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 151l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLAAAASLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.501 176.300 -1.332 0.000 1.140 1 M CA 0.000 54.665 55.300 -1.059 0.000 0.988 1 M CB 0.000 31.669 32.600 -1.551 0.000 1.302 2 N N 1.854 119.790 118.700 -1.273 0.000 3.020 2 N HA 0.382 5.098 4.740 -0.040 0.000 0.248 2 N C -0.114 175.072 175.510 -0.542 0.000 1.480 2 N CA -0.701 51.875 53.050 -0.790 0.000 0.874 2 N CB 0.248 38.600 38.487 -0.225 0.000 1.433 2 N HN 0.556 8.936 8.380 0.000 0.000 0.530 3 I N -0.008 120.595 120.570 0.056 0.000 2.264 3 I HA -0.074 4.072 4.170 -0.040 0.000 0.248 3 I C 1.804 177.869 176.117 -0.086 0.000 1.111 3 I CA 1.135 62.530 61.300 0.157 0.000 1.382 3 I CB -0.424 37.794 38.000 0.363 0.000 1.060 3 I HN 0.580 8.790 8.210 0.000 0.000 0.418 4 F N 1.397 121.163 119.950 -0.307 0.000 2.026 4 F HA -0.245 4.255 4.527 -0.044 0.000 0.296 4 F C 2.493 177.945 175.800 -0.581 0.000 1.133 4 F CA 1.939 59.459 58.000 -0.800 0.000 1.188 4 F CB -0.509 38.140 39.000 -0.585 0.000 0.968 4 F HN 0.020 8.320 8.300 0.000 0.000 0.476 5 E N 0.166 120.177 120.200 -0.315 0.000 2.209 5 E HA -0.273 4.054 4.350 -0.040 0.000 0.196 5 E C 2.265 178.604 176.600 -0.434 0.000 0.993 5 E CA 1.299 57.474 56.400 -0.375 0.000 0.819 5 E CB -0.521 29.005 29.700 -0.290 0.000 0.745 5 E HN 0.527 8.887 8.360 0.000 0.000 0.477 6 M N -0.106 119.196 119.600 -0.497 0.000 2.254 6 M HA -0.109 4.347 4.480 -0.040 0.000 0.265 6 M C 1.905 178.033 176.300 -0.287 0.000 1.066 6 M CA 0.940 55.926 55.300 -0.522 0.000 1.123 6 M CB 0.110 32.405 32.600 -0.508 0.000 1.388 6 M HN 0.077 8.367 8.290 0.000 0.000 0.425 7 L N -0.785 120.215 121.223 -0.372 0.000 2.162 7 L HA -0.093 4.223 4.340 -0.040 0.000 0.205 7 L C 2.675 179.324 176.870 -0.368 0.000 1.086 7 L CA 0.521 55.155 54.840 -0.343 0.000 0.778 7 L CB -0.578 41.218 42.059 -0.438 0.000 0.928 7 L HN 0.285 8.515 8.230 0.000 0.000 0.446 8 R N 0.549 120.710 120.500 -0.565 0.000 2.096 8 R HA -0.222 4.094 4.340 -0.040 0.000 0.240 8 R C 2.199 178.363 176.300 -0.227 0.000 1.139 8 R CA 1.874 57.693 56.100 -0.469 0.000 0.952 8 R CB -0.260 29.733 30.300 -0.512 0.000 0.854 8 R HN 0.180 8.450 8.270 0.000 0.000 0.436 9 I N 1.625 122.102 120.570 -0.155 0.000 2.113 9 I HA -0.252 3.894 4.170 -0.040 0.000 0.238 9 I C 2.107 178.230 176.117 0.010 0.000 1.070 9 I CA 1.471 62.757 61.300 -0.024 0.000 1.332 9 I CB -0.830 37.245 38.000 0.126 0.000 1.044 9 I HN 0.138 8.348 8.210 0.000 0.000 0.402 10 D N 0.591 121.024 120.400 0.054 0.000 2.095 10 D HA -0.175 4.442 4.640 -0.040 0.000 0.192 10 D C 2.081 178.401 176.300 0.034 0.000 0.990 10 D CA 1.711 55.762 54.000 0.085 0.000 0.836 10 D CB -0.141 40.751 40.800 0.152 0.000 0.979 10 D HN 0.503 8.873 8.370 0.000 0.000 0.447 11 E N -0.257 119.942 120.200 -0.001 0.000 2.413 11 E HA 0.362 4.689 4.350 -0.040 0.000 0.203 11 E C 1.156 177.734 176.600 -0.037 0.000 0.957 11 E CA 0.351 56.758 56.400 0.012 0.000 0.950 11 E CB 1.116 30.853 29.700 0.062 0.000 0.957 11 E HN 0.249 8.609 8.360 0.000 0.000 0.497 12 G N 1.734 110.477 108.800 -0.094 0.000 2.795 12 G HA2 -0.179 3.757 3.960 -0.040 0.000 0.664 12 G HA3 -0.179 3.757 3.960 -0.040 0.000 0.664 12 G C -1.145 173.682 174.900 -0.122 0.000 1.381 12 G CA -0.617 44.407 45.100 -0.126 0.000 0.853 12 G HN 0.070 8.360 8.290 0.000 0.000 0.545 13 L N 0.657 121.808 121.223 -0.120 0.000 2.325 13 L HA 0.891 5.207 4.340 -0.040 0.000 0.278 13 L C 0.138 176.987 176.870 -0.035 0.000 1.023 13 L CA -0.989 53.813 54.840 -0.063 0.000 0.811 13 L CB 1.490 43.513 42.059 -0.060 0.000 1.249 13 L HN 0.693 8.923 8.230 0.000 0.000 0.431 14 R N 6.188 126.713 120.500 0.042 0.000 2.483 14 R HA 0.384 4.700 4.340 -0.040 0.000 0.303 14 R C -0.239 176.158 176.300 0.161 0.000 0.987 14 R CA -0.394 55.746 56.100 0.067 0.000 0.881 14 R CB 1.376 31.722 30.300 0.075 0.000 1.177 14 R HN 0.721 8.991 8.270 0.000 0.000 0.451 15 L N 0.960 122.253 121.223 0.116 0.000 2.640 15 L HA 0.309 4.625 4.340 -0.040 0.000 0.230 15 L C 0.449 177.394 176.870 0.124 0.000 1.123 15 L CA 0.313 55.223 54.840 0.117 0.000 0.900 15 L CB 0.239 42.344 42.059 0.077 0.000 1.146 15 L HN 0.306 8.536 8.230 0.000 0.000 0.484 16 K N 0.730 121.223 120.400 0.156 0.000 2.426 16 K HA 0.461 4.757 4.320 -0.040 0.000 0.251 16 K C -0.361 176.372 176.600 0.222 0.000 0.941 16 K CA -0.765 55.612 56.287 0.151 0.000 0.808 16 K CB 2.310 34.879 32.500 0.115 0.000 1.265 16 K HN -0.109 8.141 8.250 0.000 0.000 0.432 17 I N 5.061 125.744 120.570 0.189 0.000 2.752 17 I HA -0.081 4.066 4.170 -0.040 0.000 0.286 17 I C -0.382 175.892 176.117 0.262 0.000 1.180 17 I CA 0.299 61.725 61.300 0.209 0.000 1.404 17 I CB -0.516 37.600 38.000 0.193 0.000 1.389 17 I HN 0.474 8.684 8.210 0.000 0.000 0.549 18 Y N 5.292 125.666 120.300 0.123 0.000 2.341 18 Y HA 0.503 5.030 4.550 -0.038 0.000 0.338 18 Y C -0.240 175.626 175.900 -0.056 0.000 0.965 18 Y CA -1.692 56.439 58.100 0.051 0.000 1.108 18 Y CB 0.633 39.110 38.460 0.029 0.000 1.180 18 Y HN 0.416 8.696 8.280 0.000 0.000 0.458 19 K N 4.502 124.782 120.400 -0.201 0.000 2.298 19 K HA 0.060 4.357 4.320 -0.040 0.000 0.280 19 K C -0.206 176.254 176.600 -0.232 0.000 1.032 19 K CA -0.339 55.563 56.287 -0.642 0.000 0.958 19 K CB 0.565 32.574 32.500 -0.818 0.000 0.978 19 K HN 1.039 9.289 8.250 0.000 0.000 0.472 20 D N 2.405 122.674 120.400 -0.217 0.000 2.376 20 D HA -0.067 4.550 4.640 -0.040 0.000 0.281 20 D C 0.990 177.305 176.300 0.025 0.000 1.215 20 D CA 0.270 54.292 54.000 0.036 0.000 1.062 20 D CB -0.451 40.424 40.800 0.125 0.000 1.124 20 D HN 0.610 8.980 8.370 0.000 0.000 0.550 21 T N -2.935 111.669 114.554 0.083 0.000 2.962 21 T HA -0.036 4.290 4.350 -0.040 0.000 0.270 21 T C 0.897 