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 2w24_1_B DATA FIRST_RESID 4 DATA SEQUENCE ALDDIDRILV RELAADGRAT LSELATRAGL SVSAVQSRVR RLESRGVVQG DATA SEQUENCE YSARINPEAV GHLLSAFVAI TPLDPSQPDD APARLEHIEE VESCYSVAGE DATA SEQUENCE ESYVLLVRVA SARALEDLLQ RIRTTANVRT RSTIILNTFY SDRQHIP 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 4 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 4 A C 0.000 177.582 177.584 -0.004 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 4 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 5 L N 2.256 123.476 121.223 -0.006 0.000 2.462 5 L HA 0.460 4.797 4.340 -0.005 0.000 0.255 5 L C -0.186 176.680 176.870 -0.006 0.000 1.076 5 L CA -0.037 54.799 54.840 -0.007 0.000 0.920 5 L CB 1.004 43.056 42.059 -0.011 0.000 1.214 5 L HN 0.861 9.091 8.230 -0.000 0.000 0.472 6 D N 1.176 121.575 120.400 -0.003 0.000 2.730 6 D HA -0.173 4.464 4.640 -0.005 0.000 0.225 6 D C 0.719 177.018 176.300 -0.003 0.000 1.107 6 D CA 1.026 55.025 54.000 -0.002 0.000 0.837 6 D CB 0.905 41.705 40.800 0.001 0.000 1.171 6 D HN 0.696 9.066 8.370 -0.000 0.000 0.498 7 D N 3.057 123.456 120.400 -0.003 0.000 2.352 7 D HA -0.015 4.622 4.640 -0.005 0.000 0.236 7 D C 1.206 177.505 176.300 -0.001 0.000 1.148 7 D CA -0.286 53.712 54.000 -0.004 0.000 0.844 7 D CB 0.059 40.856 40.800 -0.006 0.000 0.933 7 D HN 0.319 8.689 8.370 -0.000 0.000 0.507 8 I N 1.541 122.112 120.570 0.001 0.000 2.202 8 I HA -0.183 3.984 4.170 -0.005 0.000 0.242 8 I C 1.368 177.488 176.117 0.005 0.000 1.091 8 I CA 0.999 62.301 61.300 0.004 0.000 1.368 8 I CB -0.794 37.209 38.000 0.005 0.000 1.058 8 I HN 0.122 8.332 8.210 -0.000 0.000 0.410 9 D N 0.636 121.039 120.400 0.004 0.000 2.149 9 D HA -0.194 4.443 4.640 -0.005 0.000 0.198 9 D C 2.242 178.542 176.300 0.000 0.000 0.990 9 D CA 0.962 54.964 54.000 0.005 0.000 0.839 9 D CB -0.323 40.479 40.800 0.003 0.000 0.948 9 D HN 0.241 8.611 8.370 -0.000 0.000 0.460 10 R N 0.442 120.939 120.500 -0.006 0.000 2.122 10 R HA -0.143 4.194 4.340 -0.005 0.000 0.236 10 R C 2.487 178.784 176.300 -0.005 0.000 1.129 10 R CA 1.382 57.474 56.100 -0.012 0.000 0.925 10 R CB -0.339 29.951 30.300 -0.017 0.000 0.850 10 R HN 0.214 8.484 8.270 -0.000 0.000 0.431 11 I N 0.726 121.296 120.570 0.001 0.000 2.264 11 I HA -0.295 3.872 4.170 -0.005 0.000 0.248 11 I C 2.302 178.427 176.117 0.013 0.000 1.111 11 I CA 1.459 62.764 61.300 0.007 0.000 1.382 11 I CB -0.981 37.024 38.000 0.008 0.000 1.060 11 I HN 0.249 8.459 8.210 -0.000 0.000 0.418 12 L N 1.035 122.267 121.223 0.014 0.000 1.994 12 L HA -0.175 4.162 4.340 -0.005 0.000 0.208 12 L C 2.903 179.791 176.870 0.030 0.000 1.071 12 L CA 1.689 56.544 54.840 0.024 0.000 0.745 12 L CB -0.721 41.353 42.059 0.025 0.000 0.892 12 L HN 0.249 8.479 8.230 -0.000 0.000 0.431 13 V N -2.829 117.097 119.914 0.020 0.000 2.515 13 V HA -0.183 3.934 4.120 -0.005 0.000 0.250 13 V C 2.591 178.695 176.094 0.017 0.000 1.058 13 V CA 1.172 63.481 62.300 0.016 0.000 1.064 13 V CB -0.711 31.112 31.823 -0.001 0.000 0.675 13 V HN 0.359 8.549 8.190 -0.000 0.000 0.461 14 R N 0.073 120.579 120.500 0.012 0.000 2.083 14 R HA -0.119 4.218 4.340 -0.005 0.000 0.237 14 R C 2.457 178.774 176.300 0.028 0.000 1.137 14 R CA 1.898 58.008 56.100 0.016 0.000 0.951 14 R CB -0.459 29.848 30.300 0.012 0.000 0.851 14 R HN 0.585 8.855 8.270 -0.000 0.000 0.434 15 E N 0.682 120.900 120.200 0.030 0.000 2.110 15 E HA -0.130 4.217 4.350 -0.005 0.000 0.193 15 E C 2.072 178.702 176.600 0.050 0.000 0.988 15 E CA 0.848 57.269 56.400 0.036 0.000 0.804 15 E CB -0.126 29.593 29.700 0.031 0.000 0.745 15 E HN 0.342 8.702 8.360 -0.000 0.000 0.458 16 L N -0.156 121.105 121.223 0.064 0.000 2.418 16 L HA 0.031 4.368 4.340 -0.005 0.000 0.218 16 L C 2.199 179.123 176.870 0.090 0.000 1.125 16 L CA 0.520 55.421 54.840 0.102 0.000 0.835 16 L CB -0.171 41.974 42.059 0.143 0.000 0.953 16 L HN 0.031 8.261 8.230 -0.000 0.000 0.454 17 A N -0.143 122.711 122.820 0.057 0.000 1.911 17 A HA 0.072 4.389 4.320 -0.005 0.000 0.212 17 A C 2.455 180.071 177.584 0.052 0.000 1.189 17 A CA 1.090 53.156 52.037 0.047 0.000 0.639 17 A CB -0.381 18.640 19.000 0.035 0.000 0.839 17 A HN 0.301 8.451 8.150 -0.000 0.000 0.449 18 A N -1.397 121.451 122.820 0.048 0.000 1.969 18 A HA 0.037 4.354 4.320 -0.005 0.000 0.218 18 A C 0.738 178.349 177.584 0.046 0.000 1.169 18 A CA 1.507 53.570 52.037 0.043 0.000 0.635 18 A CB -0.010 19.011 19.000 0.035 0.000 0.810 18 A HN 0.346 8.496 8.150 -0.000 0.000 0.445 19 D N -1.971 118.461 120.400 0.055 0.000 2.336 19 D HA 0.373 5.010 4.640 -0.005 0.000 0.248 19 D C 0.835 177.182 176.300 0.078 0.000 1.326 19 D CA 0.355 54.388 54.000 0.055 0.000 0.973 19 D CB 0.954 41.777 40.800 0.038 0.000 1.255 19 D HN 0.040 8.410 8.370 -0.000 0.000 0.558 20 G N 1.932 110.793 108.800 0.103 0.000 2.598 20 G HA2 -0.164 3.793 3.960 -0.005 0.000 0.215 20 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.215 20 G C 1.336 176.276 174.900 0.065 0.000 1.131 20 G CA 0.297 45.498 45.100 0.169 0.000 0.785 20 G HN 0.351 8.641 8.290 -0.000 0.000 0.539 21 R N -0.199 120.316 120.500 0.025 0.000 2.282 21 R HA 0.370 4.707 4.340 -0.005 0.000 0.195 21 R C 1.329 177.617 176.300 -0.021 0.000 0.909 21 R CA 