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 1t17_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHRHVVTKVL PYTPDQLFEL VGDVDAYPKF VPWITGMRTW NGRVDGAVST DATA SEQUENCE VDAEAQVGFS FLREKFATRV RRDKDARSID VSLLYGPFKR LNNGWRFMPE DATA SEQUENCE GDATRVEFVI EFAFKSALLD AMLAANVDRA AGKLIACFEA RAQQLHGA 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 4.458 4.480 -0.036 0.000 0.227 1 M C 0.000 176.330 176.300 0.051 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 H N -0.961 118.056 119.070 -0.089 0.000 3.046 2 H HA 0.036 4.563 4.556 -0.049 0.000 0.303 2 H C -1.262 173.941 175.328 -0.209 0.000 1.002 2 H CA -0.490 55.507 56.048 -0.086 0.000 1.460 2 H CB 0.365 30.132 29.762 0.008 0.000 1.493 2 H HN 0.194 8.462 8.280 -0.021 0.000 0.559 3 R N 5.402 125.880 120.500 -0.036 0.000 2.294 3 R HA 0.556 4.952 4.340 -0.254 -0.209 0.319 3 R C -1.028 175.230 176.300 -0.070 0.000 0.984 3 R CA -1.238 54.788 56.100 -0.123 0.000 0.861 3 R CB 1.676 31.928 30.300 -0.079 0.000 1.104 3 R HN 0.210 8.487 8.270 0.012 0.000 0.451 4 H N 7.755 126.686 119.070 -0.231 0.000 2.467 4 H HA 0.212 4.701 4.556 -0.113 0.000 0.326 4 H C -1.110 174.166 175.328 -0.086 0.000 1.094 4 H CA -0.302 55.657 56.048 -0.147 0.000 1.253 4 H CB 2.367 32.036 29.762 -0.156 0.000 1.439 4 H HN 0.660 8.871 8.280 -0.115 0.000 0.479 5 V N 5.324 125.186 119.914 -0.087 0.000 2.427 5 V HA 0.227 4.466 4.120 0.008 -0.114 0.286 5 V C -0.498 175.594 176.094 -0.004 0.000 1.034 5 V CA -1.472 60.807 62.300 -0.035 0.000 0.893 5 V CB 0.371 32.156 31.823 -0.063 0.000 0.982 5 V HN 0.408 8.457 8.190 -0.235 0.000 0.452 6 V N 8.390 128.332 119.914 0.046 0.000 2.419 6 V HA 0.211 4.352 4.120 0.035 0.000 0.287 6 V C -1.230 174.899 176.094 0.059 0.000 1.017 6 V CA -0.701 61.634 62.300 0.060 0.000 0.844 6 V CB 1.670 33.539 31.823 0.077 0.000 1.011 6 V HN 0.366 8.602 8.190 0.076 0.000 0.429 7 T N 8.963 123.532 114.554 0.024 0.000 2.824 7 T HA 0.746 5.292 4.350 -0.008 -0.201 0.280 7 T C -0.831 173.882 174.700 0.022 0.000 0.995 7 T CA -0.806 61.297 62.100 0.006 0.000 1.009 7 T CB 1.606 70.466 68.868 -0.015 0.000 0.955 7 T HN 0.220 8.469 8.240 0.015 0.000 0.452 8 K N 4.622 125.037 120.400 0.024 0.000 2.512 8 K HA 0.498 4.840 4.320 0.037 0.000 0.263 8 K C -2.144 174.481 176.600 0.042 0.000 0.966 8 K CA -1.172 55.143 56.287 0.046 0.000 0.851 8 K CB 3.332 35.886 32.500 0.090 0.000 1.395 8 K HN 0.959 9.209 8.250 0.001 0.000 0.440 9 V N 1.974 121.914 119.914 0.043 0.000 2.686 9 V HA 0.877 5.240 4.120 0.058 -0.208 0.306 9 V C -1.282 174.845 176.094 0.055 0.000 1.065 9 V CA -1.406 60.922 62.300 0.047 0.000 0.894 9 V CB 2.571 34.412 31.823 0.029 0.000 1.004 9 V HN 0.281 8.495 8.190 0.039 0.000 0.424 10 L N 5.351 126.626 121.223 0.086 0.000 2.438 10 L HA 0.566 4.991 4.340 0.141 0.000 0.270 10 L C -1.842 175.161 176.870 0.223 0.000 0.972 10 L CA -3.284 51.655 54.840 0.165 0.000 0.831 10 L CB 3.029 45.099 42.059 0.018 0.000 1.273 10 L HN 0.511 8.803 8.230 0.103 0.000 0.405 11 P HA 0.166 4.557 4.420 -0.049 0.000 0.226 11 P C -1.732 175.338 177.300 -0.384 0.000 1.783 11 P CA -0.321 62.695 63.100 -0.140 0.000 0.980 11 P CB -1.690 29.879 31.700 -0.218 0.000 1.967 12 Y N 0.035 120.286 120.300 -0.082 0.000 2.634 12 Y HA 0.339 4.784 4.550 -0.175 0.000 0.340 12 Y C -0.239 175.692 175.900 0.053 0.000 1.058 12 Y CA -1.692 56.363 58.100 -0.075 0.000 1.081 12 Y CB 3.817 42.228 38.460 -0.081 0.000 1.295 12 Y HN 0.047 8.415 8.280 0.244 0.058 0.487 13 T N -0.420 114.307 114.554 0.289 0.000 2.813 13 T HA 0.302 4.768 4.350 0.192 0.000 0.297 13 T C 0.151 175.020 174.700 0.282 0.000 1.036 13 T CA -2.333 59.918 62.100 0.251 0.000 1.044 13 T CB 0.006 69.026 68.868 0.253 0.000 0.993 13 T HN 0.315 8.770 8.240 0.359 0.000 0.535 14 P HA -0.004 4.606 4.420 0.316 0.000 0.242 14 P C 0.089 177.569 177.300 0.300 0.000 1.197 14 P CA 0.665 63.941 63.100 0.294 0.000 0.765 14 P CB 0.086 31.958 31.700 0.286 0.000 0.936 15 D N -1.383 119.176 120.400 0.265 0.000 2.097 15 D HA -0.226 4.580 4.640 0.277 0.000 0.197 15 D C 2.136 178.580 176.300 0.240 0.000 0.984 15 D CA 3.399 57.541 54.000 0.235 0.000 0.826 15 D CB 0.073 40.964 40.800 0.150 0.000 0.973 15 D HN 0.113 8.552 8.370 0.249 0.080 0.460 16 Q N -0.827 119.130 119.800 0.261 0.000 2.248 16 Q HA -0.282 4.185 4.340 0.211 0.000 0.208 16 Q C 2.396 178.483 176.000 0.145 0.000 0.984 16 Q CA 2.588 58.553 55.803 0.269 0.000 0.875 16 Q CB -0.325 28.668 28.738 0.424 0.000 0.910 16 Q HN -0.041 8.407 8.270 0.296 0.000 0.433 17 L N -1.797 119.505 121.223 0.132 0.000 2.093 17 L HA -0.327 3.860 4.340 -0.254 0.000 0.208 17 L C 1.596 178.336 176.870 -0.215 0.000 1.085 17 L CA 2.552 57.307 54.840 -0.142 0.000 0.755 17 L CB -0.543 41.380 42.059 -0.226 0.000 0.904 17 L HN -0.380 7.848 8.230 0.225 0.138 0.435 18 F N -0.904 118.973 119.950 -0.121 0.000 2.147 18 F HA -0.544 3.946 4.527 -0.062 0.000 0.301 18 F C 1.535 177.235 175.800 -0.168 0.000 1.084 18 F CA 4.022 61.969 58.000 -0.089 0.000 1.268 18 F CB -0.097 38.899 39.000 -0.007 0.000 1.009 18 F HN -0.124 8.237 8.300 0.284 0.109 0.486 19 E N -2.668 117.560 120.200 0.047 0.000 2.216 19 E HA -0.259 4.082 4.350 -0.014 0.000 0.192 19 E C 1.701 178.105 176.600 -0.327 0.000 0.988 19 E CA 2.330 58.681 56.400 -0.082 0.000 0.834 19 E CB -0.082 29.596 29.700 -0.038 0.000 0.772 19 E HN -0.558 7.739 8.360 0.071 0.106 0.479 20 L N -0.723 120.202 121.223 -0.497 0.000 2.109 20 L HA -0.231 3.646 4.340 -0.771 0.000 0.207 20 L C 2.866 179.107 176.870 -1.048 0.000 1.086 20 L CA 2.680 56.992 54.840 -0.881 0.000 0.760 20 L CB 0.183 41.543 42.059 -1.166 0.000 0.910 20 L HN -0.182 7.647 8.230 -0.415 0.152 0.437 21 V N -0.517 118.928 119.914 -0.782 0.000 2.407 21 V HA -0.364 3.274 4.120 -0.802 0.000 0.248 21 V C 1.329 177.154 176.094 -0.447 0.000 1.055 21 V CA 4.152 66.091 62.300 -0.602 0.000 1.049 21 V CB -0.344 31.278 31.823 -0.335 0.000 0.662 21 V HN 0.690 8.408 8.190 -0.608 0.107 0.455 22 G N -4.099 104.472 108.800 -0.381 0.000 3.337 22 G HA2 0.187 4.006 3.960 -0.235 0.000 0.246 22 G HA3 0.187 4.028 3.960 -0.198 0.000 0.246 22 G C -0.625 174.037 174.900 -0.396 0.000 1.131 22 G CA -0.547 44.382 45.100 -0.285 0.000 0.773 22 G HN -0.557 7.424 8.290 -0.365 0.090 0.544 23 D N 0.415 120.482 120.400 -0.556 0.000 2.315 23 D HA -0.310 3.821 4.640 -0.928 -0.048 0.211 23 D C 1.164 176.898 176.300 -0.944 0.000 0.977 23 D CA 2.671 56.169 54.000 -0.837 0.000 0.894 23 D CB 0.301 40.711 40.800 -0.650 0.000 0.910 23 D HN -0.205 7.582 8.370 -0.600 0.223 0.490 24 V N -9.383 110.272 119.914 -0.432 0.000 2.913 24 V HA -0.260 3.814 4.120 -0.077 0.000 0.260 24 V C 0.424 176.444 176.094 -0.122 0.000 1.098 24 V CA 1.461 63.654 62.300 -0.178 0.000 1.121 24 V CB -0.549 31.232 31.823 -0.069 0.000 0.714 24 V HN -0.468 7.454 8.190 -0.359 0.052 0.487 25 D N -2.503 117.761 120.400 -0.227 0.000 2.848 25 D HA 0.243 4.895 4.640 0.019 0.000 0.303 25 D C -1.302 174.926 176.300 -0.120 0.000 1.665 25 D CA 0.088 54.040 54.000 -0.081 0.000 0.807 25 D CB 1.732 42.528 40.800 -0.007 0.000 1.288 25 D HN 0.018 7.991 8.370 -0.341 0.192 0.441 26 A N -0.884 121.741 122.820 -0.324 0.000 2.579 26 A HA 0.236 4.503 4.320 -0.090 0.000 0.220 26 A C -0.756 176.777 177.584 -0.086 0.000 2.352 26 A CA 0.360 52.267 52.037 -0.217 0.000 1.183 26 A CB 0.990 19.827 19.000 -0.273 0.000 1.311 26 A HN -0.407 7.218 8.150 -0.655 0.132 0.534 27 Y N -3.239 117.030 120.300 -0.053 0.000 2.789 27 Y HA -0.230 4.291 4.550 -0.047 0.000 0.100 27 Y C -1.390 174.514 175.900 0.006 0.000 1.859 27 Y CA -0.635 57.441 58.100 -0.040 0.000 1.160 27 Y CB -2.260 36.162 38.460 -0.063 0.000 1.799 27 Y HN 0.189 8.190 8.280 -0.465 0.000 0.304 28 P HA -0.030 4.447 4.420 0.095 0.000 0.242 28 P C -0.430 176.952 177.300 0.136 0.000 1.197 28 P CA 0.522 63.692 63.100 0.116 0.000 0.765 28 P CB 0.649 32.405 31.700 0.093 0.000 0.936 29 K N -3.268 117.249 120.400 0.195 0.000 2.873 29 K HA 0.119 4.519 4.320 0.133 0.000 0.241 29 K C -1.383 175.398 176.600 0.302 0.000 1.985 29 K CA 0.371 56.788 56.287 0.216 0.000 1.171 29 K CB 1.664 34.322 32.500 0.262 0.000 2.288 29 K HN -0.048 8.269 8.250 0.237 0.076 0.422 30 F N -4.064 115.868 119.950 -0.030 0.000 3.410 30 F HA 0.112 4.470 4.527 -0.282 0.000 0.328 30 F C -3.031 172.594 175.800 -0.293 0.000 1.099 30 F CA -0.819 57.065 58.000 -0.193 0.000 0.841 30 F CB 0.147 39.058 39.000 -0.148 0.000 1.527 30 F HN -0.310 8.239 8.300 0.416 0.000 0.478 31 V N -0.497 118.689 119.914 -1.213 0.000 2.716 31 V HA 0.323 3.587 4.120 -1.427 0.000 0.284 31 V C -1.412 174.043 176.094 -1.065 0.000 1.129 31 V CA -1.831 59.627 62.300 -1.402 0.000 0.926 31 V CB 2.732 33.564 31.823 -1.652 0.000 1.051 31 V HN 0.095 7.822 8.190 -0.772 0.000 0.458 32 P HA 0.149 4.444 4.420 -0.209 0.000 0.220 32 P C 0.217 177.429 177.300 -0.147 0.000 1.152 32 P CA 0.975 63.901 63.100 -0.290 0.000 0.812 32 P CB 0.978 32.645 31.700 -0.055 0.000 0.792 33 W N -4.688 116.526 121.300 -0.143 0.000 2.387 33 W HA -0.194 4.466 4.660 0.000 0.000 0.272 33 W C -1.451 175.045 176.519 -0.038 0.000 1.224 33 W CA 0.364 57.677 57.345 -0.053 0.000 1.210 33 W CB -0.704 28.725 29.460 -0.051 0.000 1.125 33 W HN -0.247 7.949 8.180 0.028 0.000 0.572 34 I N -2.702 117.474 120.570 -0.657 0.000 3.264 34 I HA 0.134 4.196 4.170 -0.180 0.000 0.309 34 I C -1.457 174.468 176.117 -0.321 0.000 1.099 34 I CA -2.380 58.618 61.300 -0.503 0.000 0.989 34 I CB 3.058 40.578 38.000 -0.800 0.000 1.250 34 I HN -1.026 6.487 8.210 -0.894 0.162 0.478 35 T N 1.105 115.538 114.554 -0.202 0.000 3.236 35 T HA 0.184 4.441 4.350 -0.155 0.000 0.146 35 T C -1.048 173.579 174.700 -0.122 0.000 0.898 35 T CA -0.964 61.059 62.100 -0.129 0.000 0.882 35 T CB 1.215 70.065 68.868 -0.030 0.000 1.609 35 T HN -0.303 7.847 8.240 -0.150 0.000 0.316 36 G N 1.783 110.556 108.800 -0.045 0.000 2.448 36 G HA2 0.160 4.101 3.960 -0.031 0.000 0.285 36 G HA3 0.160 4.126 3.960 0.010 0.000 0.285 36 G C -1.858 173.056 174.900 0.023 0.000 1.176 36 G CA -0.817 44.275 45.100 -0.013 0.000 0.852 36 G HN -0.028 8.256 8.290 -0.011 0.000 0.530 37 M N 0.844 120.476 119.600 0.054 0.000 2.520 37 M HA 0.456 5.175 4.480 0.131 -0.161 0.280 37 M C -1.967 174.420 176.300 0.145 0.000 1.232 37 M CA -0.582 54.790 55.300 0.121 0.000 0.892 37 M CB 3.322 36.033 32.600 0.185 0.000 1.728 37 M HN 0.003 8.318 8.290 0.042 0.000 0.475 38 R N 2.543 123.154 120.500 0.184 0.000 2.633 38 R HA 0.269 4.734 4.340 0.208 0.000 0.256 38 R C -2.018 174.453 176.300 0.285 0.000 1.131 38 R CA 0.301 56.554 