175.615 174.700 0.031 0.000 1.088 21 T CA 0.977 63.116 62.100 0.065 0.000 1.127 21 T CB -0.249 68.676 68.868 0.096 0.000 0.883 21 T HN 0.558 8.798 8.240 0.000 0.000 0.493 22 E N -0.120 120.094 120.200 0.024 0.000 3.029 22 E HA 0.444 4.770 4.350 -0.040 0.000 0.196 22 E C 1.076 177.504 176.600 -0.287 0.000 0.973 22 E CA -0.018 56.339 56.400 -0.071 0.000 1.242 22 E CB 0.767 30.479 29.700 0.020 0.000 1.056 22 E HN 0.431 8.791 8.360 0.000 0.000 0.469 23 G N 0.630 109.296 108.800 -0.225 0.000 2.268 23 G HA2 -0.331 3.606 3.960 -0.040 0.000 0.240 23 G HA3 -0.331 3.606 3.960 -0.040 0.000 0.240 23 G C 0.022 174.728 174.900 -0.323 0.000 1.010 23 G CA -0.111 44.822 45.100 -0.277 0.000 0.618 23 G HN 0.276 8.566 8.290 0.000 0.000 0.516 24 Y N 0.381 120.585 120.300 -0.159 0.000 2.550 24 Y HA 0.488 5.018 4.550 -0.032 0.000 0.343 24 Y C 1.078 176.745 175.900 -0.389 0.000 1.245 24 Y CA -0.197 57.829 58.100 -0.123 0.000 1.462 24 Y CB 0.204 38.618 38.460 -0.077 0.000 1.340 24 Y HN 0.218 8.498 8.280 0.000 0.000 0.604 25 Y N 0.120 120.464 120.300 0.073 0.000 2.307 25 Y HA 0.519 5.043 4.550 -0.043 0.000 0.324 25 Y C 0.352 176.150 175.900 -0.170 0.000 1.238 25 Y CA -0.514 57.543 58.100 -0.073 0.000 1.280 25 Y CB 1.446 39.884 38.460 -0.037 0.000 1.248 25 Y HN 0.490 8.770 8.280 0.000 0.000 0.508 26 T N 3.200 117.570 114.554 -0.305 0.000 2.889 26 T HA 0.621 4.947 4.350 -0.040 0.000 0.315 26 T C -1.282 173.222 174.700 -0.327 0.000 1.291 26 T CA -0.667 61.196 62.100 -0.394 0.000 1.028 26 T CB 1.536 70.064 68.868 -0.568 0.000 1.235 26 T HN 0.447 8.687 8.240 0.000 0.000 0.491 27 I N 0.574 121.179 120.570 0.058 0.000 2.913 27 I HA 0.545 4.691 4.170 -0.040 0.000 0.302 27 I C 0.845 177.146 176.117 0.306 0.000 1.246 27 I CA -0.101 61.338 61.300 0.231 0.000 1.010 27 I CB 2.045 40.163 38.000 0.196 0.000 1.259 27 I HN 0.958 9.168 8.210 0.000 0.000 0.434 28 G N 5.090 114.061 108.800 0.285 0.000 2.556 28 G HA2 -0.293 3.643 3.960 -0.040 0.000 0.283 28 G HA3 -0.293 3.643 3.960 -0.040 0.000 0.283 28 G C -0.310 174.752 174.900 0.269 0.000 1.177 28 G CA 0.086 45.339 45.100 0.254 0.000 0.978 28 G HN 0.512 8.802 8.290 0.000 0.000 0.554 29 I N 2.442 123.181 120.570 0.281 0.000 2.316 29 I HA 0.528 4.675 4.170 -0.040 0.000 0.286 29 I C 1.317 177.688 176.117 0.424 0.000 1.107 29 I CA 1.127 62.582 61.300 0.259 0.000 1.219 29 I CB 0.567 38.614 38.000 0.079 0.000 1.455 29 I HN 1.925 10.135 8.210 0.000 0.000 0.498 30 G N 3.302 112.332 108.800 0.382 0.000 2.153 30 G HA2 -0.361 3.576 3.960 -0.040 0.000 0.252 30 G HA3 -0.361 3.576 3.960 -0.040 0.000 0.252 30 G C 0.342 175.392 174.900 0.251 0.000 0.994 30 G CA 0.196 45.491 45.100 0.325 0.000 0.698 30 G HN 0.757 9.047 8.290 0.000 0.000 0.521 31 H N -0.153 119.035 119.070 0.197 0.000 3.015 31 H HA 0.546 5.077 4.556 -0.042 0.000 0.268 31 H C 0.719 176.068 175.328 0.034 0.000 1.113 31 H CA -0.646 55.479 56.048 0.127 0.000 1.479 31 H CB 0.279 30.135 29.762 0.158 0.000 1.493 31 H HN 0.290 8.570 8.280 0.000 0.000 0.486 32 L N 5.190 126.142 121.223 -0.453 0.000 2.439 32 L HA 0.175 4.492 4.340 -0.040 0.000 0.269 32 L C -0.640 176.017 176.870 -0.355 0.000 1.179 32 L CA 0.045 54.674 54.840 -0.351 0.000 0.828 32 L CB 0.539 42.372 42.059 -0.377 0.000 1.106 32 L HN 0.735 8.965 8.230 0.000 0.000 0.467 33 L N 5.875 127.049 121.223 -0.081 0.000 2.360 33 L HA 0.366 4.682 4.340 -0.040 0.000 0.265 33 L C 1.118 178.009 176.870 0.035 0.000 1.066 33 L CA -0.285 54.559 54.840 0.007 0.000 0.929 33 L CB 0.793 42.901 42.059 0.082 0.000 1.306 33 L HN 0.860 9.090 8.230 0.000 0.000 0.434 34 A N 2.119 124.931 122.820 -0.013 0.000 2.121 34 A HA 0.020 4.317 4.320 -0.040 0.000 0.218 34 A C 2.125 179.735 177.584 0.043 0.000 1.154 34 A CA 1.556 53.609 52.037 0.027 0.000 0.679 34 A CB -0.002 18.985 19.000 -0.022 0.000 0.795 34 A HN 0.718 8.868 8.150 0.000 0.000 0.458 35 A N -1.063 121.770 122.820 0.021 0.000 2.238 35 A HA 0.621 4.917 4.320 -0.040 0.000 0.210 35 A C 1.165 178.741 177.584 -0.013 0.000 1.179 35 A CA 0.670 52.712 52.037 0.007 0.000 0.827 35 A CB -0.336 18.665 19.000 0.001 0.000 0.856 35 A HN 0.866 9.016 8.150 0.000 0.000 0.488 36 A N -0.073 122.731 122.820 -0.026 0.000 2.252 36 A HA 0.641 4.938 4.320 -0.040 0.000 0.309 36 A C 0.687 178.211 177.584 -0.100 0.000 1.285 36 A CA 0.191 52.162 52.037 -0.111 0.000 0.900 36 A CB 0.491 19.357 19.000 -0.223 0.000 1.157 36 A HN 0.937 9.087 8.150 0.000 0.000 0.536 37 A N 2.159 124.928 122.820 -0.085 0.000 2.465 37 A HA 0.492 4.788 4.320 -0.040 0.000 0.255 37 A C 1.179 178.728 177.584 -0.059 0.000 1.274 37 A CA 0.832 52.852 52.037 -0.029 0.000 0.920 37 A CB -0.172 18.825 19.000 -0.006 0.000 1.033 37 A HN 0.953 9.103 8.150 0.000 0.000 0.516 38 S N -1.715 113.869 115.700 -0.193 0.000 4.359 38 S HA 0.625 5.071 4.470 -0.040 0.000 0.202 38 S C 0.372 174.704 174.600 -0.447 0.000 1.078 38 S CA 0.711 58.788 58.200 -0.204 0.000 1.776 38 S CB 0.631 63.747 63.200 -0.139 0.000 0.891 38 S HN 0.884 9.194 8.310 0.000 0.000 0.780 39 L N 0.323 121.343 121.223 -0.339 0.000 2.899 39 L HA 0.390 4.706 4.340 -0.040 0.000 0.329 39 L C 0.988 177.760 176.870 -0.163 0.000 1.061 39 L CA 0.999 55.645 54.840 -0.323 0.000 1.569 39 L CB -1.220 40.770 42.059 -0.116 0.000 2.617 39 L HN 0.652 8.882 8.230 0.000 0.000 0.549 40 N N 0.483 119.115 118.700 -0.113 0.000 2.171 40 N HA -0.119 4.597 4.740 -0.040 0.000 0.184 40 N C 1.636 177.094 175.510 -0.086 0.000 1.021 40 N CA 1.343 54.352 53.050 -0.069 0.000 0.854 40 N CB 0.284 38.743 38.487 -0.045 0.000 0.994 40 N HN 0.484 8.864 8.380 0.000 0.000 0.426 41 A N 1.184 123.932 122.820 -0.120 0.000 1.917 41 A HA -0.128 4.168 4.320 -0.040 0.000 0.219 41 A C 2.352 179.858 177.584 -0.129 0.000 1.182 41 A CA 2.001 53.968 52.037 -0.118 0.000 0.633 41 A CB -0.993 17.925 19.000 -0.137 0.000 0.819 41 A HN 0.496 8.646 8.150 0.000 0.000 0.448 42 A N -0.599 122.093 122.820 -0.212 0.000 1.930 42 A HA -0.134 4.162 4.320 -0.040 0.000 0.217 42 A C 2.104 179.648 177.584 -0.068 0.000 1.175 42 A CA 1.864 53.789 52.037 -0.186 0.000 0.627 42 A CB -0.350 18.446 19.000 -0.341 0.000 0.815 42 A HN 0.569 8.719 8.150 0.000 0.000 0.443 43 K N -0.316 120.051 120.400 -0.056 0.000 2.062 43 K HA -0.066 4.230 4.320 -0.040 0.000 0.205 43 K C 2.468 179.063 176.600 -0.008 0.000 1.051 43 K CA 1.217 57.496 56.287 -0.014 0.000 0.941 43 K CB -0.195 32.302 32.500 -0.006 0.000 0.719 43 K HN 0.484 8.734 8.250 0.000 0.000 0.440 44 S N 1.304 116.992 115.700 -0.020 0.000 2.353 44 S HA -0.227 4.219 4.470 -0.040 0.000 0.222 44 S C 1.886 176.485 174.600 -0.001 0.000 1.035 44 S CA 1.283 59.476 58.200 -0.011 0.000 1.025 44 S CB -0.204 62.986 63.200 -0.017 0.000 0.902 44 S HN 0.200 8.510 8.310 0.000 0.000 0.440 45 E N 0.378 120.574 120.200 -0.006 0.000 2.055 45 E HA -0.229 4.097 4.350 -0.040 0.000 0.209 45 E C 2.090 178.709 176.600 0.032 0.000 1.036 45 E CA 1.835 58.243 56.400 0.014 0.000 0.849 45 E CB -0.586 29.123 29.700 0.016 0.000 0.767 45 E HN 0.523 8.883 8.360 0.000 0.000 0.461 46 L N 1.703 122.947 121.223 0.035 0.000 1.970 46 L HA -0.231 4.085 4.340 -0.040 0.000 0.212 46 L C 1.845 178.731 176.870 0.027 0.000 1.071 46 L CA 2.213 57.079 54.840 0.044 0.000 0.751 46 L CB -0.561 41.529 42.059 0.053 0.000 0.889 46 L HN 0.042 8.272 8.230 0.000 0.000 0.432 47 D N -0.190 120.221 120.400 0.018 0.000 2.108 47 D HA -0.269 4.347 4.640 -0.040 0.000 0.190 47 D C 2.050 178.357 176.300 0.011 0.000 0.995 47 D CA 1.542 55.550 54.000 0.013 0.000 0.834 47 D CB -0.604 40.201 40.800 0.009 0.000 0.967 47 D HN 0.309 8.679 8.370 0.000 0.000 0.446 48 K N 1.306 121.712 120.400 0.011 0.000 2.049 48 K HA -0.296 4.000 4.320 -0.040 0.000 0.219 48 K C 2.044 178.652 176.600 0.014 0.000 1.056 48 K CA 2.121 58.415 56.287 0.011 0.000 0.946 48 K CB -0.577 31.929 32.500 0.010 0.000 0.723 48 K HN 0.104 8.354 8.250 0.000 0.000 0.453 49 A N 1.596 124.430 122.820 0.022 0.000 1.873 49 A HA -0.211 4.086 4.320 -0.040 0.000 0.218 49 A C 2.351 179.940 177.584 0.008 0.000 1.193 49 A CA 2.177 54.229 52.037 0.025 0.000 0.629 49 A CB -0.690 18.340 19.000 0.049 0.000 0.826 49 A HN 0.670 8.820 8.150 0.000 0.000 0.447 50 I N -2.470 118.101 120.570 0.001 0.000 2.584 50 I HA 0.306 4.452 4.170 -0.040 0.000 0.255 50 I C 1.188 177.303 176.117 -0.003 0.000 1.145 50 I CA 1.346 62.641 61.300 -0.008 0.000 1.462 50 I CB 0.052 38.045 38.000 -0.012 0.000 1.102 50 I HN 0.616 8.826 8.210 0.000 0.000 0.433 51 G N 2.573 111.374 108.800 0.002 0.000 2.467 51 G HA2 -0.216 3.720 3.960 -0.040 0.000 0.242 51 G HA3 -0.216 3.720 3.960 -0.040 0.000 0.242 51 G C -0.007 174.894 174.900 0.001 0.000 1.127 51 G CA 0.194 45.295 45.100 0.002 0.000 0.924 51 G HN 0.915 9.205 8.290 0.000 0.000 0.499 52 R N -2.290 118.212 120.500 0.003 0.000 2.829 52 R HA 0.476 4.792 4.340 -0.040 0.000 0.267 52 R C 0.751 177.054 176.300 0.006 0.000 1.051 52 R CA -0.341 55.761 56.100 0.004 0.000 0.927 52 R CB -0.289 30.012 30.300 0.002 0.000 1.292 52 R HN -0.020 8.250 8.270 0.000 0.000 0.445 53 N N -0.336 118.368 118.700 0.006 0.000 2.331 53 N HA -0.071 4.645 4.740 -0.040 0.000 0.180 53 N C 0.334 175.851 175.510 0.011 0.000 1.019 53 N CA 1.165 54.220 53.050 0.008 0.000 0.881 53 N CB -0.260 38.231 38.487 0.007 0.000 0.972 53 N HN 0.528 8.908 8.380 0.000 0.000 0.435 54 C N -0.113 119.194 119.300 0.013 0.000 5.885 54 C HA -0.343 4.093 4.460 -0.040 0.000 0.328 54 C C 1.051 176.055 174.990 0.023 0.000 2.433 54 C CA 1.535 60.564 59.018 0.018 0.000 2.197 54 C CB -1.896 25.856 27.740 0.021 0.000 3.236 54 C HN 0.738 8.968 8.230 0.000 0.000 0.260 55 N N -0.723 117.990 118.700 0.021 0.000 2.741 55 N HA -0.101 4.615 4.740 -0.040 0.000 0.250 55 N C 0.501 176.032 175.510 0.034 0.000 1.115 55 N CA 1.335 54.399 53.050 0.024 0.000 0.724 55 N CB -1.087 37.412 38.487 0.020 0.000 1.090 55 N HN 1.818 10.198 8.380 0.000 0.000 0.558 56 G N -2.591 106.234 108.800 0.041 0.000 2.144 56 G HA2 -0.148 3.788 3.960 -0.040 0.000 0.218 56 G HA3 -0.148 3.788 3.960 -0.040 0.000 0.218 56 G C -0.291 174.652 174.900 0.073 0.000 0.988 56 G CA 0.005 45.141 45.100 0.059 0.000 0.659 56 G HN 0.746 9.036 8.290 0.000 0.000 0.522 57 V N 2.456 122.406 119.914 0.059 0.000 2.655 57 V HA 0.648 4.744 4.120 -0.040 0.000 0.301 57 V C 0.209 176.332 176.094 0.049 0.000 1.082 57 V CA -0.769 61.568 62.300 0.061 0.000 0.899 57 V CB 1.887 33.742 31.823 0.052 0.000 1.014 57 V HN 0.728 8.918 8.190 0.000 0.000 0.429 58 I N 1.830 122.432 120.570 0.054 0.000 2.822 58 I HA 0.701 4.847 4.170 -0.040 0.000 0.312 58 I C 0.926 177.065 176.117 0.035 0.000 1.011 58 I CA -0.152 61.172 61.300 0.038 0.000 1.105 58 I CB 2.097 40.117 38.000 0.035 0.000 1.291 58 I HN 0.754 8.964 8.210 0.000 0.000 0.474 59 T N 1.622 116.188 114.554 0.021 0.000 5.037 59 T HA 0.070 4.396 4.350 -0.040 0.000 0.429 59 T C 1.074 175.789 174.700 0.025 0.000 1.038 59 T CA 0.491 62.601 62.100 0.016 0.000 0.943 59 T CB 0.263 69.132 68.868 0.001 0.000 1.448 59 T HN 0.731 8.971 8.240 0.000 0.000 0.450 60 K N 0.037 120.443 120.400 0.010 0.000 2.286 60 K HA 0.121 4.418 4.320 -0.040 0.000 0.203 60 K C 2.135 178.708 176.600 -0.045 0.000 1.078 60 K CA 0.680 56.976 56.287 0.014 0.000 0.957 60 K CB -0.355 32.148 32.500 0.005 0.000 1.018 60 K HN 0.548 8.798 8.250 0.000 0.000 0.484 61 D N 1.286 121.643 120.400 -0.072 0.000 2.219 61 D HA -0.110 4.506 4.640 -0.040 0.000 0.205 61 D C 1.453 177.697 176.300 -0.094 0.000 0.970 61 D CA 0.882 54.812 54.000 -0.117 0.000 0.851 61 D CB 0.404 41.154 40.800 -0.084 0.000 0.943 61 D HN 0.363 8.733 8.370 0.000 0.000 0.488 62 E N 1.167 