0.239 56.326 56.100 -0.021 0.000 1.039 21 R CB 0.212 30.506 30.300 -0.011 0.000 1.015 21 R HN 0.239 8.509 8.270 -0.000 0.000 0.513 22 A N 2.293 125.114 122.820 0.002 0.000 2.591 22 A HA -0.114 4.203 4.320 -0.005 0.000 0.265 22 A C 0.371 177.945 177.584 -0.017 0.000 0.946 22 A CA 0.763 52.801 52.037 0.001 0.000 0.928 22 A CB -0.298 18.702 19.000 -0.000 0.000 0.816 22 A HN 0.349 8.499 8.150 -0.000 0.000 0.466 23 T N 2.198 116.742 114.554 -0.017 0.000 2.897 23 T HA 0.397 4.744 4.350 -0.005 0.000 0.294 23 T C 1.220 175.909 174.700 -0.019 0.000 1.004 23 T CA -0.666 61.419 62.100 -0.025 0.000 1.106 23 T CB 0.732 69.588 68.868 -0.020 0.000 0.949 23 T HN 0.357 8.597 8.240 -0.000 0.000 0.520 24 L N 2.245 123.453 121.223 -0.026 0.000 2.137 24 L HA -0.135 4.202 4.340 -0.005 0.000 0.213 24 L C 2.829 179.694 176.870 -0.008 0.000 1.085 24 L CA 1.937 56.767 54.840 -0.016 0.000 0.760 24 L CB -1.503 40.544 42.059 -0.020 0.000 0.893 24 L HN 0.991 9.221 8.230 -0.000 0.000 0.434 25 S N 0.205 115.899 115.700 -0.010 0.000 2.436 25 S HA -0.279 4.188 4.470 -0.005 0.000 0.215 25 S C 2.179 176.777 174.600 -0.003 0.000 1.047 25 S CA 1.977 60.174 58.200 -0.006 0.000 1.086 25 S CB -0.661 62.535 63.200 -0.007 0.000 1.072 25 S HN 0.438 8.748 8.310 -0.000 0.000 0.411 26 E N 1.195 121.394 120.200 -0.003 0.000 2.339 26 E HA -0.107 4.240 4.350 -0.005 0.000 0.201 26 E C 2.021 178.623 176.600 0.003 0.000 1.015 26 E CA 1.533 57.933 56.400 0.000 0.000 0.841 26 E CB -1.075 28.625 29.700 0.000 0.000 0.754 26 E HN 0.645 9.005 8.360 -0.000 0.000 0.508 27 L N -0.654 120.572 121.223 0.004 0.000 1.961 27 L HA -0.050 4.287 4.340 -0.005 0.000 0.209 27 L C 3.197 180.071 176.870 0.008 0.000 1.075 27 L CA 1.206 56.051 54.840 0.008 0.000 0.749 27 L CB -0.798 41.268 42.059 0.011 0.000 0.890 27 L HN 0.471 8.701 8.230 -0.000 0.000 0.433 28 A N 0.274 123.097 122.820 0.006 0.000 1.985 28 A HA -0.329 3.988 4.320 -0.005 0.000 0.223 28 A C 2.296 179.882 177.584 0.005 0.000 1.189 28 A CA 2.885 54.925 52.037 0.005 0.000 0.658 28 A CB -1.244 17.758 19.000 0.003 0.000 0.820 28 A HN 0.663 8.813 8.150 -0.000 0.000 0.464 29 T N -2.103 112.454 114.554 0.004 0.000 2.564 29 T HA -0.094 4.253 4.350 -0.005 0.000 0.259 29 T C 2.202 176.905 174.700 0.005 0.000 1.087 29 T CA 2.639 64.741 62.100 0.004 0.000 1.184 29 T CB -1.022 67.848 68.868 0.003 0.000 0.864 29 T HN 0.720 8.960 8.240 -0.000 0.000 0.403 30 R N 1.605 122.108 120.500 0.006 0.000 2.154 30 R HA 0.221 4.558 4.340 -0.005 0.000 0.248 30 R C 2.699 179.003 176.300 0.008 0.000 1.155 30 R CA 2.107 58.211 56.100 0.007 0.000 0.979 30 R CB -1.783 28.522 30.300 0.009 0.000 0.869 30 R HN 0.849 9.119 8.270 -0.000 0.000 0.452 31 A N -1.259 121.566 122.820 0.008 0.000 2.123 31 A HA 0.427 4.744 4.320 -0.005 0.000 0.214 31 A C 2.247 179.835 177.584 0.007 0.000 1.152 31 A CA 1.156 53.198 52.037 0.009 0.000 0.728 31 A CB -0.450 18.556 19.000 0.010 0.000 0.814 31 A HN 1.790 9.940 8.150 -0.000 0.000 0.464 32 G N -1.319 107.485 108.800 0.006 0.000 2.198 32 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.260 32 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.260 32 G C -0.002 174.901 174.900 0.005 0.000 1.025 32 G CA 0.786 45.889 45.100 0.005 0.000 0.769 32 G HN 0.498 8.788 8.290 -0.000 0.000 0.507 33 L N -0.221 121.004 121.223 0.005 0.000 2.257 33 L HA 0.722 5.059 4.340 -0.005 0.000 0.257 33 L C 1.129 178.001 176.870 0.004 0.000 1.033 33 L CA -0.575 54.268 54.840 0.005 0.000 0.835 33 L CB 1.943 44.005 42.059 0.006 0.000 1.398 33 L HN 0.360 8.590 8.230 -0.000 0.000 0.429 34 S N -0.084 115.618 115.700 0.004 0.000 2.531 34 S HA 0.077 4.544 4.470 -0.005 0.000 0.279 34 S C 1.229 175.831 174.600 0.003 0.000 1.305 34 S CA -0.437 57.764 58.200 0.003 0.000 1.058 34 S CB 1.170 64.371 63.200 0.002 0.000 0.899 34 S HN 0.487 8.797 8.310 -0.000 0.000 0.493 35 V N 2.150 122.065 119.914 0.002 0.000 2.592 35 V HA -0.170 3.947 4.120 -0.005 0.000 0.262 35 V C 2.242 178.337 176.094 0.001 0.000 1.108 35 V CA 2.193 64.493 62.300 0.001 0.000 1.121 35 V CB -1.859 29.963 31.823 -0.001 0.000 0.689 35 V HN 0.853 9.043 8.190 -0.000 0.000 0.479 36 S N -0.296 115.405 115.700 0.002 0.000 2.427 36 S HA 0.241 4.708 4.470 -0.005 0.000 0.224 36 S C 2.189 176.791 174.600 0.004 0.000 1.047 36 S CA 0.923 59.124 58.200 0.002 0.000 0.953 36 S CB -0.135 63.066 63.200 0.002 0.000 0.824 36 S HN 0.813 9.123 8.310 -0.000 0.000 0.502 37 A N 1.232 124.055 122.820 0.005 0.000 1.851 37 A HA -0.063 4.254 4.320 -0.005 0.000 0.216 37 A C 2.238 179.827 177.584 0.008 0.000 1.195 37 A CA 1.877 53.918 52.037 0.006 0.000 0.622 37 A CB -1.286 17.718 19.000 0.006 0.000 0.831 37 A HN 0.356 8.506 8.150 -0.000 0.000 0.444 38 V N 0.280 120.199 119.914 0.008 0.000 2.250 38 V HA -0.347 3.770 4.120 -0.005 0.000 0.250 38 V C 2.785 178.887 176.094 0.013 0.000 1.060 38 V CA 2.434 64.741 62.300 0.011 0.000 1.030 38 V CB -0.749 31.080 31.823 0.010 0.000 0.643 38 V HN 0.699 8.889 8.190 -0.000 0.000 0.445 39 Q N -0.552 119.253 119.800 0.009 0.000 2.297 39 Q HA -0.174 4.163 4.340 -0.005 0.000 0.208 39 Q C 2.288 178.296 176.000 0.013 0.000 0.981 39 Q CA 1.988 57.796 55.803 0.008 0.000 0.876 39 Q CB 0.004 28.743 28.738 0.002 0.000 0.921 39 