56.100 0.254 0.000 0.994 38 R CB 3.894 34.403 30.300 0.349 0.000 1.261 38 R HN 0.002 8.378 8.270 0.178 0.000 0.446 39 T N 2.051 116.791 114.554 0.309 0.000 2.949 39 T HA 1.072 5.789 4.350 0.172 -0.264 0.300 39 T C -1.201 173.727 174.700 0.380 0.000 0.988 39 T CA -1.521 60.724 62.100 0.242 0.000 0.993 39 T CB 2.333 71.275 68.868 0.123 0.000 0.984 39 T HN -0.310 8.220 8.240 0.291 -0.115 0.442 40 W N 5.346 126.657 121.300 0.019 0.000 2.804 40 W HA 0.027 4.694 4.660 0.012 0.000 0.420 40 W C -2.930 173.600 176.519 0.018 0.000 1.049 40 W CA 0.211 57.566 57.345 0.016 0.000 1.133 40 W CB 0.815 30.285 29.460 0.016 0.000 1.478 40 W HN 0.396 8.592 8.180 0.027 0.000 0.581 41 N N -0.604 117.969 118.700 -0.211 0.000 2.385 41 N HA -0.308 4.404 4.740 -0.047 0.000 0.290 41 N C -1.153 174.240 175.510 -0.195 0.000 1.440 41 N CA 0.533 53.386 53.050 -0.328 0.000 0.633 41 N CB -0.229 37.768 38.487 -0.816 0.000 0.927 41 N HN 0.296 8.876 8.380 0.333 0.000 0.496 42 G N -0.755 108.005 108.800 -0.067 0.000 2.539 42 G HA2 0.396 4.314 3.960 -0.070 0.000 0.138 42 G HA3 0.396 4.555 3.960 -0.054 -0.231 0.138 42 G C -2.414 172.478 174.900 -0.014 0.000 1.148 42 G CA 0.084 45.153 45.100 -0.052 0.000 1.057 42 G HN -0.344 7.940 8.290 -0.010 0.000 0.511 43 R N -1.844 118.651 120.500 -0.008 0.000 2.710 43 R HA 0.411 4.758 4.340 0.011 0.000 0.270 43 R C -2.530 173.774 176.300 0.007 0.000 1.021 43 R CA -1.078 55.023 56.100 0.002 0.000 0.889 43 R CB 3.937 34.234 30.300 -0.004 0.000 1.243 43 R HN 0.836 8.992 8.270 -0.014 0.105 0.464 44 V N 1.924 121.845 119.914 0.012 0.000 2.483 44 V HA 0.364 4.592 4.120 0.010 -0.102 0.297 44 V C -1.817 174.283 176.094 0.011 0.000 1.027 44 V CA -1.298 61.010 62.300 0.013 0.000 0.855 44 V CB 2.365 34.201 31.823 0.022 0.000 0.995 44 V HN 0.373 8.571 8.190 0.014 0.000 0.424 45 D N 8.104 128.508 120.400 0.007 0.000 2.787 45 D HA 0.313 4.958 4.640 0.008 0.000 0.246 45 D C -0.146 176.158 176.300 0.007 0.000 1.150 45 D CA -0.827 53.177 54.000 0.006 0.000 0.864 45 D CB 3.312 44.113 40.800 0.002 0.000 1.481 45 D HN 0.318 8.691 8.370 0.006 0.000 0.509 46 G N 4.467 113.272 108.800 0.009 0.000 2.661 46 G HA2 -0.390 3.577 3.960 0.013 0.000 0.327 46 G HA3 -0.390 3.574 3.960 0.008 0.000 0.327 46 G C -0.857 174.051 174.900 0.014 0.000 1.320 46 G CA 1.127 46.233 45.100 0.011 0.000 0.997 46 G HN 0.436 8.732 8.290 0.010 0.000 0.543 47 A N 3.003 125.830 122.820 0.011 0.000 2.734 47 A HA 0.074 4.406 4.320 0.020 0.000 0.279 47 A C -1.553 176.032 177.584 0.002 0.000 1.386 47 A CA -0.269 51.775 52.037 0.013 0.000 0.987 47 A CB -0.375 18.634 19.000 0.015 0.000 1.041 47 A HN 0.227 8.382 8.150 0.008 0.000 0.569 48 V N -1.307 118.608 119.914 0.002 0.000 2.925 48 V HA 0.890 5.174 4.120 -0.007 -0.168 0.311 48 V C -1.467 174.627 176.094 0.000 0.000 1.104 48 V CA -2.024 60.274 62.300 -0.003 0.000 0.954 48 V CB 4.717 36.537 31.823 -0.005 0.000 1.022 48 V HN 0.227 8.208 8.190 0.006 0.212 0.427 49 S N 4.200 119.898 115.700 -0.003 0.000 2.546 49 S HA 0.538 5.123 4.470 0.003 -0.113 0.272 49 S C -1.805 172.792 174.600 -0.004 0.000 1.140 49 S CA 0.047 58.247 58.200 0.001 0.000 0.920 49 S CB 3.557 66.760 63.200 0.006 0.000 1.083 49 S HN 1.134 9.343 8.310 -0.006 0.097 0.476 50 T N 7.679 122.229 114.554 -0.006 0.000 2.937 50 T HA 0.965 5.565 4.350 -0.013 -0.258 0.297 50 T C -1.774 172.911 174.700 -0.025 0.000 0.991 50 T CA -0.275 61.816 62.100 -0.015 0.000 0.990 50 T CB 1.988 70.844 68.868 -0.019 0.000 0.991 50 T HN 0.839 9.076 8.240 -0.004 0.000 0.440 51 V N 0.286 120.180 119.914 -0.034 0.000 3.226 51 V HA 0.764 4.939 4.120 -0.087 -0.107 0.304 51 V C -2.674 173.365 176.094 -0.092 0.000 1.336 51 V CA -3.541 58.719 62.300 -0.066 0.000 1.066 51 V CB 3.816 35.620 31.823 -0.032 0.000 1.087 51 V HN 0.904 9.078 8.190 -0.026 0.000 0.451 52 D N 0.272 120.564 120.400 -0.180 0.000 2.372 52 D HA 0.046 4.716 4.640 -0.124 -0.103 0.243 52 D C -1.141 175.093 176.300 -0.109 0.000 1.121 52 D CA 0.398 54.287 54.000 -0.185 0.000 0.898 52 D CB 0.521 41.118 40.800 -0.338 0.000 1.202 52 D HN -0.104 8.105 8.370 -0.268 0.000 0.428 53 A N 0.896 123.695 122.820 -0.035 0.000 2.363 53 A HA 0.625 5.189 4.320 0.059 -0.209 0.296 53 A C -1.528 176.102 177.584 0.076 0.000 1.237 53 A CA -1.764 50.297 52.037 0.040 0.000 0.773 53 A CB 2.895 21.929 19.000 0.057 0.000 1.153 53 A HN 0.964 8.990 8.150 -0.029 0.106 0.473 54 E N 6.547 126.810 120.200 0.105 0.000 2.035 54 E HA 0.608 5.238 4.350 0.127 -0.204 0.271 54 E C -1.846 174.847 176.600 0.155 0.000 0.953 54 E CA -1.562 54.916 56.400 0.129 0.000 0.777 54 E CB 2.069 31.848 29.700 0.132 0.000 1.104 54 E HN 0.474 8.807 8.360 0.128 0.103 0.408 55 A N 6.065 128.999 122.820 0.190 0.000 2.337 55 A HA 0.780 5.371 4.320 0.154 -0.179 0.331 55 A C -1.844 175.897 177.584 0.261 0.000 1.137 55 A CA -2.134 50.024 52.037 0.201 0.000 0.807 55 A CB 3.800 22.924 19.000 0.206 0.000 1.250 55 A HN 0.614 8.898 8.150 0.223 0.000 0.468 56 Q N -1.963 117.952 119.800 0.191 0.000 2.572 56 Q HA 0.745 5.317 4.340 0.235 -0.091 0.284 56 Q C -0.807 175.329 176.000 0.226 0.000 1.091 56 Q CA -1.858 54.057 55.803 0.187 0.000 0.840 56 Q CB 5.184 33.958 28.738 0.059 0.000 1.433 56 Q HN 0.096 8.441 8.270 0.125 0.000 0.471 57 V N -6.005 114.044 119.914 0.225 0.000 2.569 57 V HA 0.481 4.695 4.120 0.157 0.000 0.301 57 V C -1.097 175.078 176.094 0.135 0.000 1.044 57 V CA -1.712 60.709 62.300 0.203 0.000 0.874 57 V CB 2.082 34.082 31.823 0.295 0.000 1.002 57 V HN -0.385 7.909 8.190 0.174 0.000 0.424 58 G N 5.521 114.392 108.800 0.117 0.000 2.558 58 G HA2 0.060 4.077 3.960 0.095 0.000 0.218 58 G HA3 0.060 4.092 3.960 0.119 0.000 0.218 58 G C -0.195 174.820 174.900 0.191 0.000 1.567 58 G CA 0.862 46.038 45.100 0.127 0.000 0.950 58 G HN 0.196 8.549 8.290 0.105 0.000 0.517 59 F N 1.418 121.403 119.950 0.058 0.000 2.727 59 F HA 0.043 4.614 4.527 0.073 0.000 0.349 59 F C -0.426 175.442 175.800 0.114 0.000 1.172 59 F CA -0.886 57.162 58.000 0.080 0.000 1.355 59 F CB -1.223 37.822 39.000 0.075 0.000 1.546 59 F HN 0.147 8.655 8.300 0.347 0.000 0.596 60 S N 0.907 116.657 115.700 0.083 0.000 2.539 60 S HA 0.072 4.588 4.470 0.076 0.000 0.221 60 S C 0.402 175.073 174.600 0.119 0.000 0.987 60 S CA -0.549 57.704 58.200 0.087 0.000 0.929 60 S CB 1.233 64.514 63.200 0.134 0.000 0.832 60 S HN 0.325 8.606 8.310 0.092 0.084 0.492 61 F N -1.849 117.982 119.950 -0.198 0.000 2.619 61 F HA -0.308 4.070 4.527 -0.250 0.000 0.425 61 F C -1.920 173.819 175.800 -0.101 0.000 0.575 61 F CA 1.383 59.264 58.000 -0.198 0.000 1.289 61 F CB -0.392 38.482 39.000 -0.210 0.000 1.859 61 F HN -0.667 7.532 8.300 -0.080 0.053 0.280 62 L N -0.712 120.550 121.223 0.065 0.000 2.529 62 L HA 0.167 4.497 4.340 -0.016 0.000 0.260 62 L C -1.797 175.120 176.870 0.078 0.000 0.997 62 L CA -0.291 54.589 54.840 0.066 0.000 0.885 62 L CB 1.641 43.794 42.059 0.158 0.000 1.185 62 L HN -0.457 7.736 8.230 0.100 0.097 0.442 63 R N 5.487 125.991 120.500 0.008 0.000 2.459 63 R HA -0.032 4.506 4.340 0.034 -0.178 0.301 63 R C -0.710 175.571 176.300 -0.032 0.000 1.286 63 R CA 0.491 56.592 56.100 0.002 0.000 1.046 63 R CB -0.959 29.327 30.300 -0.025 0.000 1.071 63 R HN 0.285 8.532 8.270 -0.039 0.000 0.512 64 E N 2.669 122.836 120.200 -0.055 0.000 2.446 64 E HA 0.284 4.498 4.350 -0.226 0.000 0.276 64 E C -2.254 173.971 176.600 -0.625 0.000 0.969 64 E CA -1.493 54.736 56.400 -0.286 0.000 0.800 64 E CB 4.764 34.310 29.700 -0.257 0.000 1.341 64 E HN -0.388 7.993 8.360 0.035 0.000 0.460 65 K N -1.722 118.147 120.400 -0.884 0.000 2.350 65 K HA 0.535 4.587 4.320 -0.610 -0.098 0.241 65 K C -1.530 174.333 176.600 -1.228 0.000 0.994 65 K CA -1.541 54.257 56.287 -0.815 0.000 0.839 65 K CB 2.796 35.127 32.500 -0.283 0.000 1.244 65 K HN 0.146 7.982 8.250 -0.691 0.000 0.443 66 F N -3.360 116.616 119.950 0.044 0.000 2.641 66 F HA 0.163 4.719 4.527 0.050 0.000 0.308 66 F C -2.074 173.757 175.800 0.051 0.000 1.105 66 F CA -1.426 56.602 58.000 0.048 0.000 0.964 66 F CB 3.755 42.781 39.000 0.043 0.000 1.294 66 F HN 0.049 8.394 8.300 0.076 0.000 0.442 67 A N -0.105 122.845 122.820 0.218 0.000 2.365 67 A HA 1.123 5.763 4.320 0.126 -0.245 0.318 67 A C -1.116 176.533 177.584 0.108 0.000 1.091 67 A CA -1.517 50.602 52.037 0.136 0.000 0.763 67 A CB 3.092 22.152 19.000 0.101 0.000 1.248 67 A HN 0.282 8.566 8.150 0.224 0.000 0.442 68 T N -0.446 114.145 114.554 0.062 0.000 2.853 68 T HA 0.228 4.595 4.350 0.009 -0.011 0.311 68 T C -0.819 173.879 174.700 -0.003 0.000 1.307 68 T CA -0.861 61.257 62.100 0.029 0.000 1.019 68 T CB 3.353 72.253 68.868 0.053 0.000 1.264 68 T HN 0.452 8.615 8.240 0.051 0.108 0.497 69 R N 2.594 123.081 120.500 -0.022 0.000 2.248 69 R HA 0.143 4.576 4.340 -0.051 -0.124 0.337 69 R C -0.904 175.391 176.300 -0.009 0.000 1.085 69 R CA 0.281 56.360 56.100 -0.034 0.000 0.934 69 R CB -0.204 30.067 30.300 -0.048 0.000 1.034 69 R HN 0.415 8.670 8.270 -0.026 0.000 0.465 70 V N 6.027 125.938 119.914 -0.005 0.000 2.461 70 V HA 0.241 4.500 4.120 0.026 -0.123 0.275 70 V C -2.088 174.006 176.094 0.001 0.000 1.047 70 V CA -1.041 61.266 62.300 0.011 0.000 0.955 70 V CB 1.984 33.818 31.823 0.018 0.000 0.988 70 V HN 0.985 9.164 8.190 -0.018 0.000 0.471 71 R N 8.670 129.175 120.500 0.009 0.000 2.388 71 R HA 0.804 5.336 4.340 -0.004 -0.194 0.314 71 R C -1.894 174.411 176.300 0.008 0.000 0.959 71 R CA -1.685 54.417 56.100 0.003 0.000 0.851 71 R CB 1.971 32.273 30.300 0.002 0.000 1.168 71 R HN 1.252 9.424 8.270 0.022 0.112 0.472 72 R N 4.530 125.028 120.500 -0.004 0.000 2.589 72 R HA 0.505 4.849 4.340 0.006 0.000 0.293 72 R C -2.213 174.079 176.300 -0.013 0.000 0.963 72 R CA -1.722 54.371 56.100 -0.011 0.000 0.905 72 R CB 3.973 34.250 30.300 -0.039 0.000 1.144 72 R HN 0.950 9.112 8.270 -0.007 0.104 0.459 73 D N 4.404 124.797 120.400 -0.012 0.000 2.863 73 D HA 0.549 5.330 4.640 -0.019 -0.153 0.245 73 D C -0.888 175.389 176.300 -0.037 0.000 1.211 73 D CA -0.739 53.249 54.000 -0.020 0.000 0.888 73 D CB 4.152 44.942 40.800 -0.017 0.000 1.483 73 D HN -0.314 8.058 8.370 0.004 0.000 0.533 74 K N 4.419 124.794 120.400 -0.043 0.000 2.361 74 K HA 0.040 4.290 4.320 -0.116 0.000 0.194 74 K C 0.328 176.921 176.600 -0.012 0.000 1.032 74 K CA 0.979 57.231 56.287 -0.058 0.000 1.048 74 K CB 0.723 33.200 32.500 -0.039 0.000 0.842 74 K HN 0.558 8.684 8.250 -0.025 0.108 0.526 75 D N -0.778 119.616 120.400 -0.011 0.000 2.338 75 D HA 0.054 4.699 4.640 0.008 0.000 0.208 75 D C -0.061 176.221 176.300 -0.029 