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 2bes_1_E DATA FIRST_RESID 3 DATA SEQUENCE GMRVYLGADH AGYELKQRII EHLKQTGHEP IDCGALRYDA DDDYPAFCIA DATA SEQUENCE AATRTVADPG SLGIVLGGSG NGEQIAANKV PGARCALAWS VQTAALAREH DATA SEQUENCE NNAQLIGIGG RMHTVAEALA IVDAFVTTPW SKAQRHQRRI DILAEYERTH DATA SEQUENCE EAPPVPGA 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 3 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 3 G C 0.000 174.969 174.900 0.115 0.000 0.946 3 G CA 0.000 45.108 45.100 0.014 0.000 0.502 4 M N 1.501 121.267 119.600 0.277 0.000 2.294 4 M HA 0.465 4.945 4.480 0.001 0.000 0.335 4 M C 0.276 176.594 176.300 0.030 0.000 1.079 4 M CA -0.849 54.507 55.300 0.093 0.000 0.982 4 M CB 2.093 34.683 32.600 -0.015 0.000 1.651 4 M HN 0.644 8.934 8.290 -0.000 0.000 0.437 5 R N 1.942 122.425 120.500 -0.029 0.000 2.347 5 R HA 0.494 4.835 4.340 0.001 0.000 0.304 5 R C -1.414 174.793 176.300 -0.155 0.000 1.072 5 R CA -0.077 55.953 56.100 -0.116 0.000 0.980 5 R CB 0.489 30.708 30.300 -0.136 0.000 0.986 5 R HN 0.540 8.810 8.270 -0.000 0.000 0.448 6 V N 6.273 126.064 119.914 -0.205 0.000 2.482 6 V HA 0.238 4.359 4.120 0.001 0.000 0.295 6 V C -1.133 174.860 176.094 -0.169 0.000 1.026 6 V CA -0.848 61.387 62.300 -0.108 0.000 0.856 6 V CB 1.305 33.113 31.823 -0.024 0.000 1.001 6 V HN 0.667 8.857 8.190 -0.000 0.000 0.424 7 Y N 5.254 125.592 120.300 0.063 0.000 2.404 7 Y HA 0.582 5.133 4.550 0.001 0.000 0.344 7 Y C 0.005 175.942 175.900 0.062 0.000 0.995 7 Y CA -0.372 57.764 58.100 0.060 0.000 1.201 7 Y CB 0.952 39.448 38.460 0.059 0.000 1.151 7 Y HN 0.468 8.748 8.280 -0.000 0.000 0.517 8 L N 3.437 124.763 121.223 0.172 0.000 2.317 8 L HA 0.798 5.139 4.340 0.001 0.000 0.281 8 L C 0.503 177.446 176.870 0.122 0.000 1.024 8 L CA -0.245 54.664 54.840 0.114 0.000 0.810 8 L CB 1.741 43.835 42.059 0.058 0.000 1.240 8 L HN 0.749 8.979 8.230 -0.000 0.000 0.427 9 G N 1.431 110.296 108.800 0.108 0.000 2.571 9 G HA2 0.885 4.845 3.960 0.001 0.000 0.304 9 G HA3 0.885 4.845 3.960 0.001 0.000 0.304 9 G C -1.754 173.188 174.900 0.070 0.000 1.314 9 G CA -0.367 44.811 45.100 0.131 0.000 0.975 9 G HN 0.832 9.122 8.290 -0.000 0.000 0.485 10 A N 1.367 124.185 122.820 -0.003 0.000 2.594 10 A HA 0.682 5.002 4.320 0.001 0.000 0.296 10 A C -0.900 176.558 177.584 -0.209 0.000 1.056 10 A CA -0.536 51.471 52.037 -0.049 0.000 0.693 10 A CB 1.488 20.467 19.000 -0.035 0.000 1.278 10 A HN 0.938 9.088 8.150 -0.000 0.000 0.408 11 D N 0.027 120.376 120.400 -0.084 0.000 2.539 11 D HA 0.210 4.850 4.640 0.001 0.000 0.280 11 D C 1.373 177.583 176.300 -0.150 0.000 1.208 11 D CA 0.294 54.209 54.000 -0.141 0.000 1.088 11 D CB -0.186 40.570 40.800 -0.074 0.000 1.149 11 D HN 0.753 9.123 8.370 -0.000 0.000 0.596 12 H N -1.407 117.632 119.070 -0.051 0.000 2.422 12 H HA -0.048 4.508 4.556 0.001 0.000 0.298 12 H