Q HN 0.771 9.041 8.270 -0.000 0.000 0.446 40 S N -0.041 115.667 115.700 0.013 0.000 2.387 40 S HA 0.030 4.496 4.470 -0.005 0.000 0.221 40 S C 1.729 176.340 174.600 0.018 0.000 1.041 40 S CA -0.035 58.173 58.200 0.014 0.000 0.959 40 S CB -0.087 63.119 63.200 0.010 0.000 0.843 40 S HN 0.295 8.605 8.310 -0.000 0.000 0.488 41 R N 1.488 121.998 120.500 0.018 0.000 2.179 41 R HA -0.131 4.206 4.340 -0.005 0.000 0.238 41 R C 2.278 178.596 176.300 0.030 0.000 1.119 41 R CA 1.513 57.625 56.100 0.021 0.000 0.915 41 R CB -1.641 28.670 30.300 0.019 0.000 0.870 41 R HN 0.332 8.602 8.270 -0.000 0.000 0.432 42 V N 1.250 121.187 119.914 0.039 0.000 2.363 42 V HA -0.337 3.780 4.120 -0.005 0.000 0.254 42 V C 2.969 179.103 176.094 0.067 0.000 1.074 42 V CA 2.828 65.166 62.300 0.062 0.000 1.069 42 V CB -0.965 30.898 31.823 0.067 0.000 0.659 42 V HN 0.580 8.770 8.190 -0.000 0.000 0.455 43 R N -0.155 120.374 120.500 0.047 0.000 2.153 43 R HA 0.014 4.351 4.340 -0.005 0.000 0.218 43 R C 2.277 178.599 176.300 0.037 0.000 1.072 43 R CA 1.355 57.482 56.100 0.045 0.000 0.990 43 R CB -0.823 29.495 30.300 0.031 0.000 0.889 43 R HN 0.645 8.915 8.270 -0.000 0.000 0.452 44 R N 0.028 120.545 120.500 0.029 0.000 2.127 44 R HA 0.174 4.511 4.340 -0.005 0.000 0.217 44 R C 2.098 178.410 176.300 0.020 0.000 1.074 44 R CA 0.716 56.828 56.100 0.021 0.000 0.991 44 R CB -0.253 30.057 30.300 0.016 0.000 0.895 44 R HN 0.432 8.702 8.270 -0.000 0.000 0.450 45 L N 1.021 122.259 121.223 0.025 0.000 2.079 45 L HA -0.183 4.154 4.340 -0.005 0.000 0.210 45 L C 2.041 178.920 176.870 0.015 0.000 1.081 45 L CA 1.742 56.594 54.840 0.020 0.000 0.752 45 L CB -0.295 41.779 42.059 0.026 0.000 0.896 45 L HN 0.329 8.559 8.230 -0.000 0.000 0.433 46 E N -1.200 119.018 120.200 0.031 0.000 2.112 46 E HA -0.140 4.207 4.350 -0.005 0.000 0.190 46 E C 2.241 178.851 176.600 0.017 0.000 0.979 46 E CA 0.995 57.410 56.400 0.025 0.000 0.814 46 E CB -0.061 29.680 29.700 0.067 0.000 0.762 46 E HN 0.259 8.619 8.360 -0.000 0.000 0.460 47 S N 0.684 116.397 115.700 0.021 0.000 2.344 47 S HA -0.131 4.336 4.470 -0.005 0.000 0.217 47 S C 1.456 176.061 174.600 0.009 0.000 1.033 47 S CA 1.301 59.510 58.200 0.015 0.000 1.017 47 S CB -0.356 62.854 63.200 0.016 0.000 0.941 47 S HN 0.317 8.627 8.310 -0.000 0.000 0.430 48 R N 0.826 121.330 120.500 0.007 0.000 2.489 48 R HA 0.438 4.775 4.340 -0.005 0.000 0.287 48 R C 0.763 177.062 176.300 -0.002 0.000 1.053 48 R CA 0.286 56.388 56.100 0.003 0.000 1.036 48 R CB -1.052 29.250 30.300 0.003 0.000 0.966 48 R HN 0.555 8.825 8.270 -0.000 0.000 0.432 49 G N 1.710 110.507 108.800 -0.005 0.000 3.197 49 G HA2 0.319 4.276 3.960 -0.005 0.000 0.257 49 G HA3 0.319 4.276 3.960 -0.005 0.000 0.257 49 G C 0.763 175.651 174.900 -0.019 0.000 0.835 49 G CA 0.187 45.280 45.100 -0.012 0.000 2.001 49 G HN 0.579 8.869 8.290 -0.000 0.000 0.625 50 V N 0.726 120.628 119.914 -0.021 0.000 2.500 50 V HA 0.003 4.120 4.120 -0.005 0.000 0.243 50 V C 1.378 177.443 176.094 -0.049 0.000 1.039 50 V CA 1.227 63.512 62.300 -0.026 0.000 1.053 50 V CB 0.158 31.971 31.823 -0.016 0.000 0.695 50 V HN 0.472 8.662 8.190 -0.000 0.000 0.463 51 V N 0.004 119.877 119.914 -0.068 0.000 2.398 51 V HA 0.431 4.548 4.120 -0.005 0.000 0.286 51 V C 0.399 176.397 176.094 -0.160 0.000 1.026 51 V CA -0.315 61.897 62.300 -0.146 0.000 0.868 51 V CB 1.510 33.213 31.823 -0.200 0.000 0.982 51 V HN 0.477 8.667 8.190 -0.000 0.000 0.443 52 Q N 4.367 124.060 119.800 -0.178 0.000 2.319 52 Q HA 0.522 4.859 4.340 -0.005 0.000 0.209 52 Q C 0.779 176.691 176.000 -0.147 0.000 0.884 52 Q CA 0.561 56.290 55.803 -0.123 0.000 0.938 52 Q CB 1.376 30.066 28.738 -0.080 0.000 1.098 52 Q HN 1.183 9.453 8.270 -0.000 0.000 0.517 53 G N 0.246 108.863 108.800 -0.305 0.000 2.325 53 G HA2 0.369 4.326 3.960 -0.005 0.000 0.297 53 G HA3 0.369 4.326 3.960 -0.005 0.000 0.297 53 G C -2.222 172.377 174.900 -0.500 0.000 1.448 53 G CA -0.878 44.081 45.100 -0.234 0.000 0.838 53 G HN 0.063 8.353 8.290 -0.000 0.000 0.579 54 Y N -0.176 120.131 120.300 0.013 0.000 2.406 54 Y HA 0.760 5.308 4.550 -0.005 0.000 0.340 54 Y C 0.593 176.502 175.900 0.014 0.000 0.975 54 Y CA 0.183 58.292 58.100 0.014 0.000 1.056 54 Y CB 2.463 40.929 38.460 0.012 0.000 1.210 54 Y HN 1.148 9.428 8.280 -0.000 0.000 0.448 55 S N 1.359 117.144 115.700 0.143 0.000 2.546 55 S HA 0.871 5.338 4.470 -0.005 0.000 0.274 55 S C -0.812 173.837 174.600 0.080 0.000 1.121 55 S CA -0.741 57.514 58.200 0.091 0.000 0.887 55 S CB 1.075 64.307 63.200 0.053 0.000 1.094 55 S HN 0.845 9.155 8.310 -0.000 0.000 0.474 56 A N 1.403 124.260 122.820 0.062 0.000 2.316 56 A HA 0.728 5.044 4.320 -0.005 0.000 0.284 56 A C 0.097 177.707 177.584 0.044 0.000 1.115 56 A CA -0.475 51.592 52.037 0.050 0.000 0.812 56 A CB 0.233 19.256 19.000 0.038 0.000 1.064 56 A HN 0.733 8.883 8.150 -0.000 0.000 0.489 57 R N 1.623 122.148 120.500 0.042 0.000 2.205 57 R HA 0.301 4.638 4.340 -0.005 0.000 0.342 57 R C -0.756 175.564 176.300 0.032 0.000 1.058 57 R CA -0.262 55.862 56.100 0.040 0.000 0.904 57 R CB 0.406 30.733 30.300 0.044 0.000 1.089 57 R HN 0.527 8.797 8.270 -0.000 0.000 0.471 58 I N 2.800 123.388 120.570 0.031 0.000 2.352 58 I HA 0.034 4.201 4.170 -0.005 