0.000 0.997 75 D CA 1.309 55.305 54.000 -0.007 0.000 0.880 75 D CB 0.558 41.355 40.800 -0.004 0.000 0.980 75 D HN 0.338 9.068 8.370 -0.015 -0.369 0.509 76 A N -2.696 120.098 122.820 -0.044 0.000 2.115 76 A HA 0.179 4.453 4.320 -0.077 0.000 0.211 76 A C 0.043 177.545 177.584 -0.136 0.000 1.169 76 A CA -0.424 51.567 52.037 -0.076 0.000 0.787 76 A CB 0.676 19.639 19.000 -0.062 0.000 0.858 76 A HN -0.467 7.933 8.150 -0.036 -0.271 0.474 77 R N -3.500 116.943 120.500 -0.096 0.000 3.531 77 R HA -0.367 4.105 4.340 0.072 -0.088 0.280 77 R C -2.070 174.051 176.300 -0.299 0.000 1.130 77 R CA 0.568 56.593 56.100 -0.124 0.000 0.757 77 R CB -2.268 27.869 30.300 -0.272 0.000 1.218 77 R HN -0.429 7.718 8.270 -0.048 0.094 0.454 78 S N -5.546 110.123 115.700 -0.051 0.000 2.599 78 S HA 0.377 4.875 4.470 0.046 0.000 0.287 78 S C -1.955 172.743 174.600 0.165 0.000 1.105 78 S CA -1.302 56.913 58.200 0.026 0.000 0.899 78 S CB 3.731 66.879 63.200 -0.086 0.000 1.100 78 S HN -0.847 7.445 8.310 -0.018 0.007 0.482 79 I N -0.490 120.222 120.570 0.237 0.000 2.545 79 I HA 0.713 5.114 4.170 0.110 -0.165 0.292 79 I C -1.522 174.673 176.117 0.131 0.000 1.040 79 I CA -1.829 59.581 61.300 0.183 0.000 1.068 79 I CB 3.573 41.704 38.000 0.218 0.000 1.251 79 I HN 0.645 9.009 8.210 0.258 0.000 0.424 80 D N 6.112 126.562 120.400 0.084 0.000 2.857 80 D HA 0.368 5.063 4.640 0.092 0.000 0.227 80 D C -2.320 174.018 176.300 0.062 0.000 1.192 80 D CA -0.693 53.349 54.000 0.070 0.000 0.857 80 D CB 4.131 44.954 40.800 0.037 0.000 1.645 80 D HN 0.625 9.033 8.370 0.063 0.000 0.482 81 V N 5.203 125.160 119.914 0.072 0.000 2.569 81 V HA 0.766 5.165 4.120 0.041 -0.254 0.301 81 V C -1.455 174.663 176.094 0.040 0.000 1.044 81 V CA -1.740 60.596 62.300 0.060 0.000 0.874 81 V CB 3.221 35.099 31.823 0.091 0.000 1.002 81 V HN 0.923 9.084 8.190 0.084 0.079 0.424 82 S N 6.422 122.132 115.700 0.016 0.000 2.690 82 S HA 0.333 4.806 4.470 0.006 0.000 0.291 82 S C -1.520 173.076 174.600 -0.007 0.000 1.138 82 S CA -1.424 56.775 58.200 -0.000 0.000 1.013 82 S CB 1.837 65.026 63.200 -0.017 0.000 1.053 82 S HN 0.473 8.788 8.310 0.008 0.000 0.539 83 L N 1.500 122.713 121.223 -0.016 0.000 2.380 83 L HA 0.045 4.400 4.340 0.003 -0.014 0.273 83 L C -1.499 175.331 176.870 -0.067 0.000 1.138 83 L CA 0.510 55.338 54.840 -0.021 0.000 0.832 83 L CB -0.362 41.689 42.059 -0.014 0.000 1.124 83 L HN 0.492 8.711 8.230 -0.018 0.000 0.454 84 L N 5.686 126.864 121.223 -0.074 0.000 2.666 84 L HA 0.228 4.441 4.340 -0.212 0.000 0.184 84 L C -0.316 176.383 176.870 -0.285 0.000 1.092 84 L CA 1.250 55.985 54.840 -0.175 0.000 0.857 84 L CB 1.570 43.548 42.059 -0.134 0.000 1.281 84 L HN -0.100 8.118 8.230 -0.020 0.000 0.489 85 Y N -3.952 116.259 120.300 -0.148 0.000 2.640 85 Y HA 0.128 4.405 4.550 -0.454 0.000 0.274 85 Y C 0.786 176.612 175.900 -0.123 0.000 1.164 85 Y CA 0.322 58.276 58.100 -0.243 0.000 1.189 85 Y CB 3.788 42.152 38.460 -0.160 0.000 1.333 85 Y HN -0.732 7.592 8.280 0.074 0.000 0.494 86 G N 2.693 111.610 108.800 0.194 0.000 2.536 86 G HA2 -0.362 3.798 3.960 0.333 0.000 0.607 86 G HA3 -0.362 3.730 3.960 0.220 0.000 0.607 86 G C -1.767 173.290 174.900 0.261 0.000 1.383 86 G CA 1.402 46.652 45.100 0.251 0.000 0.926 86 G HN -0.697 7.706 8.290 0.188 0.000 0.515 87 P HA -0.050 4.529 4.420 0.266 0.000 0.245 87 P C -0.858 176.658 177.300 0.360 0.000 1.212 87 P CA -0.341 62.933 63.100 0.290 0.000 0.774 87 P CB 0.662 32.525 31.700 0.271 0.000 0.999 88 F N -3.360 116.680 119.950 0.150 0.000 3.006 88 F HA -0.456 4.233 4.527 0.177 -0.057 0.318 88 F C -0.855 175.005 175.800 0.100 0.000 0.936 88 F CA 0.908 58.993 58.000 0.141 0.000 1.151 88 F CB -2.076 36.995 39.000 0.119 0.000 1.212 88 F HN 0.025 8.281 8.300 0.223 0.178 0.687 89 K N -1.357 119.176 120.400 0.222 0.000 3.105 89 K HA 0.085 4.513 4.320 0.179 0.000 0.209 89 K C -1.052 175.603 176.600 0.092 0.000 1.828 89 K CA 0.413 56.797 56.287 0.161 0.000 1.382 89 K CB 2.269 34.859 32.500 0.150 0.000 2.153 89 K HN 0.235 8.583 8.250 0.164 0.000 0.588 90 R N -1.744 118.801 120.500 0.076 0.000 3.466 90 R HA -0.002 4.354 4.340 0.026 0.000 0.262 90 R C -3.266 173.056 176.300 0.036 0.000 0.997 90 R CA 0.406 56.531 56.100 0.041 0.000 0.978 90 R CB 1.298 31.617 30.300 0.032 0.000 1.256 90 R HN -0.298 8.029 8.270 0.094 0.000 0.536 91 L N 2.924 124.159 121.223 0.020 0.000 2.973 91 L HA 0.163 4.643 4.340 0.014 -0.132 0.254 91 L C -3.312 173.563 176.870 0.009 0.000 0.947 91 L CA 0.906 55.754 54.840 0.014 0.000 1.064 91 L CB 2.521 44.587 42.059 0.012 0.000 1.534 91 L HN 0.261 8.497 8.230 0.011 0.000 0.504 92 N N 3.404 122.102 118.700 -0.003 0.000 2.319 92 N HA 0.401 5.249 4.740 0.017 -0.098 0.305 92 N C -2.248 173.277 175.510 0.025 0.000 1.103 92 N CA -0.615 52.440 53.050 0.007 0.000 0.815 92 N CB 3.986 42.469 38.487 -0.006 0.000 1.288 92 N HN 0.227 8.477 8.380 -0.024 0.116 0.493 93 N N 0.523 119.263 118.700 0.068 0.000 2.431 93 N HA 0.525 5.496 4.740 0.122 -0.157 0.275 93 N C -2.165 173.456 175.510 0.185 0.000 1.091 93 N CA -0.003 53.130 53.050 0.137 0.000 0.922 93 N CB 4.796 43.380 38.487 0.161 0.000 1.666 93 N HN 0.550 8.969 8.380 0.065 0.000 0.484 94 G N 0.420 109.380 108.800 0.267 0.000 2.733 94 G HA2 0.510 4.667 3.960 