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 2o79_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 175.806 176.300 -0.824 0.000 1.140 1 M CA 0.000 54.791 55.300 -0.849 0.000 0.988 1 M CB 0.000 31.680 32.600 -1.533 0.000 1.302 2 D N 1.760 121.746 120.400 -0.689 0.000 2.643 2 D HA 0.407 5.046 4.640 -0.003 0.000 0.283 2 D C 0.188 176.343 176.300 -0.242 0.000 1.242 2 D CA -0.740 53.081 54.000 -0.299 0.000 0.863 2 D CB 0.468 41.246 40.800 -0.037 0.000 1.382 2 D HN 0.508 8.878 8.370 -0.000 0.000 0.444 3 I N -0.271 120.281 120.570 -0.029 0.000 2.264 3 I HA -0.071 4.098 4.170 -0.003 0.000 0.248 3 I C 1.239 177.229 176.117 -0.212 0.000 1.111 3 I CA 1.399 62.629 61.300 -0.116 0.000 1.382 3 I CB -0.480 37.413 38.000 -0.178 0.000 1.060 3 I HN 0.517 8.727 8.210 -0.000 0.000 0.418 4 F N 0.796 120.692 119.950 -0.090 0.000 2.084 4 F HA -0.165 4.360 4.527 -0.005 0.000 0.296 4 F C 2.622 178.470 175.800 0.080 0.000 1.111 4 F CA 1.944 59.954 58.000 0.017 0.000 1.224 4 F CB -0.845 38.154 39.000 -0.002 0.000 0.991 4 F HN 0.133 8.433 8.300 -0.000 0.000 0.471 5 E N 0.305 120.572 120.200 0.111 0.000 2.110 5 E HA -0.268 4.080 4.350 -0.003 0.000 0.193 5 E C 2.275 178.807 176.600 -0.113 0.000 0.988 5 E CA 1.211 57.594 56.400 -0.027 0.000 0.804 5 E CB -0.171 29.448 29.700 -0.136 0.000 0.745 5 E HN 0.415 8.775 8.360 -0.000 0.000 0.458 6 M N 0.256 119.708 119.600 -0.248 0.000 2.086 6 M HA -0.182 4.296 4.480 -0.003 0.000 0.261 6 M C 2.051 178.255 176.300 -0.161 0.000 1.067 6 M CA 1.452 56.515 55.300 -0.395 0.000 1.116 6 M CB -0.009 32.294 32.600 -0.495 0.000 1.348 6 M HN 0.209 8.499 8.290 -0.000 0.000 0.407 7 L N -0.436 120.724 121.223 -0.105 0.000 2.156 7 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 7 L C 2.593 179.396 176.870 -0.112 0.000 1.095 7 L CA 0.937 55.713 54.840 -0.107 0.000 0.770 7 L CB -0.503 41.428 42.059 -0.213 0.000 0.914 7 L HN 0.298 8.528 8.230 -0.000 0.000 0.439 8 R N 0.029 120.475 120.500 -0.090 0.000 2.091 8 R HA -0.165 4.173 4.340 -0.003 0.000 0.238 8 R C 2.248 178.503 176.300 -0.075 0.000 1.136 8 R CA 1.467 57.462 56.100 -0.175 0.000 0.959 8 R CB -0.449 29.787 30.300 -0.107 0.000 0.856 8 R HN 0.343 8.613 8.270 -0.000 0.000 0.437 9 I N 0.859 121.428 120.570 -0.003 0.000 2.179 9 I HA -0.269 3.899 4.170 -0.003 0.000 0.242 9 I C 1.592 177.755 176.117 0.077 0.000 1.088 9 I CA 1.299 62.636 61.300 0.062 0.000 1.357 9 I CB -0.261 37.844 38.000 0.177 0.000 1.051 9 I HN 0.092 8.302 8.210 -0.000 0.000 0.409 10 D N 0.269 120.736 120.400 0.113 0.000 2.224 10 D HA -0.114 4.524 4.640 -0.003 0.000 0.205 10 D C 2.045 178.392 176.300 0.080 0.000 0.965 10 D CA 1.003 55.077 54.000 0.123 0.000 0.852 10 D CB -0.016 40.893 40.800 0.181 0.000 0.947 10 D HN 0.359 8.729 8.370 -0.000 0.000 0.494 11 E N -0.111 120.108 120.200 0.032 0.000 2.340 11 E HA 0.219 4.567 4.350 -0.003 0.000 0.198 11 E C 1.373 177.977 176.600 0.006 0.000 0.961 11 E CA 0.456 56.890 56.400 0.057 0.000 0.905 11 E CB 0.833 30.566 29.700 0.055 0.000 0.884 11 E HN 0.169 8.529 8.360 -0.000 0.000 0.491 12 G N 1.702 110.471 108.800 -0.052 0.000 2.698 12 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.233 12 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.233 12 G C -0.838 173.999 174.900 -0.105 0.000 1.352 12 G CA -0.036 45.014 45.100 -0.083 0.000 0.879 12 G HN 0.197 8.487 8.290 -0.000 0.000 0.567 13 L N -0.212 120.947 121.223 -0.107 0.000 2.476 13 L HA 0.844 5.182 4.340 -0.003 0.000 0.269 13 L C -0.225 176.589 176.870 -0.093 0.000 0.965 13 L CA -0.577 54.214 54.840 -0.081 0.000 0.845 13 L CB 1.765 43.780 42.059 -0.072 0.000 1.259 13 L HN 0.817 9.047 8.230 -0.000 0.000 0.403 14 R N 5.385 125.849 120.500 -0.059 0.000 2.575 14 R HA 0.508 4.847 4.340 -0.003 0.000 0.293 14 R C -0.045 176.303 176.300 0.080 0.000 0.983 14 R CA -0.698 55.367 56.100 -0.059 0.000 0.887 14 R CB 1.942 32.063 30.300 -0.299 0.000 1.184 14 R HN 0.705 8.975 8.270 -0.000 0.000 0.445 15 L N 0.847 122.104 121.223 0.057 0.000 2.607 15 L HA 0.137 4.475 4.340 -0.003 0.000 0.228 15 L C 0.101 177.023 176.870 0.087 0.000 1.123 15 L CA 0.269 55.150 54.840 0.069 0.000 0.890 15 L CB 0.127 42.208 42.059 0.036 0.000 1.103 15 L HN 0.242 8.472 8.230 -0.000 0.000 0.468 16 K N 0.141 120.610 120.400 0.114 0.000 2.267 16 K HA 0.521 4.840 4.320 -0.003 0.000 0.246 16 K C -0.142 176.583 176.600 0.208 0.000 0.954 16 K CA -0.806 55.554 56.287 0.122 0.000 0.824 16 K CB 2.669 35.224 32.500 0.092 0.000 1.167 16 K HN -0.023 8.227 8.250 -0.000 0.000 0.431 17 I N 2.919 123.581 120.570 0.154 0.000 2.826 17 I HA 0.045 4.214 4.170 -0.003 0.000 0.295 17 I C 0.175 176.456 176.117 0.273 0.000 1.213 17 I CA 0.423 61.819 61.300 0.161 0.000 1.436 17 I CB -0.195 37.836 38.000 0.050 0.000 1.348 17 I HN 0.738 8.948 8.210 -0.000 0.000 0.570 18 Y N 4.167 124.565 120.300 0.163 0.000 2.638 18 Y HA 0.669 5.218 4.550 -0.001 0.000 0.339 18 Y C -1.027 174.978 175.900 0.174 0.000 1.084 18 Y CA -1.569 56.621 58.100 0.150 0.000 1.068 18 Y CB 0.968 39.484 38.460 0.093 0.000 1.294 18 Y HN 0.250 8.530 8.280 -0.000 0.000 0.480 19 K N 2.235 122.750 120.400 0.191 0.000 2.156 19 K HA 0.195 4.513 4.320 -0.003 0.000 0.271 19 K C -0.846 175.812 176.600 0.097 0.000 0.995 19 K CA -0.844 55.442 56.287 -0.001 0.000 0.890 19 K CB 1.033 33.487 32.500 -0.077 0.000 1.073 19 K HN 0.826 9.076 8.250 -0.000 0.000 0.454 20 D N 0.604 120.995 120.400 -0.014 0.000 2.356 20 D HA -0.083 4.555 4.640 -0.003 0.000 0.258 20 D C 1.121 177.448 176.300 0.046 0.000 1.279 20 D CA -0.173 53.882 54.000 0.092 0.000 1.016 20 D CB 0.039 40.880 40.800 0.067 0.000 1.107 20 D HN 0.569 8.939 8.370 -0.000 0.000 0.544 21 T N -3.289 111.303 114.554 0.064 0.000 3.007 21 T HA -0.110 4.238 4.350 -0.003 0.000 0.270 21 T C 0.999 175.663 174.700 -0.061 0.000 1.107 21 