0.000 0.290 58 I C 0.521 176.652 176.117 0.023 0.000 1.036 58 I CA -0.805 60.508 61.300 0.023 0.000 1.336 58 I CB 0.653 38.666 38.000 0.022 0.000 1.407 58 I HN 0.550 8.760 8.210 -0.000 0.000 0.497 59 N N 9.081 127.789 118.700 0.014 0.000 2.332 59 N HA -0.021 4.715 4.740 -0.005 0.000 0.274 59 N C -1.641 173.876 175.510 0.010 0.000 1.351 59 N CA -0.542 52.513 53.050 0.008 0.000 0.875 59 N CB 0.734 39.219 38.487 -0.002 0.000 1.140 59 N HN 0.338 8.718 8.380 -0.000 0.000 0.489 60 P HA -0.082 4.338 4.420 -0.000 0.000 0.225 60 P C 0.344 177.665 177.300 0.035 0.000 1.156 60 P CA 0.945 64.090 63.100 0.076 0.000 0.787 60 P CB 0.229 32.012 31.700 0.138 0.000 0.802 61 E N 0.575 120.783 120.200 0.012 0.000 2.051 61 E HA -0.150 4.197 4.350 -0.005 0.000 0.192 61 E C 2.011 178.590 176.600 -0.035 0.000 0.991 61 E CA 1.393 57.789 56.400 -0.007 0.000 0.799 61 E CB -0.755 28.936 29.700 -0.015 0.000 0.748 61 E HN 0.186 8.546 8.360 -0.000 0.000 0.449 62 A N 1.057 123.855 122.820 -0.036 0.000 2.178 62 A HA -0.051 4.266 4.320 -0.005 0.000 0.218 62 A C 2.074 179.616 177.584 -0.070 0.000 1.157 62 A CA 0.804 52.815 52.037 -0.043 0.000 0.689 62 A CB 0.069 19.051 19.000 -0.030 0.000 0.787 62 A HN 0.117 8.267 8.150 -0.000 0.000 0.465 63 V N -1.572 118.275 119.914 -0.112 0.000 3.319 63 V HA 0.399 4.516 4.120 -0.005 0.000 0.317 63 V C 1.477 177.395 176.094 -0.293 0.000 1.411 63 V CA 0.767 62.957 62.300 -0.183 0.000 1.112 63 V CB -0.182 31.525 31.823 -0.193 0.000 1.031 63 V HN 0.958 9.148 8.190 -0.000 0.000 0.448 64 G N 0.377 109.054 108.800 -0.204 0.000 2.176 64 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.232 64 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.232 64 G C 0.070 174.913 174.900 -0.096 0.000 0.986 64 G CA -0.147 44.854 45.100 -0.165 0.000 0.643 64 G HN 0.534 8.824 8.290 -0.000 0.000 0.522 65 H N 0.868 119.923 119.070 -0.026 0.000 2.788 65 H HA 0.482 5.036 4.556 -0.004 0.000 0.254 65 H C 1.636 176.942 175.328 -0.037 0.000 1.541 65 H CA -0.524 55.505 56.048 -0.032 0.000 1.295 65 H CB 0.063 29.803 29.762 -0.036 0.000 1.592 65 H HN 0.292 8.572 8.280 -0.000 0.000 0.545 66 L N 1.570 122.842 121.223 0.082 0.000 2.558 66 L HA 0.149 4.486 4.340 -0.005 0.000 0.225 66 L C 0.517 177.391 176.870 0.007 0.000 1.128 66 L CA 0.619 55.475 54.840 0.027 0.000 0.868 66 L CB 0.598 42.664 42.059 0.011 0.000 1.006 66 L HN 0.275 8.505 8.230 -0.000 0.000 0.454 67 L N -0.102 121.123 121.223 0.003 0.000 2.439 67 L HA 0.426 4.763 4.340 -0.005 0.000 0.270 67 L C -0.816 176.016 176.870 -0.064 0.000 0.972 67 L CA 0.072 54.895 54.840 -0.028 0.000 0.836 67 L CB 2.223 44.269 42.059 -0.022 0.000 1.255 67 L HN -0.053 8.177 8.230 -0.000 0.000 0.404 68 S N 2.274 117.920 115.700 -0.090 0.000 2.621 68 S HA 0.938 5.405 4.470 -0.005 0.000 0.302 68 S C -0.490 174.008 174.600 -0.170 0.000 1.093 68 S CA -0.455 57.655 58.200 -0.150 0.000 1.017 68 S CB 2.150 65.249 63.200 -0.169 0.000 1.077 68 S HN 0.736 9.046 8.310 -0.000 0.000 0.517 69 A N 1.343 124.024 122.820 -0.232 0.000 2.604 69 A HA 0.731 5.048 4.320 -0.005 0.000 0.295 69 A C -1.669 175.747 177.584 -0.280 0.000 1.067 69 A CA -0.726 51.197 52.037 -0.191 0.000 0.683 69 A CB 0.628 19.584 19.000 -0.072 0.000 1.281 69 A HN 0.619 8.769 8.150 -0.000 0.000 0.407 70 F N 0.845 120.804 119.950 0.015 0.000 2.396 70 F HA 0.536 5.061 4.527 -0.003 0.000 0.343 70 F C 0.303 176.119 175.800 0.026 0.000 1.104 70 F CA -0.216 57.802 58.000 0.031 0.000 1.161 70 F CB 1.878 40.896 39.000 0.031 0.000 1.146 70 F HN 0.249 8.549 8.300 -0.000 0.000 0.522 71 V N 3.320 123.355 119.914 0.202 0.000 2.443 71 V HA 0.635 4.752 4.120 -0.005 0.000 0.293 71 V C -0.254 175.923 176.094 0.138 0.000 1.021 71 V CA -0.902 61.472 62.300 0.124 0.000 0.848 71 V CB 1.399 33.259 31.823 0.061 0.000 0.998 71 V HN 0.875 9.065 8.190 -0.000 0.000 0.424 72 A N 6.853 129.744 122.820 0.118 0.000 2.301 72 A HA 0.938 5.255 4.320 -0.005 0.000 0.312 72 A C -0.427 177.217 177.584 0.100 0.000 1.182 72 A CA -0.443 51.661 52.037 0.112 0.000 0.826 72 A CB 0.572 19.619 19.000 0.078 0.000 1.134 72 A HN 1.007 9.157 8.150 -0.000 0.000 0.501 73 I N -1.192 119.459 120.570 0.135 0.000 2.828 73 I HA 0.859 5.026 4.170 -0.005 0.000 0.302 73 I C -0.746 175.467 176.117 0.159 0.000 1.101 73 I CA -0.568 60.812 61.300 0.132 0.000 1.031 73 I CB 2.711 40.785 38.000 0.124 0.000 1.231 73 I HN 0.361 8.571 8.210 -0.000 0.000 0.427 74 T N 3.748 118.373 114.554 0.119 0.000 2.991 74 T HA 0.444 4.791 4.350 -0.005 0.000 0.303 74 T C -2.755 172.002 174.700 0.096 0.000 1.015 74 T CA -0.987 61.173 62.100 0.100 0.000 1.007 74 T CB 1.899 70.796 68.868 0.048 0.000 1.034 74 T HN 0.439 8.679 8.240 -0.000 0.000 0.446 75 P HA 0.183 4.603 4.420 -0.000 0.000 0.267 75 P C 0.535 177.867 177.300 0.052 0.000 1.200 75 P CA -0.133 63.019 63.100 0.085 0.000 0.772 75 P CB 0.653 32.412 31.700 0.099 0.000 0.855 76 L N 0.681 121.928 121.223 0.041 0.000 2.162 76 L HA 0.047 4.384 4.340 -0.005 0.000 0.205 76 L C 0.962 177.847 176.870 0.024 0.000 1.086 76 L CA 1.293 56.150 54.840 0.029 0.000 0.778 76 L CB -0.188 41.886 42.059 0.024 0.000 0.928 76 L HN 0.349 8.579 8.230 -0.000 0.000 0.446 77 D N -0.041 120.374 120.400 0.026 0.000 2.460 77 D HA 0.180 4.817 