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 2koy_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGHMVPRVMR VLLLGDVATL PLRKVLAVVG TAAASSEHPL GVAVTKYCKE DATA SEQUENCE ELGTETLGYC TDFQAVPGCG IGCKVSNVEG ILAAVPQTFS VLIGNREWLR DATA SEQUENCE RNGLTISSDV SDAMTDHEMK GQTAILVAID GVLCGMIAIA D 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 A HA 0.000 4.348 4.320 0.047 0.000 0.244 1 A C 0.000 177.632 177.584 0.081 0.000 1.274 1 A CA 0.000 52.082 52.037 0.075 0.000 0.836 1 A CB 0.000 19.075 19.000 0.126 0.000 0.831 2 G N 1.061 109.875 108.800 0.025 0.000 2.365 2 G HA2 0.141 4.118 3.960 0.028 0.000 0.293 2 G HA3 0.141 4.080 3.960 -0.036 0.000 0.293 2 G C -1.232 173.626 174.900 -0.070 0.000 1.128 2 G CA 0.376 45.472 45.100 -0.006 0.000 0.971 2 G HN 0.314 8.604 8.290 0.000 0.000 0.422 3 H N 2.036 121.110 119.070 0.005 0.000 2.985 3 H HA 0.083 4.641 4.556 0.004 0.000 0.360 3 H C -0.611 174.719 175.328 0.004 0.000 1.221 3 H CA -0.753 55.298 56.048 0.005 0.000 1.121 3 H CB 3.102 32.867 29.762 0.006 0.000 1.854 3 H HN -0.052 8.299 8.280 0.119 0.000 0.551 4 M N 4.468 124.176 119.600 0.180 0.000 2.738 4 M HA 0.172 4.693 4.480 0.069 0.000 0.295 4 M C -2.075 174.276 176.300 0.086 0.000 1.266 4 M CA 0.266 55.624 55.300 0.097 0.000 0.985 4 M CB -0.179 32.459 32.600 0.064 0.000 1.365 4 M HN 0.435 8.879 8.290 0.257 0.000 0.492 5 V N 0.838 120.806 119.914 0.091 0.000 2.554 5 V HA 0.238 4.377 4.120 0.031 0.000 0.258 5 V C -1.698 174.407 176.094 0.017 0.000 0.919 5 V CA -3.869 58.451 62.300 0.034 0.000 0.910 5 V CB -0.316 31.505 31.823 -0.003 0.000 1.100 5 V HN -0.394 7.784 8.190 0.137 0.094 0.491 6 P HA 0.176 4.610 4.420 0.023 0.000 0.275 6 P C -1.180 176.126 177.300 0.010 0.000 1.270 6 P CA -0.943 62.170 63.100 0.021 0.000 0.791 6 P CB 0.981 32.697 31.700 0.026 0.000 1.089 7 R N -1.348 119.158 120.500 0.010 0.000 2.585 7 R HA 0.225 4.569 4.340 0.007 0.000 0.288 7 R C -0.969 175.336 176.300 0.008 0.000 1.194 7 R CA -0.459 55.644 56.100 0.006 0.000 1.006 7 R CB 2.123 32.422 30.300 -0.000 0.000 1.229 7 R HN 0.049 8.327 8.270 0.013 0.000 0.412 8 V N 6.545 126.464 119.914 0.009 0.000 2.720 8 V HA -0.325 3.800 4.120 0.008 0.000 0.307 8 V C -0.687 175.409 176.094 0.004 0.000 1.071 8 V CA 2.688 64.993 62.300 0.007 0.000 1.199 8 V CB 0.385 32.213 31.823 0.009 0.000 0.900 8 V HN 0.532 8.728 8.190 0.010 0.000 0.494 9 M N 9.054 128.654 119.600 0.000 0.000 2.718 9 M HA 0.018 4.498 4.480 0.001 0.000 0.259 9 M C -0.275 176.021 176.300 -0.007 0.000 1.240 9 M CA 0.721 56.020 55.300 -0.003 0.000 1.210 9 M CB 1.708 34.305 32.600 -0.005 0.000 1.281 9 M HN 0.733 8.916 8.290 -0.001 0.106 0.515 10 R N -2.866 117.627 120.500 -0.012 0.000 2.626 10 R HA 0.410 4.744 4.340 -0.009 0.000 0.274 10 R C -2.232 174.062 176.300 -0.011 0.000 1.031 10 R CA -0.940 55.151 56.100 -0.014 0.000 0.898 10 R CB 4.295 34.581 30.300 -0.024 0.000 1.222 10 R HN -0.248 8.015 8.270 -0.013 0.000 0.455 11 V N -0.969 118.941 119.914 -0.008 0.000 2.686 11 V HA 0.958 5.231 4.120 -0.004 -0.154 0.306 11 V C -1.443 174.647 176.094 -0.006 0.000 1.065 11 V CA -1.398 60.899 62.300 -0.004 0.000 0.894 11 V CB 2.483 34.307 31.823 0.001 0.000 1.004 11 V HN 0.298 8.484 8.190 -0.008 0.000 0.424 12 L N 4.904 126.124 121.223 -0.005 0.000 2.376 12 L HA 0.477 4.813 4.340 -0.007 0.000 0.258 12 L C -2.040 174.827 176.870 -0.004 0.000 1.013 12 L CA -0.584 54.253 54.840 -0.006 0.000 0.822 12 L CB 4.885 46.939 42.059 -0.009 0.000 1.388 12 L HN 0.501 8.729 8.230 -0.004 0.000 0.413 13 L N 0.291 121.510 121.223 -0.006 0.000 2.341 13 L HA 0.255 4.672 4.340 -0.003 -0.079 0.278 13 L C -0.965 175.901 176.870 -0.007 0.000 1.005 13 L CA 0.001 54.837 54.840 -0.006 0.000 0.818 13 L CB 1.613 43.666 42.059 -0.010 0.000 1.259 13 L HN 0.212 8.438 8.230 -0.008 0.000 0.418 14 L N 3.355 124.575 121.223 -0.005 0.000 2.379 14 L HA 0.236 4.572 4.340 -0.007 0.000 0.190 14 L C 0.505 177.370 176.870 -0.008 0.000 1.111 14 L CA 0.560 55.397 54.840 -0.006 0.000 0.820 14 L CB 0.782 42.837 42.059 -0.005 0.000 1.046 14 L HN 0.131 8.242 8.230 -0.003 0.117 0.485 15 G N -0.777 108.020 108.800 -0.006 0.000 2.138 15 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.263 15 G HA3 -0.236 3.721 3.960 -0.006 0.000 0.263 15 G C -0.820 174.072 174.900 -0.012 0.000 1.103 15 G CA 0.208 45.304 45.100 -0.008 0.000 1.014 15 G HN -0.699 7.406 8.290 -0.004 0.183 0.418 16 D N 3.056 123.449 120.400 -0.012 0.000 2.312 16 D HA -0.157 4.474 4.640 -0.015 0.000 0.244 16 D C 0.663 176.951 176.300 -0.020 0.000 1.328 16 D CA -0.263 53.728 54.000 -0.014 0.000 0.965 16 D CB 1.057 41.850 40.800 -0.011 0.000 1.140 16 D HN -0.198 8.166 8.370 -0.009 0.000 0.523 17 V N -5.166 114.735 119.914 -0.022 0.000 3.398 17 V HA 0.241 4.341 4.120 -0.033 0.000 0.298 17 V C 0.394 176.474 176.094 -0.023 0.000 1.496 17 V CA 1.025 63.308 62.300 -0.028 0.000 1.044 17 V CB 0.429 32.230 31.823 -0.036 0.000 0.880 17 V HN -0.079 8.100 8.190 -0.019 0.000 0.443 18 A N 3.509 126.319 122.820 -0.016 