T CA 0.785 62.897 62.100 0.020 0.000 1.118 21 T CB -0.218 68.681 68.868 0.051 0.000 0.889 21 T HN 0.398 8.638 8.240 -0.000 0.000 0.506 22 E N 0.871 120.990 120.200 -0.135 0.000 2.474 22 E HA 0.258 4.606 4.350 -0.003 0.000 0.195 22 E C 1.545 177.780 176.600 -0.609 0.000 1.039 22 E CA 0.491 56.687 56.400 -0.340 0.000 0.881 22 E CB 0.173 29.648 29.700 -0.376 0.000 0.970 22 E HN 0.728 9.088 8.360 -0.000 0.000 0.486 23 G N 1.266 109.822 108.800 -0.406 0.000 2.132 23 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.234 23 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.234 23 G C -0.342 174.311 174.900 -0.411 0.000 0.989 23 G CA -0.084 44.791 45.100 -0.376 0.000 0.676 23 G HN 0.133 8.423 8.290 -0.000 0.000 0.522 24 Y N -0.211 119.976 120.300 -0.188 0.000 2.334 24 Y HA 0.634 5.183 4.550 -0.003 0.000 0.328 24 Y C 0.749 176.500 175.900 -0.248 0.000 1.130 24 Y CA -2.131 55.827 58.100 -0.235 0.000 1.163 24 Y CB 0.499 38.884 38.460 -0.125 0.000 1.207 24 Y HN 0.168 8.448 8.280 -0.000 0.000 0.471 25 Y N 1.419 121.771 120.300 0.087 0.000 2.620 25 Y HA 0.270 4.818 4.550 -0.003 0.000 0.330 25 Y C 0.689 176.516 175.900 -0.121 0.000 1.186 25 Y CA 0.272 58.350 58.100 -0.037 0.000 1.467 25 Y CB 0.174 38.629 38.460 -0.009 0.000 1.262 25 Y HN 0.493 8.773 8.280 -0.000 0.000 0.550 26 T N 4.502 118.982 114.554 -0.123 0.000 2.868 26 T HA 0.671 5.019 4.350 -0.003 0.000 0.306 26 T C -1.253 173.227 174.700 -0.366 0.000 1.224 26 T CA -0.688 61.208 62.100 -0.340 0.000 1.012 26 T CB 1.968 70.449 68.868 -0.646 0.000 1.221 26 T HN 0.526 8.766 8.240 -0.000 0.000 0.499 27 I N -0.071 120.459 120.570 -0.067 0.000 3.102 27 I HA 0.626 4.794 4.170 -0.003 0.000 0.310 27 I C 0.654 176.964 176.117 0.322 0.000 1.246 27 I CA 0.351 61.756 61.300 0.175 0.000 0.979 27 I CB 1.703 39.795 38.000 0.153 0.000 1.267 27 I HN 0.915 9.125 8.210 -0.000 0.000 0.451 28 G N 4.311 113.311 108.800 0.333 0.000 2.536 28 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.280 28 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.280 28 G C -0.060 174.969 174.900 0.215 0.000 1.152 28 G CA 0.287 45.518 45.100 0.218 0.000 0.970 28 G HN 0.728 9.018 8.290 -0.000 0.000 0.549 29 I N 2.756 123.417 120.570 0.152 0.000 2.325 29 I HA 0.463 4.631 4.170 -0.003 0.000 0.285 29 I C 1.430 177.721 176.117 0.290 0.000 1.128 29 I CA 0.604 61.916 61.300 0.021 0.000 1.261 29 I CB 0.055 37.758 38.000 -0.496 0.000 1.529 29 I HN 1.775 9.985 8.210 -0.000 0.000 0.557 30 G N 2.367 111.397 108.800 0.384 0.000 2.273 30 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.280 30 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.280 30 G C 0.307 175.391 174.900 0.307 0.000 1.047 30 G CA -0.121 45.227 45.100 0.414 0.000 0.869 30 G HN 0.754 9.044 8.290 -0.000 0.000 0.502 31 H N -0.068 119.109 119.070 0.179 0.000 3.004 31 H HA 0.359 4.913 4.556 -0.003 0.000 0.267 31 H C 0.581 175.904 175.328 -0.008 0.000 1.165 31 H CA -0.699 55.392 56.048 0.071 0.000 1.450 31 H CB 0.529 30.353 29.762 0.104 0.000 1.488 31 H HN 0.305 8.585 8.280 -0.000 0.000 0.478 32 L N 5.946 126.944 121.223 -0.374 0.000 2.513 32 L HA -0.030 4.308 4.340 -0.003 0.000 0.272 32 L C 0.270 176.945 176.870 -0.325 0.000 1.187 32 L CA 0.418 55.093 54.840 -0.276 0.000 0.895 32 L CB 0.349 42.270 42.059 -0.231 0.000 1.147 32 L HN 0.721 8.951 8.230 -0.000 0.000 0.483 33 L N 3.110 124.272 121.223 -0.102 0.000 2.200 33 L HA 0.243 4.581 4.340 -0.003 0.000 0.200 33 L C 0.805 177.656 176.870 -0.031 0.000 1.072 33 L CA 0.734 55.567 54.840 -0.011 0.000 0.787 33 L CB -0.009 42.093 42.059 0.072 0.000 0.957 33 L HN 0.797 9.027 8.230 -0.000 0.000 0.459 34 T N -1.892 112.648 114.554 -0.024 0.000 2.893 34 T HA 0.191 4.539 4.350 -0.003 0.000 0.337 34 T C -0.409 174.207 174.700 -0.140 0.000 1.587 34 T CA -0.645 61.420 62.100 -0.060 0.000 1.066 34 T CB 1.504 70.381 68.868 0.015 0.000 1.414 34 T HN -0.017 8.223 8.240 -0.000 0.000 0.488 35 K N 1.084 121.307 120.400 -0.294 0.000 2.426 35 K HA 0.196 4.515 4.320 -0.003 0.000 0.193 35 K C 0.900 177.426 176.600 -0.125 0.000 1.028 35 K CA -0.076 55.892 56.287 -0.531 0.000 1.047 35 K CB 0.274 32.281 32.500 -0.820 0.000 0.821 35 K HN 0.444 8.694 8.250 -0.000 0.000 0.513 36 S N 2.400 118.089 115.700 -0.019 0.000 2.552 36 S HA 0.039 4.508 4.470 -0.003 0.000 0.289 36 S C -1.458 173.241 174.600 0.166 0.000 1.304 36 S CA -1.301 56.940 58.200 0.068 0.000 1.063 36 S CB 0.636 63.876 63.200 0.067 0.000 0.848 36 S HN 0.071 8.381 8.310 -0.000 0.000 0.499 37 P HA 0.026 4.446 4.420 -0.000 0.000 0.242 37 P C 0.107 177.591 177.300 0.306 0.000 1.197 37 P CA 0.195 63.404 63.100 0.182 0.000 0.765 37 P CB -0.061 31.701 31.700 0.103 0.000 0.936 38 S N 0.484 116.324 115.700 0.233 0.000 2.439 38 S HA 0.163 4.632 4.470 -0.003 0.000 0.282 38 S C 1.091 175.721 174.600 0.050 0.000 1.170 38 S CA -0.736 57.547 58.200 0.140 0.000 1.054 38 S CB -0.007 63.231 63.200 0.063 0.000 0.956 38 S HN -0.116 8.194 8.310 -0.000 0.000 0.490 39 L N 6.238 127.401 121.223 -0.100 0.000 2.083 39 L HA -0.017 4.321 4.340 -0.003 0.000 0.209 39 L C 1.860 178.565 176.870 -0.275 0.000 1.083 39 L CA 1.853 56.397 54.840 -0.494 0.000 0.752 39 L CB -0.791 41.040 42.059 -0.380 0.000 0.899 39 L HN 0.645 8.875 8.230 -0.000 0.000 0.433 40 N N 0.239 118.864 118.700 -0.126 0.000 2.120 40 N HA -0.132 4.606 4.740 -0.003 0.000 0.188 40 N C 1.865 177.336 175.510 -0.065 0.000 1.024 40 N CA 1.534 54.536 53.050 -0.080 0.000 0.852 40 N CB -0.455 38.008 38.487 -0.041 0.000 1.003 40 N HN 0.529 8.909 8.380 -0.000 0.000 0.424 41 A N 1.020 123.814 122.820 -0.044 0.000 1.908 41 A HA -0.032 4.286 4.320 -0.003 0.000 0.218 41 A C 2.376 179.942 177.584 -0.030 0.000 1.181 41 A CA 2.028 54.053 52.037 -0.020 0.000 0.627 41 A CB -0.844 18.163 19.000 0.012 0.000 0.818 41 A HN 0.324 