4.640 -0.005 0.000 0.232 77 D C -1.776 174.539 176.300 0.025 0.000 1.079 77 D CA -2.083 51.931 54.000 0.022 0.000 0.864 77 D CB 1.481 42.293 40.800 0.020 0.000 1.048 77 D HN -0.070 8.300 8.370 -0.000 0.000 0.523 78 P HA -0.011 4.409 4.420 -0.000 0.000 0.245 78 P C 0.835 178.146 177.300 0.018 0.000 1.212 78 P CA 0.262 63.375 63.100 0.021 0.000 0.774 78 P CB 0.160 31.869 31.700 0.016 0.000 0.999 79 S N -2.529 113.181 115.700 0.016 0.000 2.562 79 S HA 0.046 4.513 4.470 -0.005 0.000 0.221 79 S C 1.007 175.616 174.600 0.017 0.000 0.975 79 S CA -0.114 58.095 58.200 0.014 0.000 0.918 79 S CB -0.439 62.768 63.200 0.012 0.000 0.772 79 S HN 0.006 8.316 8.310 -0.000 0.000 0.531 80 Q N 2.378 122.190 119.800 0.020 0.000 2.214 80 Q HA 0.502 4.839 4.340 -0.005 0.000 0.251 80 Q C -2.633 173.382 176.000 0.026 0.000 0.936 80 Q CA -2.447 53.368 55.803 0.021 0.000 0.894 80 Q CB 0.384 29.135 28.738 0.022 0.000 1.252 80 Q HN 0.219 8.489 8.270 -0.000 0.000 0.448 81 P HA -0.051 4.369 4.420 -0.000 0.000 0.264 81 P C -0.476 176.849 177.300 0.042 0.000 1.183 81 P CA 0.059 63.177 63.100 0.030 0.000 0.763 81 P CB 0.441 32.155 31.700 0.024 0.000 0.807 82 D N 2.381 122.816 120.400 0.058 0.000 2.494 82 D HA 0.062 4.699 4.640 -0.005 0.000 0.217 82 D C -0.184 176.170 176.300 0.090 0.000 1.153 82 D CA -0.341 53.714 54.000 0.092 0.000 0.954 82 D CB -0.234 40.642 40.800 0.126 0.000 1.034 82 D HN 0.214 8.584 8.370 -0.000 0.000 0.518 83 D N 1.792 122.218 120.400 0.042 0.000 2.593 83 D HA 0.150 4.787 4.640 -0.005 0.000 0.241 83 D C 1.437 177.698 176.300 -0.066 0.000 1.257 83 D CA -0.384 53.618 54.000 0.004 0.000 0.828 83 D CB 0.165 40.967 40.800 0.004 0.000 1.049 83 D HN 0.221 8.591 8.370 -0.000 0.000 0.490 84 A N 1.559 124.302 122.820 -0.129 0.000 1.940 84 A HA -0.090 4.227 4.320 -0.005 0.000 0.219 84 A C -0.190 177.216 177.584 -0.297 0.000 1.176 84 A CA 1.217 53.117 52.037 -0.229 0.000 0.631 84 A CB -1.302 17.520 19.000 -0.297 0.000 0.814 84 A HN 0.261 8.411 8.150 -0.000 0.000 0.446 85 P HA -0.134 4.286 4.420 -0.000 0.000 0.215 85 P C 1.719 178.933 177.300 -0.142 0.000 1.153 85 P CA 1.991 64.933 63.100 -0.264 0.000 0.853 85 P CB -0.128 31.449 31.700 -0.204 0.000 0.788 86 A N -0.444 122.321 122.820 -0.092 0.000 1.930 86 A HA -0.150 4.167 4.320 -0.005 0.000 0.217 86 A C 2.254 179.830 177.584 -0.015 0.000 1.175 86 A CA 1.352 53.364 52.037 -0.040 0.000 0.627 86 A CB -1.039 17.950 19.000 -0.019 0.000 0.815 86 A HN 0.023 8.173 8.150 -0.000 0.000 0.443 87 R N -0.894 119.589 120.500 -0.028 0.000 2.235 87 R HA 0.155 4.492 4.340 -0.005 0.000 0.213 87 R C 1.137 177.418 176.300 -0.032 0.000 1.059 87 R CA 0.700 56.811 56.100 0.017 0.000 0.997 87 R CB -0.178 30.124 30.300 0.004 0.000 0.884 87 R HN 0.497 8.767 8.270 -0.000 0.000 0.462 88 L N -0.583 120.560 121.223 -0.133 0.000 2.640 88 L HA 0.143 4.480 4.340 -0.005 0.000 0.230 88 L C 1.789 178.506 176.870 -0.255 0.000 1.123 88 L CA 0.050 54.743 54.840 -0.245 0.000 0.900 88 L CB 0.157 42.094 42.059 -0.204 0.000 1.146 88 L HN 0.168 8.398 8.230 -0.000 0.000 0.484 89 E N 0.798 120.917 120.200 -0.136 0.000 2.204 89 E HA -0.241 4.106 4.350 -0.005 0.000 0.194 89 E C 1.811 178.381 176.600 -0.050 0.000 0.989 89 E CA 1.248 57.598 56.400 -0.084 0.000 0.824 89 E CB 0.161 29.841 29.700 -0.032 0.000 0.756 89 E HN 0.757 9.117 8.360 -0.000 0.000 0.477 90 H N -1.303 117.742 119.070 -0.042 0.000 2.551 90 H HA 0.194 4.747 4.556 -0.004 0.000 0.266 90 H C 0.412 175.722 175.328 -0.031 0.000 0.977 90 H CA -0.015 56.014 56.048 -0.032 0.000 1.163 90 H CB -0.237 29.509 29.762 -0.026 0.000 1.381 90 H HN 0.026 8.306 8.280 -0.000 0.000 0.581 91 I N 2.753 123.089 120.570 -0.391 0.000 2.337 91 I HA 0.010 4.177 4.170 -0.005 0.000 0.291 91 I C 0.586 176.625 176.117 -0.130 0.000 1.046 91 I CA -0.017 61.126 61.300 -0.261 0.000 1.324 91 I CB 1.313 39.124 38.000 -0.315 0.000 1.409 91 I HN 0.430 8.640 8.210 -0.000 0.000 0.494 92 E N 5.091 125.253 120.200 -0.064 0.000 2.285 92 E HA -0.155 4.192 4.350 -0.005 0.000 0.194 92 E C 1.145 177.706 176.600 -0.064 0.000 0.997 92 E CA 0.536 56.911 56.400 -0.043 0.000 0.845 92 E CB 0.050 29.748 29.700 -0.003 0.000 0.782 92 E HN 0.646 9.006 8.360 -0.000 0.000 0.491 93 E N 1.760 121.910 120.200 -0.084 0.000 2.482 93 E HA -0.057 4.290 4.350 -0.005 0.000 0.196 93 E C 1.080 177.597 176.600 -0.138 0.000 1.047 93 E CA 0.215 56.537 56.400 -0.130 0.000 0.869 93 E CB -0.333 29.280 29.700 -0.145 0.000 0.836 93 E HN 0.169 8.529 8.360 -0.000 0.000 0.520 94 V N 1.907 121.749 119.914 -0.120 0.000 2.415 94 V HA 0.033 4.150 4.120 -0.005 0.000 0.267 94 V C 1.135 177.165 176.094 -0.107 0.000 1.042 94 V CA 0.101 62.332 62.300 -0.115 0.000 1.000 94 V CB 0.881 32.634 31.823 -0.117 0.000 1.015 94 V HN 0.228 8.418 8.190 -0.000 0.000 0.478 95 E N 4.761 124.899 120.200 -0.102 0.000 2.250 95 E HA 0.126 4.473 4.350 -0.005 0.000 0.192 95 E C 0.459 177.001 176.600 -0.097 0.000 0.986 95 E CA 0.469 56.818 56.400 -0.085 0.000 0.849 95 E CB 0.412 30.066 29.700 -0.076 0.000 0.797 95 E HN 0.739 9.099 8.360 -0.000 0.000 0.482 96 S N -0.863 114.766 115.700 -0.119 0.000 2.541 96 S HA 0.434 4.901 4.470 -0.005 0.000 0.271 96 S C -1.743 172.685 174.600 -0.287 0.000 1.133 96 S CA -0.832 