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 2odi_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIWSKEEVVN KLHEIKNKGY LSVPTDXFRT DDGVVGQILE RQFGVQENNI DATA SEQUENCE TLGDLGEFEL KGXRNRKAKS NLTLFHKKPV AGQTVIQIFN RFGYVKPSSR DATA SEQUENCE NPEVXKKKLF TTIKGGRLNN LGLTLNAKHA SEINLYYQDE YLSTWDLNLS DATA SEQUENCE KIEKLVLVFA ETIGRANSPE EQFHFTKAYX LTEINDITSL INDGVLVXDL DATA SEQUENCE CIDQDLSKSK GPHDRGPHLR IPISKLDKLY RNIERLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 2 K C 0.000 176.631 176.600 0.052 0.000 0.988 2 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 2 K CB 0.000 32.418 32.500 -0.136 0.000 1.064 3 I N 3.913 124.469 120.570 -0.024 0.000 2.291 3 I HA 0.227 4.398 4.170 0.001 0.000 0.290 3 I C -0.486 175.650 176.117 0.032 0.000 1.050 3 I CA -0.345 60.979 61.300 0.040 0.000 1.245 3 I CB -0.177 37.816 38.000 -0.011 0.000 1.405 3 I HN 0.502 8.712 8.210 -0.000 0.000 0.478 4 W N 5.483 126.819 121.300 0.061 0.000 2.345 4 W HA 0.290 4.951 4.660 0.000 0.000 0.308 4 W C 1.162 177.792 176.519 0.185 0.000 1.273 4 W CA -0.097 57.333 57.345 0.142 0.000 1.243 4 W CB 0.764 30.356 29.460 0.220 0.000 1.260 4 W HN 0.564 8.744 8.180 -0.000 0.000 0.509 5 S N 2.758 118.649 115.700 0.318 0.000 2.593 5 S HA 0.099 4.570 4.470 0.001 0.000 0.269 5 S C 1.377 176.227 174.600 0.418 0.000 1.334 5 S CA -0.457 57.922 58.200 0.299 0.000 1.015 5 S CB 1.349 64.647 63.200 0.164 0.000 0.912 5 S HN 0.676 8.986 8.310 -0.000 0.000 0.541 6 K N 0.967 121.604 120.400 0.395 0.000 2.044 6 K HA -0.248 4.072 4.320 0.001 0.000 0.210 6 K C 2.127 178.819 176.600 0.155 0.000 1.049 6 K CA 2.070 58.495 56.287 0.231 0.000 0.927 6 K CB -0.388 32.215 32.500 0.173 0.000 0.713 6 K HN 0.880 9.130 8.250 -0.000 0.000 0.443 7 E N 0.397 120.689 120.200 0.153 0.000 2.110 7 E HA -0.211 4.140 4.350 0.001 0.000 0.193 7 E C 1.665 178.366 176.600 0.169 0.000 0.988 7 E CA 1.397 57.873 56.400 0.126 0.000 0.804 7 E CB 0.108 29.864 29.700 0.094 0.000 0.745 7 E HN 0.390 8.750 8.360 -0.000 0.000 0.458 8 E N -0.271 120.067 120.200 0.230 0.000 2.110 8 E HA -0.159 4.191 4.350 0.001 0.000 0.193 8 E C 2.138 179.029 176.600 0.485 0.000 0.988 8 E CA 1.208 57.803 56.400 0.326 0.000 0.804 8 E CB 0.170 30.059 29.700 0.314 0.000 0.745 8 E HN 0.156 8.516 8.360 -0.000 0.000 0.458 9 V N 0.684 120.864 119.914 0.444 0.000 2.307 9 V HA -0.225 3.896 4.120 0.001 0.000 0.245 9 V C 2.304 178.508 176.094 0.182 0.000 1.045 9 V CA 1.260 63.751 62.300 0.319 0.000 1.024 9 V CB -0.322 31.552 31.823 0.084 0.000 0.651 9 V HN 0.136 8.326 8.190 -0.000 0.000 0.449 10 V N 0.790 120.782 119.914 0.130 0.000 2.295 10 V HA -0.301 3.819 4.120 0.001 0.000 0.246 10 V C 2.388 178.616 176.094 0.223 0.000 1.049 10 V CA 2.450 64.825 62.300 0.126 0.000 1.024 10 V CB -0.930 30.963 31.823 0.117 0.000 0.648 10 V HN 0.689 8.879 8.190 -0.000 0.000 0.447 11 N N 0.474 119.292 118.700 0.195 0.000 2.069 11 N HA -0.265 4.475 4.740 0.001 0.000 0.191 11 N C 1.974 177.570 175.510 0.143 0.000 1.031 11 N CA 1.943 55.097 53.050 0.172 0.000 0.852 11 N CB -0.022 38.541 38.487 0.126 0.000 1.018 11 N HN 0.368 8.748 8.380 -0.000 0.000 0.423 12 K N 1.310 121.781 120.400 0.118 0.000 2.097 12 K HA 0.007 4.328 4.320 0.001 0.000 0.206 12 K C 2.231 178.747 176.600 -0.141 0.000 1.049 12 K CA 0.877 57.135 56.287 -0.048 0.000 0.933 12 K CB -0.498 31.884 32.500 -0.196 0.000 0.717 12 K HN 0.224 8.474 8.250 -0.000 0.000 0.442 13 L N -0.278 120.906 121.223 -0.065 0.000 2.046 13 L HA -0.211 4.129 4.340 0.001 0.000 0.208 13 L C 2.206 178.995 176.870 -0.136 0.000 1.077 13 L CA 1.729 56.502 54.840 -0.111 0.000 0.747 13 L CB -0.524 41.462 42.059 -0.122 0.000 0.896 13 L HN 0.356 8.586 8.230 -0.000 0.000 0.432 14 H N -0.504 118.554 119.070 -0.020 0.000 2.353 14 H HA -0.149 4.407 4.556 0.001 0.000 0.300 14 H C 2.244 177.570 175.328 -0.002 0.000 1.090 14 H CA 1.491 57.535 56.048 -0.007 0.000 1.327 14 H CB 0.097 29.858 29.762 -0.002 0.000 1.383 14 H HN 0.344 8.624 8.280 -0.000 0.000 0.508 15 E N 0.252 120.507 120.200 0.091 0.000 2.077 15 E HA -0.158 4.193 4.350 0.001 0.000 0.193 15 E C 2.065 178.675 176.600 0.016 0.000 0.989 15 E CA 1.220 57.644 56.400 0.040 0.000 0.800 15 E CB -0.055 29.649 29.700 0.006 0.000 0.746 15 E HN 0.473 8.833 8.360 -0.000 0.000 0.452 16 I N 1.202 121.752 120.570 -0.034 0.000 2.179 16 I HA -0.285 3.885 4.170 0.001 0.000 0.242 16 I C 2.604 178.781 176.117 0.100 0.000 1.088 16 I CA 1.145 62.439 61.300 -0.011 0.000 1.357 16 I CB -0.205 37.728 38.000 -0.112 0.000 1.051 16 I HN 0.014 8.224 8.210 -0.000 0.000 0.409 17 K N 1.003 121.453 120.400 0.083 0.000 2.097 17 K HA -0.195 4.126 4.320 0.001 0.000 0.206 17 K C 1.775 178.506 176.600 0.218 0.000 1.049 17 K CA 1.597 57.969 56.287 0.142 0.000 0.933 17 K CB -0.027 32.486 32.500 0.022 0.000 0.717 17 K HN 0.247 8.497 8.250 -0.000 0.000 0.442 18 N N 1.128 119.906 118.700 0.130 0.000 2.453 18 N HA -0.101 4.639 4.740 0.001 0.000 0.183 18 N C 0.943 176.492 175.510 0.065 0.000 1.041 18 N CA 0.910 54.021 53.050 0.101 0.000 0.900 18 N CB 0.074 38.608 38.487 0.079 0.000 0.961 18 N HN 0.278 8.658 8.380 -0.000 0.000 0.443 19 K N 0.266 120.708 120.400 0.069 0.000 2.439 19 K HA 0.067 4.388 4.320 0.001 0.000 0.197 19 K C 1.197 177.797 176.600 -0.001 0.000 1.041 19 K CA 0.443 56.757 56.287 0.046 0.000 0.970 19 K CB 0.009 32.548 32.500 0.065 0.000 0.773 19 K HN 0.199 8.449 8.250 -0.000 0.000 0.479 20 G N 1.106 109.852 108.800 -0.091 0.000 2.539 20 G HA2 -0.323 3.637 3.960 0.001 0.000 0.256 20 G HA3 -0.323 3.637 3.960 0.001 0.000 0.256 20 G C -0.722 173.988 174.900 -0.316 0.000 1.233 20 G CA -0.356 44.480 45.100 -0.440 0.000 0.936 20 G HN 0.236 8.526 8.290 -0.000 0.000 0.571 21 Y N 0.565 120.748 120.300 -0.195 0.000 2.496 21 Y HA 0.490 5.040 4.550 0.001 0.000 0.334 21 Y C 1.256 177.184 175.900 0.046 0.000 1.080 21 Y CA -0.089 57.988 58.100 -0.039 0.000 1.355 21 Y CB 0.482 38.897 38.460 -0.075 0.000 1.193 21 Y HN 0.455 8.735 8.280 -0.000 0.000 0.523 22 L N 3.356 124.727 121.223 0.247 0.000 2.307 22 L HA 0.408 4.749 4.340 0.001 0.000 0.282 22 L C 0.248 177.294 176.870 0.294 0.000 1.051 22 L CA -0.412 54.581 54.840 0.255 0.000 0.804 22 L CB 1.242 43.483 42.059 0.303 0.000 1.197 22 L HN 0.577 8.807 8.230 -0.000 0.000 0.431 23 S N 1.143 116.973 115.700 0.217 0.000 2.693 23 S HA 0.504 4.975 4.470 0.001 0.000 0.276 23 S C -0.306 174.430 174.600 0.225 0.000 1.192 23 S CA -0.665 57.654 58.200 0.197 0.000 0.994 23 S CB 2.007 65.275 63.200 0.113 0.000 1.012 23 S HN 0.284 8.594 8.310 -0.000 0.000 0.550 24 V N 3.507 123.551 119.914 0.217 0.000 2.364 24 V HA 0.294 4.415 4.120 0.001 0.000 0.272 24 V C -2.241 173.946 176.094 0.155 0.000 1.036 24 V CA -1.832 60.600 62.300 0.220 0.000 0.880 24 V CB 0.543 32.546 31.823 0.300 0.000 0.991 24 V HN 0.658 8.848 8.190 -0.000 0.000 0.460 25 P HA 0.102 4.522 4.420 -0.000 0.000 0.267 25 P C 1.164 178.539 177.300 0.125 0.000 1.200 25 P CA 0.166 63.330 63.100 0.106 0.000 0.772 25 P CB 0.512 32.267 31.700 0.092 0.000 0.855 26 T N -0.051 114.560 114.554 0.095 0.000 2.720 26 T HA -0.102 4.249 4.350 0.001 0.000 0.268 26 T C 0.655 175.438 174.700 0.139 0.000 1.037 26 T CA 1.353 63.518 62.100 0.107 0.000 1.144 26 T CB -0.524 68.382 68.868 0.063 0.000 0.864 26 T HN 0.513 8.753 8.240 -0.000 0.000 0.444 30 R N 2.494 122.408 120.500 -0.976 0.000 2.521 30 R HA 0.258 4.598 4.340 0.001 0.000 0.436 30 R C -0.771 175.107 176.300 -0.703 0.000 0.917 30 R CA 0.116 55.802 56.100 -0.691 0.000 1.080 30 R CB -0.160 29.981 30.300 -0.266 0.000 1.530 30 R HN 0.553 8.823 8.270 -0.000 0.000 0.596 31 T N 0.829 114.655 114.554 -1.213 0.000 3.580 31 T HA -0.182 4.168 4.350 0.001 0.000 0.402 31 T C -0.781 173.813 174.700 -0.177 0.000 0.765 31 T CA 1.667 63.501 62.100 -0.444 0.000 2.064 31 T CB -1.090 67.673 68.868 -0.175 0.000 1.724 31 T HN 0.656 8.896 8.240 -0.000 0.000 0.719 32 D N -0.022 120.307 120.400 -0.117 0.000 2.686 32 