118 F C 0.620 176.489 175.800 0.115 0.000 1.090 118 F CA -0.679 57.444 58.000 0.204 0.000 1.065 118 F CB 1.187 40.277 39.000 0.150 0.000 1.184 118 F HN -0.014 8.286 8.300 -0.000 0.000 0.499 119 R N 2.559 123.214 120.500 0.259 0.000 2.807 119 R HA 0.694 5.033 4.340 -0.002 0.000 0.276 119 R C -1.562 174.843 176.300 0.176 0.000 0.979 119 R CA -1.117 55.080 56.100 0.161 0.000 0.928 119 R CB 2.034 32.392 30.300 0.097 0.000 1.191 119 R HN 0.525 8.795 8.270 -0.000 0.000 0.471 120 L N 1.229 122.527 121.223 0.126 0.000 2.322 120 L HA 0.455 4.794 4.340 -0.002 0.000 0.279 120 L C -0.055 176.936 176.870 0.201 0.000 1.036 120 L CA -0.361 54.579 54.840 0.167 0.000 0.807 120 L CB 1.394 43.510 42.059 0.094 0.000 1.226 120 L HN 0.510 8.740 8.230 -0.000 0.000 0.433 121 E N 2.419 122.774 120.200 0.259 0.000 2.281 121 E HA 0.223 4.572 4.350 -0.002 0.000 0.266 121 E C -1.145 175.535 176.600 0.134 0.000 0.893 121 E CA -0.921 55.588 56.400 0.181 0.000 0.798 121 E CB 2.636 32.404 29.700 0.114 0.000 1.245 121 E HN 0.383 8.743 8.360 -0.000 0.000 0.410 122 R N 1.558 122.071 120.500 0.021 0.000 2.679 122 R HA 0.072 4.411 4.340 -0.002 0.000 0.268 122 R C 0.691 176.825 176.300 -0.277 0.000 1.044 122 R CA 0.515 56.409 56.100 -0.344 0.000 1.105 122 R CB 0.539 30.650 30.300 -0.316 0.000 0.989 122 R HN 0.379 8.649 8.270 -0.000 0.000 0.447 123 V N -0.852 118.811 119.914 -0.419 0.000 3.426 123 V HA 0.541 4.660 4.120 -0.002 0.000 0.279 123 V C 0.484 176.302 176.094 -0.461 0.000 1.544 123 V CA 0.763 62.880 62.300 -0.305 0.000 1.017 123 V CB -0.799 30.901 31.823 -0.205 0.000 0.821 123 V HN 1.226 9.416 8.190 -0.000 0.000 0.432 128 F N 0.651 120.606 119.950 0.010 0.000 2.939 128 F HA 0.310 4.836 4.527 -0.002 0.000 0.327 128 F C 0.133 175.928 175.800 -0.009 0.000 1.276 128 F CA -0.257 57.738 58.000 -0.009 0.000 0.973 128 F CB 0.989 39.983 39.000 -0.009 0.000 1.460 128 F HN 0.392 8.692 8.300 -0.000 0.000 0.499 129 N N 1.910 120.612 118.700 0.002 0.000 3.271 129 N HA 0.195 4.934 4.740 -0.002 0.000 0.303 129 N C -0.989 174.515 175.510 -0.009 0.000 1.415 129 N CA 0.101 53.169 53.050 0.031 0.000 1.159 129 N CB -0.049 38.544 38.487 0.178 0.000 1.432 129 N HN 0.132 8.512 8.380 -0.000 0.000 0.521 130 N N 0.478 118.987 118.700 -0.318 0.000 2.443 130 N HA 0.382 5.121 4.740 -0.002 0.000 0.295 130 N C -0.956 174.272 175.510 -0.471 0.000 1.076 130 N CA -0.068 52.821 53.050 -0.268 0.000 0.919 130 N CB 0.998 39.310 38.487 -0.292 0.000 1.176 130 N HN 0.131 8.511 8.380 -0.000 0.000 0.487 131 Y N -0.542 119.662 120.300 -0.160 0.000 2.609 131 Y HA 0.438 4.988 4.550 -0.001 0.000 0.342 131 Y C 0.172 176.035 175.900 -0.061 0.000 1.058 131 Y CA -1.022 57.030 58.100 -0.079 0.000 1.055 131 Y CB 1.727 40.192 38.460 0.009 0.000 1.292 131 Y HN 0.378 8.658 8.280 -0.000 0.000 0.476 132 K N 0.782 121.270 120.400 0.147 0.000 2.350 132 K HA 0.796 5.115 4.320 -0.002 0.000 0.241 132 