121.339 120.200 -0.047 0.000 2.028 62 E HA -0.108 4.218 4.350 -0.040 0.000 0.191 62 E C 2.252 178.843 176.600 -0.015 0.000 0.988 62 E CA 0.794 57.177 56.400 -0.029 0.000 0.799 62 E CB -0.041 29.652 29.700 -0.011 0.000 0.755 62 E HN 0.122 8.482 8.360 0.000 0.000 0.447 63 A N 1.512 124.348 122.820 0.027 0.000 1.917 63 A HA -0.298 3.998 4.320 -0.040 0.000 0.219 63 A C 2.059 179.727 177.584 0.139 0.000 1.182 63 A CA 1.892 53.997 52.037 0.113 0.000 0.633 63 A CB -0.546 18.568 19.000 0.190 0.000 0.819 63 A HN 0.250 8.400 8.150 0.000 0.000 0.448 64 E N -0.573 119.572 120.200 -0.091 0.000 2.106 64 E HA -0.229 4.097 4.350 -0.040 0.000 0.192 64 E C 1.997 178.581 176.600 -0.026 0.000 0.984 64 E CA 1.363 57.588 56.400 -0.292 0.000 0.806 64 E CB -0.043 29.195 29.700 -0.770 0.000 0.750 64 E HN 0.469 8.829 8.360 0.000 0.000 0.458 65 K N 0.942 121.316 120.400 -0.045 0.000 2.000 65 K HA -0.194 4.102 4.320 -0.040 0.000 0.218 65 K C 1.947 178.556 176.600 0.015 0.000 1.053 65 K CA 1.767 58.041 56.287 -0.021 0.000 0.946 65 K CB -0.669 31.808 32.500 -0.038 0.000 0.723 65 K HN 0.165 8.415 8.250 0.000 0.000 0.446 66 L N -0.299 120.920 121.223 -0.007 0.000 2.042 66 L HA -0.155 4.161 4.340 -0.040 0.000 0.210 66 L C 2.461 179.404 176.870 0.121 0.000 1.076 66 L CA 1.538 56.336 54.840 -0.070 0.000 0.749 66 L CB -0.589 41.291 42.059 -0.298 0.000 0.893 66 L HN 0.223 8.453 8.230 0.000 0.000 0.432 67 F N 0.911 120.927 119.950 0.110 0.000 2.134 67 F HA -0.218 4.297 4.527 -0.021 0.000 0.299 67 F C 2.281 178.196 175.800 0.192 0.000 1.097 67 F CA 1.765 59.894 58.000 0.214 0.000 1.264 67 F CB -0.489 38.677 39.000 0.277 0.000 1.001 67 F HN 0.079 8.379 8.300 0.000 0.000 0.479 68 N N -0.252 118.468 118.700 0.034 0.000 2.069 68 N HA -0.246 4.470 4.740 -0.040 0.000 0.191 68 N C 1.789 177.259 175.510 -0.067 0.000 1.031 68 N CA 1.602 54.637 53.050 -0.025 0.000 0.852 68 N CB -0.138 38.390 38.487 0.068 0.000 1.018 68 N HN 0.523 8.903 8.380 0.000 0.000 0.423 69 Q N 0.075 119.869 119.800 -0.010 0.000 2.172 69 Q HA -0.095 4.221 4.340 -0.040 0.000 0.200 69 Q C 1.041 177.047 176.000 0.011 0.000 0.964 69 Q CA 0.827 56.636 55.803 0.011 0.000 0.855 69 Q CB 0.170 28.934 28.738 0.043 0.000 0.918 69 Q HN 0.357 8.627 8.270 0.000 0.000 0.444 70 D N -0.012 120.401 120.400 0.021 0.000 2.144 70 D HA -0.104 4.512 4.640 -0.040 0.000 0.200 70 D C 1.989 178.294 176.300 0.010 0.000 0.978 70 D CA 0.836 54.871 54.000 0.057 0.000 0.833 70 D CB 0.010 40.952 40.800 0.235 0.000 0.961 70 D HN 0.046 8.416 8.370 0.000 0.000 0.470 71 V N 1.783 121.623 119.914 -0.123 0.000 2.295 71 V HA -0.221 3.875 4.120 -0.040 0.000 0.246 71 V C 1.968 178.052 176.094 -0.017 0.000 1.049 71 V CA 1.720 63.974 62.300 -0.078 0.000 1.024 71 V CB -0.421 31.227 31.823 -0.291 0.000 0.648 71 V HN 0.056 8.246 8.190 0.000 0.000 0.447 72 D N 0.569 120.951 120.400 -0.030 0.000 2.104 72 D HA -0.171 4.446 4.640 -0.040 0.000 0.194 72 D C 2.251 178.538 176.300 -0.022 0.000 0.994 72 D CA 1.833 55.828 54.000 -0.009 0.000 0.830 72 D CB -0.473 40.326 40.800 -0.003 0.000 0.959 72 D HN 0.433 8.803 8.370 0.000 0.000 0.452 73 A N 1.037 123.838 122.820 -0.032 0.000 1.940 73 A HA -0.123 4.173 4.320 -0.040 0.000 0.219 73 A C 2.323 179.859 177.584 -0.079 0.000 1.176 73 A CA 2.521 54.527 52.037 -0.051 0.000 0.631 73 A CB -0.731 18.236 19.000 -0.055 0.000 0.814 73 A HN 0.260 8.410 8.150 0.000 0.000 0.446 74 A N -0.741 122.027 122.820 -0.087 0.000 1.898 74 A HA 0.033 4.329 4.320 -0.040 0.000 0.216 74 A C 2.218 179.727 177.584 -0.126 0.000 1.181 74 A CA 1.671 53.639 52.037 -0.114 0.000 0.620 74 A CB -0.862 18.094 19.000 -0.073 0.000 0.819 74 A HN 0.388 8.538 8.150 0.000 0.000 0.442 75 V N 0.061 119.918 119.914 -0.095 0.000 2.343 75 V HA -0.274 3.823 4.120 -0.040 0.000 0.247 75 V C 2.650 178.661 176.094 -0.138 0.000 1.051 75 V CA 2.229 64.443 62.300 -0.142 0.000 1.036 75 V CB -0.801 31.010 31.823 -0.020 0.000 0.654 75 V HN 0.523 8.713 8.190 0.000 0.000 0.451 76 R N 0.029 120.481 120.500 -0.081 0.000 2.073 76 R HA -0.125 4.191 4.340 -0.040 0.000 0.234 76 R C 2.494 178.743 176.300 -0.085 0.000 1.134 76 R CA 1.574 57.635 56.100 -0.065 0.000 0.952 76 R CB -0.919 29.353 30.300 -0.047 0.000 0.850 76 R HN 0.590 8.860 8.270 0.000 0.000 0.433 77 G N 1.087 109.827 108.800 -0.100 0.000 2.422 77 G HA2 -0.238 3.698 3.960 -0.040 0.000 0.218 77 G HA3 -0.238 3.698 3.960 -0.040 0.000 0.218 77 G C 1.450 176.283 174.900 -0.112 0.000 1.146 77 G CA 0.595 45.636 45.100 -0.098 0.000 0.769 77 G HN 0.176 8.466 8.290 0.000 0.000 0.547 78 I N 0.371 120.839 120.570 -0.170 0.000 2.226 78 I HA -0.140 4.006 4.170 -0.040 0.000 0.245 78 I C 2.637 178.668 176.117 -0.144 0.000 1.100 78 I CA 0.744 61.919 61.300 -0.209 0.000 1.374 78 I CB -0.125 37.610 38.000 -0.441 0.000 1.057 78 I HN 0.125 8.335 8.210 0.000 0.000 0.413 79 L N -0.022 121.125 121.223 -0.128 0.000 2.191 79 L HA -0.171 4.145 4.340 -0.040 0.000 0.212 79 L C 2.354 179.210 176.870 -0.024 0.000 1.103 79 L CA 1.236 56.048 54.840 -0.046 0.000 0.769 79 L CB -0.485 41.562 42.059 -0.019 0.000 0.908 79 L HN 0.210 8.440 8.230 0.000 0.000 0.438 80 R N -0.811 119.667 120.500 -0.037 0.000 2.300 80 R HA 0.052 4.368 4.340 -0.040 0.000 0.199 80 R C 0.564 176.849 176.300 -0.024 0.000 0.920 80 R CA -0.183 55.902 56.100 -0.025 0.000 1.046 80 R CB -0.040 30.243 30.300 -0.029 0.000 0.984 80 R HN 0.177 8.447 8.270 0.000 0.000 0.493 81 N N 0.857 119.538 118.700 -0.033 0.000 2.422 81 N HA 0.099 4.815 4.740 -0.040 0.000 0.264 81 N C 0.406 175.910 175.510 -0.010 0.000 1.063 81 N CA 0.011 53.045 53.050 -0.027 0.000 0.959 81 N CB 1.670 40.133 38.487 -0.040 0.000 1.087 81 N HN 0.048 8.428 8.380 0.000 0.000 0.483 82 A N 5.131 127.948 122.820 -0.004 0.000 1.898 82 A HA -0.075 4.222 4.320 -0.040 0.000 0.216 82 A C 1.902 179.492 177.584 0.010 0.000 1.181 82 A CA 1.099 53.138 52.037 0.004 0.000 0.620 82 A CB -0.116 18.886 19.000 0.003 0.000 0.819 82 A HN 0.652 8.802 8.150 0.000 0.000 0.442 83 K N -0.340 120.065 120.400 0.008 0.000 2.217 83 K HA 0.074 4.370 4.320 -0.040 0.000 0.202 83 K C 1.713 178.326 176.600 0.022 0.000 1.051 83 K CA 0.844 57.139 56.287 0.015 0.000 0.952 83 K CB -0.235 32.274 32.500 0.014 0.000 0.736 83 K HN 0.558 8.808 8.250 0.000 0.000 0.453 84 L N 0.270 121.502 121.223 0.015 0.000 2.316 84 L HA 0.042 4.358 4.340 -0.040 0.000 0.207 84 L C 2.548 179.452 176.870 0.058 0.000 1.070 84 L CA 0.337 55.192 54.840 0.024 0.000 0.820 84 L CB -0.446 41.603 42.059 -0.017 0.000 0.992 84 L HN 0.072 8.302 8.230 0.000 0.000 0.466 85 K N 1.248 121.673 120.400 0.043 0.000 2.044 85 K HA -0.186 4.111 4.320 -0.040 0.000 0.210 85 K C -0.554 176.117 176.600 0.119 0.000 1.049 85 K CA 1.799 58.135 56.287 0.081 0.000 0.927 85 K CB -0.907 31.622 32.500 0.048 0.000 0.713 85 K HN 0.144 8.394 8.250 0.000 0.000 0.443 86 P HA -0.148 4.272 4.420 0.000 0.000 0.215 86 P C 1.706 179.056 177.300 0.084 0.000 1.157 86 P CA 1.163 64.305 63.100 0.069 0.000 0.868 86 P CB -0.106 31.622 31.700 0.047 0.000 0.788 87 V N -0.947 119.022 119.914 0.093 0.000 2.220 87 V HA -0.294 3.802 4.120 -0.040 0.000 0.246 87 V C 2.439 178.613 176.094 0.132 0.000 1.049 87 V CA 1.982 64.341 62.300 0.099 0.000 1.003 87 V CB -1.693 30.181 31.823 0.085 0.000 0.634 87 V HN -0.042 8.148 8.190 0.000 0.000 0.444 88 Y N 1.484 121.802 120.300 0.029 0.000 2.062 88 Y HA -0.357 4.179 4.550 -0.024 0.000 0.276 88 Y C 2.515 178.439 175.900 0.039 0.000 1.189 88 Y CA 2.283 60.405 58.100 0.036 0.000 1.130 88 Y CB -0.624 37.853 38.460 0.029 0.000 0.959 88 Y HN 0.363 8.643 8.280 0.000 0.000 0.499 89 D N -0.910 119.557 120.400 0.113 0.000 2.158 89 D HA -0.178 4.438 4.640 -0.040 0.000 0.197 89 D C 2.341 178.633 176.300 -0.012 0.000 0.995 89 D CA 1.826 55.846 54.000 0.033 0.000 0.846 89 D CB -0.538 40.303 40.800 0.069 0.000 0.941 89 D HN 0.526 8.896 8.370 0.000 0.000 0.456 90 S N -0.361 115.351 115.700 0.020 0.000 2.515 90 S HA -0.017 4.429 4.470 -0.040 0.000 0.231 90 S C 1.158 175.786 174.600 0.047 0.000 0.987 90 S CA 0.031 58.254 58.200 0.039 0.000 0.936 90 S CB -0.196 63.041 63.200 0.063 0.000 0.766 90 S HN 0.118 8.428 8.310 0.000 0.000 0.528 91 L N 2.901 124.110 121.223 -0.024 0.000 2.421 91 L HA 0.371 4.688 4.340 -0.040 0.000 0.263 91 L C 0.501 177.310 176.870 -0.102 0.000 1.122 91 L CA -0.964 53.848 54.840 -0.046 0.000 0.804 91 L CB 0.470 42.464 42.059 -0.109 0.000 1.150 91 L HN 0.323 8.553 8.230 0.000 0.000 0.457 92 D N 1.152 121.505 120.400 -0.079 0.000 2.398 92 D HA 0.100 4.717 4.640 -0.040 0.000 0.247 92 D C 0.647 176.845 176.300 -0.169 0.000 1.227 92 D CA -0.390 53.550 54.000 -0.100 0.000 0.980 92 D CB 1.254 42.007 40.800 -0.078 0.000 1.106 92 D HN 0.548 8.918 8.370 0.000 0.000 0.493 93 A N 0.026 122.756 122.820 -0.151 0.000 2.168 93 A HA 0.029 4.325 4.320 -0.040 0.000 0.215 93 A C 1.996 179.442 177.584 -0.230 0.000 1.152 93 A CA 0.519 52.465 52.037 -0.152 0.000 0.716 93 A CB -0.358 18.593 19.000 -0.081 0.000 0.794 93 A HN 0.368 8.518 8.150 0.000 0.000 0.465 94 V N -0.638 119.075 119.914 -0.335 0.000 2.672 94 V HA -0.072 4.024 4.120 -0.040 0.000 0.242 94 V C 2.443 178.220 176.094 -0.528 0.000 1.059 94 V CA 1.292 63.237 62.300 -0.591 0.000 1.081 94 V CB -0.465 30.973 31.823 -0.641 0.000 0.752 94 V HN 0.517 8.707 8.190 0.000 0.000 0.472 95 R N 0.018 120.303 120.500 -0.358 0.000 2.090 95 R HA -0.039 4.277 4.340 -0.040 0.000 0.228 95 R C 2.420 178.669 176.300 -0.085 0.000 1.110 95 R CA 0.992 56.942 56.100 -0.250 0.000 0.973 95 R CB -0.301 29.922 30.300 -0.128 0.000 0.869 95 R HN 0.430 8.700 8.270 0.000 0.000 0.440 96 R N 0.287 120.710 120.500 -0.128 0.000 2.091 96 R HA -0.125 4.191 4.340 -0.040 0.000 0.238 96 R C 2.429 178.785 176.300 0.093 0.000 1.136 96 R CA 1.607 57.674 56.100 -0.054 0.000 0.959 96 R CB -0.550 29.531 30.300 -0.365 0.000 0.856 96 R HN 0.232 8.502 8.270 0.000 0.000 0.437 97 C N 0.067 119.330 119.300 -0.062 0.000 2.413 97 C HA -0.141 4.295 4.460 -0.040 0.000 0.277 97 C C 2.928 177.886 174.990 -0.052 0.000 1.265 97 C CA 0.908 59.910 59.018 -0.027 0.000 1.752 97 C CB -0.983 26.674 27.740 -0.138 0.000 1.998 97 C HN 0.617 8.847 8.230 0.000 0.000 0.489 98 A N -0.304 122.358 122.820 -0.263 0.000 1.898 98 A HA -0.097 4.199 4.320 -0.040 0.000 0.216 98 A C 2.006 179.574 177.584 -0.027 0.000 1.181 98 A CA 1.403 53.161 52.037 -0.465 0.000 0.620 98 A CB -0.581 17.484 19.000 -1.558 0.000 0.819 98 A HN 0.473 8.623 8.150 0.000 0.000 0.442 99 L N 0.031 121.438 121.223 0.306 0.000 2.093 99 L HA -0.046 4.270 4.340 -0.040 0.000 0.208 99 L C 2.142 179.163 176.870 0.252 0.000 1.085 99 L CA 1.465 56.572 54.840 0.445 0.000 0.755 99 L CB -0.493 41.819 42.059 0.422 0.000 0.904 99 L HN 0.438 8.668 8.230 0.000 0.000 0.435 100 I N -0.592 120.125 120.570 0.245 0.000 2.202 100 I HA -0.282 3.864 4.170 -0.040 0.000 0.242 100 I C 2.330 178.615 176.117 0.279 0.000 1.091 100 I CA 1.244 62.688 61.300 0.240 0.000 1.368 100 I CB -0.541 37.613 38.000 0.256 0.000 1.058 100 I HN 0.407 8.617 8.210 0.000 0.000 0.410 101 N N 1.467 120.297 118.700 0.217 0.000 2.091 101 N HA -0.230 4.487 4.740 -0.040 0.000 0.193 101 N C 1.923 177.567 175.510 0.224 0.000 1.021 101 N CA 1.813 54.993 53.050 0.216 0.000 0.862 101 N CB -0.120 38.462 38.487 0.157 0.000 1.018 101 N HN 0.302 8.682 8.380 0.000 0.000 0.429 102 M N -0.211 119.483 119.600 0.156 0.000 2.213 102 M HA -0.114 4.342 4.480 -0.040 0.000 0.263 102 M C 2.139 178.456 176.300 0.029 0.000 1.062 102 M CA 0.805 56.111 55.300 0.011 0.000 1.105 102 M CB 0.002 32.500 32.600 -0.170 0.000 1.385 