0.000 1.869 18 A HA -0.204 4.109 4.320 -0.012 0.000 0.218 18 A C 1.006 178.585 177.584 -0.009 0.000 1.203 18 A CA 3.548 55.578 52.037 -0.011 0.000 0.638 18 A CB -1.147 17.848 19.000 -0.008 0.000 0.831 18 A HN 0.109 8.250 8.150 -0.014 0.000 0.450 19 T N -5.690 108.861 114.554 -0.006 0.000 3.113 19 T HA -0.123 4.229 4.350 0.002 0.000 0.263 19 T C -0.595 174.104 174.700 -0.002 0.000 1.143 19 T CA 1.048 63.148 62.100 0.000 0.000 1.090 19 T CB 0.159 69.031 68.868 0.006 0.000 0.922 19 T HN -0.051 8.185 8.240 -0.006 0.000 0.521 20 L N 2.871 124.085 121.223 -0.015 0.000 2.426 20 L HA 0.430 4.757 4.340 -0.022 0.000 0.255 20 L C -2.270 174.578 176.870 -0.037 0.000 1.080 20 L CA -2.423 52.399 54.840 -0.031 0.000 0.960 20 L CB 0.885 42.913 42.059 -0.053 0.000 1.326 20 L HN -0.594 7.401 8.230 -0.018 0.224 0.441 21 P HA 0.102 4.508 4.420 -0.024 0.000 0.288 21 P C 0.358 177.637 177.300 -0.036 0.000 1.291 21 P CA -1.222 61.863 63.100 -0.024 0.000 0.766 21 P CB 1.111 32.806 31.700 -0.010 0.000 1.242 22 L N 0.371 121.576 121.223 -0.030 0.000 2.043 22 L HA -0.341 3.966 4.340 -0.055 0.000 0.212 22 L C 1.503 178.353 176.870 -0.034 0.000 1.075 22 L CA 3.801 58.619 54.840 -0.037 0.000 0.752 22 L CB -0.211 41.836 42.059 -0.020 0.000 0.891 22 L HN 0.200 8.417 8.230 -0.021 0.000 0.432 23 R N -2.688 117.803 120.500 -0.014 0.000 2.070 23 R HA -0.422 3.923 4.340 0.007 0.000 0.233 23 R C 2.112 178.408 176.300 -0.005 0.000 1.137 23 R CA 3.997 60.099 56.100 0.004 0.000 0.945 23 R CB -1.249 29.064 30.300 0.022 0.000 0.845 23 R HN 0.326 8.584 8.270 -0.008 0.007 0.430 24 K N -0.604 119.783 120.400 -0.020 0.000 1.985 24 K HA -0.171 4.139 4.320 -0.017 0.000 0.210 24 K C 2.300 178.789 176.600 -0.185 0.000 1.047 24 K CA 2.992 59.239 56.287 -0.067 0.000 0.932 24 K CB -0.857 31.615 32.500 -0.046 0.000 0.716 24 K HN -0.269 7.973 8.250 -0.013 0.000 0.439 25 V N -0.216 119.612 119.914 -0.144 0.000 2.324 25 V HA -0.449 3.551 4.120 -0.199 0.000 0.250 25 V C 2.263 178.253 176.094 -0.172 0.000 1.060 25 V CA 3.909 66.109 62.300 -0.167 0.000 1.042 25 V CB -0.853 30.892 31.823 -0.130 0.000 0.650 25 V HN 0.236 8.366 8.190 -0.100 0.000 0.450 26 L N -0.828 120.322 121.223 -0.122 0.000 1.970 26 L HA -0.483 3.794 4.340 -0.105 0.000 0.212 26 L C 2.094 178.921 176.870 -0.072 0.000 1.071 26 L CA 3.295 58.083 54.840 -0.086 0.000 0.751 26 L CB -0.745 41.292 42.059 -0.037 0.000 0.889 26 L HN 0.104 8.161 8.230 -0.098 0.115 0.432 27 A N -1.247 121.543 122.820 -0.050 0.000 1.865 27 A HA -0.373 4.017 4.320 0.117 0.000 0.217 27 A C 1.958 179.443 177.584 -0.165 0.000 1.191 27 A CA 3.092 55.157 52.037 0.048 0.000 0.623 27 A CB -0.783 18.395 19.000 0.296 0.000 0.826 27 A HN -0.233 7.893 8.150 -0.040 0.000 0.444 28 V N -0.917 118.546 119.914 -0.752 0.000 2.214 28 V HA -0.644 2.590 4.120 -1.476 0.000 0.247 28 V C 2.227 178.138 176.094 -0.306 0.000 1.051 28 V CA 4.528 66.258 62.300 -0.951 0.000 1.003 28 V CB -0.200 31.105 31.823 -0.864 0.000 0.635 28 V HN 0.306 8.072 8.190 -0.706 0.000 0.447 29 V N -1.232 118.551 119.914 -0.218 0.000 2.380 29 V HA -0.559 3.520 4.120 -0.069 0.000 0.251 29 V C 2.356 178.432 176.094 -0.030 0.000 1.063 29 V CA 4.053 66.293 62.300 -0.100 0.000 1.055 29 V CB -1.229 30.524 31.823 -0.117 0.000 0.657 29 V HN -0.101 7.839 8.190 -0.262 0.093 0.455 30 G N -0.766 108.018 108.800 -0.028 0.000 2.604 30 G HA2 -0.327 3.657 3.960 0.040 0.000 0.216 30 G HA3 -0.327 3.717 3.960 0.046 -0.056 0.216 30 G C 0.948 175.896 174.900 0.080 0.000 1.265 30 G CA 2.345 47.467 45.100 0.037 0.000 0.804 30 G HN 0.218 8.270 8.290 -0.073 0.194 0.579 31 T N 4.923 119.549 114.554 0.120 0.000 2.708 31 T HA -0.504 4.000 4.350 0.138 -0.071 0.266 31 T C 1.861 176.637 174.700 0.128 0.000 1.037 31 T CA 5.228 67.422 62.100 0.157 0.000 1.146 31 T CB -0.193 68.828 68.868 0.256 0.000 0.865 31 T HN -0.215 8.104 8.240 0.133 0.000 0.435 32 A N 0.582 123.470 122.820 0.114 0.000 1.869 32 A HA -0.504 3.877 4.320 0.101 0.000 0.218 32 A C 1.449 179.077 177.584 0.073 0.000 1.203 32 A CA 3.157 55.245 52.037 0.086 0.000 0.638 32 A CB -0.712 18.315 19.000 0.046 0.000 0.831 32 A HN 0.187 8.400 8.150 0.104 0.000 0.450 33 A N -2.389 120.496 122.820 0.108 0.000 1.902 33 A HA -0.269 4.206 4.320 0.258 0.000 0.217 33 A C 2.352 180.012 177.584 0.127 0.000 1.181 33 A CA 2.484 54.642 52.037 0.202 0.000 0.623 33 A CB -0.458 18.687 19.000 0.241 0.000 0.818 33 A HN -0.300 7.791 8.150 0.088 0.112 0.443 34 A N -1.830 121.050 122.820 0.101 0.000 2.076 34 A HA -0.193 4.179 4.320 0.087 0.000 0.220 34 A C 1.454 179.058 177.584 0.033 0.000 1.160 34 A CA 2.104 54.186 52.037 0.076 0.000 0.653 34 A CB -0.501 18.548 19.000 0.082 0.000 0.801 34 A HN -0.086 8.055 8.150 0.102 0.071 0.455 35 S N -3.884 111.826 115.700 0.017 0.000 2.614 35 S HA 0.061 4.526 4.470 -0.010 0.000 0.230 35 S C -0.740 173.816 174.600 -0.073 0.000 0.952 35 S CA -0.089 58.105 58.200 -0.010 0.000 0.949 35 S CB 0.081 63.294 63.200 0.021 0.000 0.786 35 S HN -0.332 7.838 8.310 0.037 