0.203 0.000 0.297 94 G HA3 0.510 4.558 3.960 0.146 0.000 0.297 94 G C -3.454 171.615 174.900 0.282 0.000 1.422 94 G CA -0.019 45.218 45.100 0.228 0.000 0.942 94 G HN 0.139 8.628 8.290 0.331 0.000 0.510 95 W N 4.032 125.277 121.300 -0.092 0.000 2.839 95 W HA 0.781 5.303 4.660 -0.442 -0.128 0.334 95 W C -2.884 173.577 176.519 -0.098 0.000 1.064 95 W CA -2.030 55.100 57.345 -0.358 0.000 1.236 95 W CB 3.696 32.686 29.460 -0.784 0.000 1.405 95 W HN 0.484 8.687 8.180 0.241 0.121 0.478 96 R N 3.784 123.904 120.500 -0.633 0.000 2.771 96 R HA 0.342 4.555 4.340 -0.212 0.000 0.274 96 R C -2.311 173.680 176.300 -0.514 0.000 0.987 96 R CA -1.086 54.758 56.100 -0.427 0.000 0.908 96 R CB 4.525 34.663 30.300 -0.271 0.000 1.213 96 R HN 0.787 8.579 8.270 -0.796 0.000 0.468 97 F N -4.257 115.385 119.950 -0.514 0.000 2.615 97 F HA 0.867 5.299 4.527 -0.407 -0.149 0.312 97 F C -2.135 173.565 175.800 -0.167 0.000 1.119 97 F CA -1.566 56.208 58.000 -0.376 0.000 0.979 97 F CB 2.715 41.518 39.000 -0.328 0.000 1.266 97 F HN 0.219 8.059 8.300 -0.767 0.000 0.444 98 M N 0.427 119.979 119.600 -0.080 0.000 2.575 98 M HA 0.549 4.950 4.480 -0.132 0.000 0.284 98 M C -3.050 173.253 176.300 0.004 0.000 1.253 98 M CA -2.747 52.500 55.300 -0.088 0.000 0.861 98 M CB 4.653 37.179 32.600 -0.124 0.000 1.733 98 M HN 0.953 9.225 8.290 -0.031 0.000 0.462 99 P HA 0.333 4.787 4.420 0.057 0.000 0.275 99 P C -1.290 176.016 177.300 0.011 0.000 1.228 99 P CA -0.793 62.326 63.100 0.032 0.000 0.786 99 P CB 0.467 32.187 31.700 0.033 0.000 0.927 100 E N 0.632 120.843 120.200 0.018 0.000 2.738 100 E HA 0.240 4.590 4.350 -0.001 0.000 0.347 100 E C -0.432 176.173 176.600 0.007 0.000 1.077 100 E CA -0.321 56.083 56.400 0.006 0.000 0.755 100 E CB 2.113 31.814 29.700 0.001 0.000 1.576 100 E HN -0.049 8.330 8.360 0.031 0.000 0.379 101 G N 7.231 116.034 108.800 0.005 0.000 2.509 101 G HA2 -0.339 3.621 3.960 0.000 0.000 0.256 101 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.256 101 G C -0.554 174.348 174.900 0.004 0.000 1.152 101 G CA 0.569 45.671 45.100 0.002 0.000 0.951 101 G HN 0.067 8.359 8.290 0.004 0.000 0.559 102 D N 3.947 124.345 120.400 -0.003 0.000 2.305 102 D HA -0.023 4.614 4.640 -0.004 0.000 0.206 102 D C -0.057 176.238 176.300 -0.009 0.000 0.974 102 D CA 0.132 54.127 54.000 -0.010 0.000 0.871 102 D CB 0.461 41.246 40.800 -0.025 0.000 0.947 102 D HN 0.595 8.961 8.370 -0.007 0.000 0.516 103 A N -0.934 121.888 122.820 0.002 0.000 2.313 103 A HA 0.266 4.596 4.320 0.017 0.000 0.323 103 A C -2.228 175.385 177.584 0.049 0.000 1.133 103 A CA -1.122 50.927 52.037 0.020 0.000 0.847 103 A CB 2.719 21.726 19.000 0.011 0.000 1.308 103 A HN -0.727 7.398 8.150 0.002 0.026 0.475 104 T N -0.127 114.478 114.554 0.086 0.000 2.888 104 T HA 0.254 4.648 4.350 0.074 0.000 0.284 104 T C -1.647 173.104 174.700 0.085 0.000 1.017 104 T CA -0.902 61.258 62.100 0.101 0.000 1.022 104 T CB 1.651 70.617 68.868 0.164 0.000 1.013 104 T HN 0.199 8.504 8.240 0.109 0.000 0.465 105 R N 6.564 127.096 120.500 0.054 0.000 2.445 105 R HA 0.736 5.253 4.340 0.032 -0.159 0.308 105 R C -2.281 174.007 176.300 -0.020 0.000 0.961 105 R CA -1.633 54.477 56.100 0.018 0.000 0.862 105 R CB 2.865 33.159 30.300 -0.010 0.000 1.144 105 R HN 0.858 9.155 8.270 0.045 0.000 0.447 106 V N 6.402 126.279 119.914 -0.061 0.000 2.680 106 V HA 0.506 4.567 4.120 -0.281 -0.109 0.309 106 V C -1.852 174.087 176.094 -0.259 0.000 1.052 106 V CA -1.231 60.916 62.300 -0.254 0.000 0.908 106 V CB 3.341 34.943 31.823 -0.368 0.000 1.001 106 V HN 1.048 9.119 8.190 -0.018 0.108 0.431 107 E N 3.666 123.646 120.200 -0.366 0.000 2.248 107 E HA 0.748 5.232 4.350 -0.093 -0.190 0.267 107 E C -1.821 174.672 176.600 -0.179 0.000 0.877 107 E CA -2.124 54.161 56.400 -0.192 0.000 0.759 107 E CB 3.845 33.468 29.700 -0.128 0.000 1.182 107 E HN 0.923 8.863 8.360 -0.510 0.114 0.418 108 F N 4.844 124.739 119.950 -0.091 0.000 2.460 108 F HA 0.517 5.199 4.527 0.050 -0.125 0.341 108 F C -1.515 174.292 175.800 0.012 0.000 1.130 108 F CA -2.480 55.532 58.000 0.020 0.000 0.962 108 F CB 3.588 42.648 39.000 0.098 0.000 1.171 108 F HN 0.988 9.269 8.300 0.167 0.119 0.436 109 V N 4.514 124.667 119.914 0.398 0.000 2.383 109 V HA 0.720 5.079 4.120 0.100 -0.179 0.275 109 V C -1.486 174.683 176.094 0.126 0.000 1.036 109 V CA -1.968 60.434 62.300 0.171 0.000 0.889 109 V CB 1.060 32.940 31.823 0.095 0.000 0.985 109 V HN 0.659 9.126 8.190 0.462 0.000 0.459 110 I N 2.982 123.545 120.570 -0.012 0.000 2.362 110 I HA 1.027 5.416 4.170 -0.047 -0.247 0.289 110 I C -1.385 174.563 176.117 -0.281 0.000 0.994 110 I CA -2.296 58.941 61.300 -0.106 0.000 1.158 110 I CB 2.679 40.613 38.000 -0.109 0.000 1.315 110 I HN 0.600 8.800 8.210 -0.017 0.000 0.451 111 E N 6.796 126.840 120.200 -0.260 0.000 2.260 111 E HA 0.567 4.707 4.350 -0.606 -0.154 0.266 111 E C -1.235 175.209 176.600 -0.261 0.000 0.887 111 E CA -1.479 54.704 56.400 -0.362 0.000 0.777 111 E CB 2.980 32.589 29.700 -0.151 0.000 1.205 111 E HN 0.341 8.812 8.360 -0.109 -0.176 0.414 112 F N 0.327 120.225 119.950 -0.085 0.000 2.668 112 F HA 0.450 4.876 4.527 -0.168 0.000 0.309 112 F C -2.254 173.470 175.800 -0.126 0.000 1.117 112 F CA -2.186 55.696 58.000 -0.196 0.000 0.951 