8.474 8.150 -0.000 0.000 0.445 42 A N -0.305 122.472 122.820 -0.072 0.000 1.902 42 A HA -0.168 4.150 4.320 -0.003 0.000 0.217 42 A C 2.113 179.653 177.584 -0.073 0.000 1.181 42 A CA 1.862 53.853 52.037 -0.076 0.000 0.623 42 A CB -0.442 18.429 19.000 -0.214 0.000 0.818 42 A HN 0.544 8.694 8.150 -0.000 0.000 0.443 43 K N -0.064 120.272 120.400 -0.107 0.000 2.097 43 K HA -0.084 4.234 4.320 -0.003 0.000 0.206 43 K C 2.334 178.914 176.600 -0.034 0.000 1.049 43 K CA 1.519 57.765 56.287 -0.068 0.000 0.933 43 K CB -0.170 32.285 32.500 -0.076 0.000 0.717 43 K HN 0.444 8.694 8.250 -0.000 0.000 0.442 44 S N 1.027 116.709 115.700 -0.030 0.000 2.383 44 S HA -0.104 4.364 4.470 -0.003 0.000 0.227 44 S C 1.660 176.258 174.600 -0.003 0.000 1.026 44 S CA 1.018 59.210 58.200 -0.015 0.000 0.981 44 S CB -0.098 63.094 63.200 -0.014 0.000 0.818 44 S HN 0.261 8.571 8.310 -0.000 0.000 0.472 45 E N 1.107 121.309 120.200 0.003 0.000 2.077 45 E HA -0.085 4.263 4.350 -0.003 0.000 0.193 45 E C 2.121 178.743 176.600 0.037 0.000 0.989 45 E CA 0.600 57.014 56.400 0.024 0.000 0.800 45 E CB -0.527 29.192 29.700 0.032 0.000 0.746 45 E HN 0.348 8.708 8.360 -0.000 0.000 0.452 46 L N 1.923 123.162 121.223 0.028 0.000 2.017 46 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 46 L C 1.525 178.398 176.870 0.006 0.000 1.073 46 L CA 1.951 56.806 54.840 0.024 0.000 0.745 46 L CB -0.555 41.513 42.059 0.016 0.000 0.894 46 L HN -0.096 8.134 8.230 -0.000 0.000 0.432 47 D N -0.341 120.059 120.400 0.001 0.000 2.117 47 D HA -0.225 4.413 4.640 -0.003 0.000 0.197 47 D C 2.135 178.435 176.300 -0.001 0.000 0.987 47 D CA 1.490 55.489 54.000 -0.002 0.000 0.829 47 D CB -0.102 40.695 40.800 -0.005 0.000 0.961 47 D HN 0.430 8.800 8.370 -0.000 0.000 0.460 48 K N 0.702 121.104 120.400 0.004 0.000 2.057 48 K HA -0.085 4.233 4.320 -0.003 0.000 0.207 48 K C 1.975 178.579 176.600 0.007 0.000 1.049 48 K CA 1.355 57.645 56.287 0.006 0.000 0.931 48 K CB -0.049 32.456 32.500 0.010 0.000 0.714 48 K HN 0.025 8.275 8.250 -0.000 0.000 0.440 49 A N 1.103 123.928 122.820 0.009 0.000 1.930 49 A HA -0.087 4.231 4.320 -0.003 0.000 0.217 49 A C 1.971 179.538 177.584 -0.028 0.000 1.175 49 A CA 1.250 53.282 52.037 -0.008 0.000 0.627 49 A CB -0.316 18.669 19.000 -0.026 0.000 0.815 49 A HN 0.333 8.483 8.150 -0.000 0.000 0.443 50 I N -1.622 118.934 120.570 -0.024 0.000 3.035 50 I HA 0.115 4.283 4.170 -0.003 0.000 0.271 50 I C 1.785 177.896 176.117 -0.010 0.000 1.190 50 I CA 1.339 62.626 61.300 -0.022 0.000 1.472 50 I CB -1.323 36.666 38.000 -0.018 0.000 1.116 50 I HN 0.523 8.733 8.210 -0.000 0.000 0.443 51 G N 2.811 111.607 108.800 -0.006 0.000 2.132 51 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.228 51 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.228 51 G C 0.349 175.247 174.900 -0.003 0.000 1.000 51 G CA 0.457 45.556 45.100 -0.003 0.000 0.693 51 G HN 0.598 8.888 8.290 -0.000 0.000 0.515 52 R N -1.970 118.529 120.500 -0.003 0.000 2.747 52 R HA 0.564 4.902 4.340 -0.003 0.000 0.272 52 R C -1.192 175.106 176.300 -0.003 0.000 1.032 52 R CA -1.039 55.059 56.100 -0.003 0.000 0.896 52 R CB 0.232 30.531 30.300 -0.002 0.000 1.253 52 R HN 0.042 8.312 8.270 -0.000 0.000 0.461 53 N N 0.996 119.694 118.700 -0.003 0.000 2.402 53 N HA 0.035 4.774 4.740 -0.003 0.000 0.252 53 N C 0.235 175.743 175.510 -0.003 0.000 1.118 53 N CA 0.305 53.353 53.050 -0.004 0.000 0.945 53 N CB 1.436 39.920 38.487 -0.004 0.000 1.147 53 N HN 0.702 9.082 8.380 -0.000 0.000 0.495 54 T N 0.238 114.790 114.554 -0.003 0.000 3.051 54 T HA -0.000 4.348 4.350 -0.003 0.000 0.255 54 T C 0.849 175.549 174.700 -0.001 0.000 1.085 54 T CA 0.032 62.132 62.100 -0.001 0.000 1.109 54 T CB -0.087 68.781 68.868 0.001 0.000 0.921 54 T HN 0.525 8.765 8.240 -0.000 0.000 0.488 55 N N 1.169 119.866 118.700 -0.006 0.000 2.725 55 N HA -0.168 4.570 4.740 -0.003 0.000 0.249 55 N C 0.950 176.457 175.510 -0.006 0.000 1.103 55 N CA 1.403 54.449 53.050 -0.007 0.000 0.707 55 N CB -1.671 36.814 38.487 -0.003 0.000 1.043 55 N HN 1.156 9.536 8.380 -0.000 0.000 0.553 56 G N -2.753 106.043 108.800 -0.008 0.000 2.155 56 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.257 56 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.257 56 G C -0.091 174.821 174.900 0.020 0.000 0.983 56 G CA 0.534 45.633 45.100 -0.003 0.000 0.676 56 G HN 0.914 9.204 8.290 -0.000 0.000 0.528 57 V N 1.590 121.515 119.914 0.019 0.000 2.709 57 V HA 0.782 4.901 4.120 -0.003 0.000 0.308 57 V C 0.458 176.566 176.094 0.023 0.000 1.062 57 V CA -0.434 61.883 62.300 0.027 0.000 0.901 57 V CB 1.901 33.737 31.823 0.022 0.000 1.003 57 V HN 0.710 8.900 8.190 -0.000 0.000 0.425 58 I N 0.919 121.507 120.570 0.031 0.000 3.108 58 I HA 0.885 5.053 4.170 -0.003 0.000 0.312 58 I C 0.285 176.415 176.117 0.023 0.000 1.095 58 I CA -0.637 60.677 61.300 0.024 0.000 1.000 58 I CB 2.524 40.538 38.000 0.024 0.000 1.229 58 I HN 0.652 8.863 8.210 -0.000 0.000 0.454 59 T N -1.010 113.555 114.554 0.018 0.000 2.847 59 T HA 0.289 4.637 4.350 -0.003 0.000 0.279 59 T C 0.771 175.483 174.700 0.020 0.000 0.984 59 T CA -0.445 61.665 62.100 0.016 0.000 0.988 59 T CB 1.754 70.629 68.868 0.012 0.000 1.040 59 T HN 0.905 9.145 8.240 -0.000 0.000 0.528 60 K N 0.192 120.602 120.400 0.016 0.000 2.057 60 K HA -0.172 4.146 4.320 -0.003 0.000 0.207 60 K C 1.521 178.137 176.600 0.027 0.000 1.049 60 K CA 1.864 58.162 56.287 0.018 0.000 0.931 60 K CB -0.357 32.148 32.500 0.009 0.000 0.714 60 K HN 0.614 8.864 8.250 -0.000 0.000 0.440 61 D N 0.766 121.179 120.400 0.021 0.000 2.123 61 D HA -0.163 4.475 4.640 -0.003 0.000 0.196 61 D C 1.730 178.050 176.300 0.033 0.000 0.992 61 D CA 1.312 55.326 54.000 0.025 0.000 0.833 61 D CB -0.096 40.713 40.800 0.014 0.000 0.954 61 D HN 0.388 8.758 8.370 -0.000 0.000 