C 1.507 176.931 175.328 0.160 0.000 1.098 12 H CA 1.469 57.464 56.048 -0.088 0.000 1.315 12 H CB -0.467 29.048 29.762 -0.413 0.000 1.382 12 H HN 0.427 8.707 8.280 -0.000 0.000 0.523 13 A N 1.162 123.938 122.820 -0.073 0.000 2.014 13 A HA 0.070 4.390 4.320 0.001 0.000 0.218 13 A C 2.503 180.140 177.584 0.089 0.000 1.163 13 A CA 1.114 53.210 52.037 0.099 0.000 0.652 13 A CB -0.607 18.381 19.000 -0.021 0.000 0.808 13 A HN 0.594 8.744 8.150 -0.000 0.000 0.449 14 G N -2.787 106.041 108.800 0.046 0.000 3.575 14 G HA2 0.244 4.205 3.960 0.001 0.000 0.273 14 G HA3 0.244 4.205 3.960 0.001 0.000 0.273 14 G C 0.847 175.790 174.900 0.072 0.000 1.053 14 G CA 0.477 45.603 45.100 0.043 0.000 0.803 14 G HN 0.443 8.733 8.290 -0.000 0.000 0.528 15 Y N 1.296 121.618 120.300 0.036 0.000 2.153 15 Y HA -0.048 4.503 4.550 0.001 0.000 0.289 15 Y C 2.450 178.380 175.900 0.050 0.000 1.127 15 Y CA 1.760 59.884 58.100 0.040 0.000 1.131 15 Y CB 0.261 38.798 38.460 0.128 0.000 0.995 15 Y HN 0.166 8.446 8.280 -0.000 0.000 0.505 16 E N 0.230 120.430 120.200 0.000 0.000 2.110 16 E HA -0.195 4.155 4.350 0.001 0.000 0.193 16 E C 2.172 178.688 176.600 -0.140 0.000 0.988 16 E CA 1.225 57.550 56.400 -0.124 0.000 0.804 16 E CB -0.603 29.111 29.700 0.024 0.000 0.745 16 E HN 0.488 8.848 8.360 -0.000 0.000 0.458 17 L N 1.588 122.769 121.223 -0.070 0.000 2.141 17 L HA -0.115 4.226 4.340 0.001 0.000 0.209 17 L C 2.285 179.104 176.870 -0.086 0.000 1.094 17 L CA 1.715 56.520 54.840 -0.057 0.000 0.763 17 L CB -0.335 41.714 42.059 -0.017 0.000 0.908 17 L HN -0.045 8.185 8.230 -0.000 0.000 0.437 18 K N -1.320 119.008 120.400 -0.121 0.000 2.097 18 K HA -0.185 4.136 4.320 0.001 0.000 0.206 18 K C 1.954 178.466 176.600 -0.147 0.000 1.049 18 K CA 1.307 57.523 56.287 -0.118 0.000 0.933 18 K CB 0.002 32.431 32.500 -0.119 0.000 0.717 18 K HN 0.352 8.602 8.250 -0.000 0.000 0.442 19 Q N 0.493 120.142 119.800 -0.252 0.000 2.167 19 Q HA -0.089 4.252 4.340 0.001 0.000 0.202 19 Q C 2.021 177.960 176.000 -0.103 0.000 0.970 19 Q CA 1.183 56.860 55.803 -0.211 0.000 0.855 19 Q CB -0.121 28.429 28.738 -0.312 0.000 0.911 19 Q HN 0.371 8.641 8.270 -0.000 0.000 0.438 20 R N 0.082 120.529 120.500 -0.088 0.000 2.115 20 R HA 0.073 4.413 4.340 0.001 0.000 0.226 20 R C 2.267 178.572 176.300 0.007 0.000 1.100 20 R CA 0.662 56.740 56.100 -0.036 0.000 0.980 20 R CB -0.168 30.106 30.300 -0.043 0.000 0.875 20 R HN 0.278 8.548 8.270 -0.000 0.000 0.445 21 I N 0.471 121.037 120.570 -0.005 0.000 2.500 21 I HA -0.175 3.995 4.170 0.001 0.000 0.252 21 I C 2.176 178.334 176.117 0.067 0.000 1.142 21 I CA 0.880 62.205 61.300 0.042 0.000 1.451 21 I CB -0.062 37.943 38.000 0.008 0.000 1.093 21 I HN 0.038 8.248 8.210 -0.000 0.000 0.430 22 I N 0.627 121.209 120.570 0.020 0.000 2.252 22 I HA -0.262 3.908 4.170 0.001 0.000 0.245 22 I C 2.577 178.713 