102 M HN -0.040 8.250 8.290 0.000 0.000 0.417 103 V N -0.417 119.553 119.914 0.094 0.000 2.307 103 V HA -0.230 3.866 4.120 -0.040 0.000 0.245 103 V C 1.960 178.075 176.094 0.035 0.000 1.045 103 V CA 1.752 64.075 62.300 0.038 0.000 1.024 103 V CB -0.657 31.175 31.823 0.015 0.000 0.651 103 V HN 0.289 8.479 8.190 0.000 0.000 0.449 104 F N 0.109 120.079 119.950 0.033 0.000 2.287 104 F HA -0.224 4.286 4.527 -0.029 0.000 0.301 104 F C 2.443 178.280 175.800 0.061 0.000 1.069 104 F CA 2.051 60.085 58.000 0.057 0.000 1.372 104 F CB -0.081 38.987 39.000 0.114 0.000 1.056 104 F HN 0.204 8.504 8.300 0.000 0.000 0.523 105 Q N -0.537 119.379 119.800 0.193 0.000 2.263 105 Q HA -0.033 4.283 4.340 -0.040 0.000 0.196 105 Q C 1.921 177.970 176.000 0.083 0.000 0.965 105 Q CA 0.887 56.784 55.803 0.157 0.000 0.851 105 Q CB 0.154 29.007 28.738 0.192 0.000 0.948 105 Q HN 0.359 8.629 8.270 0.000 0.000 0.516 106 M N -0.649 118.972 119.600 0.035 0.000 2.461 106 M HA 0.329 4.785 4.480 -0.040 0.000 0.255 106 M C 0.744 177.038 176.300 -0.010 0.000 1.137 106 M CA 0.474 55.783 55.300 0.016 0.000 1.086 106 M CB 1.067 33.670 32.600 0.004 0.000 1.356 106 M HN 0.209 8.499 8.290 0.000 0.000 0.487 107 G N 1.591 110.371 108.800 -0.033 0.000 2.755 107 G HA2 -0.200 3.736 3.960 -0.040 0.000 0.686 107 G HA3 -0.200 3.736 3.960 -0.040 0.000 0.686 107 G C 0.034 174.907 174.900 -0.045 0.000 1.427 107 G CA -0.081 44.980 45.100 -0.065 0.000 0.873 107 G HN 0.480 8.770 8.290 0.000 0.000 0.580 108 E N -0.303 119.861 120.200 -0.061 0.000 2.113 108 E HA -0.268 4.058 4.350 -0.040 0.000 0.210 108 E C 2.760 179.348 176.600 -0.021 0.000 1.040 108 E CA 2.459 58.832 56.400 -0.045 0.000 0.847 108 E CB -0.241 29.424 29.700 -0.059 0.000 0.755 108 E HN 0.655 9.015 8.360 0.000 0.000 0.459 109 T N -0.076 114.462 114.554 -0.026 0.000 2.699 109 T HA -0.199 4.128 4.350 -0.040 0.000 0.268 109 T C 1.516 176.208 174.700 -0.013 0.000 1.036 109 T CA 1.248 63.336 62.100 -0.021 0.000 1.147 109 T CB -0.624 68.229 68.868 -0.025 0.000 0.862 109 T HN 0.426 8.666 8.240 0.000 0.000 0.446 110 G N 1.097 109.894 108.800 -0.006 0.000 2.679 110 G HA2 -0.143 3.794 3.960 -0.040 0.000 0.214 110 G HA3 -0.143 3.794 3.960 -0.040 0.000 0.214 110 G C 1.618 176.566 174.900 0.080 0.000 1.315 110 G CA 0.873 45.977 45.100 0.007 0.000 0.836 110 G HN 0.355 8.645 8.290 0.000 0.000 0.580 111 V N 2.123 122.120 119.914 0.138 0.000 2.257 111 V HA -0.358 3.739 4.120 -0.040 0.000 0.257 111 V C 3.382 179.618 176.094 0.238 0.000 1.077 111 V CA 2.801 65.234 62.300 0.222 0.000 1.063 111 V CB -1.326 30.515 31.823 0.029 0.000 0.664 111 V HN 0.577 8.767 8.190 0.000 0.000 0.450 112 A N 0.316 123.194 122.820 0.096 0.000 1.917 112 A HA -0.169 4.127 4.320 -0.040 0.000 0.219 112 A C 2.446 180.070 177.584 0.066 0.000 1.182 112 A CA 2.228 54.303 52.037 0.064 0.000 0.633 112 A CB -1.384 17.627 19.000 0.019 0.000 0.819 112 A HN 0.656 8.806 8.150 0.000 0.000 0.448 113 G N -1.347 107.463 108.800 0.017 0.000 2.485 113 G HA2 -0.199 3.737 3.960 -0.040 0.000 0.221 113 G HA3 -0.199 3.737 3.960 -0.040 0.000 0.221 113 G C 0.830 175.692 174.900 -0.063 0.000 1.115 113 G CA 0.699 45.763 45.100 -0.060 0.000 0.751 113 G HN 0.438 8.728 8.290 0.000 0.000 0.567 114 F N 2.348 122.279 119.950 -0.032 0.000 2.669 114 F HA 0.076 4.578 4.527 -0.043 0.000 0.303 114 F C 2.191 177.979 175.800 -0.021 0.000 1.341 114 F CA 0.436 58.422 58.000 -0.025 0.000 1.449 114 F CB -0.918 38.048 39.000 -0.056 0.000 1.146 114 F HN -0.040 8.260 8.300 0.000 0.000 0.530 115 T N -0.554 114.061 114.554 0.102 0.000 2.883 115 T HA -0.327 3.999 4.350 -0.040 0.000 0.266 115 T C 1.812 176.555 174.700 0.072 0.000 1.103 115 T CA 2.009 64.150 62.100 0.069 0.000 1.125 115 T CB -0.531 68.356 68.868 0.032 0.000 0.819 115 T HN 0.719 8.959 8.240 0.000 0.000 0.536 116 N N -0.390 118.369 118.700 0.098 0.000 2.511 116 N HA 0.018 4.734 4.740 -0.040 0.000 0.190 116 N C 1.826 177.378 175.510 0.069 0.000 1.037 116 N CA 0.417 53.513 53.050 0.076 0.000 0.895 116 N CB -0.104 38.425 38.487 0.070 0.000 1.149 116 N HN 0.129 8.509 8.380 0.000 0.000 0.437 117 S N 1.162 116.917 115.700 0.092 0.000 2.419 117 S HA 0.016 4.463 4.470 -0.040 0.000 0.233 117 S C 1.953 176.538 174.600 -0.025 0.000 1.016 117 S CA 0.648 58.864 58.200 0.027 0.000 0.974 117 S CB -0.349 62.849 63.200 -0.002 0.000 0.786 117 S HN 0.247 8.557 8.310 0.000 0.000 0.492 118 L N 0.776 121.991 121.223 -0.014 0.000 2.046 118 L HA -0.104 4.212 4.340 -0.040 0.000 0.208 118 L C 2.782 179.657 176.870 0.008 0.000 1.077 118 L CA 1.232 56.054 54.840 -0.031 0.000 0.747 118 L CB -0.349 41.708 42.059 -0.003 0.000 0.896 118 L HN 0.237 8.467 8.230 0.000 0.000 0.432 119 R N -0.080 120.434 120.500 0.023 0.000 2.083 119 R HA -0.189 4.127 4.340 -0.040 0.000 0.237 119 R C 2.368 178.683 176.300 0.026 0.000 1.137 119 R CA 1.753 57.868 56.100 0.024 0.000 0.951 119 R CB -0.147 30.166 30.300 0.023 0.000 0.851 119 R HN 0.266 8.536 8.270 0.000 0.000 0.434 120 M N -0.188 119.431 119.600 0.032 0.000 2.117 120 M HA -0.169 4.287 4.480 -0.040 0.000 0.262 120 M C 2.029 178.388 176.300 0.098 0.000 1.065 120 M CA 1.247 56.574 55.300 0.044 0.000 1.114 120 M CB -0.245 32.386 32.600 0.051 0.000 1.361 120 M HN 0.110 8.400 8.290 0.000 0.000 0.408 121 L N 0.402 121.689 121.223 0.107 0.000 2.017 121 L HA -0.226 4.090 4.340 -0.040 0.000 0.208 121 L C 2.693 179.710 176.870 0.245 0.000 1.073 121 L CA 1.923 56.893 54.840 0.217 0.000 0.745 121 L CB -0.922 41.122 42.059 -0.025 0.000 0.894 121 L HN 0.386 8.616 8.230 0.000 0.000 0.432 122 Q N -0.132 119.732 119.800 0.107 0.000 2.096 122 Q HA -0.250 4.066 4.340 -0.040 0.000 0.204 122 Q C 1.622 177.648 176.000 0.043 0.000 0.982 122 Q CA 1.773 57.626 55.803 0.083 0.000 0.850 122 Q CB -0.065 