57.219 58.200 -0.249 0.000 0.876 96 S CB 1.947 65.014 63.200 -0.220 0.000 1.105 96 S HN 0.290 8.600 8.310 -0.000 0.000 0.470 97 C N 3.662 122.687 119.300 -0.458 0.000 2.446 97 C HA 0.798 5.255 4.460 -0.005 0.000 0.329 97 C C -1.934 172.835 174.990 -0.368 0.000 1.166 97 C CA -0.465 58.379 59.018 -0.290 0.000 1.341 97 C CB -0.771 26.849 27.740 -0.199 0.000 1.970 97 C HN 0.874 9.104 8.230 -0.000 0.000 0.452 98 Y N 3.548 123.929 120.300 0.135 0.000 2.462 98 Y HA 0.587 5.134 4.550 -0.005 0.000 0.346 98 Y C 0.681 176.726 175.900 0.242 0.000 0.976 98 Y CA -0.523 57.664 58.100 0.145 0.000 1.044 98 Y CB 1.924 40.441 38.460 0.096 0.000 1.230 98 Y HN 0.722 9.002 8.280 -0.000 0.000 0.455 99 S N 1.138 117.049 115.700 0.352 0.000 2.616 99 S HA 0.813 5.280 4.470 -0.005 0.000 0.277 99 S C -0.724 173.903 174.600 0.046 0.000 1.234 99 S CA -0.631 57.638 58.200 0.116 0.000 1.028 99 S CB 1.811 65.006 63.200 -0.009 0.000 0.988 99 S HN 0.475 8.785 8.310 -0.000 0.000 0.522 100 V N 0.326 120.196 119.914 -0.074 0.000 3.078 100 V HA 0.783 4.900 4.120 -0.005 0.000 0.311 100 V C -0.770 175.276 176.094 -0.079 0.000 1.138 100 V CA -0.793 61.478 62.300 -0.048 0.000 1.007 100 V CB 2.348 34.157 31.823 -0.023 0.000 1.045 100 V HN 1.230 9.420 8.190 -0.000 0.000 0.432 101 A N 2.103 124.885 122.820 -0.063 0.000 2.322 101 A HA 0.910 5.227 4.320 -0.005 0.000 0.327 101 A C 0.216 177.765 177.584 -0.058 0.000 1.394 101 A CA 0.490 52.491 52.037 -0.061 0.000 0.921 101 A CB 0.379 19.349 19.000 -0.049 0.000 1.153 101 A HN 1.472 9.622 8.150 -0.000 0.000 0.523 102 G N 0.439 109.204 108.800 -0.058 0.000 2.635 102 G HA2 0.344 4.301 3.960 -0.005 0.000 0.194 102 G HA3 0.344 4.301 3.960 -0.005 0.000 0.194 102 G C 0.132 175.005 174.900 -0.044 0.000 1.198 102 G CA -0.204 44.865 45.100 -0.051 0.000 0.972 102 G HN 0.362 8.652 8.290 -0.000 0.000 0.520 103 E N 0.017 120.195 120.200 -0.037 0.000 2.250 103 E HA 0.135 4.482 4.350 -0.005 0.000 0.192 103 E C 0.129 176.715 176.600 -0.024 0.000 0.986 103 E CA 0.668 57.052 56.400 -0.027 0.000 0.849 103 E CB 0.489 30.178 29.700 -0.019 0.000 0.797 103 E HN 0.243 8.604 8.360 -0.000 0.000 0.482 104 E N -0.814 119.370 120.200 -0.027 0.000 2.299 104 E HA 0.266 4.612 4.350 -0.005 0.000 0.260 104 E C 0.213 176.773 176.600 -0.067 0.000 0.944 104 E CA -0.336 56.054 56.400 -0.017 0.000 0.815 104 E CB 1.744 31.454 29.700 0.017 0.000 1.252 104 E HN -0.257 8.103 8.360 -0.000 0.000 0.418 105 S N -0.318 115.321 115.700 -0.102 0.000 2.441 105 S HA 0.177 4.644 4.470 -0.005 0.000 0.224 105 S C -0.501 173.774 174.600 -0.543 0.000 1.043 105 S CA 0.499 58.484 58.200 -0.357 0.000 0.948 105 S CB 0.107 63.058 63.200 -0.415 0.000 0.810 105 S HN 0.383 8.693 8.310 -0.000 0.000 0.504 106 Y N -0.513 119.811 120.300 0.041 0.000 2.581 106 Y HA 0.649 5.196 4.550 -0.005 0.000 0.345 106 Y C -0.536 175.415 175.900 0.085 0.000 1.036 106 Y CA -1.115 57.025 58.100 0.066 0.000 1.042 106 Y CB 1.292 39.784 38.460 0.053 0.000 1.289 106 Y HN -0.282 7.998 8.280 -0.000 0.000 0.471 107 V N 3.418 123.530 119.914 0.330 0.000 2.656 107 V HA 0.501 4.618 4.120 -0.005 0.000 0.307 107 V C -0.673 175.626 176.094 0.341 0.000 1.051 107 V CA -0.861 61.613 62.300 0.290 0.000 0.893 107 V CB 1.824 33.784 31.823 0.229 0.000 0.999 107 V HN 0.530 8.720 8.190 -0.000 0.000 0.426 108 L N 4.722 126.100 121.223 0.259 0.000 2.334 108 L HA 0.661 4.998 4.340 -0.005 0.000 0.273 108 L C -0.829 176.162 176.870 0.201 0.000 1.013 108 L CA -0.828 54.110 54.840 0.163 0.000 0.816 108 L CB 1.958 44.051 42.059 0.058 0.000 1.278 108 L HN 0.472 8.702 8.230 -0.000 0.000 0.431 109 L N 2.593 123.886 121.223 0.117 0.000 2.329 109 L HA 0.764 5.101 4.340 -0.005 0.000 0.279 109 L C -1.003 175.808 176.870 -0.097 0.000 1.014 109 L CA -0.239 54.587 54.840 -0.024 0.000 0.814 109 L CB 1.894 43.944 42.059 -0.015 0.000 1.257 109 L HN 0.327 8.557 8.230 -0.000 0.000 0.424 110 V N 5.309 125.130 119.914 -0.155 0.000 2.841 110 V HA 0.710 4.827 4.120 -0.005 0.000 0.310 110 V C -0.782 175.192 176.094 -0.201 0.000 1.090 110 V CA -0.640 61.569 62.300 -0.151 0.000 0.930 110 V CB 2.316 34.074 31.823 -0.108 0.000 1.014 110 V HN 0.874 9.064 8.190 -0.000 0.000 0.425 111 R N 3.238 123.581 120.500 -0.262 0.000 2.795 111 R HA 0.939 5.276 4.340 -0.005 0.000 0.275 111 R C -1.729 174.326 176.300 -0.409 0.000 0.981 111 R CA -0.788 55.102 56.100 -0.351 0.000 0.917 111 R CB 2.543 32.561 30.300 -0.470 0.000 1.202 111 R HN 0.419 8.689 8.270 -0.000 0.000 0.469 112 V N -0.173 119.596 119.914 -0.242 0.000 3.264 112 V HA 0.303 4.420 4.120 -0.005 0.000 0.294 112 V C 0.059 176.187 176.094 0.056 0.000 1.429 112 V CA -0.203 62.050 62.300 -0.077 0.000 1.053 112 V CB 2.189 33.966 31.823 -0.077 0.000 1.128 112 V HN 0.964 9.154 8.190 -0.000 0.000 0.452 113 A N 1.667 124.534 122.820 0.078 0.000 1.970 113 A HA 0.472 4.789 4.320 -0.005 0.000 0.216 113 A C 0.798 178.404 177.584 0.036 0.000 1.170 113 A CA 1.439 53.524 52.037 0.080 0.000 0.645 113 A CB -0.143 18.892 19.000 0.058 0.000 0.816 113 A HN 1.701 9.851 8.150 -0.000 0.000 0.447 114 S N -4.630 111.081 115.700 0.018 0.000 2.655 114 S HA 0.573 5.040 4.470 -0.005 0.000 0.266 114 S C 0.780 175.380 174.600 -0.001 0.000 1.149 114 S CA 0.114 58.318 