K C -1.908 174.807 176.600 0.191 0.000 0.994 132 K CA -0.841 55.522 56.287 0.127 0.000 0.839 132 K CB 2.274 34.822 32.500 0.081 0.000 1.244 132 K HN 0.645 8.895 8.250 -0.000 0.000 0.443 133 L N 2.362 123.706 121.223 0.201 0.000 2.307 133 L HA 0.488 4.827 4.340 -0.002 0.000 0.284 133 L C -0.862 176.182 176.870 0.290 0.000 1.023 133 L CA -1.085 53.916 54.840 0.268 0.000 0.810 133 L CB 1.873 44.106 42.059 0.290 0.000 1.231 133 L HN 0.644 8.874 8.230 -0.000 0.000 0.423 134 V N 0.472 120.571 119.914 0.309 0.000 2.864 134 V HA 0.520 4.639 4.120 -0.002 0.000 0.314 134 V C -0.890 175.377 176.094 0.288 0.000 1.073 134 V CA -0.929 61.527 62.300 0.260 0.000 0.956 134 V CB 2.024 33.936 31.823 0.149 0.000 1.023 134 V HN 0.512 8.702 8.190 -0.000 0.000 0.435 135 F N 2.688 122.647 119.950 0.014 0.000 2.436 135 F HA 0.714 5.239 4.527 -0.002 0.000 0.340 135 F C -0.012 175.727 175.800 -0.102 0.000 1.113 135 F CA -1.042 56.831 58.000 -0.211 0.000 1.022 135 F CB 1.057 39.874 39.000 -0.304 0.000 1.128 135 F HN 0.669 8.969 8.300 -0.000 0.000 0.466 136 c N 7.940 126.078 118.600 -0.770 0.000 2.258 136 c HA 0.435 5.004 4.570 -0.002 0.000 0.321 136 c C -2.353 171.312 174.090 -0.708 0.000 1.168 136 c CA -1.555 54.467 56.329 -0.510 0.000 1.531 136 c CB 0.204 42.563 42.510 -0.251 0.000 2.095 136 c HN 0.563 8.793 8.230 -0.000 0.000 0.449 137 P HA 0.444 4.864 4.420 -0.000 0.000 0.271 137 P C -0.066 177.144 177.300 -0.149 0.000 1.216 137 P CA 1.295 64.228 63.100 -0.278 0.000 0.776 137 P CB 0.409 32.091 31.700 -0.030 0.000 0.881 138 Q N 1.166 120.909 119.800 -0.095 0.000 2.009 138 Q HA -0.002 4.337 4.340 -0.002 0.000 0.270 138 Q C 0.044 176.049 176.000 0.008 0.000 0.861 138 Q CA -0.091 55.701 55.803 -0.017 0.000 0.463 138 Q CB -2.772 25.965 28.738 -0.002 0.000 0.676 138 Q HN 0.441 8.711 8.270 -0.000 0.000 0.322 144 K N 0.421 120.815 120.400 -0.010 0.000 2.292 144 K HA 0.633 4.952 4.320 -0.002 0.000 0.290 144 K C 0.038 176.632 176.600 -0.011 0.000 1.083 144 K CA -0.134 56.151 56.287 -0.003 0.000 0.918 144 K CB -0.375 32.127 32.500 0.003 0.000 1.089 144 K HN 0.801 9.051 8.250 -0.000 0.000 0.473 145 c N 1.510 120.110 118.600 -0.000 0.000 2.435 145 c HA 0.889 5.458 4.570 -0.002 0.000 0.333 145 c C 1.202 175.322 174.090 0.050 0.000 1.202 145 c CA -1.155 55.176 56.329 0.004 0.000 1.830 145 c CB 1.667 44.175 42.510 -0.003 0.000 2.326 145 c HN 1.002 9.232 8.230 -0.000 0.000 0.507 146 G N 0.757 109.611 108.800 0.089 0.000 2.389 146 G HA2 0.489 4.448 3.960 -0.002 0.000 0.317 146 G HA3 0.489 4.448 3.960 -0.002 0.000 0.317 146 G C -0.871 174.107 174.900 0.130 0.000 1.137 146 G CA -0.197 44.965 45.100 0.103 0.000 0.870 146 G HN 0.795 9.085 8.290 -0.000 0.000 0.496 147 D N 1.110 121.574 120.400 0.106 0.000 2.308 147 D HA 0.096 4.735 4.640 -0.002 0.000 0.251 147 D C 0.273 176.650 176.300 0.129 0.000 1.127 147 D CA -0.048 54.021 54.000 0.115 0.000 0.876 147 