D HA 0.330 4.970 4.640 0.001 0.000 0.249 32 D C 0.711 177.031 176.300 0.034 0.000 1.260 32 D CA -0.853 53.119 54.000 -0.046 0.000 0.910 32 D CB 1.215 41.966 40.800 -0.082 0.000 1.323 32 D HN 0.040 8.410 8.370 -0.000 0.000 0.561 33 D N 2.380 122.805 120.400 0.043 0.000 2.190 33 D HA -0.112 4.528 4.640 0.001 0.000 0.200 33 D C 1.691 178.027 176.300 0.060 0.000 0.992 33 D CA 1.120 55.160 54.000 0.068 0.000 0.854 33 D CB 0.141 40.972 40.800 0.053 0.000 0.936 33 D HN 0.614 8.984 8.370 -0.000 0.000 0.462 34 G N 0.673 109.493 108.800 0.033 0.000 2.848 34 G HA2 -0.067 3.893 3.960 0.001 0.000 0.208 34 G HA3 -0.067 3.893 3.960 0.001 0.000 0.208 34 G C 1.599 176.487 174.900 -0.021 0.000 1.152 34 G CA -0.047 45.060 45.100 0.012 0.000 0.789 34 G HN 0.212 8.502 8.290 -0.000 0.000 0.531 35 V N 0.346 120.252 119.914 -0.015 0.000 2.490 35 V HA -0.163 3.957 4.120 0.001 0.000 0.250 35 V C 2.726 178.671 176.094 -0.248 0.000 1.061 35 V CA 1.953 64.220 62.300 -0.056 0.000 1.064 35 V CB -0.002 31.858 31.823 0.061 0.000 0.670 35 V HN 0.232 8.422 8.190 -0.000 0.000 0.461 36 V N 0.798 120.488 119.914 -0.372 0.000 2.392 36 V HA -0.172 3.948 4.120 0.001 0.000 0.249 36 V C 2.398 178.403 176.094 -0.148 0.000 1.059 36 V CA 2.659 64.626 62.300 -0.554 0.000 1.051 36 V CB -0.855 30.792 31.823 -0.293 0.000 0.658 36 V HN 0.610 8.800 8.190 -0.000 0.000 0.455 37 G N -1.541 107.206 108.800 -0.087 0.000 2.403 37 G HA2 -0.178 3.783 3.960 0.001 0.000 0.216 37 G HA3 -0.178 3.783 3.960 0.001 0.000 0.216 37 G C 1.419 176.282 174.900 -0.061 0.000 1.154 37 G CA 0.628 45.694 45.100 -0.057 0.000 0.784 37 G HN 0.538 8.828 8.290 -0.000 0.000 0.538 38 Q N 0.364 120.130 119.800 -0.056 0.000 2.079 38 Q HA 0.017 4.358 4.340 0.001 0.000 0.200 38 Q C 2.657 178.642 176.000 -0.025 0.000 0.974 38 Q CA 0.747 56.530 55.803 -0.032 0.000 0.840 38 Q CB -0.338 28.389 28.738 -0.017 0.000 0.898 38 Q HN 0.559 8.829 8.270 -0.000 0.000 0.430 39 I N 0.412 120.958 120.570 -0.039 0.000 2.226 39 I HA -0.263 3.908 4.170 0.001 0.000 0.245 39 I C 2.269 178.375 176.117 -0.019 0.000 1.100 39 I CA 0.613 61.920 61.300 0.012 0.000 1.374 39 I CB -0.259 37.761 38.000 0.034 0.000 1.057 39 I HN 0.133 8.343 8.210 -0.000 0.000 0.413 40 L N 0.964 122.127 121.223 -0.100 0.000 2.046 40 L HA -0.201 4.140 4.340 0.001 0.000 0.208 40 L C 2.353 179.168 176.870 -0.092 0.000 1.077 40 L CA 1.880 56.539 54.840 -0.301 0.000 0.747 40 L CB -0.611 41.184 42.059 -0.440 0.000 0.896 40 L HN 0.181 8.411 8.230 -0.000 0.000 0.432 41 E N -0.726 119.440 120.200 -0.057 0.000 2.085 41 E HA -0.319 4.031 4.350 0.001 0.000 0.194 41 E C 2.292 178.914 176.600 0.038 0.000 0.994 41 E CA 1.406 57.803 56.400 -0.005 0.000 0.801 41 E CB -0.183 29.507 29.700 -0.016 0.000 0.743 41 E HN 0.381 8.741 8.360 -0.000 0.000 0.453 42 R N 0.830 121.340 120.500 0.016 0.000 2.091 42 R HA -0.177 4.164 4.340 0.001 0.000 0.238 42 R C 2.257 178.564 176.300 0.012 0.000 1.136 42 R CA 1.410 57.527 56.100 0.027 0.000 0.959 42 R CB 0.033 30.349 30.300 0.028 0.000 0.856 42 R HN 0.077 8.347 8.270 -0.000 0.000 0.437 43 Q N -0.826 118.947 119.800 -0.044 0.000 2.224 43 Q HA -0.122 4.219 4.340 0.001 0.000 0.203 43 Q C 1.236 177.075 176.000 -0.268 0.000 0.970 43 Q CA 1.249 56.957 55.803 -0.159 0.000 0.865 43 Q CB 0.056 28.634 28.738 -0.268 0.000 0.922 43 Q HN 0.391 8.661 8.270 -0.000 0.000 0.445 44 F N -0.553 119.308 119.950 -0.147 0.000 2.693 44 F HA 0.248 4.775 4.527 0.001 0.000 0.303 44 F C 1.341 177.214 175.800 0.122 0.000 1.097 44 F CA 0.365 58.252 58.000 -0.188 0.000 1.330 44 F CB 0.443 39.139 39.000 -0.506 0.000 1.067 44 F HN 0.129 8.429 8.300 -0.000 0.000 0.565 45 G N 0.966 109.899 108.800 0.221 0.000 2.225 45 G HA2 -0.279 3.682 3.960 0.001 0.000 0.267 45 G HA3 -0.279 3.682 3.960 0.001 0.000 0.267 45 G C 0.024 175.043 174.900 0.199 0.000 1.024 45 G CA 0.186 45.413 45.100 0.211 0.000 0.784 45 G HN 0.136 8.426 8.290 -0.000 0.000 0.507 46 V N 1.327 121.336 119.914 0.159 0.000 2.387 46 V HA 0.224 4.345 4.120 0.001 0.000 0.260 46 V C 1.506 177.643 176.094 0.071 0.000 1.054 46 V CA 0.940 63.306 62.300 0.110 0.000 0.967 46 V CB 1.071 32.926 31.823 0.054 0.000 1.036 46 V HN 0.740 8.930 8.190 -0.000 0.000 0.481 47 Q N 4.193 124.034 119.800 0.068 0.000 2.376 47 Q HA 0.188 4.528 4.340 0.001 0.000 0.206 47 Q C 0.365 176.384 176.000 0.032 0.000 0.921 47 Q CA 0.290 56.122 55.803 0.048 0.000 0.911 47 Q CB 0.685 29.452 28.738 0.049 0.000 1.032 47 Q HN 0.881 9.151 8.270 -0.000 0.000 0.510 48 E N 0.354 120.571 120.200 0.029 0.000 2.416 48 E HA 0.273 4.624 4.350 0.001 0.000 0.280 48 E C -1.561 175.047 176.600 0.014 0.000 1.055 48 E CA -1.071 55.339 56.400 0.017 0.000 0.825 48 E CB 0.384 30.092 29.700 0.014 0.000 1.312 48 E HN -0.017 8.343 8.360 -0.000 0.000 0.452 49 N N 1.135 119.839 118.700 0.006 0.000 2.492 49 N HA 0.048 4.788 4.740 0.001 0.000 0.260 49 N C -0.846 174.667 175.510 0.004 0.000 1.215 49 N CA 0.005 53.057 53.050 0.003 0.000 0.923 49 N CB 0.640 39.126 38.487 -0.002 0.000 1.092 49 N HN 0.527 8.907 8.380 -0.000 0.000 0.448 50 N N 3.546 122.248 118.700 0.004 0.000 2.408 50 N HA 0.161 4.901 4.740 0.001 0.000 0.280 50 N C 1.181 176.687 175.510 -0.007 0.000 1.002 50 N CA -0.449 52.601 53.050 0.001 0.000 0.907 50 N CB 0.846 39.336 38.487 0.004 0.000 1.161 50 N HN 0.676 9.056 8.380 -0.000 0.000 0.488 51 I N 0.576 121.141 120.570 -0.009 0.000 2.493 51 I HA -0.095 4.075 4.170 0.001 0.000 0.254 51 I C 1.182 177.283 176.117 -0.025 0.000 1.160 51 I CA 0.920 62.210 61.300 -0.016 0.000 1.445 51 I CB -0.284 37.708 38.000 -0.014 0.000 1.086 51 I HN 0.293 8.503 8.210 -0.000 0.000 0.433 52 T N 1.701 116.241 114.554 -0.023 0.000 2.939 52 T HA 0.330 4.681 4.350 0.001 0.000 0.254 52 T C 0.847 175.526 174.700 -0.034 0.000 1.041 52 T CA 0.621 62.703 62.100 -0.029 0.000 1.142 52 T CB 0.004 68.858 68.868 -0.024 0.000 0.874 52 T HN 0.126 8.366 8.240 -0.000 0.000 0.452 53 L N 0.283 121.490 121.223 -0.027 0.000 2.323 53 L HA 0.657 4.997 4.340 0.001 0.000 0.265 53 L C 0.805 177.662 176.870 -0.023 0.000 1.012 53 L CA -1.552 53.270 54.840 -0.030 0.000 0.820 53 L CB 1.297 43.339 42.059 -0.028 0.000 1.334 53 L HN 0.155 8.385 8.230 -0.000 0.000 0.427 54 G N -0.202 108.584 108.800 -0.024 0.000 2.647 54 G HA2 -0.040 3.920 3.960 0.001 0.000 0.234 54 G HA3 -0.040 3.920 3.960 0.001 0.000 0.234 54 G C 0.473 175.364 174.900 -0.015 0.000 1.252 54 G CA -0.262 44.830 45.100 -0.014 0.000 0.846 54 G HN 0.837 9.127 8.290 -0.000 0.000 0.589 55 D N 0.611 120.993 120.400 -0.029 0.000 2.190 55 D HA -0.137 4.504 4.640 0.001 0.000 0.200 55 D C 2.182 178.477 176.300 -0.008 0.000 0.992 55 D CA 1.085 55.063 54.000 -0.036 0.000 0.854 55 D CB 0.209 40.952 40.800 -0.095 0.000 0.936 55 D HN 0.316 8.686 8.370 -0.000 0.000 0.462 56 L N -0.949 120.262 121.223 -0.019 0.000 2.640 56 L HA 0.256 4.597 4.340 0.001 0.000 0.230 56 L C 1.698 178.666 176.870 0.163 0.000 1.123 56 L CA 0.190 55.079 54.840 0.082 0.000 0.900 56 L CB 0.580 42.612 42.059 -0.045 0.000 1.146 56 L HN 0.122 8.352 8.230 -0.000 0.000 0.484 57 G N 0.617 109.435 108.800 0.029 0.000 3.405 57 G HA2 -0.305 3.655 3.960 0.001 0.000 0.246 57 G HA3 -0.305 3.655 3.960 0.001 0.000 0.246 57 G C 0.796 175.592 174.900 -0.174 0.000 1.852 57 G CA 0.255 45.330 45.100 -0.041 0.000 1.510 57 G HN 0.228 8.518 8.290 -0.000 0.000 0.570 58 E N 0.105 120.060 120.200 -0.407 0.000 2.216 58 E HA 0.232 4.582 4.350 0.001 0.000 0.192 58 E C 0.010 176.235 176.600 -0.626 0.000 0.988 58 E CA 0.384 56.395 56.400 -0.649 0.000 0.834 58 E CB 0.031 29.104 29.700 -1.046 0.000 0.772 58 E HN 0.376 8.736 8.360 -0.000 0.000 0.479 59 F N 0.563 120.503 119.950 -0.017 0.000 2.522 59 F HA 0.366 4.893 4.527 0.001 0.000 0.324 59 F C -0.022 175.722 175.800 -0.094 0.000 1.077 59 F CA -1.402 56.560 58.000 -0.063 0.000 0.944 59 F CB 1.294 40.231 39.000 -0.104 0.000 1.175 59 F HN -0.248 8.052 8.300 -0.000 0.000 0.468 60 E N 1.895 