112 F CB 3.147 41.890 39.000 -0.428 0.000 1.323 112 F HN -0.281 7.471 8.300 -0.915 0.000 0.451 113 A N -0.563 122.317 122.820 0.100 0.000 2.318 113 A HA 0.267 4.677 4.320 0.150 0.000 0.317 113 A C -2.139 175.450 177.584 0.009 0.000 1.159 113 A CA -1.200 50.890 52.037 0.087 0.000 0.799 113 A CB 2.080 21.122 19.000 0.070 0.000 1.194 113 A HN -0.154 8.011 8.150 0.025 0.000 0.479 114 F N 2.572 122.646 119.950 0.205 0.000 2.518 114 F HA 0.136 4.744 4.527 0.134 0.000 0.338 114 F C 0.650 176.505 175.800 0.092 0.000 1.065 114 F CA -0.665 57.419 58.000 0.140 0.000 1.012 114 F CB 2.415 41.500 39.000 0.142 0.000 1.297 114 F HN -0.027 8.464 8.300 0.318 0.000 0.489 115 K N 0.227 120.836 120.400 0.347 0.000 2.172 115 K HA 0.052 4.467 4.320 0.158 0.000 0.203 115 K C -0.101 176.574 176.600 0.124 0.000 1.040 115 K CA 0.949 57.347 56.287 0.186 0.000 0.974 115 K CB 0.086 32.678 32.500 0.154 0.000 0.857 115 K HN 0.246 8.753 8.250 0.428 0.000 0.464 116 S N 0.888 116.643 115.700 0.092 0.000 2.481 116 S HA 0.062 4.553 4.470 0.035 0.000 0.276 116 S C 0.351 174.963 174.600 0.021 0.000 1.247 116 S CA -1.022 57.196 58.200 0.029 0.000 1.053 116 S CB 0.618 63.809 63.200 -0.015 0.000 0.925 116 S HN -0.300 8.068 8.310 0.097 0.000 0.491 117 A N 8.733 131.567 122.820 0.024 0.000 1.972 117 A HA -0.226 4.120 4.320 0.044 0.000 0.219 117 A C 1.715 179.302 177.584 0.004 0.000 1.169 117 A CA 2.682 54.733 52.037 0.024 0.000 0.635 117 A CB -0.228 18.783 19.000 0.018 0.000 0.810 117 A HN 0.803 8.966 8.150 0.023 0.000 0.446 118 L N -1.206 120.005 121.223 -0.021 0.000 2.005 118 L HA -0.167 4.156 4.340 -0.028 0.000 0.207 118 L C 2.315 179.127 176.870 -0.097 0.000 1.072 118 L CA 2.643 57.457 54.840 -0.044 0.000 0.744 118 L CB -1.130 40.904 42.059 -0.041 0.000 0.895 118 L HN 0.003 8.213 8.230 -0.016 0.010 0.433 119 L N -2.443 118.690 121.223 -0.150 0.000 2.275 119 L HA -0.371 3.790 4.340 -0.298 0.000 0.215 119 L C 2.434 179.057 176.870 -0.412 0.000 1.119 119 L CA 2.757 57.413 54.840 -0.308 0.000 0.790 119 L CB -0.994 40.863 42.059 -0.337 0.000 0.919 119 L HN -0.098 8.063 8.230 -0.114 0.000 0.443 120 D N 0.204 120.499 120.400 -0.175 0.000 2.092 120 D HA -0.301 4.469 4.640 0.217 0.000 0.193 120 D C 1.980 178.444 176.300 0.274 0.000 0.994 120 D CA 3.882 57.979 54.000 0.162 0.000 0.828 120 D CB -0.194 40.745 40.800 0.230 0.000 0.963 120 D HN 0.164 8.248 8.370 -0.090 0.232 0.450 121 A N -1.312 121.582 122.820 0.123 0.000 1.930 121 A HA -0.183 4.260 4.320 0.206 0.000 0.215 121 A C 2.144 179.728 177.584 -0.001 0.000 1.176 121 A CA 2.762 54.864 52.037 0.108 0.000 0.632 121 A CB -0.364 18.678 19.000 0.071 0.000 0.819 121 A HN -0.646 7.537 8.150 0.055 0.000 0.445 122 M N -0.752 118.792 119.600 -0.094 0.000 2.117 122 M HA -0.391 4.006 4.480 -0.140 0.000 0.262 122 M C 2.222 178.400 176.300 -0.202 0.000 1.065 122 M CA 3.759 58.952 55.300 -0.178 0.000 1.114 122 M CB 0.079 32.514 32.600 -0.274 0.000 1.361 122 M HN -0.057 7.996 8.290 -0.108 0.171 0.408 123 L N -1.219 119.860 121.223 -0.240 0.000 2.023 123 L HA -0.344 3.867 4.340 -0.215 0.000 0.205 123 L C 1.801 178.631 176.870 -0.066 0.000 1.073 123 L CA 3.038 57.754 54.840 -0.206 0.000 0.745 123 L CB -0.122 41.697 42.059 -0.400 0.000 0.900 123 L HN 0.673 8.599 8.230 -0.297 0.126 0.435 124 A N -2.932 119.921 122.820 0.055 0.000 2.131 124 A HA -0.329 4.009 4.320 0.030 0.000 0.220 124 A C 0.760 178.191 177.584 -0.255 0.000 1.158 124 A CA 2.293 54.291 52.037 -0.064 0.000 0.665 124 A CB -0.852 18.087 19.000 -0.102 0.000 0.795 124 A HN -0.092 8.046 8.150 0.153 0.104 0.460 125 A N -1.449 121.309 122.820 -0.103 0.000 1.855 125 A HA -0.212 4.094 4.320 -0.024 0.000 0.213 125 A C 1.663 179.203 177.584 -0.072 0.000 1.195 125 A CA 2.321 54.320 52.037 -0.063 0.000 0.610 125 A CB 0.165 19.141 19.000 -0.039 0.000 0.837 125 A HN -0.175 7.766 8.150 -0.072 0.166 0.444 126 N N -1.590 117.059 118.700 -0.086 0.000 2.520 126 N HA -0.231 4.487 4.740 -0.037 0.000 0.185 126 N C 1.820 177.297 175.510 -0.056 0.000 1.068 126 N CA 1.626 54.640 53.050 -0.060 0.000 0.911 126 N CB -0.924 37.520 38.487 -0.072 0.000 0.961 126 N HN -0.399 7.916 8.380 -0.107 0.000 0.446 127 V N 1.693 121.544 119.914 -0.105 0.000 2.380 127 V HA -0.499 3.579 4.120 -0.070 0.000 0.251 127 V C 1.049 177.099 176.094 -0.074 0.000 1.063 127 V CA 3.926 66.158 62.300 -0.114 0.000 1.055 127 V CB -0.533 31.159 31.823 -0.218 0.000 0.657 127 V HN 0.145 8.158 8.190 -0.141 0.092 0.455 128 D N -1.393 118.986 120.400 -0.035 0.000 2.084 128 D HA -0.296 4.384 4.640 0.065 0.000 0.194 128 D C 2.349 178.655 176.300 0.010 0.000 0.990 128 D CA 3.748 57.769 54.000 0.035 0.000 0.826 128 D CB 0.020 40.865 40.800 0.076 0.000 0.971 128 D HN -0.585 7.743 8.370 -0.057 0.007 0.453 129 R N -0.685 119.821 120.500 0.010 0.000 2.083 129 R HA -0.340 4.017 4.340 0.028 0.000 0.237 129 R C 2.366 178.678 176.300 0.020 0.000 1.137 129 R CA 2.989 59.103 56.100 0.024 0.000 0.951 129 R CB -0.503 29.819 30.300 0.036 0.000 0.851 129 R HN -0.285 7.917 8.270 0.005 0.070 0.434 130 A N -1.540 121.284 122.820 0.007 0.000 1.908 130 A HA -0.250 4.114 4.320 0.072 0.000 0.218 130 A C 1.945 179.459 177.584 -0.116 0.000 1.181 130 A CA 2.980 55.017 52.037 -0.001 0.000 0.627 130 A