D CB 1.947 42.795 40.800 0.080 0.000 1.176 147 D HN -0.025 8.345 8.370 -0.000 0.000 0.446 148 I N 2.676 123.349 120.570 0.171 0.000 2.421 148 I HA 0.178 4.347 4.170 -0.002 0.000 0.291 148 I C 1.191 177.370 176.117 0.103 0.000 1.089 148 I CA 0.044 61.444 61.300 0.167 0.000 1.354 148 I CB 0.159 38.314 38.000 0.258 0.000 1.413 148 I HN 0.332 8.542 8.210 -0.000 0.000 0.513 149 G N 6.767 115.604 108.800 0.063 0.000 3.119 149 G HA2 0.695 4.654 3.960 -0.002 0.000 0.206 149 G HA3 0.695 4.654 3.960 -0.002 0.000 0.206 149 G C -0.488 174.409 174.900 -0.005 0.000 1.313 149 G CA -0.485 44.630 45.100 0.025 0.000 1.010 149 G HN 0.298 8.588 8.290 -0.000 0.000 0.578 150 I N 0.349 120.899 120.570 -0.033 0.000 2.493 150 I HA 0.508 4.677 4.170 -0.002 0.000 0.298 150 I C -0.410 175.674 176.117 -0.054 0.000 0.998 150 I CA -0.480 60.781 61.300 -0.065 0.000 1.137 150 I CB 1.595 39.527 38.000 -0.114 0.000 1.310 150 I HN 0.337 8.547 8.210 -0.000 0.000 0.445 151 S N 6.319 121.985 115.700 -0.057 0.000 2.594 151 S HA 0.623 5.092 4.470 -0.002 0.000 0.296 151 S C -0.668 173.900 174.600 -0.053 0.000 1.124 151 S CA -0.614 57.559 58.200 -0.046 0.000 1.011 151 S CB 0.802 63.981 63.200 -0.034 0.000 1.016 151 S HN 0.308 8.618 8.310 -0.000 0.000 0.485 152 I N 3.736 124.278 120.570 -0.047 0.000 2.440 152 I HA 0.384 4.554 4.170 -0.002 0.000 0.294 152 I C 0.721 176.820 176.117 -0.031 0.000 0.995 152 I CA -0.382 60.890 61.300 -0.045 0.000 1.306 152 I CB 1.387 39.363 38.000 -0.039 0.000 1.407 152 I HN 0.644 8.854 8.210 -0.000 0.000 0.501 153 D N 3.079 123.462 120.400 -0.028 0.000 2.530 153 D HA 0.435 5.074 4.640 -0.002 0.000 0.282 153 D C 0.873 177.165 176.300 -0.013 0.000 1.204 153 D CA 0.337 54.324 54.000 -0.021 0.000 1.093 153 D CB 0.653 41.439 40.800 -0.023 0.000 1.154 153 D HN 0.579 8.949 8.370 -0.000 0.000 0.593 154 H N -0.933 118.130 119.070 -0.011 0.000 2.923 154 H HA 0.164 4.719 4.556 -0.002 0.000 0.290 154 H C 1.318 176.643 175.328 -0.005 0.000 1.365 154 H CA 1.128 57.172 56.048 -0.007 0.000 1.982 154 H CB -1.105 28.657 29.762 -0.000 0.000 1.551 154 H HN 0.453 8.733 8.280 -0.000 0.000 0.591 155 D N 0.049 120.446 120.400 -0.005 0.000 2.218 155 D HA -0.102 4.537 4.640 -0.002 0.000 0.204 155 D C 1.306 177.605 176.300 -0.003 0.000 0.976 155 D CA 1.190 55.189 54.000 -0.003 0.000 0.853 155 D CB -0.281 40.517 40.800 -0.003 0.000 0.939 155 D HN 0.566 8.936 8.370 -0.000 0.000 0.481 156 D N -1.030 119.367 120.400 -0.005 0.000 2.096 156 D HA 0.034 4.673 4.640 -0.002 0.000 0.207 156 D C 1.726 178.025 176.300 -0.001 0.000 0.976 156 D CA 1.879 55.876 54.000 -0.005 0.000 0.875 156 D CB -0.394 40.399 40.800 -0.011 0.000 1.009 156 D HN 0.318 8.688 8.370 -0.000 0.000 0.449 157 G N -0.037 108.760 108.800 -0.004 0.000 2.168 157 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.197 157 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.197 157 G C 0.245 