28.701 28.738 0.047 0.000 0.901 122 Q HN 0.705 8.975 8.270 0.000 0.000 0.422 123 Q N -0.464 119.338 119.800 0.003 0.000 2.291 123 Q HA 0.039 4.355 4.340 -0.040 0.000 0.211 123 Q C 0.021 175.882 176.000 -0.231 0.000 0.925 123 Q CA 0.462 56.218 55.803 -0.078 0.000 0.949 123 Q CB 0.259 28.960 28.738 -0.062 0.000 1.015 123 Q HN 0.226 8.496 8.270 0.000 0.000 0.477 124 K N 0.116 120.277 120.400 -0.398 0.000 3.572 124 K HA -0.209 4.087 4.320 -0.040 0.000 0.306 124 K C -0.363 175.425 176.600 -1.353 0.000 1.286 124 K CA 1.431 56.923 56.287 -1.325 0.000 1.010 124 K CB -0.915 31.014 32.500 -0.951 0.000 1.268 124 K HN 0.398 8.648 8.250 0.000 0.000 0.438 125 R N 0.759 120.994 120.500 -0.443 0.000 3.955 125 R HA -0.070 4.247 4.340 -0.040 0.000 0.170 125 R C 0.235 176.659 176.300 0.205 0.000 1.821 125 R CA 0.330 56.345 56.100 -0.142 0.000 1.329 125 R CB -0.742 29.525 30.300 -0.054 0.000 1.345 125 R HN 0.347 8.617 8.270 0.000 0.000 0.763 126 W N 0.573 121.874 121.300 0.002 0.000 2.596 126 W HA -0.193 4.443 4.660 -0.040 0.000 0.255 126 W C 0.215 176.747 176.519 0.020 0.000 1.232 126 W CA -0.306 57.049 57.345 0.017 0.000 1.230 126 W CB 0.163 29.636 29.460 0.022 0.000 1.141 126 W HN 0.487 8.668 8.180 0.000 0.000 0.628 127 D N -2.084 118.465 120.400 0.248 0.000 2.218 127 D HA -0.048 4.568 4.640 -0.040 0.000 0.307 127 D C 1.542 177.896 176.300 0.090 0.000 1.086 127 D CA 0.344 54.428 54.000 0.140 0.000 0.886 127 D CB -0.504 40.359 40.800 0.106 0.000 1.645 127 D HN -0.084 8.286 8.370 0.000 0.000 0.523 128 E N 2.009 122.259 120.200 0.083 0.000 2.038 128 E HA -0.081 4.245 4.350 -0.040 0.000 0.195 128 E C 2.046 178.678 176.600 0.054 0.000 1.000 128 E CA 1.673 58.104 56.400 0.052 0.000 0.803 128 E CB -0.373 29.350 29.700 0.039 0.000 0.750 128 E HN 0.239 8.599 8.360 0.000 0.000 0.448 129 A N 1.032 123.898 122.820 0.075 0.000 1.858 129 A HA -0.069 4.227 4.320 -0.040 0.000 0.216 129 A C 2.400 180.014 177.584 0.051 0.000 1.190 129 A CA 2.065 54.140 52.037 0.063 0.000 0.617 129 A CB -1.062 17.984 19.000 0.077 0.000 0.827 129 A HN 0.283 8.433 8.150 0.000 0.000 0.443 130 A N -0.774 122.089 122.820 0.071 0.000 2.024 130 A HA -0.007 4.289 4.320 -0.040 0.000 0.220 130 A C 2.134 179.729 177.584 0.018 0.000 1.164 130 A CA 1.815 53.889 52.037 0.062 0.000 0.643 130 A CB -0.726 18.324 19.000 0.083 0.000 0.806 130 A HN 0.408 8.558 8.150 0.000 0.000 0.451 131 V N 0.042 119.967 119.914 0.019 0.000 2.719 131 V HA -0.163 3.933 4.120 -0.040 0.000 0.252 131 V C 2.190 178.278 176.094 -0.010 0.000 1.065 131 V CA 1.942 64.234 62.300 -0.014 0.000 1.086 131 V CB -0.874 30.948 31.823 -0.001 0.000 0.700 131 V HN 0.747 8.937 8.190 0.000 0.000 0.467 132 N N -0.057 118.659 118.700 0.028 0.000 2.331 132 N HA -0.049 4.667 4.740 -0.040 0.000 0.180 132 N C 1.634 177.206 175.510 0.103 0.000 1.019 132 N CA 0.852 53.937 53.050 0.059 0.000 0.881 132 N CB -0.061 38.470 38.487 0.072 0.000 0.972 132 N HN 0.407 8.787 8.380 0.000 0.000 0.435 133 L N -0.520 120.760 121.223 0.095 0.000 2.313 133 L HA 0.079 4.395 4.340 -0.040 0.000 0.214 133 L C 2.065 178.991 176.870 0.092 0.000 1.119 133 L CA 0.650 55.609 54.840 0.199 0.000 0.809 133 L CB -0.393 41.809 42.059 0.238 0.000 0.933 133 L HN 0.229 8.459 8.230 0.000 0.000 0.449 134 A N -0.020 122.686 122.820 -0.189 0.000 2.167 134 A HA -0.089 4.207 4.320 -0.040 0.000 0.214 134 A C 1.756 179.217 177.584 -0.205 0.000 1.151 134 A CA 0.768 52.409 52.037 -0.661 0.000 0.735 134 A CB -0.177 18.280 19.000 -0.905 0.000 0.802 134 A HN 0.267 8.417 8.150 0.000 0.000 0.467 135 K N 1.157 121.570 120.400 0.021 0.000 2.577 135 K HA 0.136 4.432 4.320 -0.040 0.000 0.210 135 K C -0.495 176.217 176.600 0.187 0.000 1.048 135 K CA 0.087 56.439 56.287 0.108 0.000 1.188 135 K CB 0.239 32.782 32.500 0.072 0.000 0.910 135 K HN 0.484 8.734 8.250 0.000 0.000 0.483 136 S N -0.383 115.495 115.700 0.297 0.000 2.503 136 S HA 0.327 4.773 4.470 -0.040 0.000 0.301 136 S C 0.584 175.384 174.600 0.332 0.000 1.087 136 S CA -1.159 57.248 58.200 0.344 0.000 1.042 136 S CB 1.943 65.523 63.200 0.632 0.000 1.043 136 S HN 0.082 8.392 8.310 0.000 0.000 0.489 137 R N 0.519 121.152 120.500 0.223 0.000 2.198 137 R HA -0.183 4.134 4.340 -0.040 0.000 0.258 137 R C 1.463 177.928 176.300 0.276 0.000 1.173 137 R CA 1.880 58.093 56.100 0.187 0.000 0.991 137 R CB -1.009 29.363 30.300 0.119 0.000 0.879 137 R HN 0.850 9.120 8.270 0.000 0.000 0.460 138 W N 0.482 121.891 121.300 0.183 0.000 2.355 138 W HA -0.232 4.408 4.660 -0.033 0.000 0.309 138 W C 2.021 178.657 176.519 0.196 0.000 1.206 138 W CA 1.054 58.530 57.345 0.219 0.000 1.284 138 W CB -0.794 28.890 29.460 0.372 0.000 1.145 138 W HN 0.154 8.334 8.180 0.000 0.000 0.502 139 Y N 2.271 122.551 120.300 -0.033 0.000 2.128 139 Y HA -0.304 4.222 4.550 -0.041 0.000 0.284 139 Y C 2.283 178.095 175.900 -0.147 0.000 1.154 139 Y CA 2.606 60.540 58.100 -0.277 0.000 1.149 139 Y CB -1.010 37.383 38.460 -0.111 0.000 0.976 139 Y HN -0.026 8.254 8.280 0.000 0.000 0.505 140 N N -0.056 118.576 118.700 -0.114 0.000 2.188 140 N HA -0.154 4.562 4.740 -0.040 0.000 0.184 140 N C 1.761 177.202 175.510 -0.115 0.000 1.018 140 N CA 1.366 54.339 53.050 -0.128 0.000 0.858 140 N CB -0.460 38.034 38.487 0.013 0.000 0.989 140 N HN 0.399 8.779 8.380 0.000 0.000 0.426 141 Q N 0.242 120.025 119.800 -0.028 0.000 1.990 141 Q HA 0.002 4.318 4.340 -0.040 0.000 0.200 141 Q C 0.364 176.337 176.000 -0.044 0.000 0.980 141 Q CA 1.226 57.035 55.803 0.009 0.000 0.832 141 Q CB -0.216 28.588 28.738 0.111 0.000 0.897 141 Q HN 0.487 8.757 8.270 0.000 0.000 0.427 142 T N -3.253 111.250 114.554 -0.085 0.000 3.064 142 T HA 0.424 4.750 4.350 -0.040 0.000 0.367 142 T C -2.520 172.005 174.700 -0.292 0.000 1.202 142 T CA -1.848 60.182 62.100 -0.118 