122.152 120.200 0.095 0.000 2.227 60 E HA 0.482 4.833 4.350 0.001 0.000 0.282 60 E C -1.662 174.891 176.600 -0.077 0.000 1.015 60 E CA -0.597 55.805 56.400 0.003 0.000 0.823 60 E CB 1.325 31.044 29.700 0.031 0.000 1.081 60 E HN 0.585 8.945 8.360 -0.000 0.000 0.396 61 L N 4.572 125.700 121.223 -0.159 0.000 2.289 61 L HA 0.507 4.847 4.340 0.001 0.000 0.285 61 L C -1.186 175.567 176.870 -0.195 0.000 1.049 61 L CA -0.150 54.526 54.840 -0.273 0.000 0.804 61 L CB 0.716 42.517 42.059 -0.430 0.000 1.195 61 L HN 0.414 8.644 8.230 -0.000 0.000 0.428 62 K N 4.154 124.433 120.400 -0.201 0.000 2.427 62 K HA 0.708 5.029 4.320 0.001 0.000 0.252 62 K C -0.369 176.118 176.600 -0.188 0.000 0.931 62 K CA -0.548 55.644 56.287 -0.158 0.000 0.793 62 K CB 1.988 34.407 32.500 -0.134 0.000 1.211 62 K HN 0.796 9.046 8.250 -0.000 0.000 0.426 66 N N 2.599 121.447 118.700 0.246 0.000 2.434 66 N HA 0.056 4.797 4.740 0.001 0.000 0.273 66 N C 0.156 175.730 175.510 0.106 0.000 1.210 66 N CA 0.348 53.523 53.050 0.209 0.000 0.992 66 N CB 0.480 39.033 38.487 0.109 0.000 1.355 66 N HN 0.402 8.782 8.380 -0.000 0.000 0.495 67 R N 2.638 123.203 120.500 0.109 0.000 1.933 67 R HA 0.381 4.721 4.340 0.001 0.000 0.167 67 R C -0.023 176.295 176.300 0.030 0.000 1.823 67 R CA 0.557 56.695 56.100 0.063 0.000 1.418 67 R CB -0.329 30.013 30.300 0.071 0.000 1.174 67 R HN 0.366 8.636 8.270 -0.000 0.000 0.476 68 K N -0.930 119.491 120.400 0.034 0.000 2.444 68 K HA 0.549 4.869 4.320 0.001 0.000 0.252 68 K C 0.216 176.820 176.600 0.007 0.000 0.993 68 K CA -0.139 56.153 56.287 0.008 0.000 0.847 68 K CB 2.172 34.677 32.500 0.008 0.000 1.340 68 K HN 0.139 8.389 8.250 -0.000 0.000 0.446 69 A N 1.135 123.945 122.820 -0.016 0.000 2.119 69 A HA -0.125 4.195 4.320 0.001 0.000 0.217 69 A C 1.571 179.155 177.584 0.000 0.000 1.153 69 A CA 1.250 53.275 52.037 -0.020 0.000 0.692 69 A CB -0.498 18.479 19.000 -0.038 0.000 0.799 69 A HN 0.735 8.885 8.150 -0.000 0.000 0.458 70 K N -0.389 120.013 120.400 0.004 0.000 2.365 70 K HA 0.132 4.453 4.320 0.001 0.000 0.197 70 K C 0.396 177.006 176.600 0.016 0.000 1.042 70 K CA 0.529 56.819 56.287 0.005 0.000 0.987 70 K CB -0.212 32.288 32.500 -0.000 0.000 0.779 70 K HN 0.155 8.405 8.250 -0.000 0.000 0.484 71 S N 2.239 117.959 115.700 0.034 0.000 2.573 71 S HA -0.009 4.462 4.470 0.001 0.000 0.297 71 S C -0.185 174.441 174.600 0.045 0.000 1.280 71 S CA -0.247 57.983 58.200 0.049 0.000 1.061 71 S CB 0.103 63.356 63.200 0.088 0.000 0.812 71 S HN 0.294 8.604 8.310 -0.000 0.000 0.500 72 N N 1.814 120.532 118.700 0.031 0.000 2.419 72 N HA 0.285 5.025 4.740 0.001 0.000 0.277 72 N C -0.875 174.645 175.510 0.017 0.000 1.006 72 N CA -0.597 52.463 53.050 0.016 0.000 0.923 72 N CB 1.495 39.981 38.487 -0.002 0.000 1.140 72 N HN 0.362 8.742 8.380 -0.000 0.000 0.488 73 L N 2.387 123.614 121.223 0.008 0.000 2.265 73 L HA 0.263 4.603 4.340 0.001 0.000 0.288 73 L C 0.065 176.917 176.870 -0.031 0.000 1.058 73 L CA 0.037 54.874 54.840 -0.006 0.000 0.809 73 L CB 0.717 42.775 42.059 -0.001 0.000 1.179 73 L HN 0.397 8.627 8.230 -0.000 0.000 0.429 74 T N 6.736 121.270 114.554 -0.033 0.000 2.761 74 T HA 0.252 4.602 4.350 0.001 0.000 0.296 74 T C 1.462 176.097 174.700 -0.108 0.000 0.934 74 T CA -0.108 61.938 62.100 -0.091 0.000 1.091 74 T CB 0.562 69.385 68.868 -0.074 0.000 0.896 74 T HN 0.567 8.807 8.240 -0.000 0.000 0.515 75 L N 3.068 124.176 121.223 -0.191 0.000 2.145 75 L HA 0.327 4.667 4.340 0.001 0.000 0.201 75 L C 0.313 177.200 176.870 0.029 0.000 1.075 75 L CA 0.666 55.445 54.840 -0.102 0.000 0.773 75 L CB 0.011 41.957 42.059 -0.187 0.000 0.936 75 L HN 0.733 8.963 8.230 -0.000 0.000 0.451 76 F N -3.734 116.127 119.950 -0.148 0.000 2.978 76 F HA 0.497 5.024 4.527 0.001 0.000 0.324 76 F C -1.230 174.385 175.800 -0.308 0.000 1.157 76 F CA -1.605 56.330 58.000 -0.108 0.000 0.879 76 F CB 0.774 39.782 39.000 0.015 0.000 1.364 76 F HN -0.232 8.068 8.300 -0.000 0.000 0.465 77 H N 0.059 119.300 119.070 0.285 0.000 2.622 77 H HA 0.809 5.366 4.556 0.001 0.000 0.363 77 H C -1.283 174.249 175.328 0.341 0.000 1.151 77 H CA -1.026 55.124 56.048 0.169 0.000 1.184 77 H CB 2.004 31.787 29.762 0.034 0.000 1.643 77 H HN 0.736 9.016 8.280 -0.000 0.000 0.531 78 K N 1.265 121.928 120.400 0.438 0.000 2.570 78 K HA 0.247 4.567 4.320 0.001 0.000 0.256 78 K C -1.399 175.502 176.600 0.502 0.000 0.939 78 K CA -0.926 55.626 56.287 0.442 0.000 0.833 78 K CB 1.098 33.915 32.500 0.528 0.000 1.318 78 K HN 0.684 8.934 8.250 -0.000 0.000 0.433 79 K N 3.882 124.453 120.400 0.284 0.000 2.258 79 K HA 0.450 4.771 4.320 0.001 0.000 0.264 79 K C -2.137 174.334 176.600 -0.215 0.000 1.007 79 K CA -1.406 54.959 56.287 0.130 0.000 0.941 79 K CB 0.312 32.833 32.500 0.034 0.000 0.966 79 K HN 0.268 8.518 8.250 -0.000 0.000 0.480 80 P HA -0.098 4.322 4.420 -0.000 0.000 0.269 80 P C 0.419 177.417 177.300 -0.503 0.000 1.209 80 P CA -0.396 61.958 63.100 -1.243 0.000 0.776 80 P CB 1.158 31.998 31.700 -1.434 0.000 0.876 81 V N 1.198 120.900 119.914 -0.354 0.000 2.788 81 V HA 0.211 4.331 4.120 0.001 0.000 0.251 81 V C 0.600 176.618 176.094 -0.126 0.000 1.068 81 V CA 1.723 63.930 62.300 -0.156 0.000 1.090 81 V CB -0.470 31.316 31.823 -0.062 0.000 0.710 81 V HN 0.802 8.992 8.190 -0.000 0.000 0.467 82 A N -2.190 120.539 122.820 -0.152 0.000 2.606 82 A HA 0.783 5.104 4.320 0.001 0.000 0.293 82 A C 0.239 177.777 177.584 -0.077 0.000 1.082 82 A CA 0.175 52.173 52.037 -0.065 0.000 0.685 82 A CB 1.037 20.046 19.000 0.015 0.000 1.284 82 A HN 1.579 9.729 8.150 -0.000 0.000 0.408 83 G N 0.070 108.861 108.800 -0.014 0.000 2.527 83 G HA2 0.020 3.980 3.960 0.001 0.000 0.227 83 G HA3 0.020 3.980 3.960 0.001 0.000 0.227 83 G C -0.551 174.282 174.900 -0.112 0.000 1.291 83 G CA -0.188 44.887 45.100 -0.041 0.000 0.904 83 G HN 1.109 9.399 8.290 -0.000 0.000 0.577 84 Q N 1.405 121.110 119.800 -0.158 0.000 2.330 84 Q HA 0.379 4.720 4.340 0.001 0.000 0.279 84 Q C 1.233 177.163 176.000 -0.116 0.000 1.024 84 Q CA 0.853 56.593 55.803 -0.105 0.000 0.900 84 Q CB 0.563 29.257 28.738 -0.074 0.000 1.221 84 Q HN 1.067 9.337 8.270 -0.000 0.000 0.396 85 T N -2.480 112.033 114.554 -0.068 0.000 2.828 85 T HA 0.211 4.561 4.350 0.001 0.000 0.290 85 T C 1.488 176.187 174.700 -0.002 0.000 1.019 85 T CA -0.757 61.308 62.100 -0.059 0.000 1.031 85 T CB 0.600 69.449 68.868 -0.031 0.000 1.001 85 T HN 0.271 8.511 8.240 -0.000 0.000 0.531 86 V N 1.342 121.268 119.914 0.020 0.000 2.343 86 V HA -0.133 3.987 4.120 0.001 0.000 0.247 86 V C 2.613 178.767 176.094 0.101 0.000 1.051 86 V CA 1.298 63.649 62.300 0.085 0.000 1.036 86 V CB -0.902 30.976 31.823 0.091 0.000 0.654 86 V HN 0.773 8.963 8.190 -0.000 0.000 0.451 87 I N -0.024 120.587 120.570 0.069 0.000 2.286 87 I HA -0.257 3.914 4.170 0.001 0.000 0.248 87 I C 2.576 178.779 176.117 0.144 0.000 1.115 87 I CA 1.644 63.012 61.300 0.113 0.000 1.392 87 I CB -1.192 36.846 38.000 0.063 0.000 1.065 87 I HN 0.446 8.656 8.210 -0.000 0.000 0.418 88 Q N 0.346 120.193 119.800 0.078 0.000 2.124 88 Q HA -0.150 4.190 4.340 0.001 0.000 0.202 88 Q C 2.371 178.416 176.000 0.075 0.000 0.977 88 Q CA 1.369 57.201 55.803 0.048 0.000 0.850 88 Q CB -0.071 28.674 28.738 0.011 0.000 0.901 88 Q HN 0.476 8.746 8.270 -0.000 0.000 0.429 89 I N -0.148 120.507 120.570 0.142 0.000 2.179 89 I HA -0.271 3.899 4.170 0.001 0.000 0.242 89 I C 2.102 178.395 176.117 0.294 0.000 1.088 89 I CA 1.033 62.492 61.300 0.265 0.000 1.357 89 I CB -0.284 37.864 38.000 0.246 0.000 1.051 89 I HN 0.177 8.387 8.210 -0.000 0.000 0.409 90 F N 2.438 122.427 119.950 0.063 0.000 2.126 90 F HA -0.258 4.270 4.527 0.001 0.000 0.299 90 F C 2.328 178.110 175.800 -0.031 0.000 1.096 90 F CA 1.713 59.713 58.000 0.000 0.000 1.255 90 F CB -0.536 38.436 39.000 -0.047 0.000 0.997 90 F HN 0.086 8.386 8.300 -0.000 0.000 0.479 91 N N 0.487 119.142 118.700 -0.075 0.000 2.104 91 N HA -0.220 4.520 4.740 