0.162 0.478 36 S N 1.761 117.365 115.700 -0.161 0.000 2.766 36 S HA 0.284 4.612 4.470 -0.236 0.000 0.307 36 S C -0.718 173.697 174.600 -0.308 0.000 1.121 36 S CA -0.762 57.226 58.200 -0.352 0.000 0.980 36 S CB 1.409 64.105 63.200 -0.840 0.000 1.159 36 S HN -0.245 7.793 8.310 -0.120 0.200 0.546 37 E N -0.285 119.728 120.200 -0.311 0.000 2.676 37 E HA 0.113 4.429 4.350 -0.058 0.000 0.222 37 E C -0.498 176.099 176.600 -0.004 0.000 0.968 37 E CA -0.581 55.754 56.400 -0.108 0.000 1.090 37 E CB 0.515 30.182 29.700 -0.055 0.000 1.066 37 E HN 0.363 8.503 8.360 -0.367 0.000 0.496 38 H N -0.799 118.280 119.070 0.014 0.000 2.983 38 H HA 0.076 4.639 4.556 0.012 0.000 0.361 38 H C -0.004 175.332 175.328 0.014 0.000 1.145 38 H CA -1.884 54.171 56.048 0.013 0.000 1.404 38 H CB -0.130 29.640 29.762 0.013 0.000 1.356 38 H HN -0.397 7.514 8.280 -0.615 0.000 0.612 39 P HA -0.014 4.453 4.420 0.078 0.000 0.234 39 P C -0.860 176.455 177.300 0.025 0.000 1.167 39 P CA 1.171 64.317 63.100 0.076 0.000 0.763 39 P CB 0.123 31.849 31.700 0.045 0.000 0.835 40 L N -2.727 118.457 121.223 -0.065 0.000 2.640 40 L HA 0.252 4.545 4.340 -0.079 0.000 0.230 40 L C 0.945 177.701 176.870 -0.190 0.000 1.123 40 L CA -0.541 54.194 54.840 -0.174 0.000 0.900 40 L CB 0.069 41.961 42.059 -0.280 0.000 1.146 40 L HN -0.198 7.912 8.230 -0.067 0.079 0.484 41 G N -0.243 108.577 108.800 0.034 0.000 2.514 41 G HA2 -0.401 3.749 3.960 0.316 0.000 0.217 41 G HA3 -0.401 3.757 3.960 0.330 0.000 0.217 41 G C 1.042 176.002 174.900 0.100 0.000 1.198 41 G CA 3.011 48.242 45.100 0.219 0.000 0.780 41 G HN -0.270 7.957 8.290 0.189 0.177 0.565 42 V N -1.350 118.607 119.914 0.071 0.000 2.324 42 V HA -0.455 3.699 4.120 0.056 0.000 0.250 42 V C 1.259 177.378 176.094 0.041 0.000 1.060 42 V CA 3.176 65.506 62.300 0.050 0.000 1.042 42 V CB -0.724 31.119 31.823 0.034 0.000 0.650 42 V HN -0.364 7.871 8.190 0.076 0.000 0.450 43 A N 0.351 123.186 122.820 0.024 0.000 1.828 43 A HA -0.321 4.016 4.320 0.029 0.000 0.215 43 A C 1.785 179.421 177.584 0.086 0.000 1.203 43 A CA 2.872 54.930 52.037 0.035 0.000 0.614 43 A CB -0.754 18.254 19.000 0.014 0.000 0.844 43 A HN -0.434 7.633 8.150 0.009 0.088 0.445 44 V N -1.523 118.423 119.914 0.054 0.000 2.380 44 V HA -0.661 3.529 4.120 0.116 0.000 0.251 44 V C 2.368 178.528 176.094 0.111 0.000 1.063 44 V CA 4.430 66.775 62.300 0.075 0.000 1.055 44 V CB -0.405 31.419 31.823 0.001 0.000 0.657 44 V HN 0.075 8.257 8.190 -0.014 0.000 0.455 45 T N 2.255 116.867 114.554 0.097 0.000 2.622 45 T HA -0.405 4.001 4.350 0.093 0.000 0.266 45 T C 1.919 176.675 174.700 0.094 0.000 1.047 45 T CA 4.818 66.974 62.100 0.092 0.000 1.159 45 T CB -0.329 68.587 68.868 0.081 0.000 0.863 45 T HN 0.337 8.512 8.240 0.085 0.116 0.422 46 K N 1.231 121.679 120.400 0.080 0.000 2.103 46 K HA -0.343 4.006 4.320 0.048 0.000 0.207 46 K C 2.287 178.942 176.600 0.092 0.000 1.048 46 K CA 3.086 59.408 56.287 0.058 0.000 0.930 46 K CB -0.140 32.371 32.500 0.017 0.000 0.716 46 K HN -0.409 7.883 8.250 0.071 0.000 0.444 47 Y N 0.403 120.704 120.300 0.002 0.000 2.060 47 Y HA -0.371 4.177 4.550 -0.002 0.000 0.276 47 Y C 2.158 178.060 175.900 0.003 0.000 1.127 47 Y CA 2.922 61.021 58.100 -0.002 0.000 1.104 47 Y CB -0.135 38.319 38.460 -0.010 0.000 0.983 47 Y HN -0.043 8.351 8.280 0.209 0.012 0.483 48 C N -3.246 116.195 119.300 0.236 0.000 2.410 48 C HA -0.479 4.039 4.460 0.096 0.000 0.281 48 C C 1.991 177.045 174.990 0.106 0.000 1.318 48 C CA 3.214 62.301 59.018 0.116 0.000 1.776 48 C CB 0.091 27.864 27.740 0.056 0.000 1.942 48 C HN 0.192 8.550 8.230 0.213 0.000 0.508 49 K N 2.180 122.642 120.400 0.103 0.000 2.097 49 K HA -0.240 4.275 4.320 0.065 -0.156 0.205 49 K C 1.915 178.554 176.600 0.065 0.000 1.050 49 K CA 3.134 59.465 56.287 0.073 0.000 0.938 49 K CB -0.146 32.390 32.500 0.061 0.000 0.718 49 K HN 0.185 8.397 8.250 0.118 0.109 0.442 50 E N -1.601 118.643 120.200 0.074 0.000 2.299 50 E HA -0.149 4.222 4.350 0.036 0.000 0.193 50 E C 1.825 178.468 176.600 0.072 0.000 0.998 50 E CA 2.393 58.824 56.400 0.052 0.000 0.851 50 E CB 0.068 29.777 29.700 0.015 0.000 0.795 50 E HN -0.266 8.056 8.360 0.097 0.096 0.492 51 E N -1.707 118.562 120.200 0.115 0.000 2.112 51 E HA -0.157 4.255 4.350 0.102 0.000 0.190 51 E C 1.246 177.885 176.600 0.066 0.000 0.979 51 E CA 1.659 58.124 56.400 0.108 0.000 0.814 51 E CB 0.620 30.402 29.700 0.136 0.000 0.762 51 E HN -0.232 8.082 8.360 0.145 0.133 0.460 52 L N -3.537 117.722 121.223 0.061 0.000 2.298 52 L HA 0.006 4.371 4.340 0.041 0.000 0.209 52 L C 1.050 177.944 176.870 0.039 0.000 1.084 52 L CA 0.455 55.323 54.840 0.046 0.000 0.816 52 L CB 1.528 43.616 42.059 0.048 0.000 0.967 52 L HN -0.250 8.022 8.230 0.071 0.000 0.460 53 G N -1.889 106.935 108.800 0.041 0.000 2.141 53 G HA2 -0.347 3.661 3.960 0.030 0.000 0.231 53 G HA3 -0.347 3.630 3.960 0.027 0.000 0.231 53 G C -1.054 173.864 174.900 0.030 0.000 0.984 53 G CA 0.193 45.312 45.100 0.031 0.000 0.660 53 G HN -0.244 7.967 8.290 0.048 