0.000 1.133 142 T CB 1.728 70.602 68.868 0.010 0.000 1.074 142 T HN -0.112 8.128 8.240 0.000 0.000 0.519 143 P HA 0.030 4.450 4.420 0.000 0.000 0.215 143 P C 1.377 178.509 177.300 -0.280 0.000 1.157 143 P CA 0.747 63.567 63.100 -0.466 0.000 0.856 143 P CB 0.159 31.559 31.700 -0.500 0.000 0.786 144 N N -0.804 117.787 118.700 -0.182 0.000 2.453 144 N HA -0.112 4.604 4.740 -0.040 0.000 0.183 144 N C 1.739 177.176 175.510 -0.122 0.000 1.041 144 N CA 0.691 53.660 53.050 -0.134 0.000 0.900 144 N CB -0.485 37.937 38.487 -0.108 0.000 0.961 144 N HN 0.164 8.544 8.380 0.000 0.000 0.443 145 R N 0.741 121.178 120.500 -0.105 0.000 2.052 145 R HA 0.104 4.421 4.340 -0.040 0.000 0.226 145 R C 2.018 178.292 176.300 -0.043 0.000 1.145 145 R CA 1.090 57.180 56.100 -0.016 0.000 0.952 145 R CB -0.261 30.100 30.300 0.101 0.000 0.847 145 R HN 0.144 8.414 8.270 0.000 0.000 0.431 146 A N 1.596 124.239 122.820 -0.295 0.000 1.917 146 A HA -0.230 4.066 4.320 -0.040 0.000 0.219 146 A C 2.011 179.477 177.584 -0.197 0.000 1.182 146 A CA 1.722 53.377 52.037 -0.637 0.000 0.633 146 A CB -0.429 17.888 19.000 -1.137 0.000 0.819 146 A HN 0.339 8.489 8.150 0.000 0.000 0.448 147 K N -0.865 119.496 120.400 -0.066 0.000 1.978 147 K HA -0.147 4.149 4.320 -0.040 0.000 0.214 147 K C 2.282 178.865 176.600 -0.029 0.000 1.049 147 K CA 1.583 57.876 56.287 0.010 0.000 0.939 147 K CB -0.295 32.208 32.500 0.004 0.000 0.721 147 K HN 0.347 8.597 8.250 0.000 0.000 0.441 148 R N 0.621 121.065 120.500 -0.093 0.000 2.185 148 R HA -0.153 4.163 4.340 -0.040 0.000 0.247 148 R C 2.228 178.540 176.300 0.019 0.000 1.159 148 R CA 1.139 57.134 56.100 -0.175 0.000 0.988 148 R CB -0.360 29.673 30.300 -0.445 0.000 0.871 148 R HN 0.093 8.363 8.270 0.000 0.000 0.458 149 V N 1.033 121.014 119.914 0.111 0.000 2.346 149 V HA -0.128 3.968 4.120 -0.040 0.000 0.244 149 V C 1.744 177.917 176.094 0.132 0.000 1.037 149 V CA 1.363 63.777 62.300 0.191 0.000 1.029 149 V CB -0.086 32.008 31.823 0.452 0.000 0.663 149 V HN 0.237 8.427 8.190 0.000 0.000 0.454 150 I N 0.082 120.792 120.570 0.233 0.000 3.688 150 I HA 0.033 4.179 4.170 -0.040 0.000 0.307 150 I C 1.062 177.251 176.117 0.121 0.000 1.287 150 I CA 0.554 62.021 61.300 0.278 0.000 1.192 150 I CB -0.576 37.528 38.000 0.174 0.000 1.043 150 I HN 0.210 8.420 8.210 0.000 0.000 0.442 151 T N -1.803 112.778 114.554 0.045 0.000 3.046 151 T HA 0.050 4.376 4.350 -0.040 0.000 0.270 151 T C 1.556 176.230 174.700 -0.043 0.000 0.920 151 T CA 0.133 62.234 62.100 0.003 0.000 0.874 151 T CB 0.572 69.438 68.868 -0.002 0.000 1.214 151 T HN 0.181 8.421 8.240 0.000 0.000 0.536 152 T N 1.119 115.606 114.554 -0.111 0.000 3.037 152 T HA 0.250 4.577 4.350 -0.040 0.000 0.251 152 T C 0.780 175.250 174.700 -0.383 0.000 1.079 152 T CA 0.358 62.308 62.100 -0.249 0.000 1.067 152 T CB -0.106 68.604 68.868 -0.264 0.000 0.948 152 T HN 0.226 8.466 8.240 0.000 0.000 0.496 153 F N 0.839 120.683 119.950 -0.176 0.000 2.721 153 F HA 0.422 4.923 4.527 -0.043 0.000 0.301 153 F C 2.201 177.791 175.800 -0.350 0.000 1.096 153 F CA -0.456 57.363 58.000 -0.302 0.000 1.308 153 F CB 0.038 38.923 39.000 -0.191 0.000 1.086 153 F HN -0.076 8.224 8.300 0.000 0.000 0.587 154 R N -0.651 119.817 120.500 -0.052 0.000 2.156 154 R HA 0.039 4.356 4.340 -0.040 0.000 0.207 154 R C 1.804 178.050 176.300 -0.091 0.000 1.040 154 R CA 1.667 57.746 56.100 -0.033 0.000 1.013 154 R CB -0.150 30.171 30.300 0.035 0.000 0.931 154 R HN 0.288 8.558 8.270 0.000 0.000 0.465 155 T N -4.095 110.384 114.554 -0.124 0.000 3.040 155 T HA 0.172 4.499 4.350 -0.040 0.000 0.266 155 T C 1.148 175.762 174.700 -0.142 0.000 1.005 155 T CA 0.533 62.580 62.100 -0.089 0.000 0.906 155 T CB 1.081 69.926 68.868 -0.038 0.000 1.082 155 T HN 0.292 8.532 8.240 0.000 0.000 0.531 156 G N 1.947 110.595 108.800 -0.254 0.000 2.203 156 G HA2 -0.213 3.724 3.960 -0.040 0.000 0.263 156 G HA3 -0.213 3.724 3.960 -0.040 0.000 0.263 156 G C 0.175 174.932 174.900 -0.237 0.000 1.012 156 G CA 0.716 45.661 45.100 -0.259 0.000 0.749 156 G HN 1.443 9.733 8.290 0.000 0.000 0.512 157 T N -4.133 110.298 114.554 -0.205 0.000 2.893 157 T HA 0.510 4.836 4.350 -0.040 0.000 0.293 157 T C 0.578 175.242 174.700 -0.059 0.000 1.027 157 T CA -0.581 61.440 62.100 -0.131 0.000 0.988 157 T CB 1.246 70.100 68.868 -0.023 0.000 1.043 157 T HN 0.307 8.547 8.240 0.000 0.000 0.461 158 W N 1.502 122.799 121.300 -0.005 0.000 3.216 158 W HA 0.085 4.719 4.660 -0.044 0.000 0.247 158 W C 1.804 178.370 176.519 0.078 0.000 1.326 158 W CA 0.069 57.435 57.345 0.036 0.000 1.564 158 W CB -0.250 29.204 29.460 -0.009 0.000 1.113 158 W HN 0.957 9.137 8.180 0.000 0.000 0.722 159 D N 1.061 121.573 120.400 0.187 0.000 2.191 159 D HA -0.356 4.260 4.640 -0.040 0.000 0.190 159 D C 1.937 178.313 176.300 0.127 0.000 1.007 159 D CA 2.552 56.629 54.000 0.128 0.000 0.865 159 D CB -0.819 40.021 40.800 0.067 0.000 0.929 159 D HN 0.121 8.491 8.370 0.000 0.000 0.447 160 A N -0.111 122.791 122.820 0.137 0.000 1.852 160 A HA -0.220 4.077 4.320 -0.040 0.000 0.217 160 A C 2.422 179.993 177.584 -0.023 0.000 1.215 160 A CA 2.226 54.269 52.037 0.010 0.000 0.641 160 A CB -1.539 17.377 19.000 -0.141 0.000 0.838 160 A HN 0.432 8.582 8.150 0.000 0.000 0.450 161 Y N 1.254 121.587 120.300 0.056 0.000 2.133 161 Y HA -0.083 4.445 4.550 -0.038 0.000 0.287 161 Y C 1.653 177.547 175.900 -0.009 0.000 1.134 161 Y CA 1.248 59.360 58.100 0.019 0.000 1.133 161 Y CB -0.706 37.771 38.460 0.027 0.000 0.987 161 Y HN 0.483 8.763 8.280 0.000 0.000 0.502 162 K N 0.000 120.518 120.400 0.196 0.000 2.780 162 K HA 0.000 4.296 4.320 -0.040 0.000 0.191 162 K CA 0.000 56.336 56.287 0.082 0.000 0.838 162 K CB 0.000 32.561 32.500 0.101 0.000 1.064 162 K HN 0.000 8.250 8.250 0.000 0.000 0.543