0.455 62 E N 0.393 120.608 120.200 0.025 0.000 2.077 62 E HA -0.118 4.230 4.350 -0.003 0.000 0.193 62 E C 2.114 178.734 176.600 0.034 0.000 0.989 62 E CA 1.001 57.414 56.400 0.021 0.000 0.800 62 E CB -0.063 29.644 29.700 0.010 0.000 0.746 62 E HN 0.206 8.566 8.360 -0.000 0.000 0.452 63 A N 1.417 124.265 122.820 0.046 0.000 1.908 63 A HA -0.258 4.060 4.320 -0.003 0.000 0.218 63 A C 1.909 179.573 177.584 0.134 0.000 1.181 63 A CA 1.623 53.704 52.037 0.073 0.000 0.627 63 A CB -0.437 18.600 19.000 0.062 0.000 0.818 63 A HN 0.178 8.328 8.150 -0.000 0.000 0.445 64 E N -0.635 119.643 120.200 0.130 0.000 2.150 64 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 64 E C 2.029 178.758 176.600 0.215 0.000 0.985 64 E CA 1.154 57.684 56.400 0.216 0.000 0.814 64 E CB -0.090 29.697 29.700 0.145 0.000 0.752 64 E HN 0.676 9.036 8.360 -0.000 0.000 0.466 65 K N 1.162 121.636 120.400 0.123 0.000 2.002 65 K HA -0.145 4.173 4.320 -0.003 0.000 0.209 65 K C 2.089 178.754 176.600 0.109 0.000 1.048 65 K CA 1.038 57.378 56.287 0.089 0.000 0.930 65 K CB -0.049 32.476 32.500 0.042 0.000 0.714 65 K HN 0.056 8.306 8.250 -0.000 0.000 0.438 66 L N 0.168 121.444 121.223 0.088 0.000 2.046 66 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 66 L C 2.465 179.489 176.870 0.257 0.000 1.077 66 L CA 1.054 55.928 54.840 0.057 0.000 0.747 66 L CB -0.572 41.390 42.059 -0.163 0.000 0.896 66 L HN 0.233 8.463 8.230 -0.000 0.000 0.432 67 F N 1.446 121.498 119.950 0.169 0.000 2.095 67 F HA -0.235 4.290 4.527 -0.003 0.000 0.298 67 F C 2.457 178.445 175.800 0.313 0.000 1.104 67 F CA 1.563 59.733 58.000 0.283 0.000 1.232 67 F CB -0.574 38.575 39.000 0.248 0.000 0.987 67 F HN 0.118 8.418 8.300 -0.000 0.000 0.475 68 N N 0.257 119.066 118.700 0.181 0.000 2.104 68 N HA -0.211 4.528 4.740 -0.003 0.000 0.190 68 N C 1.819 177.391 175.510 0.103 0.000 1.024 68 N CA 1.669 54.804 53.050 0.141 0.000 0.853 68 N CB -0.358 38.196 38.487 0.112 0.000 1.008 68 N HN 0.552 8.932 8.380 -0.000 0.000 0.424 69 Q N 0.488 120.353 119.800 0.108 0.000 2.084 69 Q HA -0.120 4.218 4.340 -0.003 0.000 0.202 69 Q C 1.163 177.215 176.000 0.087 0.000 0.978 69 Q CA 1.072 56.927 55.803 0.086 0.000 0.844 69 Q CB 0.014 28.800 28.738 0.081 0.000 0.898 69 Q HN 0.314 8.584 8.270 -0.000 0.000 0.426 70 D N -0.052 120.437 120.400 0.147 0.000 2.117 70 D HA -0.108 4.530 4.640 -0.003 0.000 0.198 70 D C 2.011 178.396 176.300 0.142 0.000 0.982 70 D CA 0.841 54.926 54.000 0.141 0.000 0.828 70 D CB -0.126 40.826 40.800 0.253 0.000 0.967 70 D HN 0.040 8.410 8.370 -0.000 0.000 0.464 71 V N 1.313 121.273 119.914 0.077 0.000 2.295 71 V HA -0.223 3.895 4.120 -0.003 0.000 0.246 71 V C 2.215 178.266 176.094 -0.072 0.000 1.049 71 V CA 1.731 63.966 62.300 -0.109 0.000 1.024 71 V CB -0.452 30.973 31.823 -0.664 0.000 0.648 71 V HN 0.099 8.289 8.190 -0.000 0.000 0.447 72 D N 0.412 120.795 120.400 -0.028 0.000 2.133 72 D HA -0.213 4.426 4.640 -0.003 0.000 0.192 72 D C 2.150 178.441 176.300 -0.015 0.000 1.001 72 D CA 1.948 55.947 54.000 -0.001 0.000 0.844 72 D CB -0.154 40.664 40.800 0.031 0.000 0.944 72 D HN 0.394 8.764 8.370 -0.000 0.000 0.447 73 A N 0.475 123.291 122.820 -0.007 0.000 1.933 73 A HA 0.017 4.336 4.320 -0.003 0.000 0.218 73 A C 2.387 179.946 177.584 -0.042 0.000 1.175 73 A CA 2.420 54.443 52.037 -0.023 0.000 0.628 73 A CB -0.841 18.146 19.000 -0.022 0.000 0.814 73 A HN 0.316 8.466 8.150 -0.000 0.000 0.444 74 A N -0.537 122.266 122.820 -0.028 0.000 1.877 74 A HA 0.013 4.331 4.320 -0.003 0.000 0.216 74 A C 2.236 179.771 177.584 -0.082 0.000 1.186 74 A CA 1.787 53.806 52.037 -0.031 0.000 0.620 74 A CB -0.934 18.097 19.000 0.052 0.000 0.822 74 A HN 0.381 8.530 8.150 -0.000 0.000 0.443 75 V N 0.245 120.103 119.914 -0.094 0.000 2.295 75 V HA -0.225 3.893 4.120 -0.003 0.000 0.246 75 V C 2.719 178.703 176.094 -0.183 0.000 1.049 75 V CA 2.006 64.204 62.300 -0.169 0.000 1.024 75 V CB -0.822 30.940 31.823 -0.102 0.000 0.648 75 V HN 0.432 8.622 8.190 -0.000 0.000 0.447 76 R N 0.674 121.111 120.500 -0.105 0.000 2.096 76 R HA -0.084 4.254 4.340 -0.003 0.000 0.235 76 R C 2.431 178.675 176.300 -0.093 0.000 1.127 76 R CA 1.422 57.471 56.100 -0.086 0.000 0.968 76 R CB -1.521 28.751 30.300 -0.048 0.000 0.861 76 R HN 0.576 8.846 8.270 -0.000 0.000 0.440 77 G N 1.185 109.930 108.800 -0.091 0.000 2.446 77 G HA2 -0.231 3.728 3.960 -0.003 0.000 0.217 77 G HA3 -0.231 3.728 3.960 -0.003 0.000 0.217 77 G C 1.648 176.485 174.900 -0.104 0.000 1.168 77 G CA 0.679 45.729 45.100 -0.084 0.000 0.771 77 G HN 0.251 8.541 8.290 -0.000 0.000 0.551 78 I N 0.436 120.910 120.570 -0.159 0.000 2.163 78 I HA -0.162 4.007 4.170 -0.003 0.000 0.243 78 I C 2.693 178.697 176.117 -0.187 0.000 1.085 78 I CA 0.863 62.041 61.300 -0.204 0.000 1.347 78 I CB -0.204 37.565 38.000 -0.385 0.000 1.044 78 I HN 0.121 8.331 8.210 -0.000 0.000 0.408 79 L N -0.114 120.980 121.223 -0.215 0.000 2.201 79 L HA -0.153 4.186 4.340 -0.003 0.000 0.212 79 L C 2.467 179.296 176.870 -0.067 0.000 1.105 79 L CA 1.112 55.871 54.840 -0.134 0.000 0.775 79 L CB -0.501 41.487 42.059 -0.117 0.000 0.913 79 L HN 0.182 8.412 8.230 -0.000 0.000 0.440 80 R N -0.419 120.042 120.500 -0.065 0.000 2.297 80 R HA 0.032 4.370 4.340 -0.003 0.000 0.197 80 R C 0.671 176.953 176.300 -0.032 0.000 0.943 80 R CA -0.072 56.004 56.100 -0.040 0.000 1.038 80 R CB 0.034 30.311 30.300 -0.038 0.000 0.957 80 R HN 0.244 8.514 8.270 -0.000 0.000 0.484 81 N N 0.328 119.005 118.700 -0.037 0.000 2.422 81 N HA 0.088 4.826 4.740 -0.003 0.000 0.266 81 N C 0.361 175.864 175.510 -0.011 0.000 1.007 81 N CA 0.062 53.097 53.050 -0.024 0.000 0.941 81 N CB 1.771 40.241 38.487 -0.029 0.000 1.115 81 N HN 0.003 8.383 8.380 -0.000 0.000 0.492 82 A N 3.348 126.165 122.820 -0.004 0.000 2.024 82 A HA -0.144 4.174 