0.108 0.525 54 T N -0.539 114.036 114.554 0.035 0.000 2.893 54 T HA 0.169 4.537 4.350 0.028 0.000 0.291 54 T C -1.113 173.610 174.700 0.040 0.000 1.028 54 T CA -1.246 60.874 62.100 0.034 0.000 0.995 54 T CB 1.716 70.604 68.868 0.033 0.000 1.051 54 T HN -0.891 7.328 8.240 0.041 0.045 0.470 55 E N 5.502 125.723 120.200 0.037 0.000 2.444 55 E HA 0.122 4.499 4.350 0.044 0.000 0.191 55 E C -1.002 175.625 176.600 0.046 0.000 1.041 55 E CA -1.157 55.267 56.400 0.040 0.000 0.883 55 E CB 0.152 29.872 29.700 0.033 0.000 1.024 55 E HN 0.456 8.835 8.360 0.032 0.000 0.470 56 T N 3.160 117.743 114.554 0.049 0.000 2.738 56 T HA 0.084 4.471 4.350 0.061 0.000 0.298 56 T C -1.079 173.665 174.700 0.074 0.000 0.962 56 T CA 0.231 62.366 62.100 0.059 0.000 0.972 56 T CB 0.178 69.076 68.868 0.049 0.000 0.928 56 T HN -0.383 7.792 8.240 0.045 0.092 0.474 57 L N 2.503 123.778 121.223 0.088 0.000 2.672 57 L HA 0.354 4.766 4.340 0.120 0.000 0.256 57 L C -1.018 175.917 176.870 0.109 0.000 0.946 57 L CA -0.279 54.624 54.840 0.105 0.000 0.889 57 L CB 2.530 44.644 42.059 0.093 0.000 1.441 57 L HN -0.460 7.819 8.230 0.082 0.000 0.418 58 G N -2.743 106.136 108.800 0.132 0.000 2.237 58 G HA2 -0.288 3.732 3.960 0.100 0.000 0.153 58 G HA3 -0.288 3.715 3.960 0.072 0.000 0.153 58 G C -1.689 173.278 174.900 0.111 0.000 1.039 58 G CA -0.234 44.929 45.100 0.104 0.000 0.719 58 G HN 0.133 8.516 8.290 0.156 0.000 0.491 59 Y N -0.733 119.589 120.300 0.037 0.000 2.327 59 Y HA 0.144 4.700 4.550 0.011 0.000 0.336 59 Y C -1.708 174.205 175.900 0.022 0.000 1.035 59 Y CA -0.587 57.525 58.100 0.020 0.000 1.165 59 Y CB 1.576 40.044 38.460 0.013 0.000 1.181 59 Y HN -0.473 7.969 8.280 0.269 0.000 0.494 60 C N 7.176 126.303 119.300 -0.288 0.000 2.285 60 C HA 0.137 4.615 4.460 0.031 0.000 0.335 60 C C -0.431 174.508 174.990 -0.085 0.000 1.267 60 C CA -0.483 58.464 59.018 -0.120 0.000 1.762 60 C CB 1.657 29.305 27.740 -0.153 0.000 2.365 60 C HN 0.788 8.633 8.230 -0.642 0.000 0.527 61 T N 5.177 119.800 114.554 0.115 0.000 3.156 61 T HA -0.006 4.459 4.350 0.192 0.000 0.236 61 T C -0.413 174.351 174.700 0.106 0.000 0.978 61 T CA 0.315 62.509 62.100 0.156 0.000 1.240 61 T CB 0.637 69.604 68.868 0.165 0.000 0.951 61 T HN 0.868 9.079 8.240 0.127 0.104 0.420 62 D N 2.300 122.767 120.400 0.111 0.000 2.181 62 D HA 0.175 4.886 4.640 0.120 0.000 0.248 62 D C -1.573 174.847 176.300 0.199 0.000 1.020 62 D CA 0.008 54.082 54.000 0.124 0.000 0.891 62 D CB 2.230 43.083 40.800 0.088 0.000 1.187 62 D HN -0.502 7.933 8.370 0.108 0.000 0.443 63 F N 2.729 122.684 119.950 0.008 0.000 2.547 63 F HA 0.252 4.777 4.527 -0.004 0.000 0.316 63 F C -2.087 173.714 175.800 0.001 0.000 1.121 63 F CA -0.880 57.118 58.000 -0.003 0.000 0.911 63 F CB 3.002 41.991 39.000 -0.018 0.000 1.179 63 F HN 0.127 8.552 8.300 0.208 0.000 0.443 64 Q N 6.268 125.652 119.800 -0.694 0.000 2.269 64 Q HA 0.367 4.384 4.340 -0.539 0.000 0.263 64 Q C -2.268 173.283 176.000 -0.748 0.000 0.983 64 Q CA -1.178 54.272 55.803 -0.589 0.000 0.777 64 Q CB 4.048 32.659 28.738 -0.211 0.000 1.273 64 Q HN 0.436 8.344 8.270 -0.603 0.000 0.440 65 A N 3.239 125.635 122.820 -0.706 0.000 2.324 65 A HA 0.292 4.320 4.320 -0.486 0.000 0.330 65 A C -1.358 176.013 177.584 -0.356 0.000 1.165 65 A CA -0.979 50.759 52.037 -0.498 0.000 0.813 65 A CB 1.436 20.217 19.000 -0.366 0.000 1.197 65 A HN 0.342 8.122 8.150 -0.616 0.000 0.484 66 V N 1.169 120.861 119.914 -0.369 0.000 2.658 66 V HA 0.249 4.202 4.120 -0.279 0.000 0.259 66 V C -2.268 173.658 176.094 -0.281 0.000 0.933 66 V CA -2.955 59.112 62.300 -0.388 0.000 0.871 66 V CB 1.697 33.049 31.823 -0.785 0.000 1.062 66 V HN 0.135 8.115 8.190 -0.350 0.000 0.479 67 P HA -0.016 4.337 4.420 -0.111 0.000 0.264 67 P C -0.520 176.729 177.300 -0.085 0.000 1.537 67 P CA 0.639 63.673 63.100 -0.110 0.000 1.189 67 P CB -1.466 30.192 31.700 -0.071 0.000 1.687 68 G N 2.758 111.501 108.800 -0.094 0.000 3.246 68 G HA2 -0.192 3.748 3.960 -0.033 0.000 0.218 68 G HA3 -0.192 3.751 3.960 -0.030 0.000 0.218 68 G C -0.405 174.473 174.900 -0.036 0.000 0.978 68 G CA 0.223 45.294 45.100 -0.048 0.000 0.825 68 G HN 0.277 8.490 8.290 -0.129 0.000 0.546 69 C N -0.334 118.903 119.300 -0.105 0.000 3.054 69 C HA 0.612 5.098 4.460 0.043 0.000 0.527 69 C C -0.798 174.069 174.990 -0.206 0.000 1.347 69 C CA -0.815 58.169 59.018 -0.057 0.000 2.453 69 C CB 4.061 31.871 27.740 0.115 0.000 3.406 69 C HN -0.263 7.851 8.230 -0.193 0.000 0.562 70 G N -1.821 106.720 108.800 -0.430 0.000 2.513 70 G HA2 0.248 4.061 3.960 -0.244 0.000 0.182 70 G HA3 0.248 4.133 3.960 -0.448 -0.194 0.182 70 G C -3.507 171.089 174.900 -0.507 0.000 1.190 70 G CA 0.554 45.400 45.100 -0.422 0.000 0.987 70 G HN -0.297 7.714 8.290 -0.465 0.000 0.479 71 I N -5.829 114.463 120.570 -0.463 0.000 3.093 71 I HA 0.516 4.416 4.170 -0.450 0.000 0.308 71 I C -2.704 173.265 176.117 -0.247 0.000 1.303 71 I CA -1.899 59.187 61.300 -0.357 0.000 0.975 71 I CB 3.878 41.767 38.000 -0.186 0.000 1.286 71 I HN 