0.001 0.000 0.190 91 N C 2.089 177.425 175.510 -0.290 0.000 1.024 91 N CA 1.649 54.564 53.050 -0.224 0.000 0.853 91 N CB -0.579 37.852 38.487 -0.092 0.000 1.008 91 N HN 0.398 8.778 8.380 -0.000 0.000 0.424 92 R N -0.667 119.664 120.500 -0.281 0.000 2.075 92 R HA 0.063 4.403 4.340 0.001 0.000 0.226 92 R C 1.058 176.985 176.300 -0.622 0.000 1.114 92 R CA 0.991 56.776 56.100 -0.524 0.000 0.972 92 R CB -0.024 29.822 30.300 -0.757 0.000 0.869 92 R HN 0.111 8.381 8.270 -0.000 0.000 0.437 93 F N -0.108 119.760 119.950 -0.137 0.000 2.720 93 F HA 0.369 4.896 4.527 0.001 0.000 0.301 93 F C 1.288 177.061 175.800 -0.045 0.000 1.103 93 F CA 0.011 57.970 58.000 -0.070 0.000 1.291 93 F CB 0.146 39.137 39.000 -0.014 0.000 1.086 93 F HN 0.028 8.328 8.300 -0.000 0.000 0.592 94 G N -0.031 108.695 108.800 -0.122 0.000 2.636 94 G HA2 0.302 4.262 3.960 0.001 0.000 0.246 94 G HA3 0.302 4.262 3.960 0.001 0.000 0.246 94 G C -1.274 173.483 174.900 -0.237 0.000 1.216 94 G CA -0.035 44.838 45.100 -0.378 0.000 0.854 94 G HN 0.284 8.574 8.290 -0.000 0.000 0.572 95 Y N -2.159 118.087 120.300 -0.090 0.000 2.534 95 Y HA 0.603 5.153 4.550 0.001 0.000 0.345 95 Y C -0.628 175.266 175.900 -0.009 0.000 1.031 95 Y CA -1.715 56.360 58.100 -0.041 0.000 1.022 95 Y CB 1.137 39.604 38.460 0.012 0.000 1.292 95 Y HN 0.363 8.643 8.280 -0.000 0.000 0.459 96 V N 3.207 123.200 119.914 0.133 0.000 2.432 96 V HA 0.500 4.621 4.120 0.001 0.000 0.275 96 V C -0.202 175.990 176.094 0.162 0.000 1.043 96 V CA -0.445 61.910 62.300 0.092 0.000 0.925 96 V CB 0.870 32.719 31.823 0.044 0.000 0.985 96 V HN 0.803 8.992 8.190 -0.000 0.000 0.466 97 K N 5.346 125.839 120.400 0.156 0.000 2.572 97 K HA 0.459 4.780 4.320 0.001 0.000 0.263 97 K C -3.041 173.638 176.600 0.131 0.000 0.932 97 K CA -1.654 54.736 56.287 0.171 0.000 0.838 97 K CB 2.825 35.495 32.500 0.283 0.000 1.366 97 K HN 0.304 8.554 8.250 -0.000 0.000 0.425 98 P HA -0.029 4.391 4.420 -0.000 0.000 0.269 98 P C -0.771 176.587 177.300 0.096 0.000 1.209 98 P CA -0.180 62.971 63.100 0.085 0.000 0.776 98 P CB 0.920 32.659 31.700 0.064 0.000 0.876 99 S N 1.783 117.535 115.700 0.086 0.000 2.573 99 S HA -0.038 4.433 4.470 0.001 0.000 0.297 99 S C 1.283 175.918 174.600 0.058 0.000 1.280 99 S CA 0.183 58.431 58.200 0.080 0.000 1.061 99 S CB -0.260 62.981 63.200 0.068 0.000 0.812 99 S HN 0.359 8.669 8.310 -0.000 0.000 0.500 100 S N 4.627 120.351 115.700 0.041 0.000 2.428 100 S HA 0.012 4.482 4.470 0.001 0.000 0.230 100 S C 1.879 176.487 174.600 0.014 0.000 1.014 100 S CA 0.676 58.887 58.200 0.018 0.000 0.957 100 S CB -0.110 63.081 63.200 -0.015 0.000 0.784 100 S HN 0.736 9.046 8.310 -0.000 0.000 0.499 101 R N 0.925 121.435 120.500 0.016 0.000 2.112 101 R HA 0.187 4.527 4.340 0.001 0.000 0.216 101 R C -0.219 176.099 176.300 0.029 0.000 1.080 101 R CA 0.675 56.787 56.100 0.021 0.000 0.996 101 R CB 0.017 30.330 30.300 0.021 0.000 0.902 101 R HN 0.275 8.544 8.270 -0.000 0.000 0.449 102 N N 0.362 119.083 118.700 0.035 0.000 2.664 102 N HA 0.155 4.895 4.740 0.001 0.000 0.257 102 N C -2.404 173.129 175.510 0.038 0.000 1.108 102 N CA -1.186 51.886 53.050 0.036 0.000 0.822 102 N CB 2.070 40.580 38.487 0.038 0.000 1.199 102 N HN -0.186 8.194 8.380 -0.000 0.000 0.529 103 P HA -0.164 4.256 4.420 -0.000 0.000 0.223 103 P C 0.615 177.937 177.300 0.036 0.000 1.144 103 P CA 1.124 64.246 63.100 0.036 0.000 0.783 103 P CB 0.371 32.088 31.700 0.030 0.000 0.771 104 E N -1.034 119.186 120.200 0.034 0.000 2.481 104 E HA 0.042 4.393 4.350 0.001 0.000 0.195 104 E C 0.913 177.534 176.600 0.035 0.000 1.047 104 E CA 0.273 56.692 56.400 0.032 0.000 0.867 104 E CB -0.139 29.578 29.700 0.028 0.000 0.858 104 E HN 0.168 8.528 8.360 -0.000 0.000 0.513 108 K N 1.968 122.422 120.400 0.089 0.000 2.206 108 K HA 0.416 4.736 4.320 0.001 0.000 0.264 108 K C -0.988 175.666 176.600 0.091 0.000 0.967 108 K CA -0.423 55.885 56.287 0.035 0.000 0.844 108 K CB 0.945 33.440 32.500 -0.008 0.000 1.099 108 K HN 0.451 8.701 8.250 -0.000 0.000 0.441 109 K N 3.291 123.585 120.400 -0.176 0.000 2.435 109 K HA 0.467 4.788 4.320 0.001 0.000 0.251 109 K C -1.543 174.667 176.600 -0.649 0.000 0.954 109 K CA -1.131 54.986 56.287 -0.285 0.000 0.820 109 K CB 1.845 34.273 32.500 -0.121 0.000 1.292 109 K HN 0.266 8.516 8.250 -0.000 0.000 0.436 110 L N 2.775 123.730 121.223 -0.445 0.000 2.529 110 L HA 0.440 4.780 4.340 0.001 0.000 0.260 110 L C -2.020 174.621 176.870 -0.382 0.000 0.997 110 L CA -0.223 54.451 54.840 -0.277 0.000 0.885 110 L CB 0.523 42.612 42.059 0.051 0.000 1.185 110 L HN 0.505 8.735 8.230 -0.000 0.000 0.442 111 F N 2.913 122.948 119.950 0.142 0.000 2.366 111 F HA 0.701 5.228 4.527 0.001 0.000 0.366 111 F C 0.479 176.345 175.800 0.110 0.000 1.096 111 F CA -0.414 57.638 58.000 0.087 0.000 1.060 111 F CB 1.923 40.972 39.000 0.081 0.000 1.282 111 F HN 0.365 8.665 8.300 -0.000 0.000 0.450 112 T N 1.714 116.369 114.554 0.168 0.000 2.956 112 T HA 0.508 4.858 4.350 0.001 0.000 0.312 112 T C -0.787 173.923 174.700 0.016 0.000 1.151 112 T CA -0.378 61.781 62.100 0.098 0.000 1.024 112 T CB 1.274 70.194 68.868 0.086 0.000 1.140 112 T HN 0.354 8.594 8.240 -0.000 0.000 0.473 113 T N 4.910 119.462 114.554 -0.003 0.000 2.758 113 T HA 0.615 4.966 4.350 0.001 0.000 0.285 113 T C -0.265 174.401 174.700 -0.055 0.000 0.981 113 T CA -0.368 61.706 62.100 -0.043 0.000 0.965 113 T CB 0.156 69.002 68.868 -0.037 0.000 0.927 113 T HN 0.473 8.713 8.240 -0.000 0.000 0.448 114 I N 4.330 124.848 120.570 -0.086 0.000 2.433 114 I HA 0.558 4.728 4.170 0.001 0.000 0.292 114 I C 0.044 176.102 176.117 -0.099 0.000 1.001 114 I CA -0.893 60.353 61.300 -0.091 0.000 1.119 114 I CB 1.517 39.449 38.000 -0.114 0.000 1.289 114 I HN 0.557 8.767 8.210 -0.000 0.000 0.438 115 K N 3.572 123.927 120.400 -0.075 0.000 2.533 115 K HA 0.721 5.041 4.320 0.001 0.000 0.272 115 K C -0.419 176.148 176.600 -0.055 0.000 0.985 115 K CA -0.978 55.265 56.287 -0.073 0.000 0.876 115 K CB 1.652 34.112 32.500 -0.066 0.000 1.452 115 K HN 0.560 8.810 8.250 -0.000 0.000 0.439 116 G N -0.867 107.901 108.800 -0.053 0.000 2.569 116 G HA2 0.388 4.349 3.960 0.001 0.000 0.249 116 G HA3 0.388 4.349 3.960 0.001 0.000 0.249 116 G C 0.869 175.742 174.900 -0.045 0.000 1.216 116 G CA 0.049 45.123 45.100 -0.044 0.000 0.845 116 G HN 1.286 9.576 8.290 -0.000 0.000 0.568 117 G N -0.422 108.349 108.800 -0.048 0.000 2.195 117 G HA2 -0.220 3.741 3.960 0.001 0.000 0.246 117 G HA3 -0.220 3.741 3.960 0.001 0.000 0.246 117 G C 0.432 175.305 174.900 -0.046 0.000 0.984 117 G CA 0.744 45.816 45.100 -0.046 0.000 0.633 117 G HN 0.997 9.287 8.290 -0.000 0.000 0.525 118 R N -0.707 119.765 120.500 -0.047 0.000 2.629 118 R HA 0.594 4.934 4.340 0.001 0.000 0.266 118 R C -1.060 175.213 176.300 -0.046 0.000 1.051 118 R CA -0.950 55.123 56.100 -0.044 0.000 0.895 118 R CB 0.708 30.985 30.300 -0.038 0.000 1.246 118 R HN 0.133 8.403 8.270 -0.000 0.000 0.459 119 L N 4.055 125.249 121.223 -0.048 0.000 2.305 119 L HA 0.312 4.653 4.340 0.001 0.000 0.281 119 L C 0.414 177.263 176.870 -0.035 0.000 1.085 119 L CA -0.811 54.000 54.840 -0.047 0.000 0.813 119 L CB 1.023 43.044 42.059 -0.062 0.000 1.157 119 L HN 0.746 8.976 8.230 -0.000 0.000 0.436 120 N N 2.631 121.313 118.700 -0.030 0.000 2.322 120 N HA -0.027 4.713 4.740 0.001 0.000 0.270 120 N C 0.679 176.186 175.510 -0.004 0.000 1.286 120 N CA -0.464 52.575 53.050 -0.020 0.000 0.948 120 N CB 0.083 38.557 38.487 -0.021 0.000 1.164 120 N HN 0.594 8.974 8.380 -0.000 0.000 0.551 121 N N -0.271 118.430 118.700 0.002 0.000 2.453 121 N HA -0.125 4.615 4.740 0.001 0.000 0.183 121 N C 0.932 176.471 175.510 0.048 0.000 1.041 121 N CA 0.859 53.917 53.050 0.013 0.000 0.900 121 N CB -0.347 38.138 38.487 -0.003 0.000 0.961 121 N HN 0.619 8.999 8.380 -0.000 0.000 0.443 122 L N -0.807 120.453 121.223 0.061 0.000 2.592 122 L HA 0.293 4.633 4.340 0.001 0.000 0.227 122 L C 1.218 