58.200 0.007 0.000 0.818 114 S CB 0.674 63.878 63.200 0.007 0.000 1.130 114 S HN 1.174 9.484 8.310 -0.000 0.000 0.476 115 A N 1.044 123.863 122.820 -0.002 0.000 1.917 115 A HA -0.096 4.221 4.320 -0.005 0.000 0.219 115 A C 2.198 179.781 177.584 -0.002 0.000 1.182 115 A CA 1.644 53.679 52.037 -0.003 0.000 0.633 115 A CB -0.852 18.147 19.000 -0.001 0.000 0.819 115 A HN 0.695 8.845 8.150 -0.000 0.000 0.448 116 R N -0.923 119.577 120.500 -0.000 0.000 2.073 116 R HA -0.019 4.318 4.340 -0.005 0.000 0.229 116 R C 2.486 178.786 176.300 -0.000 0.000 1.120 116 R CA 1.229 57.329 56.100 0.000 0.000 0.967 116 R CB -0.586 29.715 30.300 0.002 0.000 0.862 116 R HN 0.516 8.786 8.270 -0.000 0.000 0.436 117 A N 1.145 123.965 122.820 0.000 0.000 1.933 117 A HA -0.175 4.142 4.320 -0.005 0.000 0.218 117 A C 2.088 179.667 177.584 -0.009 0.000 1.175 117 A CA 1.028 53.065 52.037 -0.001 0.000 0.628 117 A CB -0.488 18.515 19.000 0.005 0.000 0.814 117 A HN 0.253 8.403 8.150 -0.000 0.000 0.444 118 L N 0.123 121.339 121.223 -0.013 0.000 2.042 118 L HA -0.189 4.148 4.340 -0.005 0.000 0.210 118 L C 2.289 179.152 176.870 -0.012 0.000 1.076 118 L CA 2.693 57.522 54.840 -0.019 0.000 0.749 118 L CB -0.614 41.433 42.059 -0.019 0.000 0.893 118 L HN 0.621 8.851 8.230 -0.000 0.000 0.432 119 E N -0.722 119.475 120.200 -0.006 0.000 2.085 119 E HA -0.285 4.062 4.350 -0.005 0.000 0.194 119 E C 1.774 178.371 176.600 -0.004 0.000 0.994 119 E CA 1.758 58.156 56.400 -0.003 0.000 0.801 119 E CB -0.118 29.582 29.700 -0.000 0.000 0.743 119 E HN 0.608 8.968 8.360 -0.000 0.000 0.453 120 D N -0.127 120.271 120.400 -0.004 0.000 2.106 120 D HA -0.199 4.438 4.640 -0.005 0.000 0.191 120 D C 1.882 178.176 176.300 -0.009 0.000 0.997 120 D CA 1.279 55.277 54.000 -0.004 0.000 0.834 120 D CB -0.145 40.654 40.800 -0.002 0.000 0.956 120 D HN 0.143 8.513 8.370 -0.000 0.000 0.448 121 L N 0.303 121.517 121.223 -0.016 0.000 2.079 121 L HA -0.121 4.216 4.340 -0.005 0.000 0.210 121 L C 1.838 178.694 176.870 -0.024 0.000 1.081 121 L CA 1.479 56.303 54.840 -0.026 0.000 0.752 121 L CB -0.324 41.712 42.059 -0.038 0.000 0.896 121 L HN 0.151 8.381 8.230 -0.000 0.000 0.433 122 L N -1.140 120.074 121.223 -0.016 0.000 2.141 122 L HA -0.182 4.155 4.340 -0.005 0.000 0.209 122 L C 2.577 179.443 176.870 -0.006 0.000 1.094 122 L CA 1.123 55.958 54.840 -0.010 0.000 0.763 122 L CB -0.568 41.489 42.059 -0.002 0.000 0.908 122 L HN 0.362 8.592 8.230 -0.000 0.000 0.437 123 Q N 0.497 120.295 119.800 -0.004 0.000 2.119 123 Q HA -0.183 4.154 4.340 -0.005 0.000 0.201 123 Q C 2.248 178.248 176.000 -0.001 0.000 0.972 123 Q CA 1.536 57.339 55.803 0.000 0.000 0.847 123 Q CB -0.075 28.664 28.738 0.002 0.000 0.903 123 Q HN 0.237 8.507 8.270 -0.000 0.000 0.433 124 R N -0.581 119.916 120.500 -0.005 0.000 2.062 124 R HA -0.008 4.329 4.340 -0.005 0.000 0.229 124 R C 2.237 178.526 176.300 -0.017 0.000 1.128 124 R CA 1.300 57.397 56.100 -0.005 0.000 0.960 124 R CB -0.277 30.017 30.300 -0.009 0.000 0.855 124 R HN 0.341 8.611 8.270 -0.000 0.000 0.432 125 I N 0.643 121.195 120.570 -0.030 0.000 2.151 125 I HA -0.351 3.816 4.170 -0.005 0.000 0.243 125 I C 2.520 178.626 176.117 -0.018 0.000 1.080 125 I CA 1.531 62.808 61.300 -0.038 0.000 1.339 125 I CB -0.288 37.688 38.000 -0.039 0.000 1.039 125 I HN 0.208 8.418 8.210 -0.000 0.000 0.409 126 R N 0.225 120.722 120.500 -0.006 0.000 2.094 126 R HA -0.204 4.133 4.340 -0.005 0.000 0.239 126 R C 2.450 178.754 176.300 0.006 0.000 1.137 126 R CA 2.374 58.476 56.100 0.004 0.000 0.943 126 R CB -1.017 29.287 30.300 0.007 0.000 0.850 126 R HN 0.556 8.826 8.270 -0.000 0.000 0.433 127 T N -2.195 112.363 114.554 0.007 0.000 2.851 127 T HA -0.122 4.225 4.350 -0.005 0.000 0.262 127 T C 2.120 176.829 174.700 0.016 0.000 1.043 127 T CA 1.619 63.726 62.100 0.012 0.000 1.140 127 T CB -0.435 68.441 68.868 0.013 0.000 0.872 127 T HN 0.313 8.553 8.240 -0.000 0.000 0.446 128 T N 1.863 116.428 114.554 0.018 0.000 2.643 128 T HA 0.249 4.596 4.350 -0.005 0.000 0.264 128 T C 1.144 175.854 174.700 0.018 0.000 1.045 128 T CA 0.967 63.087 62.100 0.033 0.000 1.155 128 T CB -0.977 67.933 68.868 0.071 0.000 0.863 128 T HN 0.693 8.933 8.240 -0.000 0.000 0.420 129 A N 1.424 124.240 122.820 -0.007 0.000 2.250 129 A HA 0.450 4.767 4.320 -0.005 0.000 0.283 129 A C 0.488 178.074 177.584 0.003 0.000 1.206 129 A CA -0.375 51.653 52.037 -0.016 0.000 0.840 129 A CB 0.025 18.997 19.000 -0.046 0.000 1.220 129 A HN 0.715 8.865 8.150 -0.000 0.000 0.505 130 N N -0.122 118.586 118.700 0.012 0.000 2.976 130 N HA 0.374 5.111 4.740 -0.005 0.000 0.255 130 N C -1.069 174.457 175.510 0.027 0.000 1.312 130 N CA -0.228 52.833 53.050 0.019 0.000 0.897 130 N CB 0.602 39.100 38.487 0.018 0.000 1.184 130 N HN 0.595 8.975 8.380 -0.000 0.000 0.497 131 V N 0.135 120.064 119.914 0.025 0.000 2.769 131 V HA 0.671 4.788 4.120 -0.005 0.000 0.312 131 V C 0.003 176.116 176.094 0.033 0.000 1.061 131 V CA -1.233 61.089 62.300 0.038 0.000 0.931 131 V CB 1.577 33.427 31.823 0.045 0.000 1.010 131 V HN 0.480 8.670 8.190 -0.000 0.000 0.433 132 R N 1.565 122.088 120.500 0.038 0.000 2.531 132 R HA 0.729 5.066 4.340 -0.005 0.000 0.273 132 R C -0.044 176.279 176.300 0.038 0.000 1.070 132 