0.466 8.435 8.210 -0.401 0.000 0.459 72 G N -1.232 107.459 108.800 -0.182 0.000 2.732 72 G HA2 0.720 4.908 3.960 0.011 0.000 0.296 72 G HA3 0.720 4.694 3.960 0.023 0.000 0.296 72 G C -2.781 172.104 174.900 -0.026 0.000 1.448 72 G CA 0.006 45.083 45.100 -0.038 0.000 0.911 72 G HN 0.420 8.555 8.290 -0.257 0.000 0.528 73 C N -3.019 116.315 119.300 0.058 0.000 3.303 73 C HA 0.358 4.895 4.460 0.082 -0.027 0.340 73 C C -2.071 172.989 174.990 0.116 0.000 1.274 73 C CA -2.393 56.687 59.018 0.103 0.000 1.234 73 C CB 3.413 31.268 27.740 0.192 0.000 1.532 73 C HN 0.438 8.608 8.230 0.075 0.105 0.483 74 K N 0.784 121.255 120.400 0.118 0.000 2.265 74 K HA 0.569 5.114 4.320 0.134 -0.145 0.267 74 K C -1.043 175.630 176.600 0.122 0.000 0.994 74 K CA -0.711 55.644 56.287 0.114 0.000 0.860 74 K CB 1.210 33.758 32.500 0.079 0.000 1.099 74 K HN 0.276 8.467 8.250 0.124 0.134 0.448 75 V N 0.713 120.720 119.914 0.154 0.000 2.709 75 V HA 0.989 5.330 4.120 0.170 -0.119 0.308 75 V C -1.485 174.739 176.094 0.217 0.000 1.062 75 V CA -2.378 60.026 62.300 0.173 0.000 0.901 75 V CB 3.459 35.376 31.823 0.156 0.000 1.003 75 V HN 0.209 8.514 8.190 0.190 0.000 0.425 76 S N 4.091 119.894 115.700 0.172 0.000 2.582 76 S HA 0.127 4.798 4.470 0.336 0.000 0.287 76 S C -1.335 173.308 174.600 0.071 0.000 1.146 76 S CA -0.059 58.209 58.200 0.114 0.000 0.941 76 S CB 2.077 65.020 63.200 -0.429 0.000 1.115 76 S HN 0.162 8.607 8.310 0.226 0.000 0.458 77 N N 3.589 122.360 118.700 0.119 0.000 2.373 77 N HA 0.176 4.901 4.740 -0.024 0.000 0.181 77 N C 1.020 176.522 175.510 -0.014 0.000 1.082 77 N CA 0.601 53.676 53.050 0.043 0.000 0.885 77 N CB 1.570 40.116 38.487 0.098 0.000 0.977 77 N HN 0.642 9.141 8.380 0.199 0.000 0.462 78 V N 0.717 120.648 119.914 0.028 0.000 2.317 78 V HA -0.599 3.546 4.120 0.041 0.000 0.251 78 V C 0.612 176.670 176.094 -0.060 0.000 1.065 78 V CA 4.335 66.644 62.300 0.015 0.000 1.049 78 V CB 0.072 31.933 31.823 0.063 0.000 0.651 78 V HN -0.119 8.083 8.190 0.094 0.045 0.450 79 E N -0.554 119.567 120.200 -0.132 0.000 2.051 79 E HA -0.309 3.970 4.350 -0.119 0.000 0.192 79 E C 2.092 178.594 176.600 -0.164 0.000 0.991 79 E CA 3.473 59.777 56.400 -0.159 0.000 0.799 79 E CB -0.830 28.740 29.700 -0.217 0.000 0.748 79 E HN 0.279 8.536 8.360 -0.159 0.007 0.449 80 G N -1.864 106.803 108.800 -0.221 0.000 2.443 80 G HA2 -0.216 3.625 3.960 -0.198 0.000 0.219 80 G HA3 -0.216 3.609 3.960 -0.225 0.000 0.219 80 G C 0.741 175.586 174.900 -0.091 0.000 1.131 80 G CA 1.355 46.340 45.100 -0.190 0.000 0.775 80 G HN -0.558 7.499 8.290 -0.264 0.075 0.547 81 I N 0.714 121.247 120.570 -0.061 0.000 2.490 81 I HA -0.258 3.900 4.170 -0.020 0.000 0.234 81 I C 1.484 177.587 176.117 -0.024 0.000 1.066 81 I CA 2.217 63.502 61.300 -0.025 0.000 1.405 81 I CB 0.299 38.298 38.000 -0.001 0.000 1.191 81 I HN -0.390 7.639 8.210 -0.069 0.139 0.433 82 L N -0.362 120.848 121.223 -0.021 0.000 2.079 82 L HA -0.272 4.063 4.340 -0.009 0.000 0.210 82 L C 0.235 177.088 176.870 -0.028 0.000 1.081 82 L CA 1.347 56.177 54.840 -0.017 0.000 0.752 82 L CB 0.436 42.488 42.059 -0.010 0.000 0.896 82 L HN -0.252 7.968 8.230 -0.018 0.000 0.433 83 A N -5.078 117.714 122.820 -0.046 0.000 2.687 83 A HA -0.417 4.005 4.320 -0.070 -0.144 0.299 83 A C -1.020 176.541 177.584 -0.039 0.000 1.497 83 A CA 0.905 52.911 52.037 -0.051 0.000 0.751 83 A CB -1.890 17.085 19.000 -0.043 0.000 1.048 83 A HN -0.392 7.614 8.150 -0.057 0.110 0.464 84 A N -3.861 118.935 122.820 -0.039 0.000 1.784 84 A HA 0.032 4.335 4.320 -0.028 0.000 0.185 84 A C -1.423 176.143 177.584 -0.030 0.000 1.964 84 A CA 0.793 52.812 52.037 -0.029 0.000 1.540 84 A CB 1.089 20.078 19.000 -0.019 0.000 1.588 84 A HN 0.324 8.446 8.150 -0.045 0.000 0.320 85 V N -2.810 117.084 119.914 -0.032 0.000 2.260 85 V HA 0.429 4.530 4.120 -0.031 0.000 0.263 85 V C -2.735 173.325 176.094 -0.056 0.000 1.036 85 V CA -3.344 58.937 62.300 -0.032 0.000 0.874 85 V CB -0.407 31.408 31.823 -0.013 0.000 1.116 85 V HN -0.424 7.746 8.190 -0.032 0.000 0.454 86 P HA 0.063 4.394 4.420 -0.148 0.000 0.271 86 P C -1.140 176.065 177.300 -0.159 0.000 1.216 86 P CA -0.293 62.731 63.100 -0.126 0.000 0.771 86 P CB 0.911 32.543 31.700 -0.113 0.000 0.864 87 Q N 3.063 122.691 119.800 -0.286 0.000 2.444 87 Q HA 0.249 4.446 4.340 -0.238 0.000 0.251 87 Q C -1.485 174.078 176.000 -0.730 0.000 0.939 87 Q CA -1.312 54.247 55.803 -0.407 0.000 0.740 87 Q CB 2.284 30.814 28.738 -0.347 0.000 1.308 87 Q HN 0.281 8.353 8.270 -0.329 0.000 0.461 88 T N 3.518 117.839 114.554 -0.388 0.000 2.775 88 T HA -0.098 4.056 4.350 -0.326 0.000 0.281 88 T C -0.530 174.050 174.700 -0.200 0.000 0.908 88 T CA 0.080 62.010 62.100 -0.285 0.000 1.123 88 T CB -0.260 68.555 68.868 -0.089 0.000 0.879 88 T HN 0.006 8.106 8.240 -0.235 0.000 0.547 89 F N 8.129 128.109 119.950 0.050 0.000 2.468 89 F HA 0.178 4.858 4.527 0.037 -0.131 0.356 89 F C 0.348 176.180 175.800 0.053 0.000 1.167 89 F CA -1.850 56.177 58.000 0.045 0.000 1.135 89 F CB -0.959 