178.216 176.870 0.212 0.000 1.127 122 L CA 0.344 55.263 54.840 0.132 0.000 0.884 122 L CB -0.260 41.855 42.059 0.093 0.000 1.065 122 L HN 0.328 8.558 8.230 -0.000 0.000 0.457 123 G N 0.695 109.562 108.800 0.113 0.000 2.141 123 G HA2 -0.251 3.709 3.960 0.001 0.000 0.242 123 G HA3 -0.251 3.709 3.960 0.001 0.000 0.242 123 G C 0.057 174.955 174.900 -0.003 0.000 0.982 123 G CA -0.222 44.900 45.100 0.037 0.000 0.662 123 G HN 0.221 8.511 8.290 -0.000 0.000 0.527 124 L N 0.220 121.436 121.223 -0.012 0.000 2.325 124 L HA 0.855 5.195 4.340 0.001 0.000 0.279 124 L C 0.562 177.416 176.870 -0.027 0.000 1.054 124 L CA -0.358 54.456 54.840 -0.044 0.000 0.804 124 L CB 2.037 44.010 42.059 -0.143 0.000 1.200 124 L HN 0.205 8.435 8.230 -0.000 0.000 0.436 125 T N 2.357 116.918 114.554 0.012 0.000 2.792 125 T HA 0.647 4.998 4.350 0.001 0.000 0.303 125 T C -1.326 173.409 174.700 0.059 0.000 1.310 125 T CA -0.489 61.617 62.100 0.010 0.000 1.007 125 T CB 1.237 70.099 68.868 -0.011 0.000 1.335 125 T HN 0.357 8.597 8.240 -0.000 0.000 0.504 126 L N 3.140 124.379 121.223 0.026 0.000 2.342 126 L HA 0.683 5.024 4.340 0.001 0.000 0.271 126 L C 0.147 177.053 176.870 0.061 0.000 1.008 126 L CA -1.022 53.853 54.840 0.058 0.000 0.818 126 L CB 2.005 44.049 42.059 -0.026 0.000 1.296 126 L HN 0.871 9.101 8.230 -0.000 0.000 0.427 127 N N 0.847 119.623 118.700 0.127 0.000 2.697 127 N HA 0.891 5.631 4.740 0.001 0.000 0.272 127 N C -1.503 174.063 175.510 0.092 0.000 1.381 127 N CA -0.879 52.212 53.050 0.067 0.000 0.797 127 N CB 2.598 41.090 38.487 0.009 0.000 1.523 127 N HN 0.626 9.006 8.380 -0.000 0.000 0.518 128 A N 0.073 122.917 122.820 0.040 0.000 2.488 128 A HA 0.467 4.788 4.320 0.001 0.000 0.298 128 A C -0.273 177.286 177.584 -0.042 0.000 1.044 128 A CA -0.704 51.353 52.037 0.033 0.000 0.693 128 A CB 1.878 20.893 19.000 0.024 0.000 1.272 128 A HN 0.648 8.798 8.150 -0.000 0.000 0.402 129 K N 0.876 121.212 120.400 -0.107 0.000 2.262 129 K HA 0.209 4.529 4.320 0.001 0.000 0.200 129 K C 0.249 176.467 176.600 -0.637 0.000 1.058 129 K CA 1.200 57.256 56.287 -0.385 0.000 0.974 129 K CB 0.094 32.319 32.500 -0.457 0.000 0.910 129 K HN 0.858 9.108 8.250 -0.000 0.000 0.484 130 H N -2.096 117.007 119.070 0.055 0.000 2.960 130 H HA 0.390 4.946 4.556 0.001 0.000 0.338 130 H C 0.467 175.831 175.328 0.060 0.000 1.261 130 H CA -0.266 55.810 56.048 0.048 0.000 1.136 130 H CB 1.483 31.271 29.762 0.044 0.000 1.875 130 H HN -0.061 8.219 8.280 -0.000 0.000 0.550 131 A N 0.606 123.538 122.820 0.187 0.000 2.070 131 A HA -0.156 4.164 4.320 0.001 0.000 0.220 131 A C 1.789 179.469 177.584 0.160 0.000 1.159 131 A CA 1.926 54.045 52.037 0.137 0.000 0.656 131 A CB -0.663 18.398 19.000 0.102 0.000 0.800 131 A HN 0.607 8.757 8.150 -0.000 0.000 0.453 132 S N -1.546 114.261 115.700 0.177 0.000 2.575 132 S HA 0.206 4.676 4.470 0.001 0.000 0.215 132 S C 0.356 175.074 174.600 0.196 0.000 0.966 132 S CA 0.185 58.477 58.200 0.153 0.000 0.911 132 S CB 0.094 63.341 63.200 0.078 0.000 0.780 132 S HN 0.575 8.885 8.310 -0.000 0.000 0.514 133 E N 0.930 121.280 120.200 0.250 0.000 2.914 133 E HA 0.418 4.769 4.350 0.001 0.000 0.246 133 E C -1.513 175.220 176.600 0.223 0.000 1.146 133 E CA -0.293 56.258 56.400 0.252 0.000 0.803 133 E CB 0.571 30.462 29.700 0.318 0.000 1.409 133 E HN 0.412 8.772 8.360 -0.000 0.000 0.392 134 I N 3.133 123.863 120.570 0.266 0.000 2.339 134 I HA 0.306 4.477 4.170 0.001 0.000 0.290 134 I C -0.240 176.102 176.117 0.375 0.000 0.994 134 I CA -0.746 60.705 61.300 0.251 0.000 1.191 134 I CB 1.144 39.253 38.000 0.181 0.000 1.343 134 I HN 0.274 8.485 8.210 -0.000 0.000 0.458 135 N N 6.424 125.330 118.700 0.343 0.000 2.405 135 N HA 0.443 5.183 4.740 0.001 0.000 0.299 135 N C -1.020 174.713 175.510 0.371 0.000 1.075 135 N CA -0.655 52.651 53.050 0.426 0.000 0.884 135 N CB 2.715 41.506 38.487 0.507 0.000 1.194 135 N HN 0.326 8.706 8.380 -0.000 0.000 0.491 136 L N 2.494 123.902 121.223 0.308 0.000 2.275 136 L HA 0.455 4.796 4.340 0.001 0.000 0.288 136 L C -1.415 175.457 176.870 0.004 0.000 1.046 136 L CA -0.299 54.659 54.840 0.197 0.000 0.805 136 L CB 0.171 42.399 42.059 0.281 0.000 1.193 136 L HN 0.410 8.640 8.230 -0.000 0.000 0.426 137 Y N 3.911 124.250 120.300 0.066 0.000 2.485 137 Y HA 0.383 4.933 4.550 0.001 0.000 0.345 137 Y C -1.157 174.788 175.900 0.075 0.000 0.998 137 Y CA -0.382 57.764 58.100 0.076 0.000 1.059 137 Y CB 1.828 40.334 38.460 0.076 0.000 1.234 137 Y HN 0.562 8.842 8.280 -0.000 0.000 0.461 138 Y N 4.247 124.631 120.300 0.141 0.000 2.353 138 Y HA 0.323 4.873 4.550 0.001 0.000 0.340 138 Y C 0.401 176.403 175.900 0.169 0.000 0.972 138 Y CA -0.800 57.365 58.100 0.108 0.000 1.157 138 Y CB 0.089 38.663 38.460 0.190 0.000 1.157 138 Y HN 0.925 9.205 8.280 -0.000 0.000 0.495 139 Q N 1.974 121.542 119.800 -0.387 0.000 2.015 139 Q HA -0.363 3.977 4.340 0.001 0.000 0.393 139 Q C -0.075 175.904 176.000 -0.036 0.000 0.701 139 Q CA 1.997 57.621 55.803 -0.298 0.000 0.921 139 Q CB -0.927 27.523 28.738 -0.480 0.000 2.909 139 Q HN 0.753 9.023 8.270 -0.000 0.000 0.814 140 D N 1.012 121.428 120.400 0.026 0.000 2.363 140 D HA 0.096 4.736 4.640 0.001 0.000 0.214 140 D C -0.309 176.202 176.300 0.352 0.000 1.093 140 D CA 0.254 54.334 54.000 0.134 0.000 0.837 140 D CB 0.109 40.944 40.800 0.057 0.000 0.948 140 D HN 0.231 8.601 8.370 -0.000 0.000 0.507 141 E N 1.053 121.468 120.200 0.357 0.000 2.130 141 E HA 0.008 4.358 4.350 0.001 0.000 0.284 141 E C -0.689 176.042 176.600 0.218 0.000 1.018 141 E CA -0.647 55.947 56.400 0.323 0.000 0.817 141 E CB 0.559 30.448 29.700 0.315 0.000 1.078 141 E HN 0.014 8.374 8.360 -0.000 0.000 0.396 142 Y N 5.370 125.608 120.300 -0.102 0.000 2.620 142 Y HA -0.009 4.541 4.550 0.001 0.000 0.330 142 Y C -0.009 175.745 175.900 -0.243 0.000 1.186 142 Y CA 0.560 58.300 58.100 -0.600 0.000 1.467 142 Y CB 0.474 38.694 38.460 -0.400 0.000 1.262 142 Y HN 0.622 8.902 8.280 -0.000 0.000 0.550 143 L N 3.130 123.708 121.223 -1.074 0.000 2.590 143 L HA 0.311 4.651 4.340 0.001 0.000 0.181 143 L C 0.231 176.477 176.870 -1.039 0.000 1.134 143 L CA 0.191 54.585 54.840 -0.744 0.000 0.850 143 L CB -0.164 41.744 42.059 -0.252 0.000 1.172 143 L HN 0.472 8.702 8.230 -0.000 0.000 0.498 144 S N -1.444 113.715 115.700 -0.902 0.000 2.607 144 S HA 0.578 5.049 4.470 0.001 0.000 0.273 144 S C -0.901 173.643 174.600 -0.092 0.000 1.148 144 S CA -0.552 57.369 58.200 -0.465 0.000 0.833 144 S CB 2.527 65.486 63.200 -0.402 0.000 1.130 144 S HN 0.025 8.335 8.310 -0.000 0.000 0.470 145 T N 1.804 116.325 114.554 -0.056 0.000 2.861 145 T HA 0.485 4.835 4.350 0.001 0.000 0.287 145 T C -1.407 173.273 174.700 -0.034 0.000 1.003 145 T CA -0.423 61.781 62.100 0.174 0.000 0.977 145 T CB 0.769 69.771 68.868 0.223 0.000 0.996 145 T HN 0.464 8.704 8.240 -0.000 0.000 0.448 146 W N 1.859 123.219 121.300 0.101 0.000 2.551 146 W HA 0.393 5.054 4.660 0.001 0.000 0.330 146 W C -0.413 176.166 176.519 0.101 0.000 1.063 146 W CA -0.455 56.948 57.345 0.095 0.000 1.222 146 W CB 1.707 31.224 29.460 0.096 0.000 1.349 146 W HN 0.546 8.726 8.180 -0.000 0.000 0.536 147 D N 3.602 124.164 120.400 0.270 0.000 2.462 147 D HA 0.327 4.967 4.640 0.001 0.000 0.249 147 D C -0.808 175.615 176.300 0.205 0.000 1.117 147 D CA -0.103 54.013 54.000 0.194 0.000 0.900 147 D CB 0.253 41.117 40.800 0.106 0.000 1.039 147 D HN 0.146 8.516 8.370 -0.000 0.000 0.516 148 L N 2.947 124.309 121.223 0.233 0.000 2.312 148 L HA 0.390 4.731 4.340 0.001 0.000 0.281 148 L C 0.650 177.581 176.870 0.102 0.000 1.070 148 L CA -0.747 54.236 54.840 0.238 0.000 0.805 148 L CB 1.094 43.368 42.059 0.358 0.000 1.174 148 L HN 0.325 8.555 8.230 -0.000 0.000 0.434 149 N N 2.835 121.513 118.700 -0.038 0.000 2.424 149 N HA 0.199 4.940 4.740 0.001 0.000 0.271 149 N C -0.114 175.231 175.510 -0.275 0.000 0.985 149 N CA -0.461 52.518 53.050 -0.118 0.000 0.921 149 N CB 1.818 40.231 