R CA 0.155 56.274 56.100 0.032 0.000 1.112 132 R CB 0.959 31.275 30.300 0.027 0.000 1.049 132 R HN 0.945 9.215 8.270 -0.000 0.000 0.508 133 T N -0.643 113.930 114.554 0.031 0.000 2.885 133 T HA 0.479 4.826 4.350 -0.005 0.000 0.285 133 T C -0.482 174.239 174.700 0.036 0.000 1.019 133 T CA -1.151 60.971 62.100 0.035 0.000 1.010 133 T CB 1.611 70.495 68.868 0.027 0.000 1.022 133 T HN 0.790 9.030 8.240 -0.000 0.000 0.466 134 R N 1.466 121.992 120.500 0.045 0.000 2.515 134 R HA 0.562 4.899 4.340 -0.005 0.000 0.291 134 R C -1.113 175.221 176.300 0.056 0.000 1.046 134 R CA -0.476 55.649 56.100 0.042 0.000 0.914 134 R CB 1.464 31.786 30.300 0.036 0.000 1.191 134 R HN 0.940 9.210 8.270 -0.000 0.000 0.435 135 S N 1.894 117.625 115.700 0.051 0.000 2.532 135 S HA 0.559 5.026 4.470 -0.005 0.000 0.301 135 S C -0.698 173.946 174.600 0.073 0.000 1.083 135 S CA -0.669 57.571 58.200 0.067 0.000 1.025 135 S CB 2.131 65.357 63.200 0.044 0.000 1.056 135 S HN 0.478 8.788 8.310 -0.000 0.000 0.494 136 T N 3.743 118.366 114.554 0.115 0.000 2.833 136 T HA 0.411 4.758 4.350 -0.005 0.000 0.297 136 T C -0.153 174.622 174.700 0.125 0.000 1.015 136 T CA -0.573 61.605 62.100 0.130 0.000 0.963 136 T CB 0.314 69.295 68.868 0.188 0.000 0.955 136 T HN 0.572 8.812 8.240 -0.000 0.000 0.449 137 I N 3.912 124.525 120.570 0.071 0.000 2.496 137 I HA 0.265 4.432 4.170 -0.005 0.000 0.285 137 I C 0.587 176.727 176.117 0.039 0.000 1.080 137 I CA -0.523 60.795 61.300 0.030 0.000 1.404 137 I CB 0.537 38.546 38.000 0.016 0.000 1.403 137 I HN 0.584 8.794 8.210 -0.000 0.000 0.539 138 I N 6.812 127.374 120.570 -0.014 0.000 2.352 138 I HA 0.072 4.239 4.170 -0.005 0.000 0.290 138 I C 1.246 177.358 176.117 -0.008 0.000 1.036 138 I CA -0.131 61.165 61.300 -0.006 0.000 1.336 138 I CB 0.992 38.931 38.000 -0.101 0.000 1.407 138 I HN 0.517 8.727 8.210 -0.000 0.000 0.497 139 L N 5.049 126.284 121.223 0.019 0.000 2.202 139 L HA 0.144 4.481 4.340 -0.005 0.000 0.205 139 L C 0.519 177.362 176.870 -0.046 0.000 1.083 139 L CA 0.653 55.494 54.840 0.001 0.000 0.790 139 L CB -0.249 41.828 42.059 0.030 0.000 0.942 139 L HN 0.624 8.854 8.230 -0.000 0.000 0.452 140 N N -1.587 117.074 118.700 -0.065 0.000 2.446 140 N HA 0.191 4.928 4.740 -0.005 0.000 0.272 140 N C -1.263 174.107 175.510 -0.233 0.000 1.127 140 N CA -0.311 52.611 53.050 -0.214 0.000 0.896 140 N CB 1.840 40.101 38.487 -0.377 0.000 1.658 140 N HN -0.262 8.118 8.380 -0.000 0.000 0.483 141 T N 3.686 118.089 114.554 -0.251 0.000 2.762 141 T HA 0.292 4.639 4.350 -0.005 0.000 0.303 141 T C 0.844 175.387 174.700 -0.262 0.000 0.977 141 T CA -0.131 61.873 62.100 -0.161 0.000 0.961 141 T CB -0.079 68.739 68.868 -0.084 0.000 0.944 141 T HN 0.375 8.615 8.240 -0.000 0.000 0.481 142 F N 1.961 121.832 119.950 -0.132 0.000 2.234 142 F HA 0.166 4.689 4.527 -0.007 0.000 0.296 142 F C 0.522 176.364 175.800 0.070 0.000 1.089 142 F CA 0.315 58.263 58.000 -0.086 0.000 1.343 142 F CB 0.032 38.912 39.000 -0.199 0.000 1.040 142 F HN 0.636 8.936 8.300 -0.000 0.000 0.498 143 Y N -3.529 116.880 120.300 0.182 0.000 2.662 143 Y HA 0.523 5.071 4.550 -0.003 0.000 0.334 143 Y C -0.590 175.369 175.900 0.099 0.000 1.185 143 Y CA -2.073 56.093 58.100 0.110 0.000 1.074 143 Y CB 0.795 39.317 38.460 0.104 0.000 1.330 143 Y HN -0.265 8.015 8.280 -0.000 0.000 0.458 144 S N -0.095 115.761 115.700 0.260 0.000 2.550 144 S HA 0.492 4.959 4.470 -0.005 0.000 0.270 144 S C -1.464 173.232 174.600 0.160 0.000 1.145 144 S CA -0.334 57.964 58.200 0.163 0.000 0.852 144 S CB 1.045 64.306 63.200 0.101 0.000 1.119 144 S HN 0.967 9.277 8.310 -0.000 0.000 0.465 145 D N 1.118 121.601 120.400 0.137 0.000 2.730 145 D HA -0.187 4.450 4.640 -0.005 0.000 0.227 145 D C -0.221 176.147 176.300 0.114 0.000 1.196 145 D CA 0.780 54.850 54.000 0.117 0.000 0.620 145 D CB -1.195 39.660 40.800 0.092 0.000 1.012 145 D HN 0.561 8.931 8.370 -0.000 0.000 0.411 146 R N 1.261 121.843 120.500 0.136 0.000 2.609 146 R HA 0.120 4.457 4.340 -0.005 0.000 0.271 146 R C 0.231 176.594 176.300 0.104 0.000 1.403 146 R CA -0.097 56.063 56.100 0.101 0.000 1.138 146 R CB 0.128 30.471 30.300 0.072 0.000 1.142 146 R HN 0.459 8.729 8.270 -0.000 0.000 0.559 147 Q N 1.738 121.595 119.800 0.096 0.000 2.337 147 Q HA -0.009 4.328 4.340 -0.005 0.000 0.270 147 Q C -0.338 175.746 176.000 0.139 0.000 1.002 147 Q CA 0.405 56.270 55.803 0.102 0.000 0.888 147 Q CB 0.628 29.405 28.738 0.066 0.000 1.222 147 Q HN 0.393 8.663 8.270 -0.000 0.000 0.400 148 H N 2.154 121.238 119.070 0.023 0.000 2.505 148 H HA 0.453 5.006 4.556 -0.005 0.000 0.338 148 H C -1.616 173.720 175.328 0.013 0.000 1.057 148 H CA -0.908 55.150 56.048 0.016 0.000 1.202 148 H CB 0.491 30.263 29.762 0.016 0.000 1.466 148 H HN 0.443 8.723 8.280 -0.000 0.000 0.499 149 I N 8.047 128.426 120.570 -0.318 0.000 2.382 149 I HA 0.313 4.480 4.170 -0.005 0.000 0.285 149 I C -1.883 173.984 176.117 -0.416 0.000 1.007 149 I CA -1.639 59.470 61.300 -0.318 0.000 1.142 149 I CB 1.161 39.092 38.000 -0.115 0.000 1.289 149 I HN 0.621 8.831 8.210 -0.000 0.000 0.453 150 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 150 P CA 0.000 62.934 63.100 -0.277 0.000 0.800 150 P CB 0.000 31.596 31.700 -0.174 0.000 0.726