38.066 39.000 0.042 0.000 1.197 89 F HN -0.335 7.693 8.300 -0.453 0.000 0.569 90 S N 4.190 120.015 115.700 0.208 0.000 2.531 90 S HA 0.016 4.708 4.470 0.134 -0.141 0.279 90 S C -1.025 173.660 174.600 0.142 0.000 1.305 90 S CA 1.174 59.462 58.200 0.146 0.000 1.058 90 S CB 0.651 63.919 63.200 0.112 0.000 0.899 90 S HN 0.294 8.833 8.310 0.203 -0.107 0.493 91 V N 6.115 126.105 119.914 0.126 0.000 2.532 91 V HA 0.782 5.159 4.120 0.104 -0.194 0.294 91 V C -2.428 173.727 176.094 0.102 0.000 1.036 91 V CA -1.692 60.673 62.300 0.108 0.000 0.876 91 V CB 2.441 34.323 31.823 0.097 0.000 1.012 91 V HN 0.788 8.940 8.190 0.121 0.111 0.432 92 L N 6.392 127.691 121.223 0.126 0.000 2.354 92 L HA 1.004 5.547 4.340 0.082 -0.154 0.269 92 L C -2.150 174.804 176.870 0.140 0.000 1.005 92 L CA -1.986 52.945 54.840 0.152 0.000 0.819 92 L CB 3.134 45.397 42.059 0.340 0.000 1.311 92 L HN 0.782 9.089 8.230 0.129 0.000 0.423 93 I N 0.544 121.156 120.570 0.070 0.000 2.619 93 I HA 0.901 5.313 4.170 0.114 -0.174 0.292 93 I C -1.858 174.271 176.117 0.020 0.000 1.100 93 I CA -2.253 59.085 61.300 0.063 0.000 1.043 93 I CB 3.807 41.820 38.000 0.022 0.000 1.239 93 I HN 0.842 8.939 8.210 -0.015 0.105 0.420 94 G N 5.680 114.542 108.800 0.103 0.000 2.488 94 G HA2 0.447 4.434 3.960 0.007 0.000 0.301 94 G HA3 0.447 4.566 3.960 0.148 -0.070 0.301 94 G C -2.920 172.054 174.900 0.123 0.000 1.339 94 G CA 0.353 45.509 45.100 0.093 0.000 0.803 94 G HN 0.543 8.912 8.290 0.131 0.000 0.482 95 N N -0.900 117.870 118.700 0.117 0.000 2.717 95 N HA 0.386 5.298 4.740 0.073 -0.128 0.314 95 N C 1.221 176.796 175.510 0.108 0.000 1.324 95 N CA -2.023 51.082 53.050 0.090 0.000 0.902 95 N CB 2.098 40.621 38.487 0.061 0.000 1.126 95 N HN -0.447 8.001 8.380 0.113 0.000 0.579 96 R N 0.595 121.138 120.500 0.072 0.000 2.133 96 R HA -0.460 3.908 4.340 0.048 0.000 0.247 96 R C 1.677 178.022 176.300 0.075 0.000 1.151 96 R CA 4.148 60.283 56.100 0.059 0.000 0.971 96 R CB -0.534 29.791 30.300 0.042 0.000 0.866 96 R HN 0.517 8.822 8.270 0.057 0.000 0.447 97 E N -1.285 118.976 120.200 0.102 0.000 2.021 97 E HA -0.341 4.062 4.350 0.089 0.000 0.200 97 E C 1.751 178.469 176.600 0.197 0.000 1.015 97 E CA 3.422 59.899 56.400 0.129 0.000 0.824 97 E CB -0.599 29.181 29.700 0.134 0.000 0.762 97 E HN -0.057 8.466 8.360 0.093 -0.107 0.454 98 W N -0.755 120.540 121.300 -0.007 0.000 2.355 98 W HA -0.330 4.323 4.660 -0.012 0.000 0.309 98 W C 2.072 178.586 176.519 -0.008 0.000 1.206 98 W CA 1.698 59.037 57.345 -0.010 0.000 1.284 98 W CB 0.521 29.974 29.460 -0.012 0.000 1.145 98 W HN -0.665 7.727 8.180 0.354 0.000 0.502 99 L N -0.651 120.617 121.223 0.074 0.000 2.051 99 L HA -0.456 3.832 4.340 -0.087 0.000 0.214 99 L C 1.920 178.726 176.870 -0.107 0.000 1.076 99 L CA 3.274 58.089 54.840 -0.041 0.000 0.758 99 L CB -0.451 41.619 42.059 0.017 0.000 0.890 99 L HN 0.255 8.597 8.230 0.187 0.000 0.433 100 R N -3.035 117.426 120.500 -0.065 0.000 2.100 100 R HA -0.198 4.097 4.340 -0.075 0.000 0.220 100 R C 2.664 178.887 176.300 -0.128 0.000 1.091 100 R CA 1.850 57.906 56.100 -0.073 0.000 0.986 100 R CB -0.644 29.641 30.300 -0.026 0.000 0.888 100 R HN 0.147 8.403 8.270 -0.011 0.007 0.444 101 R N -0.460 119.944 120.500 -0.159 0.000 2.139 101 R HA -0.274 3.991 4.340 -0.125 0.000 0.243 101 R C 1.044 177.121 176.300 -0.371 0.000 1.145 101 R CA 2.291 58.254 56.100 -0.229 0.000 0.976 101 R CB -0.423 29.748 30.300 -0.215 0.000 0.866 101 R HN 0.291 8.315 8.270 -0.100 0.185 0.449 102 N N -4.757 113.656 118.700 -0.480 0.000 2.227 102 N HA 0.146 4.672 4.740 -0.356 0.000 0.196 102 N C 0.788 176.150 175.510 -0.247 0.000 1.142 102 N CA 0.477 53.273 53.050 -0.424 0.000 0.887 102 N CB 0.864 38.988 38.487 -0.606 0.000 1.022 102 N HN -0.337 7.727 8.380 -0.485 0.026 0.500 103 G N -0.264 108.416 108.800 -0.201 0.000 2.396 103 G HA2 -0.093 3.799 3.960 -0.114 0.000 0.214 103 G HA3 -0.093 3.898 3.960 -0.103 -0.093 0.214 103 G C -1.078 173.766 174.900 -0.092 0.000 1.166 103 G CA 0.834 45.860 45.100 -0.123 0.000 0.793 103 G HN -0.161 7.793 8.290 -0.224 0.202 0.533 104 L N -4.508 116.660 121.223 -0.091 0.000 2.995 104 L HA 0.238 4.539 4.340 -0.065 0.000 0.281 104 L C -1.195 175.638 176.870 -0.061 0.000 1.010 104 L CA -0.164 54.637 54.840 -0.066 0.000 1.019 104 L CB 1.347 43.378 42.059 -0.046 0.000 1.601 104 L HN -0.380 7.673 8.230 -0.108 0.113 0.360 105 T N 0.609 115.138 114.554 -0.043 0.000 2.764 105 T HA -0.079 4.247 4.350 -0.039 0.000 0.243 105 T C -0.338 174.346 174.700 -0.026 0.000 1.065 105 T CA 2.594 64.674 62.100 -0.034 0.000 1.219 105 T CB 0.384 69.237 68.868 -0.025 0.000 0.918 105 T HN 0.017 8.235 8.240 -0.037 0.000 0.409 106 I N -2.364 118.195 120.570 -0.019 0.000 2.787 106 I HA 0.103 4.266 4.170 -0.011 0.000 0.294 106 I C -2.127 173.984 176.117 -0.009 0.000 1.365 106 I CA -0.236 61.057 61.300 -0.011 0.000 1.029 106 I CB 3.105 41.101 38.000 -0.006 0.000 1.313 106 I HN -0.495 7.704 8.210 -0.019 0.000 0.431 107 S N 6.388 122.085 115.700 -0.005 