38.487 -0.124 0.000 1.149 149 N HN 0.438 8.818 8.380 -0.000 0.000 0.492 150 L N 2.675 123.829 121.223 -0.115 0.000 2.607 150 L HA 0.172 4.512 4.340 0.001 0.000 0.228 150 L C 2.193 179.029 176.870 -0.057 0.000 1.123 150 L CA 0.441 55.244 54.840 -0.062 0.000 0.890 150 L CB -1.010 41.087 42.059 0.063 0.000 1.103 150 L HN 0.565 8.795 8.230 -0.000 0.000 0.468 151 S N 1.101 116.749 115.700 -0.087 0.000 2.365 151 S HA -0.284 4.186 4.470 0.001 0.000 0.225 151 S C 2.078 176.658 174.600 -0.033 0.000 1.039 151 S CA 2.259 60.429 58.200 -0.049 0.000 1.033 151 S CB 0.040 63.205 63.200 -0.059 0.000 0.887 151 S HN 0.655 8.965 8.310 -0.000 0.000 0.447 152 K N 1.251 121.610 120.400 -0.068 0.000 2.288 152 K HA 0.045 4.366 4.320 0.001 0.000 0.201 152 K C 1.738 178.363 176.600 0.042 0.000 1.048 152 K CA 1.510 57.780 56.287 -0.027 0.000 0.956 152 K CB -0.579 31.892 32.500 -0.047 0.000 0.746 152 K HN 0.687 8.937 8.250 -0.000 0.000 0.461 153 I N -2.015 118.607 120.570 0.088 0.000 3.810 153 I HA 0.194 4.365 4.170 0.001 0.000 0.322 153 I C 0.883 177.153 176.117 0.254 0.000 1.288 153 I CA -0.211 61.206 61.300 0.195 0.000 1.143 153 I CB 0.129 38.305 38.000 0.294 0.000 1.012 153 I HN 0.031 8.241 8.210 -0.000 0.000 0.423 154 E N 2.011 122.313 120.200 0.171 0.000 2.160 154 E HA -0.070 4.281 4.350 0.001 0.000 0.195 154 E C 0.117 176.876 176.600 0.264 0.000 0.991 154 E CA 1.164 57.681 56.400 0.195 0.000 0.810 154 E CB 0.177 29.938 29.700 0.102 0.000 0.742 154 E HN 0.573 8.933 8.360 -0.000 0.000 0.466 155 K N 0.205 120.725 120.400 0.200 0.000 2.427 155 K HA 0.463 4.784 4.320 0.001 0.000 0.252 155 K C -1.504 175.172 176.600 0.127 0.000 0.931 155 K CA -0.796 55.601 56.287 0.184 0.000 0.793 155 K CB 2.445 35.130 32.500 0.308 0.000 1.211 155 K HN -0.143 8.107 8.250 -0.000 0.000 0.426 156 L N 2.310 123.503 121.223 -0.049 0.000 2.409 156 L HA 0.408 4.748 4.340 0.001 0.000 0.272 156 L C -1.522 175.239 176.870 -0.181 0.000 0.980 156 L CA -0.683 54.090 54.840 -0.111 0.000 0.826 156 L CB 2.114 44.046 42.059 -0.212 0.000 1.268 156 L HN 0.376 8.606 8.230 -0.000 0.000 0.407 157 V N 5.962 125.763 119.914 -0.189 0.000 2.333 157 V HA 0.408 4.528 4.120 0.001 0.000 0.274 157 V C -0.426 175.535 176.094 -0.222 0.000 1.028 157 V CA -0.430 61.714 62.300 -0.260 0.000 0.851 157 V CB 1.218 32.810 31.823 -0.384 0.000 1.000 157 V HN 0.606 8.796 8.190 -0.000 0.000 0.456 158 L N 7.710 128.839 121.223 -0.156 0.000 2.305 158 L HA 0.729 5.069 4.340 0.001 0.000 0.284 158 L C -0.505 176.275 176.870 -0.150 0.000 1.013 158 L CA 0.064 54.798 54.840 -0.175 0.000 0.819 158 L CB 1.711 43.690 42.059 -0.134 0.000 1.227 158 L HN 0.406 8.636 8.230 -0.000 0.000 0.417 159 V N 5.443 125.210 119.914 -0.245 0.000 2.540 159 V HA 0.498 4.618 4.120 0.001 0.000 0.302 159 V C -0.559 175.470 176.094 -0.109 0.000 1.035 159 V CA -0.505 61.744 62.300 -0.085 0.000 0.873 159 V CB 1.479 33.263 31.823 -0.066 0.000 0.992 159 V HN 0.520 8.710 8.190 -0.000 0.000 0.428 160 F N 2.436 122.502 119.950 0.194 0.000 2.443 160 F HA 0.799 5.326 4.527 0.001 0.000 0.335 160 F C 0.545 176.405 175.800 0.101 0.000 1.104 160 F CA -0.456 57.636 58.000 0.153 0.000 1.013 160 F CB 1.873 40.940 39.000 0.112 0.000 1.136 160 F HN 0.582 8.882 8.300 -0.000 0.000 0.470 161 A N 2.708 125.623 122.820 0.158 0.000 2.342 161 A HA 0.664 4.985 4.320 0.001 0.000 0.323 161 A C -0.585 176.984 177.584 -0.024 0.000 1.125 161 A CA -0.785 51.155 52.037 -0.162 0.000 0.785 161 A CB 0.767 19.452 19.000 -0.525 0.000 1.221 161 A HN 0.596 8.746 8.150 -0.000 0.000 0.463 162 E N 1.122 121.274 120.200 -0.080 0.000 2.349 162 E HA 0.480 4.830 4.350 0.001 0.000 0.265 162 E C 0.160 176.804 176.600 0.075 0.000 1.064 162 E CA 0.035 56.449 56.400 0.024 0.000 0.886 162 E CB 1.392 31.130 29.700 0.063 0.000 1.036 162 E HN 0.749 9.109 8.360 -0.000 0.000 0.413 163 T N -1.461 113.146 114.554 0.088 0.000 2.907 163 T HA 0.791 5.141 4.350 0.001 0.000 0.292 163 T C 0.265 174.948 174.700 -0.029 0.000 1.043 163 T CA -0.945 61.129 62.100 -0.043 0.000 1.003 163 T CB 0.797 69.536 68.868 -0.216 0.000 1.084 163 T HN 0.456 8.696 8.240 -0.000 0.000 0.483 164 I N -1.481 118.980 120.570 -0.182 0.000 2.828 164 I HA 0.870 5.041 4.170 0.001 0.000 0.302 164 I C 0.277 176.254 176.117 -0.233 0.000 1.101 164 I CA -0.919 60.225 61.300 -0.259 0.000 1.031 164 I CB 1.639 39.359 38.000 -0.466 0.000 1.231 164 I HN 1.298 9.508 8.210 -0.000 0.000 0.427 165 G N 2.799 111.494 108.800 -0.176 0.000 2.730 165 G HA2 -0.162 3.799 3.960 0.001 0.000 0.686 165 G HA3 -0.162 3.799 3.960 0.001 0.000 0.686 165 G C -0.648 174.190 174.900 -0.104 0.000 1.343 165 G CA -0.542 44.476 45.100 -0.137 0.000 0.826 165 G HN 1.134 9.424 8.290 -0.000 0.000 0.582 166 R N 0.662 121.120 120.500 -0.070 0.000 2.489 166 R HA 0.513 4.854 4.340 0.001 0.000 0.287 166 R C 1.125 177.420 176.300 -0.008 0.000 1.053 166 R CA 0.248 56.327 56.100 -0.034 0.000 1.036 166 R CB 0.152 30.440 30.300 -0.019 0.000 0.966 166 R HN 1.774 10.044 8.270 -0.000 0.000 0.432 167 A N 4.447 127.274 122.820 0.011 0.000 2.567 167 A HA -0.008 4.313 4.320 0.001 0.000 0.240 167 A C 0.182 177.830 177.584 0.108 0.000 1.053 167 A CA 0.253 52.323 52.037 0.055 0.000 0.755 167 A CB -0.054 18.977 19.000 0.052 0.000 0.978 167 A HN 1.042 9.192 8.150 -0.000 0.000 0.507 168 N N -0.578 118.230 118.700 0.179 0.000 2.741 168 N HA -0.169 4.571 4.740 0.001 0.000 0.251 168 N C 0.144 175.892 175.510 0.396 0.000 1.112 168 N CA 1.475 54.682 53.050 0.263 0.000 0.750 168 N CB -1.926 36.661 38.487 0.167 0.000 1.119 168 N HN 1.189 9.569 8.380 -0.000 0.000 0.561 169 S N -1.696 114.156 115.700 0.254 0.000 2.690 169 S HA 0.699 5.169 4.470 0.001 0.000 0.291 169 S C -1.732 172.730 174.600 -0.231 0.000 1.138 169 S CA -1.265 56.974 58.200 0.065 0.000 1.013 169 S CB 2.823 66.006 63.200 -0.027 0.000 1.053 169 S HN -0.229 8.081 8.310 -0.000 0.000 0.539 170 P HA 0.019 4.439 4.420 -0.000 0.000 0.222 170 P C 0.392 177.514 177.300 -0.297 0.000 1.147 170 P CA 0.987 63.544 63.100 -0.906 0.000 0.790 170 P CB -0.009 31.172 31.700 -0.865 0.000 0.780 171 E N -0.871 119.208 120.200 -0.201 0.000 2.479 171 E HA 0.020 4.370 4.350 0.001 0.000 0.193 171 E C 0.483 177.027 176.600 -0.093 0.000 1.049 171 E CA 0.002 56.331 56.400 -0.118 0.000 0.870 171 E CB -0.490 29.141 29.700 -0.114 0.000 0.944 171 E HN 0.391 8.751 8.360 -0.000 0.000 0.492 172 E N 1.427 121.586 120.200 -0.068 0.000 2.415 172 E HA -0.011 4.340 4.350 0.001 0.000 0.263 172 E C -0.382 176.099 176.600 -0.199 0.000 0.995 172 E CA 0.300 56.610 56.400 -0.151 0.000 0.915 172 E CB 0.397 30.050 29.700 -0.079 0.000 0.951 172 E HN 0.095 8.455 8.360 -0.000 0.000 0.449 173 Q N 2.615 122.185 119.800 -0.384 0.000 2.413 173 Q HA 0.478 4.818 4.340 0.001 0.000 0.276 173 Q C -1.335 174.420 176.000 -0.408 0.000 1.099 173 Q CA -0.799 54.887 55.803 -0.195 0.000 0.814 173 Q CB 1.860 30.605 28.738 0.012 0.000 1.379 173 Q HN 0.425 8.695 8.270 -0.000 0.000 0.436 174 F N 0.433 120.474 119.950 0.151 0.000 2.539 174 F HA 0.296 4.824 4.527 0.000 0.000 0.318 174 F C -0.434 175.206 175.800 -0.266 0.000 1.135 174 F CA -0.643 57.288 58.000 -0.114 0.000 0.915 174 F CB 1.622 40.435 39.000 -0.311 0.000 1.176 174 F HN 0.492 8.792 8.300 -0.000 0.000 0.440 175 H N 4.165 122.929 119.070 -0.510 0.000 2.638 175 H HA 0.398 4.955 4.556 0.001 0.000 0.317 175 H C -1.308 173.770 175.328 -0.417 0.000 1.006 175 H CA -0.898 54.772 56.048 -0.630 0.000 1.222 175 H CB 0.753 29.741 29.762 -1.290 0.000 1.419 175 H HN 0.486 8.766 8.280 -0.000 0.000 0.489 176 F N 3.958 123.872 119.950 -0.061 0.000 2.438 176 F HA 0.060 4.587 4.527 0.001 0.000 0.360 176 F C 1.571 177.207 175.800 -0.273 0.000 1.118 176 F CA 0.009 57.947 58.000 -0.104 0.000 1.164 176 F CB 1.464 40.448 39.000 -0.025 0.000 1.131 176 F HN 0.586 8.886 8.300 -0.000 0.000 0.527 177 T N -1.357 113.113 114.554 -0.139 0.000 2.959 177 T HA 0.283 4.633 4.350 0.001 0.000 