CB -0.933 18.067 19.000 0.001 0.000 0.818 130 A HN 0.278 8.428 8.150 -0.000 0.000 0.445 131 A N -2.842 119.894 122.820 -0.141 0.000 2.015 131 A HA -0.195 3.910 4.320 -0.358 0.000 0.219 131 A C 2.317 179.847 177.584 -0.092 0.000 1.163 131 A CA 2.639 54.564 52.037 -0.187 0.000 0.646 131 A CB -0.672 18.259 19.000 -0.116 0.000 0.806 131 A HN 0.153 8.168 8.150 -0.093 0.079 0.448 132 G N -1.499 107.283 108.800 -0.030 0.000 2.403 132 G HA2 -0.349 3.622 3.960 0.019 0.000 0.216 132 G HA3 -0.349 3.634 3.960 0.024 -0.009 0.216 132 G C 1.001 175.918 174.900 0.029 0.000 1.154 132 G CA 1.762 46.869 45.100 0.012 0.000 0.784 132 G HN 0.296 8.411 8.290 -0.022 0.162 0.538 133 K N 2.833 123.253 120.400 0.033 0.000 2.044 133 K HA -0.157 4.218 4.320 0.092 0.000 0.204 133 K C 2.086 178.747 176.600 0.102 0.000 1.049 133 K CA 2.800 59.139 56.287 0.086 0.000 0.945 133 K CB -0.032 32.543 32.500 0.125 0.000 0.724 133 K HN -0.259 7.905 8.250 0.019 0.097 0.440 134 L N -1.417 119.792 121.223 -0.023 0.000 2.042 134 L HA -0.285 4.189 4.340 0.223 0.000 0.210 134 L C 1.867 178.740 176.870 0.004 0.000 1.076 134 L CA 3.078 57.801 54.840 -0.196 0.000 0.749 134 L CB -0.863 40.431 42.059 -1.276 0.000 0.893 134 L HN -0.074 8.082 8.230 -0.123 0.000 0.432 135 I N -0.207 120.374 120.570 0.019 0.000 2.113 135 I HA -0.614 3.696 4.170 0.234 0.000 0.238 135 I C 1.662 177.867 176.117 0.146 0.000 1.070 135 I CA 4.320 65.700 61.300 0.133 0.000 1.332 135 I CB -0.591 37.465 38.000 0.094 0.000 1.044 135 I HN -0.035 8.044 8.210 -0.039 0.108 0.402 136 A N -0.534 122.347 122.820 0.102 0.000 1.978 136 A HA -0.354 4.006 4.320 0.067 0.000 0.220 136 A C 1.906 179.568 177.584 0.131 0.000 1.170 136 A CA 3.042 55.136 52.037 0.094 0.000 0.636 136 A CB -1.359 17.692 19.000 0.084 0.000 0.810 136 A HN -0.011 8.187 8.150 0.080 0.000 0.448 137 C N -1.228 118.182 119.300 0.184 0.000 2.436 137 C HA -0.384 4.207 4.460 0.218 0.000 0.277 137 C C 1.532 176.690 174.990 0.280 0.000 1.241 137 C CA 4.758 63.919 59.018 0.238 0.000 1.721 137 C CB -0.214 27.697 27.740 0.285 0.000 2.043 137 C HN 0.278 8.390 8.230 0.177 0.224 0.472 138 F N 1.052 121.062 119.950 0.101 0.000 2.134 138 F HA -0.383 4.183 4.527 0.066 0.000 0.299 138 F C 1.720 177.488 175.800 -0.053 0.000 1.097 138 F CA 1.772 59.800 58.000 0.046 0.000 1.264 138 F CB -0.386 38.649 39.000 0.058 0.000 1.001 138 F HN 0.045 8.511 8.300 0.396 0.071 0.479 139 E N -0.262 119.854 120.200 -0.139 0.000 2.051 139 E HA -0.475 3.456 4.350 -0.699 0.000 0.192 139 E C 2.189 178.710 176.600 -0.132 0.000 0.991 139 E CA 3.391 59.608 56.400 -0.304 0.000 0.799 139 E CB 0.026 29.652 29.700 -0.122 0.000 0.748 139 E HN 0.309 8.621 8.360 0.032 0.067 0.449 140 A N -0.308 122.520 122.820 0.015 0.000 1.877 140 A HA -0.344 4.014 4.320 0.063 0.000 0.216 140 A C 2.089 179.722 177.584 0.081 0.000 1.186 140 A CA 3.271 55.349 52.037 0.069 0.000 0.620 140 A CB -0.748 18.319 19.000 0.112 0.000 0.822 140 A HN 0.484 8.553 8.150 0.058 0.116 0.443 141 R N -1.131 119.437 120.500 0.114 0.000 2.096 141 R HA -0.290 4.137 4.340 0.146 0.000 0.235 141 R C 2.409 178.767 176.300 0.098 0.000 1.127 141 R CA 3.259 59.446 56.100 0.145 0.000 0.968 141 R CB 0.083 30.519 30.300 0.225 0.000 0.861 141 R HN 0.322 8.574 8.270 0.149 0.107 0.440 142 A N -0.291 122.492 122.820 -0.062 0.000 1.902 142 A HA -0.347 3.963 4.320 -0.017 0.000 0.217 142 A C 1.789 179.494 177.584 0.203 0.000 1.181 142 A CA 3.438 55.351 52.037 -0.207 0.000 0.623 142 A CB -0.797 17.355 19.000 -1.413 0.000 0.818 142 A HN 0.329 8.179 8.150 -0.156 0.207 0.443 143 Q N -1.671 118.230 119.800 0.169 0.000 2.172 143 Q HA -0.366 4.179 4.340 0.342 0.000 0.200 143 Q C 2.548 178.658 176.000 0.183 0.000 0.964 143 Q CA 3.090 59.035 55.803 0.236 0.000 0.855 143 Q CB 0.042 28.878 28.738 0.163 0.000 0.918 143 Q HN -0.012 8.205 8.270 0.049 0.082 0.444 144 Q N -0.089 119.796 119.800 0.141 0.000 2.167 144 Q HA -0.243 4.157 4.340 0.101 0.000 0.202 144 Q C 2.596 178.667 176.000 0.118 0.000 0.970 144 Q CA 2.856 58.728 55.803 0.115 0.000 0.855 144 Q CB 0.029 28.827 28.738 0.101 0.000 0.911 144 Q HN 0.202 8.337 8.270 0.124 0.210 0.438 145 L N -1.261 120.053 121.223 0.152 0.000 2.071 145 L HA -0.214 4.176 4.340 0.083 0.000 0.201 145 L C 1.870 178.808 176.870 0.112 0.000 1.076 145 L CA 2.275 57.190 54.840 0.126 0.000 0.755 145 L CB -0.066 42.081 42.059 0.146 0.000 0.915 145 L HN -0.303 7.915 8.230 0.178 0.118 0.445 146 H N -2.117 117.035 119.070 0.136 0.000 2.389 146 H HA -0.096 4.517 4.556 0.094 0.000 0.299 146 H C 1.163 176.536 175.328 0.076 0.000 1.081 146 H CA 2.226 58.342 56.048 0.114 0.000 1.345 146 H CB 0.909 30.758 29.762 0.146 0.000 1.393 146 H HN 0.203 8.748 8.280 0.442 0.000 0.520 147 G N -0.161 108.755 108.800 0.194 0.000 2.450 147 G HA2 -0.451 3.655 3.960 0.112 0.000 0.302 147 G HA3 -0.451 3.562 3.960 0.088 0.000 0.302 147 G C -1.147 173.812 174.900 0.099 0.000 0.957 147 G CA -0.144 45.026 45.100 0.117 0.000 1.005 147 G HN -0.006 8.278 8.290 0.223 0.140 0.514 148 A N 0.000 122.892 122.820 0.120 0.000 2.254 148 A HA 0.000 4.364 4.320 0.074 0.000 0.244 148 A CA 0.000 52.086 52.037 0.081 0.000 0.836 148 A CB 0.000 19.030 19.000 0.049 0.000 0.831 148 A HN 0.000 8.243 8.150 0.160 0.003 0.486