0.000 2.776 107 S HA 0.417 4.885 4.470 -0.004 0.000 0.284 107 S C 0.602 175.203 174.600 0.002 0.000 1.160 107 S CA -0.268 57.930 58.200 -0.003 0.000 1.051 107 S CB 0.696 63.893 63.200 -0.005 0.000 1.037 107 S HN 0.150 8.457 8.310 -0.004 0.000 0.485 108 S N 7.484 123.186 115.700 0.002 0.000 2.419 108 S HA -0.281 4.192 4.470 0.006 0.000 0.233 108 S C 1.223 175.827 174.600 0.007 0.000 1.016 108 S CA 2.902 61.105 58.200 0.005 0.000 0.974 108 S CB 0.059 63.262 63.200 0.004 0.000 0.786 108 S HN 0.711 9.021 8.310 0.001 0.000 0.492 109 D N 0.649 121.052 120.400 0.006 0.000 2.123 109 D HA -0.153 4.492 4.640 0.010 0.000 0.200 109 D C 2.282 178.589 176.300 0.012 0.000 0.976 109 D CA 3.223 57.228 54.000 0.008 0.000 0.831 109 D CB -0.213 40.590 40.800 0.006 0.000 0.974 109 D HN 0.121 8.463 8.370 0.004 0.029 0.469 110 V N 0.370 120.290 119.914 0.009 0.000 2.358 110 V HA -0.492 3.635 4.120 0.013 0.000 0.246 110 V C 1.745 177.848 176.094 0.016 0.000 1.047 110 V CA 3.324 65.630 62.300 0.011 0.000 1.035 110 V CB -0.042 31.783 31.823 0.004 0.000 0.658 110 V HN -0.332 7.861 8.190 0.005 0.000 0.452 111 S N -0.227 115.482 115.700 0.015 0.000 2.355 111 S HA -0.407 4.075 4.470 0.021 0.000 0.222 111 S C 1.310 175.923 174.600 0.022 0.000 1.031 111 S CA 3.888 62.099 58.200 0.018 0.000 0.993 111 S CB -0.217 62.992 63.200 0.015 0.000 0.859 111 S HN 0.068 8.384 8.310 0.011 0.000 0.453 112 D N 1.657 122.068 120.400 0.019 0.000 2.097 112 D HA -0.263 4.388 4.640 0.019 0.000 0.195 112 D C 1.576 177.892 176.300 0.028 0.000 0.989 112 D CA 2.873 56.884 54.000 0.020 0.000 0.827 112 D CB -0.125 40.684 40.800 0.014 0.000 0.966 112 D HN -0.390 7.883 8.370 0.015 0.106 0.456 113 A N -0.766 122.073 122.820 0.032 0.000 1.877 113 A HA -0.294 4.055 4.320 0.049 0.000 0.216 113 A C 2.193 179.818 177.584 0.069 0.000 1.186 113 A CA 2.997 55.063 52.037 0.049 0.000 0.620 113 A CB -0.617 18.410 19.000 0.045 0.000 0.822 113 A HN -0.197 7.969 8.150 0.026 0.000 0.443 114 M N -1.608 118.024 119.600 0.053 0.000 2.065 114 M HA -0.392 4.125 4.480 0.061 0.000 0.259 114 M C 2.510 178.850 176.300 0.067 0.000 1.069 114 M CA 3.570 58.904 55.300 0.056 0.000 1.110 114 M CB -0.019 32.604 32.600 0.037 0.000 1.328 114 M HN -0.037 8.277 8.290 0.039 0.000 0.405 115 T N 0.331 114.915 114.554 0.050 0.000 2.915 115 T HA -0.339 4.150 4.350 0.046 -0.112 0.269 115 T C 2.024 176.751 174.700 0.046 0.000 1.071 115 T CA 3.638 65.764 62.100 0.044 0.000 1.132 115 T CB -0.498 68.388 68.868 0.030 0.000 0.878 115 T HN -0.210 8.054 8.240 0.041 0.000 0.479 116 D N 1.231 121.659 120.400 0.047 0.000 2.117 116 D HA -0.174 4.470 4.640 0.008 0.000 0.197 116 D C 1.873 178.187 176.300 0.023 0.000 0.987 116 D CA 3.277 57.292 54.000 0.025 0.000 0.829 116 D CB -0.085 40.726 40.800 0.018 0.000 0.961 116 D HN -0.210 7.967 8.370 0.051 0.224 0.460 117 H N -1.249 117.826 119.070 0.008 0.000 2.482 117 H HA 0.110 4.671 4.556 0.008 0.000 0.286 117 H C 2.129 177.463 175.328 0.010 0.000 1.017 117 H CA 2.396 58.449 56.048 0.009 0.000 1.322 117 H CB 1.088 30.855 29.762 0.009 0.000 1.426 117 H HN -0.339 8.046 8.280 0.176 0.000 0.546 118 E N 0.443 120.733 120.200 0.151 0.000 2.333 118 E HA -0.236 4.301 4.350 0.103 -0.125 0.198 118 E C 2.128 178.769 176.600 0.069 0.000 1.007 118 E CA 2.166 58.624 56.400 0.096 0.000 0.845 118 E CB -0.547 29.192 29.700 0.065 0.000 0.766 118 E HN -0.161 8.197 8.360 0.135 0.083 0.507 119 M N -0.291 119.339 119.600 0.050 0.000 2.549 119 M HA -0.199 4.297 4.480 0.026 0.000 0.260 119 M C 0.976 177.292 176.300 0.025 0.000 1.076 119 M CA 2.367 57.681 55.300 0.025 0.000 1.090 119 M CB -0.014 32.587 32.600 0.002 0.000 1.418 119 M HN -0.444 7.817 8.290 0.051 0.059 0.486 120 K N -2.186 118.243 120.400 0.048 0.000 2.404 120 K HA 0.038 4.373 4.320 0.026 0.000 0.194 120 K C 0.031 176.665 176.600 0.057 0.000 1.023 120 K CA -0.221 56.096 56.287 0.051 0.000 1.094 120 K CB 0.406 32.956 32.500 0.083 0.000 0.841 120 K HN -0.391 7.724 8.250 0.076 0.181 0.523 121 G N -2.003 106.832 108.800 0.057 0.000 2.144 121 G HA2 -0.434 3.553 3.960 0.044 0.000 0.218 121 G HA3 -0.434 3.748 3.960 0.044 -0.196 0.218 121 G C -0.966 173.964 174.900 0.051 0.000 0.988 121 G CA -0.256 44.873 45.100 0.049 0.000 0.659 121 G HN -0.182 7.954 8.290 0.059 0.190 0.522 122 Q N 0.973 120.812 119.800 0.065 0.000 2.293 122 Q HA 0.292 4.807 4.340 0.036 -0.154 0.251 122 Q C -0.358 175.663 176.000 0.035 0.000 0.930 122 Q CA 0.339 56.170 55.803 0.048 0.000 0.893 122 Q CB 1.676 30.444 28.738 0.050 0.000 1.215 122 Q HN -0.324 7.952 8.270 0.087 0.046 0.425 123 T N 4.000 118.568 114.554 0.022 0.000 2.807 123 T HA 0.257 4.622 4.350 0.026 0.000 0.279 123 T C -1.794 172.914 174.700 0.013 0.000 0.993 123 T CA -0.872 61.241 62.100 0.021 0.000 0.970 123 T CB 2.007 70.889 68.868 0.023 0.000 0.950 123 T HN 0.687 8.807 8.240 0.017 0.130 0.441 124 A N 6.264 129.095 122.820 0.017 0.000 2.269 124 A HA 0.399 4.721 4.320 0.005 0.000 0.302 124 A C -1.467 176.132 177.584 0.026 0.000 