4.320 -0.003 0.000 0.220 82 A C 2.092 179.682 177.584 0.009 0.000 1.164 82 A CA 1.387 53.425 52.037 0.003 0.000 0.643 82 A CB 0.033 19.034 19.000 0.002 0.000 0.806 82 A HN 0.644 8.794 8.150 -0.000 0.000 0.451 83 K N -0.839 119.567 120.400 0.009 0.000 2.166 83 K HA 0.263 4.582 4.320 -0.003 0.000 0.201 83 K C 1.900 178.515 176.600 0.024 0.000 1.052 83 K CA 0.965 57.262 56.287 0.016 0.000 0.969 83 K CB -0.594 31.915 32.500 0.016 0.000 0.761 83 K HN 0.626 8.876 8.250 -0.000 0.000 0.459 84 L N 0.559 121.794 121.223 0.019 0.000 2.202 84 L HA 0.136 4.475 4.340 -0.003 0.000 0.205 84 L C 2.673 179.581 176.870 0.062 0.000 1.083 84 L CA 1.041 55.900 54.840 0.032 0.000 0.790 84 L CB -0.355 41.704 42.059 0.000 0.000 0.942 84 L HN 0.191 8.421 8.230 -0.000 0.000 0.452 85 K N 0.747 121.169 120.400 0.037 0.000 2.032 85 K HA -0.171 4.147 4.320 -0.003 0.000 0.209 85 K C -0.554 176.118 176.600 0.120 0.000 1.048 85 K CA 1.625 57.952 56.287 0.066 0.000 0.927 85 K CB -0.736 31.782 32.500 0.030 0.000 0.712 85 K HN 0.160 8.410 8.250 -0.000 0.000 0.441 86 P HA -0.124 4.296 4.420 -0.000 0.000 0.217 86 P C 1.476 178.829 177.300 0.088 0.000 1.150 86 P CA 1.007 64.150 63.100 0.072 0.000 0.832 86 P CB -0.004 31.722 31.700 0.044 0.000 0.787 87 V N -1.110 118.862 119.914 0.097 0.000 2.307 87 V HA -0.258 3.861 4.120 -0.003 0.000 0.245 87 V C 2.470 178.658 176.094 0.157 0.000 1.045 87 V CA 1.693 64.056 62.300 0.105 0.000 1.024 87 V CB -1.530 30.345 31.823 0.087 0.000 0.651 87 V HN -0.012 8.178 8.190 -0.000 0.000 0.449 88 Y N 1.558 121.890 120.300 0.053 0.000 2.114 88 Y HA -0.288 4.260 4.550 -0.003 0.000 0.282 88 Y C 2.373 178.306 175.900 0.054 0.000 1.165 88 Y CA 2.215 60.350 58.100 0.058 0.000 1.148 88 Y CB -0.336 38.148 38.460 0.039 0.000 0.972 88 Y HN 0.300 8.580 8.280 -0.000 0.000 0.504 89 D N -0.873 119.628 120.400 0.169 0.000 2.219 89 D HA -0.148 4.490 4.640 -0.003 0.000 0.205 89 D C 2.386 178.696 176.300 0.017 0.000 0.970 89 D CA 1.482 55.526 54.000 0.074 0.000 0.851 89 D CB -0.402 40.464 40.800 0.109 0.000 0.943 89 D HN 0.496 8.866 8.370 -0.000 0.000 0.488 90 S N -0.610 115.114 115.700 0.040 0.000 2.489 90 S HA -0.004 4.464 4.470 -0.003 0.000 0.228 90 S C 1.011 175.644 174.600 0.056 0.000 0.995 90 S CA -0.017 58.209 58.200 0.043 0.000 0.934 90 S CB -0.136 63.096 63.200 0.052 0.000 0.771 90 S HN 0.091 8.401 8.310 -0.000 0.000 0.522 91 L N 2.909 124.144 121.223 0.020 0.000 2.399 91 L HA 0.378 4.716 4.340 -0.003 0.000 0.265 91 L C 0.520 177.353 176.870 -0.061 0.000 1.089 91 L CA -0.959 53.900 54.840 0.032 0.000 0.802 91 L CB 0.590 42.657 42.059 0.013 0.000 1.180 91 L HN 0.376 8.606 8.230 -0.000 0.000 0.454 92 D N 1.172 121.540 120.400 -0.054 0.000 2.371 92 D HA 0.059 4.697 4.640 -0.003 0.000 0.242 92 D C 0.779 176.978 176.300 -0.168 0.000 1.218 92 D CA -0.105 53.833 54.000 -0.103 0.000 0.945 92 D CB 1.433 42.169 40.800 -0.107 0.000 1.137 92 D HN 0.582 8.952 8.370 -0.000 0.000 0.464 93 A N 1.017 123.751 122.820 -0.144 0.000 1.940 93 A HA -0.124 4.195 4.320 -0.003 0.000 0.219 93 A C 2.340 179.813 177.584 -0.184 0.000 1.176 93 A CA 1.538 53.496 52.037 -0.132 0.000 0.631 93 A CB -0.817 18.155 19.000 -0.047 0.000 0.814 93 A HN 0.454 8.604 8.150 -0.000 0.000 0.446 94 V N -0.234 119.501 119.914 -0.299 0.000 2.323 94 V HA -0.222 3.896 4.120 -0.003 0.000 0.244 94 V C 2.589 178.336 176.094 -0.577 0.000 1.041 94 V CA 2.110 64.042 62.300 -0.614 0.000 1.025 94 V CB -0.778 30.538 31.823 -0.845 0.000 0.656 94 V HN 0.521 8.711 8.190 -0.000 0.000 0.451 95 R N -0.277 119.966 120.500 -0.428 0.000 2.115 95 R HA -0.076 4.262 4.340 -0.003 0.000 0.230 95 R C 2.523 178.683 176.300 -0.233 0.000 1.111 95 R CA 1.064 56.951 56.100 -0.355 0.000 0.976 95 R CB -0.320 29.867 30.300 -0.188 0.000 0.870 95 R HN 0.475 8.745 8.270 -0.000 0.000 0.445 96 R N 0.463 120.841 120.500 -0.204 0.000 2.103 96 R HA -0.141 4.197 4.340 -0.003 0.000 0.242 96 R C 2.345 178.622 176.300 -0.038 0.000 1.142 96 R CA 1.575 57.575 56.100 -0.166 0.000 0.960 96 R CB -0.437 29.611 30.300 -0.419 0.000 0.858 96 R HN 0.209 8.479 8.270 -0.000 0.000 0.439 97 A N 1.186 123.939 122.820 -0.113 0.000 1.908 97 A HA -0.157 4.161 4.320 -0.003 0.000 0.218 97 A C 2.377 179.873 177.584 -0.147 0.000 1.181 97 A CA 1.776 53.777 52.037 -0.059 0.000 0.627 97 A CB -0.647 18.391 19.000 0.063 0.000 0.818 97 A HN 0.428 8.578 8.150 -0.000 0.000 0.445 98 A N -0.735 121.859 122.820 -0.378 0.000 1.902 98 A HA -0.036 4.282 4.320 -0.003 0.000 0.217 98 A C 2.122 179.520 177.584 -0.311 0.000 1.181 98 A CA 1.737 53.418 52.037 -0.593 0.000 0.623 98 A CB -0.554 17.523 19.000 -1.539 0.000 0.818 98 A HN 0.603 8.753 8.150 -0.000 0.000 0.443 99 L N -0.096 121.094 121.223 -0.054 0.000 2.056 99 L HA -0.059 4.279 4.340 -0.003 0.000 0.207 99 L C 2.225 179.159 176.870 0.107 0.000 1.078 99 L CA 1.580 56.563 54.840 0.238 0.000 0.749 99 L CB -0.419 41.853 42.059 0.355 0.000 0.901 99 L HN 0.437 8.667 8.230 -0.000 0.000 0.433 100 I N -0.363 120.263 120.570 0.093 0.000 2.226 100 I HA -0.314 3.855 4.170 -0.003 0.000 0.245 100 I C 2.385 178.537 176.117 0.058 0.000 1.100 100 I CA 1.387 62.722 61.300 0.058 0.000 1.374 100 I CB -0.618 37.402 38.000 0.034 0.000 1.057 100 I HN 0.429 8.639 8.210 -0.000 0.000 0.413 101 N N 1.358 120.073 118.700 0.024 0.000 2.069 101 N HA -0.202 4.536 4.740 -0.003 0.000 0.191 101 N C 1.964 177.540 175.510 0.110 0.000 1.031 101 N CA 1.803 54.887 53.050 0.057 0.000 0.852 101 N CB -0.114 38.398 38.487 0.041 0.000 1.018 101 N HN 0.283 8.663 8.380 -0.000 0.000 0.423 102 M N -0.001 119.610 119.600 0.018 0.000 2.080 102 M HA -0.152 4.326 4.480 -0.003 0.000 0.260 102 M C 2.243 178.488 176.300 -0.092 0.000 1.068 102 M CA 1.252 56.462 55.300 -0.150 0.000 1.109 102 M CB -0.287 32.099 32.600 -0.356 0.000 1.342 102 M HN -0.043 8.247 8.290 -0.000 0.000 0.405 103 V N -0.230 119.668 119.914 -0.028 0.000 2.427 103 V HA -0.261 3.857 4.120 -0.003 0.000 0.248 103 V C 2.090 178.210 176.094 0.045 0.000 1.051 103 V CA 1.751 64.042 62.300 -0.016 0.000 1.048 103 V CB -0.772 31.040 31.823 -0.018 0.000 0.666 103 V HN 0.367 8.557 8.190 -0.000 0.000 0.456 104 F N 0.578 120.511 119.950 -0.029 0.000 2.126 104 F HA -0.270 4.257 4.527 -0.001 0.000 0.299 104 F C 2.597 178.419 175.800 0.036 0.000 1.096 104 F CA 2.416 60.423 58.000 0.011 0.000 1.255 104 F CB -0.053 38.970 39.000 0.038 0.000 0.997 104 F HN 0.122 8.422 8.300 -0.000 0.000 0.479 105 Q N 0.013 119.989 119.800 0.293 0.000 2.096 105 Q HA -0.157 4.181 4.340 -0.003 0.000 0.197 105 Q C 1.857 177.914 176.000 0.096 0.000 0.964 105 Q CA 1.824 57.766 55.803 0.231 0.000 0.838 105 Q CB 0.003 28.904 28.738 0.272 0.000 0.906 105 Q HN 0.645 8.915 8.270 -0.000 0.000 0.444 106 M N -2.962 116.652 119.600 0.023 0.000 2.300 106 M HA 0.438 4.916 4.480 -0.003 0.000 0.313 106 M C 0.328 176.619 176.300 -0.015 0.000 0.988 106 M CA 0.332 55.639 55.300 0.011 0.000 1.012 106 M CB 1.667 34.259 32.600 -0.014 0.000 1.586 106 M HN 0.067 8.357 8.290 -0.000 0.000 0.562 107 G N 1.935 110.710 108.800 -0.042 0.000 2.712 107 G HA2 -0.206 3.753 3.960 -0.003 0.000 0.686 107 G HA3 -0.206 3.753 3.960 -0.003 0.000 0.686 107 G C -0.069 174.806 174.900 -0.042 0.000 1.321 107 G CA 0.067 45.136 45.100 -0.052 0.000 0.813 107 G HN 0.575 8.865 8.290 -0.000 0.000 0.599 108 E N -0.414 119.759 120.200 -0.045 0.000 2.058 108 E HA -0.177 4.171 4.350 -0.003 0.000 0.194 108 E C 2.458 179.048 176.600 -0.018 0.000 0.997 108 E CA 2.231 58.608 56.400 -0.038 0.000 0.801 108 E CB -0.220 29.454 29.700 -0.043 0.000 0.746 108 E HN 0.629 8.989 8.360 -0.000 0.000 0.450 109 T N -0.176 114.371 114.554 -0.012 0.000 2.708 109 T HA -0.101 4.248 4.350 -0.003 0.000 0.266 109 T C 1.726 176.444 174.700 0.032 0.000 1.037 109 T CA 1.205 63.308 62.100 0.005 0.000 1.146 109 T CB -0.640 68.227 68.868 -0.001 0.000 0.865 109 T HN 0.421 8.661 8.240 -0.000 0.000 0.435 110 G N 1.091 109.914 108.800 0.038 0.000 2.440 110 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.218 110 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.218 110 G C 1.689 176.690 174.900 0.168 0.000 1.154 110 G CA 1.004 46.158 45.100 0.091 0.000 0.767 110 G HN 0.449 8.739 8.290 -0.000 0.000 0.552 111 V N 1.455 121.401 119.914 0.054 0.000 2.379 111 V HA -0.044 4.075 4.120 -0.003 0.000 0.245 111 V C 3.282 179.436 176.094 0.100 0.000 1.044 111 V CA 1.770 64.064 62.300 -0.010 0.000 1.036 111 V CB -0.828 30.902 31.823 -0.156 0.000 0.664 111 V HN 0.452 8.642 8.190 -0.000 0.000 0.453 112 A N 0.719 123.575 122.820 0.061 0.000 2.070 112 A HA -0.068 4.251 4.320 -0.003 0.000 0.220 112 A C 2.290 179.925 177.584 0.085 0.000 1.159 112 A CA 1.661 53.731 52.037 0.056 0.000 0.656 112 A CB -0.937 18.078 19.000 0.025 0.000 0.800 112 A HN 0.553 8.703 8.150 -0.000 0.000 0.453 113 G N -1.697 107.173 108.800 0.117 0.000 2.534 113 G HA2 0.009 3.967 3.960 -0.003 0.000 0.217 113 G HA3 0.009 3.967 3.960 -0.003 0.000 0.217 113 G C 0.537 175.484 174.900 0.078 0.000 1.128 113 G CA 0.024 45.173 45.100 0.081 0.000 0.784 113 G HN 0.394 8.684 8.290 -0.000 0.000 0.542 114 F N 2.622 122.554 119.950 -0.031 0.000 2.600 114 F HA 0.120 4.645 4.527 -0.003 0.000 0.369 114 F C 2.131 177.911 175.800 -0.033 0.000 1.164 114 F CA 0.113 58.094 58.000 -0.031 0.000 1.375 114 F CB -0.765 38.200 39.000 -0.058 0.000 1.633 114 F HN -0.041 8.259 8.300 -0.000 0.000 0.624 115 T N -0.817 113.780 114.554 0.072 0.000 2.665 115 T HA -0.238 4.110 4.350 -0.003 0.000 0.268 115 T C 2.029 176.746 174.700 0.028 0.000 1.035 115 T CA 1.688 63.812 62.100 0.040 0.000 1.151 115 T CB -0.076 68.799 68.868 0.010 0.000 0.862 115 T HN 0.356 8.596 8.240 -0.000 0.000 0.438 116 N N 0.904 119.614 118.700 0.017 0.000 2.171 116 N HA 0.009 4.748 4.740 -0.003 0.000 0.184 116 N C 2.236 177.756 175.510 0.018 0.000 1.021 116 N CA 0.905 53.958 53.050 0.006 0.000 0.854 116 N CB -0.482 38.000 38.487 -0.008 0.000 0.994 116 N HN 0.281 8.661 8.380 -0.000 0.000 0.426 117 S N 1.607 117.344 115.700 0.062 0.000 2.359 117 S HA -0.016 4.452 4.470 -0.003 0.000 0.224 117 S C 2.179 176.771 174.600 -0.013 0.000 1.035 117 S CA 0.745 58.980 58.200 0.058 0.000 1.018 117 S CB -0.358 62.953 63.200 0.185 0.000 0.876 117 S HN 0.238 8.548 8.310 -0.000 0.000 0.448 118 L N 1.039 122.268 121.223 0.010 0.000 2.042 118 L HA -0.130 4.209 4.340 -0.003 0.000 0.210 118 L C 2.763 179.618 176.870 -0.024 0.000 1.076 118 L CA 1.368 56.197 54.840 -0.019 0.000 0.749 118 L CB -0.470 41.598 42.059 0.015 0.000 0.893 118 L HN 0.267 8.497 8.230 -0.000 0.000 0.432 119 R N 0.364 120.853 120.500 -0.019 0.000 2.073 119 R HA -0.173 4.165 4.340 -0.003 0.000 0.234 119 R C 2.344 178.606 176.300 -0.063 0.000 1.134 119 R CA 1.601 57.681 56.100 -0.034 0.000 0.952 119 R CB -0.173 30.111 30.300 -0.027 0.000 0.850 119 R HN 0.279 8.549 8.270 -0.000 0.000 0.433 120 M N 0.442 120.004 119.600 -0.064 0.000 2.159 120 M HA -0.172 4.306 4.480 -0.003 0.000 0.263 120 M C 2.208 178.418 176.300 -0.151 0.000 1.063 120 M CA 1.486 56.728 55.300 -0.098 0.000 1.110 120 M CB -0.144 32.418 32.600 -0.064 0.000 1.374 120 M HN 0.209 8.499 8.290 -0.000 0.000 0.411 121 L N -0.472 120.692 121.223 -0.099 0.000 2.056 121 L HA -0.212 4.127 4.340 -0.003 0.000 0.207 121 L C 2.614 179.425 176.870 -0.100 0.000 1.078 121 L CA 1.312 56.124 54.840 -0.047 0.000 0.749 121 L CB -0.595 41.456 42.059 -0.014 0.000 0.901 121 L HN 0.348 8.578 8.230 -0.000 0.000 0.433 122 Q N 0.044 119.802 119.800 -0.070 0.000 2.170 122 Q HA -0.250 4.088 4.340 -0.003 0.000 0.203 122 Q C 2.064 177.985 176.000 -0.132 0.000 0.976 122 Q CA 1.511 57.279 55.803 -0.059 0.000 0.858 122 