0.254 177 T C 0.356 174.990 174.700 -0.110 0.000 1.003 177 T CA -0.176 61.776 62.100 -0.247 0.000 0.950 177 T CB 0.363 69.028 68.868 -0.338 0.000 1.090 177 T HN 0.168 8.408 8.240 -0.000 0.000 0.503 178 K N 0.974 121.376 120.400 0.002 0.000 2.502 178 K HA 0.866 5.187 4.320 0.001 0.000 0.257 178 K C -1.403 175.223 176.600 0.044 0.000 0.938 178 K CA -0.530 55.745 56.287 -0.020 0.000 0.819 178 K CB 2.566 35.100 32.500 0.057 0.000 1.333 178 K HN 0.290 8.540 8.250 -0.000 0.000 0.434 179 A N 1.911 124.597 122.820 -0.224 0.000 2.594 179 A HA 0.806 5.126 4.320 0.001 0.000 0.295 179 A C -1.881 175.421 177.584 -0.470 0.000 1.071 179 A CA -0.636 51.306 52.037 -0.158 0.000 0.685 179 A CB 1.146 20.063 19.000 -0.138 0.000 1.285 179 A HN 0.592 8.742 8.150 -0.000 0.000 0.405 183 T N -2.059 112.463 114.554 -0.053 0.000 2.804 183 T HA 0.765 5.115 4.350 0.001 0.000 0.290 183 T C -0.529 174.340 174.700 0.281 0.000 1.099 183 T CA -0.678 61.513 62.100 0.152 0.000 1.011 183 T CB 2.222 71.159 68.868 0.113 0.000 1.291 183 T HN 0.591 8.831 8.240 -0.000 0.000 0.523 184 E N -0.123 120.211 120.200 0.223 0.000 2.260 184 E HA -0.153 4.197 4.350 0.001 0.000 0.204 184 E C -0.431 176.262 176.600 0.154 0.000 1.319 184 E CA 0.104 56.599 56.400 0.159 0.000 0.679 184 E CB -1.376 28.395 29.700 0.118 0.000 1.158 184 E HN 0.661 9.021 8.360 -0.000 0.000 0.376 185 I N 1.163 121.812 120.570 0.130 0.000 2.634 185 I HA 0.009 4.180 4.170 0.001 0.000 0.284 185 I C 0.746 176.823 176.117 -0.067 0.000 1.124 185 I CA -0.162 61.098 61.300 -0.067 0.000 1.417 185 I CB 0.413 38.359 38.000 -0.090 0.000 1.396 185 I HN 0.196 8.406 8.210 -0.000 0.000 0.571 186 N N 5.064 123.688 118.700 -0.127 0.000 2.493 186 N HA 0.101 4.841 4.740 0.001 0.000 0.275 186 N C -0.982 174.491 175.510 -0.061 0.000 1.186 186 N CA -0.381 52.626 53.050 -0.071 0.000 0.978 186 N CB 0.775 39.219 38.487 -0.072 0.000 1.184 186 N HN 0.564 8.944 8.380 -0.000 0.000 0.487 187 D N 0.185 120.568 120.400 -0.027 0.000 2.488 187 D HA -0.010 4.630 4.640 0.001 0.000 0.238 187 D C 1.390 177.677 176.300 -0.021 0.000 1.138 187 D CA 0.029 54.022 54.000 -0.011 0.000 0.873 187 D CB 0.474 41.278 40.800 0.006 0.000 1.183 187 D HN 0.528 8.898 8.370 -0.000 0.000 0.458 188 I N -0.115 120.450 120.570 -0.008 0.000 3.728 188 I HA 0.057 4.227 4.170 0.001 0.000 0.307 188 I C 1.369 177.480 176.117 -0.009 0.000 1.276 188 I CA -0.274 61.015 61.300 -0.018 0.000 1.285 188 I CB -0.015 37.980 38.000 -0.008 0.000 1.038 188 I HN 0.222 8.432 8.210 -0.000 0.000 0.445 189 T N 1.599 116.156 114.554 0.005 0.000 2.652 189 T HA -0.211 4.140 4.350 0.001 0.000 0.267 189 T C 2.142 176.832 174.700 -0.016 0.000 1.039 189 T CA 2.448 64.549 62.100 0.002 0.000 1.153 189 T CB -0.405 68.465 68.868 0.003 0.000 0.863 189 T HN 0.712 8.952 8.240 -0.000 0.000 0.428 190 S N 1.688 117.376 115.700 -0.019 0.000 2.423 190 S HA 0.018 4.489 4.470 0.001 0.000 0.231 190 S C 2.093 176.675 174.600 -0.031 0.000 1.014 190 S CA 0.746 58.931 58.200 -0.025 0.000 0.965 190 S CB -0.776 62.411 63.200 -0.022 0.000 0.785 190 S HN 0.467 8.777 8.310 -0.000 0.000 0.495 191 L N 0.454 121.656 121.223 -0.035 0.000 2.156 191 L HA 0.034 4.375 4.340 0.001 0.000 0.208 191 L C 2.549 179.390 176.870 -0.048 0.000 1.095 191 L CA 0.600 55.414 54.840 -0.045 0.000 0.770 191 L CB -0.539 41.486 42.059 -0.056 0.000 0.914 191 L HN 0.290 8.520 8.230 -0.000 0.000 0.439 192 I N 0.274 120.818 120.570 -0.043 0.000 2.163 192 I HA -0.237 3.934 4.170 0.001 0.000 0.240 192 I C 2.227 178.320 176.117 -0.041 0.000 1.081 192 I CA 1.386 62.658 61.300 -0.047 0.000 1.353 192 I CB -1.111 36.870 38.000 -0.033 0.000 1.054 192 I HN 0.353 8.563 8.210 -0.000 0.000 0.407 193 N N 0.820 119.500 118.700 -0.033 0.000 2.166 193 N HA -0.206 4.535 4.740 0.001 0.000 0.186 193 N C 1.339 176.826 175.510 -0.038 0.000 1.019 193 N CA 1.384 54.413 53.050 -0.034 0.000 0.856 193 N CB -0.328 38.139 38.487 -0.034 0.000 0.993 193 N HN 0.364 8.744 8.380 -0.000 0.000 0.426 194 D N -0.684 119.693 120.400 -0.037 0.000 2.340 194 D HA 0.117 4.758 4.640 0.001 0.000 0.220 194 D C 0.714 176.991 176.300 -0.039 0.000 1.039 194 D CA 0.361 54.339 54.000 -0.036 0.000 0.866 194 D CB -0.198 40.582 40.800 -0.033 0.000 0.913 194 D HN 0.308 8.678 8.370 -0.000 0.000 0.523 195 G N -0.188 108.585 108.800 -0.044 0.000 2.147 195 G HA2 -0.290 3.670 3.960 0.001 0.000 0.244 195 G HA3 -0.290 3.670 3.960 0.001 0.000 0.244 195 G C 1.130 176.001 174.900 -0.048 0.000 1.005 195 G CA 0.531 45.602 45.100 -0.048 0.000 0.713 195 G HN 0.296 8.586 8.290 -0.000 0.000 0.515 196 V N -0.131 119.754 119.914 -0.048 0.000 2.302 196 V HA 0.211 4.331 4.120 0.001 0.000 0.243 196 V C 1.920 177.978 176.094 -0.059 0.000 1.036 196 V CA 1.570 63.842 62.300 -0.047 0.000 1.020 196 V CB -0.226 31.571 31.823 -0.043 0.000 0.657 196 V HN 0.416 8.606 8.190 -0.000 0.000 0.453 197 L N 0.795 121.975 121.223 -0.071 0.000 2.395 197 L HA 0.448 4.789 4.340 0.001 0.000 0.269 197 L C -0.250 176.557 176.870 -0.105 0.000 1.133 197 L CA 0.021 54.804 54.840 -0.094 0.000 0.812 197 L CB 1.448 43.443 42.059 -0.105 0.000 1.125 197 L HN 0.232 8.462 8.230 -0.000 0.000 0.452 201 L N 0.965 122.116 121.223 -0.119 0.000 2.307 201 L HA 0.653 4.993 4.340 0.001 0.000 0.282 201 L C -0.243 176.531 176.870 -0.161 0.000 1.051 201 L CA -0.618 54.165 54.840 -0.094 0.000 0.804 201 L CB 1.425 43.464 42.059 -0.033 0.000 1.197 201 L HN 0.459 8.689 8.230 -0.000 0.000 0.431 202 C N 4.854 124.027 119.300 -0.212 0.000 3.445 202 C HA 0.502 4.962 4.460 0.001 0.000 0.213 202 C C -0.133 174.592 174.990 -0.441 0.000 1.319 202 C CA -0.644 58.211 59.018 -0.272 0.000 1.402 202 C CB -0.766 26.960 27.740 -0.022 0.000 1.819 202 C HN 0.528 8.758 8.230 -0.000 0.000 0.491 203 I N 3.157 123.297 120.570 -0.718 0.000 2.474 203 I HA 0.645 4.815 4.170 0.001 0.000 0.294 203 I C -0.445 175.197 176.117 -0.792 0.000 1.005 203 I CA 0.166 61.056 61.300 -0.683 0.000 1.113 203 I CB 1.633 39.195 38.000 -0.729 0.000 1.289 203 I HN 0.514 8.724 8.210 -0.000 0.000 0.436 204 D N 4.076 124.152 120.400 -0.539 0.000 2.664 204 D HA 0.454 5.095 4.640 0.001 0.000 0.292 204 D C -1.242 174.986 176.300 -0.120 0.000 1.214 204 D CA -0.851 53.001 54.000 -0.247 0.000 0.932 204 D CB 1.707 42.505 40.800 -0.003 0.000 1.420 204 D HN 0.531 8.901 8.370 -0.000 0.000 0.471 205 Q N -0.129 119.704 119.800 0.054 0.000 2.281 205 Q HA 0.238 4.578 4.340 0.001 0.000 0.263 205 Q C -1.961 174.096 176.000 0.095 0.000 0.989 205 Q CA -0.669 55.184 55.803 0.084 0.000 0.852 205 Q CB 1.871 30.714 28.738 0.175 0.000 1.337 205 Q HN 0.439 8.709 8.270 -0.000 0.000 0.418 206 D N 5.091 125.536 120.400 0.075 0.000 2.402 206 D HA 0.135 4.775 4.640 0.001 0.000 0.235 206 D C 0.732 177.065 176.300 0.056 0.000 1.226 206 D CA 0.113 54.153 54.000 0.066 0.000 0.918 206 D CB 0.636 41.469 40.800 0.056 0.000 1.043 206 D HN 0.706 9.076 8.370 -0.000 0.000 0.506 207 L N 2.084 123.342 121.223 0.058 0.000 2.179 207 L HA -0.104 4.236 4.340 0.001 0.000 0.208 207 L C 2.410 179.302 176.870 0.037 0.000 1.096 207 L CA 0.337 55.205 54.840 0.047 0.000 0.779 207 L CB -0.238 41.848 42.059 0.045 0.000 0.922 207 L HN 0.251 8.481 8.230 -0.000 0.000 0.443 208 S N 0.120 115.843 115.700 0.038 0.000 2.370 208 S HA -0.168 4.302 4.470 0.001 0.000 0.226 208 S C 1.656 176.273 174.600 0.027 0.000 1.033 208 S CA 1.400 59.619 58.200 0.032 0.000 1.011 208 S CB -0.111 63.109 63.200 0.034 0.000 0.852 208 S HN 0.387 8.697 8.310 -0.000 0.000 0.457 209 K N 1.082 121.499 120.400 0.029 0.000 2.437 209 K HA 0.260 4.580 4.320 0.001 0.000 0.198 209 K C 0.043 176.655 176.600 0.020 0.000 1.024 209 K CA 0.080 56.381 56.287 0.023 0.000 1.148 209 K CB 0.319 32.833 32.500 0.023 0.000 0.860 209 K HN 0.108 8.358 8.250 -0.000 0.000 0.515 210 S N 1.868 117.582 115.700 0.023 0.000 3.631 210 S HA -0.118 4.352 4.470 0.001 0.000 0.366 210 S C -0.195 174.416 174.600 0.019 0.000 0.993 210 S CA 