1.266 124 A CA -1.091 50.955 52.037 0.016 0.000 0.894 124 A CB 0.891 19.902 19.000 0.019 0.000 1.147 124 A HN 0.622 8.786 8.150 0.023 0.000 0.537 125 I N -0.348 120.237 120.570 0.024 0.000 2.540 125 I HA 0.572 4.940 4.170 0.043 -0.172 0.280 125 I C -1.991 174.148 176.117 0.036 0.000 1.083 125 I CA -0.903 60.417 61.300 0.033 0.000 1.080 125 I CB 1.447 39.462 38.000 0.026 0.000 1.205 125 I HN 0.465 8.684 8.210 0.016 0.000 0.459 126 L N 3.834 125.088 121.223 0.052 0.000 2.303 126 L HA 0.495 4.858 4.340 0.038 0.000 0.266 126 L C -2.101 174.812 176.870 0.072 0.000 1.011 126 L CA -1.343 53.528 54.840 0.051 0.000 0.818 126 L CB 2.079 44.165 42.059 0.045 0.000 1.326 126 L HN 0.645 8.914 8.230 0.066 0.000 0.435 127 V N -1.588 118.364 119.914 0.063 0.000 2.588 127 V HA 0.635 4.982 4.120 0.099 -0.168 0.304 127 V C -1.561 174.574 176.094 0.070 0.000 1.042 127 V CA -1.239 61.106 62.300 0.075 0.000 0.877 127 V CB 3.401 35.258 31.823 0.058 0.000 0.996 127 V HN 0.832 8.940 8.190 0.048 0.110 0.425 128 A N 6.447 129.323 122.820 0.093 0.000 2.312 128 A HA 0.551 5.074 4.320 0.048 -0.175 0.326 128 A C -2.186 175.442 177.584 0.074 0.000 1.172 128 A CA -1.835 50.245 52.037 0.072 0.000 0.821 128 A CB 2.911 21.953 19.000 0.070 0.000 1.166 128 A HN 1.098 9.219 8.150 0.129 0.106 0.493 129 I N 1.351 121.953 120.570 0.054 0.000 2.466 129 I HA 0.640 5.078 4.170 0.081 -0.219 0.289 129 I C -0.059 176.096 176.117 0.062 0.000 1.026 129 I CA -2.823 58.513 61.300 0.061 0.000 1.078 129 I CB 1.970 39.992 38.000 0.036 0.000 1.249 129 I HN 0.691 8.819 8.210 0.039 0.105 0.429 130 D N 7.644 128.097 120.400 0.088 0.000 2.800 130 D HA -0.331 4.368 4.640 0.099 0.000 0.232 130 D C 0.246 176.577 176.300 0.052 0.000 1.137 130 D CA 1.204 55.255 54.000 0.084 0.000 0.718 130 D CB -1.619 39.234 40.800 0.089 0.000 1.084 130 D HN 0.755 9.075 8.370 0.107 0.115 0.432 131 G N -5.393 103.434 108.800 0.046 0.000 2.160 131 G HA2 -0.411 3.555 3.960 0.011 0.000 0.251 131 G HA3 -0.411 3.555 3.960 0.011 0.000 0.251 131 G C -1.191 173.709 174.900 0.000 0.000 1.008 131 G CA 0.421 45.531 45.100 0.016 0.000 0.724 131 G HN 0.345 8.660 8.290 0.063 0.013 0.514 132 V N -0.717 119.203 119.914 0.011 0.000 2.655 132 V HA 0.091 4.204 4.120 -0.012 0.000 0.301 132 V C -0.902 175.196 176.094 0.007 0.000 1.082 132 V CA -1.199 61.101 62.300 0.001 0.000 0.899 132 V CB 3.359 35.184 31.823 0.004 0.000 1.014 132 V HN -0.956 7.103 8.190 0.027 0.147 0.429 133 L N 6.764 127.986 121.223 -0.001 0.000 2.780 133 L HA -0.225 4.126 4.340 0.019 0.000 0.275 133 L C 0.177 177.052 176.870 0.008 0.000 1.153 133 L CA 1.441 56.285 54.840 0.007 0.000 0.993 133 L CB -0.319 41.739 42.059 -0.002 0.000 1.319 133 L HN 0.592 8.814 8.230 -0.013 0.000 0.479 134 C N 5.799 125.108 119.300 0.015 0.000 2.505 134 C HA -0.081 4.444 4.460 0.001 -0.065 0.279 134 C C -0.356 174.637 174.990 0.005 0.000 1.316 134 C CA -0.060 58.962 59.018 0.007 0.000 1.720 134 C CB 0.445 28.190 27.740 0.008 0.000 2.050 134 C HN 0.230 8.475 8.230 0.025 0.000 0.493 135 G N -2.742 106.066 108.800 0.013 0.000 2.698 135 G HA2 0.559 4.602 3.960 0.005 0.000 0.293 135 G HA3 0.559 4.526 3.960 0.011 0.000 0.293 135 G C -3.333 171.577 174.900 0.017 0.000 1.437 135 G CA 0.074 45.181 45.100 0.011 0.000 0.852 135 G HN -0.249 8.054 8.290 0.021 0.000 0.499 136 M N -1.410 118.196 119.600 0.011 0.000 2.393 136 M HA 0.520 5.012 4.480 0.021 0.000 0.299 136 M C -2.733 173.571 176.300 0.007 0.000 1.103 136 M CA -0.718 54.589 55.300 0.012 0.000 0.910 136 M CB 3.966 36.569 32.600 0.005 0.000 1.659 136 M HN 0.918 9.212 8.290 0.006 0.000 0.445 137 I N 2.007 122.583 120.570 0.011 0.000 2.530 137 I HA 0.617 4.914 4.170 0.002 -0.125 0.297 137 I C -2.022 174.095 176.117 -0.000 0.000 1.011 137 I CA -1.732 59.572 61.300 0.007 0.000 1.107 137 I CB 3.953 41.962 38.000 0.015 0.000 1.285 137 I HN 0.587 8.697 8.210 0.017 0.111 0.436 138 A N 5.234 128.048 122.820 -0.009 0.000 2.363 138 A HA 0.871 5.343 4.320 -0.015 -0.161 0.296 138 A C -1.090 176.488 177.584 -0.011 0.000 1.237 138 A CA -1.964 50.062 52.037 -0.019 0.000 0.773 138 A CB 1.731 20.704 19.000 -0.046 0.000 1.153 138 A HN 1.017 9.162 8.150 -0.008 0.000 0.473 139 I N 3.262 123.831 120.570 -0.000 0.000 2.662 139 I HA -0.042 4.204 4.170 0.006 -0.072 0.291 139 I C -1.131 174.991 176.117 0.009 0.000 1.046 139 I CA -0.185 61.119 61.300 0.007 0.000 1.361 139 I CB 1.732 39.740 38.000 0.014 0.000 1.429 139 I HN 0.539 8.750 8.210 0.002 0.000 0.558 140 A N 5.835 128.662 122.820 0.012 0.000 2.483 140 A HA 0.310 4.645 4.320 0.025 0.000 0.308 140 A C -1.724 175.872 177.584 0.020 0.000 1.291 140 A CA -1.338 50.710 52.037 0.019 0.000 0.774 140 A CB 0.687 19.697 19.000 0.017 0.000 1.134 140 A HN 0.253 8.409 8.150 0.010 0.000 0.471 141 D N 0.000 120.416 120.400 0.026 0.000 6.856 141 D HA 0.000 4.650 4.640 0.017 0.000 0.175 141 D CA 0.000 54.016 54.000 0.027 0.000 0.868 141 D CB 0.000 40.824 40.800 0.040 0.000 0.688 141 D HN 0.000 8.298 8.370 0.031 0.091 0.683