Q CB 0.078 28.797 28.738 -0.030 0.000 0.907 122 Q HN 0.503 8.773 8.270 -0.000 0.000 0.433 123 Q N -0.102 119.587 119.800 -0.186 0.000 2.472 123 Q HA -0.009 4.330 4.340 -0.003 0.000 0.208 123 Q C -0.329 175.434 176.000 -0.395 0.000 0.958 123 Q CA 0.441 56.109 55.803 -0.225 0.000 0.932 123 Q CB 0.362 28.992 28.738 -0.180 0.000 1.007 123 Q HN 0.221 8.491 8.270 -0.000 0.000 0.508 124 K N 0.344 120.334 120.400 -0.683 0.000 3.129 124 K HA -0.202 4.116 4.320 -0.003 0.000 0.273 124 K C -0.776 175.055 176.600 -1.281 0.000 1.123 124 K CA 0.491 55.900 56.287 -1.463 0.000 0.800 124 K CB -1.315 30.636 32.500 -0.915 0.000 1.238 124 K HN 0.268 8.518 8.250 -0.000 0.000 0.492 125 R N 0.322 120.381 120.500 -0.735 0.000 3.235 125 R HA 0.077 4.415 4.340 -0.003 0.000 0.232 125 R C 0.660 176.826 176.300 -0.224 0.000 1.475 125 R CA -0.224 55.636 56.100 -0.400 0.000 1.405 125 R CB -0.174 29.998 30.300 -0.213 0.000 1.266 125 R HN 0.301 8.571 8.270 -0.000 0.000 0.650 126 W N 0.663 121.967 121.300 0.006 0.000 2.381 126 W HA -0.126 4.534 4.660 0.000 0.000 0.301 126 W C 1.248 177.781 176.519 0.024 0.000 1.205 126 W CA 0.260 57.617 57.345 0.020 0.000 1.285 126 W CB 0.093 29.573 29.460 0.033 0.000 1.133 126 W HN 0.396 8.576 8.180 -0.000 0.000 0.521 127 D N 0.249 120.786 120.400 0.229 0.000 2.117 127 D HA -0.142 4.497 4.640 -0.003 0.000 0.198 127 D C 1.791 178.144 176.300 0.089 0.000 0.982 127 D CA 1.370 55.454 54.000 0.140 0.000 0.828 127 D CB -0.409 40.449 40.800 0.097 0.000 0.967 127 D HN 0.234 8.604 8.370 -0.000 0.000 0.464 128 E N 0.464 120.696 120.200 0.053 0.000 2.051 128 E HA -0.123 4.225 4.350 -0.003 0.000 0.192 128 E C 2.110 178.730 176.600 0.032 0.000 0.991 128 E CA 0.983 57.397 56.400 0.022 0.000 0.799 128 E CB -0.085 29.608 29.700 -0.013 0.000 0.748 128 E HN 0.197 8.557 8.360 -0.000 0.000 0.449 129 A N 1.593 124.441 122.820 0.046 0.000 1.883 129 A HA -0.212 4.106 4.320 -0.003 0.000 0.217 129 A C 2.412 180.046 177.584 0.082 0.000 1.186 129 A CA 1.949 54.016 52.037 0.050 0.000 0.624 129 A CB -0.807 18.230 19.000 0.060 0.000 0.822 129 A HN 0.311 8.461 8.150 -0.000 0.000 0.444 130 A N -0.694 122.200 122.820 0.124 0.000 1.902 130 A HA -0.022 4.296 4.320 -0.003 0.000 0.217 130 A C 2.250 179.876 177.584 0.069 0.000 1.181 130 A CA 1.865 53.982 52.037 0.133 0.000 0.623 130 A CB -1.005 18.081 19.000 0.144 0.000 0.818 130 A HN 0.427 8.577 8.150 -0.000 0.000 0.443 131 V N 1.149 121.087 119.914 0.040 0.000 2.343 131 V HA -0.278 3.840 4.120 -0.003 0.000 0.247 131 V C 2.513 178.604 176.094 -0.005 0.000 1.051 131 V CA 2.199 64.496 62.300 -0.006 0.000 1.036 131 V CB -0.929 30.892 31.823 -0.003 0.000 0.654 131 V HN 0.755 8.945 8.190 -0.000 0.000 0.451 132 N N 0.103 118.820 118.700 0.029 0.000 2.188 132 N HA -0.117 4.621 4.740 -0.003 0.000 0.184 132 N C 1.898 177.475 175.510 0.112 0.000 1.018 132 N CA 1.290 54.366 53.050 0.044 0.000 0.858 132 N CB -0.048 38.464 38.487 0.041 0.000 0.989 132 N HN 0.426 8.806 8.380 -0.000 0.000 0.426 133 L N 0.840 122.171 121.223 0.180 0.000 2.131 133 L HA -0.115 4.223 4.340 -0.003 0.000 0.210 133 L C 2.444 179.539 176.870 0.375 0.000 1.092 133 L CA 1.204 56.275 54.840 0.385 0.000 0.759 133 L CB -0.322 41.978 42.059 0.401 0.000 0.903 133 L HN 0.177 8.407 8.230 -0.000 0.000 0.435 134 A N -0.562 122.290 122.820 0.052 0.000 2.167 134 A HA -0.075 4.243 4.320 -0.003 0.000 0.214 134 A C 1.243 178.705 177.584 -0.203 0.000 1.151 134 A CA 0.558 52.392 52.037 -0.339 0.000 0.735 134 A CB -0.240 18.272 19.000 -0.813 0.000 0.802 134 A HN 0.259 8.409 8.150 -0.000 0.000 0.467 135 K N 1.877 122.258 120.400 -0.032 0.000 2.502 135 K HA 0.244 4.562 4.320 -0.003 0.000 0.244 135 K C -0.596 176.038 176.600 0.057 0.000 1.249 135 K CA 0.230 56.517 56.287 -0.000 0.000 1.193 135 K CB -0.161 32.329 32.500 -0.017 0.000 1.674 135 K HN 0.471 8.721 8.250 -0.000 0.000 0.302 136 S N -1.038 114.752 115.700 0.150 0.000 2.537 136 S HA 0.274 4.743 4.470 -0.003 0.000 0.270 136 S C 0.538 175.291 174.600 0.254 0.000 1.142 136 S CA -1.179 57.141 58.200 0.199 0.000 0.870 136 S CB 2.020 65.484 63.200 0.440 0.000 1.112 136 S HN 0.492 8.802 8.310 -0.000 0.000 0.466 137 R N 0.199 120.820 120.500 0.203 0.000 2.096 137 R HA -0.160 4.178 4.340 -0.003 0.000 0.240 137 R C 1.863 178.344 176.300 0.302 0.000 1.139 137 R CA 2.353 58.576 56.100 0.205 0.000 0.952 137 R CB -0.536 29.860 30.300 0.159 0.000 0.854 137 R HN 0.802 9.072 8.270 -0.000 0.000 0.436 138 W N 0.685 122.115 121.300 0.217 0.000 2.290 138 W HA -0.347 4.312 4.660 -0.002 0.000 0.328 138 W C 1.968 178.616 176.519 0.214 0.000 1.272 138 W CA 2.162 59.653 57.345 0.243 0.000 1.262 138 W CB -1.188 28.499 29.460 0.378 0.000 1.151 138 W HN 0.251 8.431 8.180 -0.000 0.000 0.473 139 Y N 1.398 121.682 120.300 -0.028 0.000 2.145 139 Y HA -0.252 4.296 4.550 -0.003 0.000 0.286 139 Y C 2.276 178.078 175.900 -0.162 0.000 1.145 139 Y CA 2.796 60.706 58.100 -0.317 0.000 1.148 139 Y CB -1.026 37.352 38.460 -0.136 0.000 0.981 139 Y HN 0.056 8.336 8.280 -0.000 0.000 0.507 140 N N -0.596 118.158 118.700 0.090 0.000 2.188 140 N HA -0.177 4.561 4.740 -0.003 0.000 0.184 140 N C 1.649 177.114 175.510 -0.075 0.000 1.018 140 N CA 1.415 54.474 53.050 0.015 0.000 0.858 140 N CB -0.065 38.486 38.487 0.107 0.000 0.989 140 N HN 0.387 8.767 8.380 -0.000 0.000 0.426 141 Q N -0.508 119.272 119.800 -0.034 0.000 2.212 141 Q HA 0.039 4.378 4.340 -0.003 0.000 0.199 141 Q C 0.474 176.423 176.000 -0.084 0.000 0.950 141 Q CA 1.029 56.814 55.803 -0.030 0.000 0.863 141 Q CB 0.036 28.799 28.738 0.042 0.000 0.944 141 Q HN 0.426 8.696 8.270 -0.000 0.000 0.465 142 T N -1.628 112.829 114.554 -0.162 0.000 3.401 142 T HA 0.287 4.635 4.350 -0.003 0.000 0.341 142 T C -2.262 172.191 174.700 -0.412 0.000 1.674 142 T CA -1.553 60.426 62.100 -0.202 