175.140 174.900 -0.010 0.000 0.997 157 G CA 0.468 45.568 45.100 0.000 0.000 0.658 157 G HN 0.449 8.739 8.290 -0.000 0.000 0.513 158 T N 0.153 114.695 114.554 -0.020 0.000 2.853 158 T HA 0.493 4.842 4.350 -0.002 0.000 0.298 158 T C 0.510 175.176 174.700 -0.057 0.000 0.978 158 T CA -0.142 61.937 62.100 -0.035 0.000 1.152 158 T CB 1.066 69.912 68.868 -0.035 0.000 0.914 158 T HN 0.466 8.706 8.240 -0.000 0.000 0.539 159 R N 3.246 123.697 120.500 -0.083 0.000 2.308 159 R HA 0.244 4.583 4.340 -0.002 0.000 0.325 159 R C 0.667 176.904 176.300 -0.105 0.000 1.161 159 R CA -0.578 55.450 56.100 -0.120 0.000 1.022 159 R CB 0.299 30.473 30.300 -0.209 0.000 1.091 159 R HN 0.656 8.926 8.270 -0.000 0.000 0.497 160 R N 2.217 122.665 120.500 -0.086 0.000 2.346 160 R HA 0.260 4.599 4.340 -0.002 0.000 0.311 160 R C -0.729 175.523 176.300 -0.081 0.000 0.983 160 R CA -1.042 55.007 56.100 -0.085 0.000 0.880 160 R CB 0.802 31.059 30.300 -0.072 0.000 1.100 160 R HN 0.166 8.436 8.270 -0.000 0.000 0.453 161 L N 3.616 124.781 121.223 -0.095 0.000 2.500 161 L HA 0.073 4.412 4.340 -0.002 0.000 0.272 161 L C 0.233 177.077 176.870 -0.044 0.000 1.149 161 L CA 0.412 55.212 54.840 -0.068 0.000 0.897 161 L CB 0.910 42.909 42.059 -0.101 0.000 1.178 161 L HN 0.599 8.829 8.230 -0.000 0.000 0.473 162 V N 1.869 121.775 119.914 -0.013 0.000 3.040 162 V HA 0.616 4.735 4.120 -0.002 0.000 0.312 162 V C -0.236 175.876 176.094 0.030 0.000 1.115 162 V CA -1.059 61.239 62.300 -0.003 0.000 0.998 162 V CB 2.114 33.928 31.823 -0.014 0.000 1.042 162 V HN 0.191 8.381 8.190 -0.000 0.000 0.433 163 V N 2.727 122.661 119.914 0.033 0.000 2.421 163 V HA 0.351 4.470 4.120 -0.002 0.000 0.271 163 V C 0.638 176.762 176.094 0.050 0.000 1.031 163 V CA 0.682 63.020 62.300 0.064 0.000 1.032 163 V CB 0.445 32.309 31.823 0.068 0.000 1.009 163 V HN 0.975 9.165 8.190 -0.000 0.000 0.477 164 S N 3.882 119.614 115.700 0.055 0.000 2.552 164 S HA 0.527 4.996 4.470 -0.002 0.000 0.314 164 S C 1.075 175.702 174.600 0.044 0.000 1.099 164 S CA -0.096 58.127 58.200 0.039 0.000 1.070 164 S CB 1.569 64.786 63.200 0.028 0.000 0.998 164 S HN 0.892 9.202 8.310 -0.000 0.000 0.474 165 K N 2.706 123.128 120.400 0.036 0.000 2.009 165 K HA -0.103 4.216 4.320 -0.002 0.000 0.210 165 K C 1.245 177.864 176.600 0.031 0.000 1.049 165 K CA 2.063 58.371 56.287 0.035 0.000 0.929 165 K CB -1.832 30.668 32.500 -0.000 0.000 0.714 165 K HN 0.908 9.158 8.250 -0.000 0.000 0.440 166 N N 0.809 119.523 118.700 0.024 0.000 3.052 166 N HA 0.417 5.156 4.740 -0.002 0.000 0.302 166 N C 1.496 177.017 175.510 0.019 0.000 1.332 166 N CA 0.849 53.911 53.050 0.020 0.000 1.129 166 N CB -0.541 37.946 38.487 -0.000 0.000 1.436 166 N HN 0.873 9.253 8.380 -0.000 0.000 0.536 167 K N 0.914 121.330 120.400 0.026 0.000 1.979 167 K HA 0.179 4.498 4.320 -0.002 0.000 0.213 167 K C -0.959 175.652 176.600 0.019 0.000 1.036 167 K CA 1.403 57.706 