0.948 59.160 58.200 0.021 0.000 1.167 210 S CB -0.946 62.263 63.200 0.015 0.000 0.909 210 S HN 0.269 8.579 8.310 -0.000 0.000 0.478 211 K N 0.827 121.241 120.400 0.024 0.000 2.139 211 K HA 0.656 4.976 4.320 0.001 0.000 0.243 211 K C 1.031 177.646 176.600 0.025 0.000 0.983 211 K CA -0.206 56.092 56.287 0.018 0.000 0.890 211 K CB 0.802 33.312 32.500 0.016 0.000 1.090 211 K HN 0.303 8.553 8.250 -0.000 0.000 0.445 212 G N 1.460 110.267 108.800 0.012 0.000 2.562 212 G HA2 0.323 4.283 3.960 0.001 0.000 0.275 212 G HA3 0.323 4.283 3.960 0.001 0.000 0.275 212 G C -2.246 172.659 174.900 0.007 0.000 1.196 212 G CA -0.898 44.211 45.100 0.015 0.000 0.908 212 G HN 0.298 8.588 8.290 -0.000 0.000 0.524 213 P HA 0.081 4.501 4.420 -0.000 0.000 0.271 213 P C -0.927 176.328 177.300 -0.075 0.000 1.218 213 P CA 0.096 63.130 63.100 -0.111 0.000 0.780 213 P CB 0.732 32.284 31.700 -0.247 0.000 0.901 214 H N 1.315 120.247 119.070 -0.229 0.000 2.673 214 H HA 0.213 4.769 4.556 0.001 0.000 0.293 214 H C -0.801 174.395 175.328 -0.220 0.000 1.065 214 H CA -0.707 55.243 56.048 -0.164 0.000 1.236 214 H CB 0.449 30.158 29.762 -0.088 0.000 1.389 214 H HN 0.252 8.532 8.280 -0.000 0.000 0.481 215 D N 3.974 124.371 120.400 -0.004 0.000 2.313 215 D HA 0.062 4.702 4.640 0.001 0.000 0.239 215 D C 0.665 176.965 176.300 0.001 0.000 1.142 215 D CA -0.432 53.510 54.000 -0.098 0.000 0.847 215 D CB 0.902 41.660 40.800 -0.070 0.000 1.082 215 D HN 0.620 8.990 8.370 -0.000 0.000 0.480 216 R N 2.494 122.948 120.500 -0.077 0.000 2.313 216 R HA 0.308 4.648 4.340 0.001 0.000 0.199 216 R C 0.796 177.184 176.300 0.148 0.000 0.958 216 R CA 0.331 56.438 56.100 0.012 0.000 1.047 216 R CB 0.058 30.384 30.300 0.043 0.000 0.955 216 R HN 0.643 8.913 8.270 -0.000 0.000 0.481 217 G N 1.957 110.866 108.800 0.181 0.000 3.019 217 G HA2 -0.145 3.816 3.960 0.001 0.000 0.686 217 G HA3 -0.145 3.816 3.960 0.001 0.000 0.686 217 G C -2.870 172.287 174.900 0.429 0.000 1.056 217 G CA -1.304 43.955 45.100 0.266 0.000 0.774 217 G HN -0.094 8.196 8.290 -0.000 0.000 0.583 218 P HA 0.202 4.622 4.420 -0.000 0.000 0.263 218 P C -0.245 177.197 177.300 0.236 0.000 1.195 218 P CA 0.261 63.534 63.100 0.288 0.000 0.762 218 P CB 0.271 32.163 31.700 0.321 0.000 0.799 219 H N 2.236 121.225 119.070 -0.134 0.000 2.552 219 H HA 0.343 4.900 4.556 0.001 0.000 0.311 219 H C -0.111 174.984 175.328 -0.388 0.000 1.071 219 H CA -0.774 55.063 56.048 -0.351 0.000 1.307 219 H CB 0.267 29.869 29.762 -0.267 0.000 1.416 219 H HN 0.283 8.563 8.280 -0.000 0.000 0.464 220 L N 4.496 125.447 121.223 -0.454 0.000 2.319 220 L HA 0.363 4.704 4.340 0.001 0.000 0.280 220 L C -0.214 176.428 176.870 -0.380 0.000 1.099 220 L CA 0.175 54.714 54.840 -0.502 0.000 0.828 220 L CB -0.024 41.518 42.059 -0.861 0.000 1.150 220 L HN 0.637 8.867 8.230 -0.000 0.000 0.442 221 R N 5.293 125.649 120.500 -0.240 0.000 2.836 221 R HA 0.721 5.061 4.340 0.001 0.000 0.269 221 R C -1.456 174.776 176.300 -0.114 0.000 1.010 221 R CA -1.040 54.969 56.100 -0.151 0.000 0.930 221 R CB 2.294 32.538 30.300 -0.093 0.000 1.218 221 R HN 0.650 8.920 8.270 -0.000 0.000 0.473 222 I N 1.318 121.847 120.570 -0.068 0.000 2.692 222 I HA 0.363 4.533 4.170 0.001 0.000 0.293 222 I C -2.726 173.382 176.117 -0.015 0.000 1.200 222 I CA -2.583 58.691 61.300 -0.042 0.000 1.036 222 I CB 3.183 41.166 38.000 -0.029 0.000 1.258 222 I HN 0.346 8.556 8.210 -0.000 0.000 0.421 223 P HA 0.118 4.538 4.420 -0.000 0.000 0.268 223 P C 0.801 178.111 177.300 0.016 0.000 1.205 223 P CA -0.214 62.887 63.100 0.001 0.000 0.771 223 P CB 0.485 32.180 31.700 -0.008 0.000 0.858 224 I N 2.109 122.700 120.570 0.035 0.000 2.248 224 I HA -0.232 3.938 4.170 0.001 0.000 0.248 224 I C 2.072 178.196 176.117 0.010 0.000 1.107 224 I CA 2.162 63.492 61.300 0.050 0.000 1.373 224 I CB -1.944 36.121 38.000 0.108 0.000 1.055 224 I HN 0.378 8.588 8.210 -0.000 0.000 0.418 225 S N 0.478 116.176 115.700 -0.004 0.000 2.469 225 S HA -0.131 4.339 4.470 0.001 0.000 0.238 225 S C 1.551 176.143 174.600 -0.014 0.000 0.998 225 S CA 0.762 58.950 58.200 -0.020 0.000 0.957 225 S CB -0.358 62.830 63.200 -0.020 0.000 0.764 225 S HN 0.518 8.828 8.310 -0.000 0.000 0.514 226 K N 0.245 120.643 120.400 -0.003 0.000 2.387 226 K HA 0.403 4.724 4.320 0.001 0.000 0.203 226 K C 1.066 177.677 176.600 0.018 0.000 1.030 226 K CA -0.170 56.117 56.287 -0.001 0.000 1.099 226 K CB 0.045 32.538 32.500 -0.011 0.000 0.863 226 K HN 0.281 8.531 8.250 -0.000 0.000 0.529 227 L N 1.897 123.143 121.223 0.039 0.000 2.191 227 L HA -0.224 4.117 4.340 0.001 0.000 0.212 227 L C 1.860 178.806 176.870 0.127 0.000 1.103 227 L CA 1.312 56.216 54.840 0.108 0.000 0.769 227 L CB -0.389 41.737 42.059 0.112 0.000 0.908 227 L HN 0.330 8.560 8.230 -0.000 0.000 0.438 228 D N -0.788 119.649 120.400 0.062 0.000 2.350 228 D HA -0.175 4.465 4.640 0.001 0.000 0.216 228 D C 1.658 177.981 176.300 0.039 0.000 0.968 228 D CA 0.828 54.863 54.000 0.058 0.000 0.894 228 D CB -0.157 40.658 40.800 0.026 0.000 0.909 228 D HN 0.165 8.535 8.370 -0.000 0.000 0.520 229 K N -0.299 120.111 120.400 0.017 0.000 2.314 229 K HA 0.086 4.407 4.320 0.001 0.000 0.198 229 K C 1.837 178.410 176.600 -0.046 0.000 1.045 229 K CA 0.089 56.369 56.287 -0.011 0.000 0.988 229 K CB -0.052 32.436 32.500 -0.020 0.000 0.783 229 K HN 0.225 8.475 8.250 -0.000 0.000 0.484 230 L N -0.583 120.600 121.223 -0.066 0.000 2.253 230 L HA 0.134 4.474 4.340 0.001 0.000 0.205 230 L C -0.196 176.435 176.870 -0.398 0.000 1.078 230 L CA 1.049 55.742 54.840 -0.246 0.000 0.805 230 L CB 0.175 42.047 42.059 -0.312 0.000 0.963 230 L HN -0.058 8.172 8.230 -0.000 0.000 0.459 231 Y N -0.895 119.413 120.300 0.012 0.000 2.376 231 Y HA 0.434 4.984 4.550 0.001 0.000 0.340 231 Y C 1.181 177.091 175.900 0.018 0.000 0.965 231 Y CA -0.733 57.379 58.100 0.020 0.000 1.078 231 Y CB 1.368 39.842 38.460 0.024 0.000 1.193 231 Y HN -0.187 8.093 8.280 -0.000 0.000 0.452 232 R N 0.936 121.534 120.500 0.164 0.000 2.240 232 R HA 0.001 4.341 4.340 0.001 0.000 0.203 232 R C -0.249 176.111 176.300 0.101 0.000 1.011 232 R CA 0.445 56.605 56.100 0.101 0.000 1.007 232 R CB 0.138 30.480 30.300 0.070 0.000 0.911 232 R HN 0.565 8.835 8.270 -0.000 0.000 0.468 233 N N 0.310 119.087 118.700 0.128 0.000 2.410 233 N HA 0.353 5.094 4.740 0.001 0.000 0.287 233 N C -1.599 173.955 175.510 0.074 0.000 1.044 233 N CA -0.389 52.715 53.050 0.089 0.000 0.881 233 N CB 1.369 39.903 38.487 0.078 0.000 1.405 233 N HN -0.103 8.277 8.380 -0.000 0.000 0.490 234 I N 1.891 122.498 120.570 0.061 0.000 2.468 234 I HA 0.291 4.462 4.170 0.001 0.000 0.285 234 I C -0.729 175.442 176.117 0.090 0.000 1.039 234 I CA -0.578 60.755 61.300 0.055 0.000 1.074 234 I CB 1.894 39.918 38.000 0.040 0.000 1.228 234 I HN 0.479 8.689 8.210 -0.000 0.000 0.436 235 E N 6.264 126.519 120.200 0.092 0.000 2.187 235 E HA 0.401 4.752 4.350 0.001 0.000 0.268 235 E C -0.650 175.997 176.600 0.078 0.000 0.896 235 E CA -1.011 55.434 56.400 0.073 0.000 0.766 235 E CB 1.834 31.546 29.700 0.020 0.000 1.142 235 E HN 0.449 8.809 8.360 -0.000 0.000 0.408 236 R N 4.191 124.714 120.500 0.038 0.000 2.401 236 R HA 0.131 4.472 4.340 0.001 0.000 0.299 236 R C 0.247 176.444 176.300 -0.171 0.000 1.064 236 R CA 0.350 56.345 56.100 -0.176 0.000 1.000 236 R CB 0.361 30.572 30.300 -0.147 0.000 0.973 236 R HN 0.682 8.952 8.270 -0.000 0.000 0.438 237 L N 3.721 124.792 121.223 -0.254 0.000 2.470 237 L HA 0.299 4.639 4.340 0.001 0.000 0.219 237 L C 0.148 176.905 176.870 -0.189 0.000 1.071 237 L CA -0.010 54.729 54.840 -0.169 0.000 0.850 237 L CB 0.084 42.038 42.059 -0.175 0.000 1.040 237 L HN 0.509 8.739 8.230 -0.000 0.000 0.475 238 L N 0.000 121.050 121.223 -0.288 0.000 2.949 238 L HA 0.000 4.340 4.340 0.001 0.000 0.249 238 L CA 0.000 54.646 54.840 -0.323 0.000 0.813 238 L CB 0.000 41.840 42.059 -0.366 0.000 0.961 238 L HN 0.000 8.230 8.230 -0.000 0.000 0.502