0.000 1.600 142 T CB 1.344 70.169 68.868 -0.072 0.000 0.974 142 T HN -0.090 8.150 8.240 -0.000 0.000 0.672 143 P HA -0.041 4.379 4.420 -0.000 0.000 0.219 143 P C 1.054 178.054 177.300 -0.499 0.000 1.150 143 P CA 0.885 63.528 63.100 -0.761 0.000 0.814 143 P CB 0.281 31.571 31.700 -0.683 0.000 0.787 144 N N -0.095 118.428 118.700 -0.296 0.000 2.171 144 N HA -0.090 4.649 4.740 -0.003 0.000 0.184 144 N C 2.020 177.428 175.510 -0.170 0.000 1.021 144 N CA 0.772 53.703 53.050 -0.197 0.000 0.854 144 N CB -0.760 37.644 38.487 -0.137 0.000 0.994 144 N HN 0.140 8.520 8.380 -0.000 0.000 0.426 145 R N 0.817 121.229 120.500 -0.147 0.000 2.073 145 R HA -0.015 4.324 4.340 -0.003 0.000 0.234 145 R C 1.949 178.200 176.300 -0.081 0.000 1.134 145 R CA 1.419 57.484 56.100 -0.058 0.000 0.952 145 R CB -0.223 30.099 30.300 0.037 0.000 0.850 145 R HN 0.168 8.438 8.270 -0.000 0.000 0.433 146 A N 1.286 123.895 122.820 -0.351 0.000 1.902 146 A HA -0.188 4.130 4.320 -0.003 0.000 0.217 146 A C 2.002 179.476 177.584 -0.184 0.000 1.181 146 A CA 1.651 53.298 52.037 -0.650 0.000 0.623 146 A CB -0.355 17.847 19.000 -1.329 0.000 0.818 146 A HN 0.347 8.497 8.150 -0.000 0.000 0.443 147 K N -0.661 119.666 120.400 -0.122 0.000 2.063 147 K HA -0.146 4.172 4.320 -0.003 0.000 0.208 147 K C 2.321 178.930 176.600 0.016 0.000 1.048 147 K CA 1.536 57.837 56.287 0.024 0.000 0.928 147 K CB -0.195 32.300 32.500 -0.009 0.000 0.713 147 K HN 0.408 8.658 8.250 -0.000 0.000 0.442 148 R N 0.336 120.807 120.500 -0.048 0.000 2.075 148 R HA -0.088 4.250 4.340 -0.003 0.000 0.232 148 R C 2.316 178.679 176.300 0.105 0.000 1.126 148 R CA 1.196 57.233 56.100 -0.104 0.000 0.963 148 R CB -0.331 29.734 30.300 -0.392 0.000 0.858 148 R HN 0.020 8.290 8.270 -0.000 0.000 0.435 149 V N 1.232 121.277 119.914 0.219 0.000 2.379 149 V HA -0.199 3.919 4.120 -0.003 0.000 0.245 149 V C 2.231 178.484 176.094 0.266 0.000 1.044 149 V CA 1.549 64.021 62.300 0.286 0.000 1.036 149 V CB -0.309 31.810 31.823 0.493 0.000 0.664 149 V HN 0.258 8.448 8.190 -0.000 0.000 0.453 150 I N -0.054 120.734 120.570 0.363 0.000 2.226 150 I HA -0.241 3.928 4.170 -0.003 0.000 0.245 150 I C 2.548 178.812 176.117 0.245 0.000 1.100 150 I CA 1.775 63.315 61.300 0.400 0.000 1.374 150 I CB -0.618 37.569 38.000 0.313 0.000 1.057 150 I HN 0.294 8.504 8.210 -0.000 0.000 0.413 151 T N 0.168 114.805 114.554 0.140 0.000 2.759 151 T HA -0.185 4.164 4.350 -0.003 0.000 0.269 151 T C 1.872 176.584 174.700 0.019 0.000 1.042 151 T CA 2.093 64.236 62.100 0.071 0.000 1.140 151 T CB -0.342 68.549 68.868 0.037 0.000 0.864 151 T HN 0.413 8.653 8.240 -0.000 0.000 0.455 152 T N 1.552 116.104 114.554 -0.003 0.000 2.777 152 T HA -0.024 4.324 4.350 -0.003 0.000 0.266 152 T C 1.578 176.125 174.700 -0.256 0.000 1.040 152 T CA 0.954 62.951 62.100 -0.172 0.000 1.141 152 T CB -0.486 68.253 68.868 -0.215 0.000 0.868 152 T HN 0.263 8.503 8.240 -0.000 0.000 0.444 153 F N 1.366 121.260 119.950 -0.093 0.000 2.134 153 F HA 0.047 4.573 4.527 -0.002 0.000 0.299 153 F C 2.597 178.266 175.800 -0.218 0.000 1.097 153 F CA 0.735 58.656 58.000 -0.132 0.000 1.264 153 F CB -0.434 38.594 39.000 0.048 0.000 1.001 153 F HN -0.010 8.290 8.300 -0.000 0.000 0.479 154 R N -0.105 120.458 120.500 0.105 0.000 2.092 154 R HA -0.128 4.210 4.340 -0.003 0.000 0.231 154 R C 2.050 178.262 176.300 -0.147 0.000 1.119 154 R CA 1.962 58.101 56.100 0.064 0.000 0.970 154 R CB -0.303 30.064 30.300 0.111 0.000 0.864 154 R HN 0.424 8.694 8.270 -0.000 0.000 0.440 155 T N -4.634 109.805 114.554 -0.192 0.000 3.015 155 T HA 0.189 4.537 4.350 -0.003 0.000 0.250 155 T C 1.264 175.766 174.700 -0.329 0.000 1.057 155 T CA 0.497 62.470 62.100 -0.212 0.000 1.066 155 T CB 0.618 69.418 68.868 -0.114 0.000 0.959 155 T HN 0.345 8.585 8.240 -0.000 0.000 0.488 156 G N 2.054 110.596 108.800 -0.430 0.000 2.225 156 G HA2 -0.221 3.738 3.960 -0.003 0.000 0.267 156 G HA3 -0.221 3.738 3.960 -0.003 0.000 0.267 156 G C 0.228 174.886 174.900 -0.403 0.000 1.024 156 G CA 0.886 45.706 45.100 -0.467 0.000 0.784 156 G HN 1.262 9.552 8.290 -0.000 0.000 0.507 157 T N -4.665 109.680 114.554 -0.347 0.000 2.910 157 T HA 0.594 4.943 4.350 -0.003 0.000 0.287 157 T C 0.388 174.922 174.700 -0.277 0.000 1.050 157 T CA -0.603 61.334 62.100 -0.271 0.000 1.011 157 T CB 1.380 70.195 68.868 -0.088 0.000 1.195 157 T HN 0.299 8.539 8.240 -0.000 0.000 0.540 158 W N 0.254 121.553 121.300 -0.001 0.000 3.325 158 W HA 0.261 4.918 4.660 -0.005 0.000 0.370 158 W C 0.787 177.364 176.519 0.096 0.000 1.169 158 W CA -0.618 56.762 57.345 0.058 0.000 1.874 158 W CB 0.073 29.548 29.460 0.026 0.000 1.076 158 W HN 0.736 8.916 8.180 -0.000 0.000 0.684 159 D N 0.940 121.471 120.400 0.219 0.000 2.158 159 D HA -0.219 4.419 4.640 -0.003 0.000 0.197 159 D C 2.231 178.598 176.300 0.111 0.000 0.995 159 D CA 1.720 55.801 54.000 0.135 0.000 0.846 159 D CB -0.441 40.398 40.800 0.064 0.000 0.941 159 D HN 0.184 8.554 8.370 -0.000 0.000 0.456 160 A N -0.761 122.125 122.820 0.109 0.000 2.168 160 A HA -0.112 4.206 4.320 -0.003 0.000 0.215 160 A C 1.124 178.581 177.584 -0.212 0.000 1.152 160 A CA 0.688 52.688 52.037 -0.061 0.000 0.716 160 A CB -0.499 18.422 19.000 -0.131 0.000 0.794 160 A HN 0.297 8.447 8.150 -0.000 0.000 0.465 161 Y N -0.630 119.738 120.300 0.113 0.000 2.507 161 Y HA 0.326 4.874 4.550 -0.003 0.000 0.254 161 Y C 1.494 177.413 175.900 0.031 0.000 1.171 161 Y CA 0.435 58.580 58.100 0.075 0.000 1.238 161 Y CB -0.089 38.431 38.460 0.099 0.000 1.148 161 Y HN 0.281 8.561 8.280 -0.000 0.000 0.525 162 K N 0.000 120.479 120.400 0.131 0.000 2.780 162 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 162 K CA 0.000 56.331 56.287 0.073 0.000 0.838 162 K CB 0.000 32.542 32.500 0.070 0.000 1.064 162 K HN 0.000 8.250 8.250 -0.000 0.000 0.543