56.287 0.027 0.000 0.954 167 K CB -1.588 30.912 32.500 -0.000 0.000 0.743 167 K HN 0.596 8.846 8.250 -0.000 0.000 0.443 168 P HA 0.330 4.750 4.420 -0.000 0.000 0.276 168 P C -0.976 176.336 177.300 0.021 0.000 1.244 168 P CA -0.565 62.555 63.100 0.033 0.000 0.801 168 P CB 0.780 32.502 31.700 0.035 0.000 1.006 169 L N 2.509 123.750 121.223 0.030 0.000 2.275 169 L HA 0.287 4.626 4.340 -0.002 0.000 0.288 169 L C -0.661 176.219 176.870 0.016 0.000 1.046 169 L CA -0.511 54.337 54.840 0.014 0.000 0.805 169 L CB 1.057 43.127 42.059 0.019 0.000 1.193 169 L HN 0.058 8.288 8.230 -0.000 0.000 0.426 170 V N 6.148 126.062 119.914 -0.001 0.000 2.439 170 V HA 0.655 4.774 4.120 -0.002 0.000 0.282 170 V C -0.041 176.029 176.094 -0.040 0.000 1.039 170 V CA -0.299 61.987 62.300 -0.023 0.000 0.913 170 V CB 1.427 33.231 31.823 -0.032 0.000 0.983 170 V HN 0.706 8.896 8.190 -0.000 0.000 0.460 171 V N 2.778 122.639 119.914 -0.088 0.000 3.130 171 V HA 0.853 4.972 4.120 -0.002 0.000 0.310 171 V C -0.827 175.092 176.094 -0.292 0.000 1.158 171 V CA -0.722 61.474 62.300 -0.174 0.000 1.029 171 V CB 1.893 33.584 31.823 -0.220 0.000 1.057 171 V HN 0.963 9.153 8.190 -0.000 0.000 0.436 172 Q N 0.735 120.318 119.800 -0.362 0.000 2.687 172 Q HA 0.722 5.061 4.340 -0.002 0.000 0.305 172 Q C -2.114 173.589 176.000 -0.495 0.000 1.006 172 Q CA -0.786 54.767 55.803 -0.416 0.000 0.763 172 Q CB 2.676 31.360 28.738 -0.089 0.000 1.506 172 Q HN 0.620 8.890 8.270 -0.000 0.000 0.459 173 F N 0.327 120.326 119.950 0.081 0.000 2.529 173 F HA 0.417 4.944 4.527 -0.001 0.000 0.320 173 F C -0.440 175.472 175.800 0.186 0.000 1.118 173 F CA -0.579 57.477 58.000 0.093 0.000 0.915 173 F CB 2.486 41.418 39.000 -0.113 0.000 1.161 173 F HN 0.533 8.833 8.300 -0.000 0.000 0.445 174 Q N 3.638 123.726 119.800 0.480 0.000 2.325 174 Q HA 0.293 4.632 4.340 -0.002 0.000 0.270 174 Q C -0.602 175.631 176.000 0.389 0.000 1.020 174 Q CA -0.872 55.176 55.803 0.408 0.000 0.785 174 Q CB 1.662 30.610 28.738 0.350 0.000 1.259 174 Q HN 0.623 8.893 8.270 -0.000 0.000 0.452 175 K N 2.963 123.544 120.400 0.301 0.000 2.485 175 K HA 0.043 4.362 4.320 -0.002 0.000 0.277 175 K C -0.531 176.013 176.600 -0.093 0.000 0.990 175 K CA -0.202 56.074 56.287 -0.018 0.000 0.994 175 K CB 0.520 33.034 32.500 0.024 0.000 0.906 175 K HN 0.484 8.734 8.250 -0.000 0.000 0.488 176 L N 3.243 124.269 121.223 -0.329 0.000 2.305 176 L HA 0.185 4.524 4.340 -0.002 0.000 0.281 176 L C 0.431 177.211 176.870 -0.149 0.000 1.085 176 L CA 0.676 55.364 54.840 -0.253 0.000 0.813 176 L CB 0.374 42.194 42.059 -0.399 0.000 1.157 176 L HN 0.914 9.144 8.230 -0.000 0.000 0.436 177 D N 0.000 120.373 120.400 -0.045 0.000 6.856 177 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 177 D CA 0.000 53.984 54.000 -0.026 0.000 0.868 177 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 177 D HN 0.000 8.370 8.370 -0.000 0.000 0.683