176.117 0.030 0.000 1.102 22 I CA 1.257 62.567 61.300 0.017 0.000 1.385 22 I CB -0.116 37.877 38.000 -0.011 0.000 1.064 22 I HN 0.190 8.400 8.210 -0.000 0.000 0.414 23 E N 0.382 120.601 120.200 0.033 0.000 2.107 23 E HA -0.289 4.062 4.350 0.001 0.000 0.191 23 E C 2.071 178.709 176.600 0.064 0.000 0.982 23 E CA 1.533 57.955 56.400 0.036 0.000 0.809 23 E CB -0.198 29.518 29.700 0.028 0.000 0.756 23 E HN 0.529 8.889 8.360 -0.000 0.000 0.459 24 H N -0.472 118.601 119.070 0.006 0.000 2.389 24 H HA 0.075 4.631 4.556 0.001 0.000 0.299 24 H C 1.830 177.191 175.328 0.056 0.000 1.081 24 H CA 1.673 57.734 56.048 0.021 0.000 1.345 24 H CB -0.091 29.681 29.762 0.016 0.000 1.393 24 H HN 0.191 8.471 8.280 -0.000 0.000 0.520 25 L N -0.001 121.256 121.223 0.058 0.000 2.109 25 L HA -0.103 4.237 4.340 0.001 0.000 0.207 25 L C 2.427 179.321 176.870 0.039 0.000 1.086 25 L CA 1.184 56.076 54.840 0.088 0.000 0.760 25 L CB -0.210 41.912 42.059 0.105 0.000 0.910 25 L HN 0.241 8.471 8.230 -0.000 0.000 0.437 26 K N -0.297 120.103 120.400 0.001 0.000 2.057 26 K HA -0.189 4.132 4.320 0.001 0.000 0.206 26 K C 2.099 178.658 176.600 -0.067 0.000 1.050 26 K CA 1.275 57.548 56.287 -0.024 0.000 0.935 26 K CB -0.061 32.430 32.500 -0.014 0.000 0.715 26 K HN 0.381 8.631 8.250 -0.000 0.000 0.439 27 Q N -0.244 119.502 119.800 -0.090 0.000 2.297 27 Q HA -0.073 4.267 4.340 0.001 0.000 0.204 27 Q C 1.170 177.074 176.000 -0.161 0.000 0.962 27 Q CA 1.484 57.221 55.803 -0.110 0.000 0.879 27 Q CB 0.202 28.880 28.738 -0.100 0.000 0.947 27 Q HN 0.361 8.631 8.270 -0.000 0.000 0.462 28 T N -3.911 110.512 114.554 -0.219 0.000 3.214 28 T HA 0.425 4.776 4.350 0.001 0.000 0.264 28 T C 1.038 175.481 174.700 -0.428 0.000 1.012 28 T CA 0.174 62.116 62.100 -0.264 0.000 0.901 28 T CB 0.746 69.464 68.868 -0.249 0.000 1.070 28 T HN 0.349 8.589 8.240 -0.000 0.000 0.561 29 G N 1.457 110.063 108.800 -0.324 0.000 2.159 29 G HA2 -0.214 3.747 3.960 0.001 0.000 0.256 29 G HA3 -0.214 3.747 3.960 0.001 0.000 0.256 29 G C 0.002 174.684 174.900 -0.364 0.000 0.977 29 G CA -0.006 44.898 45.100 -0.326 0.000 0.652 29 G HN 0.700 8.990 8.290 -0.000 0.000 0.531 30 H N -0.045 118.985 119.070 -0.066 0.000 2.530 30 H HA 0.614 5.171 4.556 0.001 0.000 0.342 30 H C -0.061 175.232 175.328 -0.058 0.000 1.312 30 H CA -0.268 55.745 56.048 -0.058 0.000 1.376 30 H CB 1.181 30.912 29.762 -0.052 0.000 1.692 30 H HN 0.294 8.574 8.280 -0.000 0.000 0.622 31 E N 2.323 122.570 120.200 0.078 0.000 2.795 31 E HA 0.225 4.576 4.350 0.001 0.000 0.226 31 E C -2.681 173.888 176.600 -0.052 0.000 1.088 31 E CA -1.981 54.415 56.400 -0.007 0.000 0.812 31 E CB 1.011 30.690 29.700 -0.035 0.000 1.328 31 E HN 0.324 8.684 8.360 -0.000 0.000 0.410 32 P HA 0.214 4.634 4.420 -0.000 0.000 0.275 32 P C -0.374 176.884 177.300 -0.070 0.000 1.227 32 P CA -0.071 62.999 63.100 -0.050 0.000 0.781 32 P CB 1.153 32.850 31.700 -0.005 0.000 0.906 33 I N 2.289 122.800 120.570 -0.098 0.000 2.439 33 I HA 0.196 4.366 4.170 0.001 0.000 0.283 33 I C 0.043 176.193 176.117 0.055 0.000 1.023 33 I CA -0.615 60.656 61.300 -0.050 0.000 1.100 33 I CB 1.670 39.573 38.000 -0.162 0.000 1.238 33 I HN 0.157 8.367 8.210 -0.000 0.000 0.445 34 D N 5.256 125.698 120.400 0.070 0.000 2.336 34 D HA 0.164 4.804 4.640 0.001 0.000 0.249 34 D C 0.534 176.915 176.300 0.136 0.000 1.213 34 D CA -0.158 53.896 54.000 0.091 0.000 0.870 34 D CB 1.177 42.017 40.800 0.067 0.000 1.076 34 D HN 0.539 8.909 8.370 -0.000 0.000 0.483 35 C N 3.050 122.451 119.300 0.169 0.000 2.618 35 C HA 0.528 4.989 4.460 0.001 0.000 0.264 35 C C 1.192 176.338 174.990 0.259 0.000 1.334 35 C CA 0.392 59.533 59.018 0.205 0.000 1.731 35 C CB -1.314 26.556 27.740 0.217 0.000 1.852 35 C HN 0.841 9.071 8.230 -0.000 0.000 0.566 36 G N -0.047 108.863 108.800 0.183 0.000 2.515 36 G HA2 0.392 4.352 3.960 0.001 0.000 0.686 36 G HA3 0.392 4.352 3.960 0.001 0.000 0.686 36 G C -0.661 174.032 174.900 -0.344 0.000 1.274 36 G CA -0.484 44.675 45.100 0.099 0.000 0.874 36 G HN 0.703 8.993 8.290 -0.000 0.000 0.631 37 A N -0.102 122.209 122.820 -0.848 0.000 2.388 37 A HA 0.692 5.013 4.320 0.001 0.000 0.257 37 A C 1.547 179.117 177.584 -0.023 0.000 1.095 37 A CA 0.075 51.770 52.037 -0.571 0.000 0.791 37 A CB 0.420 19.003 19.000 -0.695 0.000 1.029 37 A HN 1.283 9.433 8.150 -0.000 0.000 0.489 38 L N 0.858 122.115 121.223 0.057 0.000 2.418 38 L HA 0.096 4.436 4.340 0.001 0.000 0.218 38 L C 1.257 178.224 176.870 0.161 0.000 1.125 38 L CA 0.726 55.653 54.840 0.145 0.000 0.835 38 L CB -0.492 41.634 42.059 0.112 0.000 0.953 38 L HN 0.902 9.132 8.230 -0.000 0.000 0.454 39 R N -2.392 118.074 120.500 -0.057 0.000 2.817 39 R HA 0.258 4.598 4.340 0.001 0.000 0.268 39 R C -1.268 174.601 176.300 -0.718 0.000 1.027 39 R CA -0.882 55.042 56.100 -0.294 0.000 0.928 39 R CB 0.750 30.997 30.300 -0.087 0.000 1.228 39 R HN -0.222 8.048 8.270 -0.000 0.000 0.469 40 Y N 1.691 121.435 120.300 -0.927 0.000 2.537 40 Y HA 0.163 4.713 4.550 0.001 0.000 0.339 40 Y C -0.750 174.979 175.900 -0.286 0.000 1.066 40 Y CA 0.465 58.160 58.100 -0.674 0.000 1.357 40 Y CB 0.707 38.931 38.460 -0.393 0.000 1.175 40 Y HN 0.607 8.887 8.280 -0.000 0.000 0.525 41 D N 5.235 125.251 120.400 -0.642 0.000 2.421 41 D HA 0.291 4.932 4.640 0.001 0.000 0.254 41 D C 0.435 176.368 176.300 -0.611 0.000 1.238 41 D CA 0.018 53.761 54.000 -0.427 0.000 0.919 41 D CB 1.478 42.170 40.800 -0.180 0.000 1.152 41 D HN 0.732 9.102 8.370 -0.000 0.000 0.552 42 A N 3.347 125.722 122.820 -0.742 0.000 2.076 42 A HA -0.151 4.170 4.320 0.001 0.000 0.220 42 A C 1.216 178.321 177.584 -0.797 0.000 1.160 42 A CA 1.276 52.818 52.037 -0.826 0.000 0.653 42 A CB 0.094 18.884 19.000 -0.351 0.000 0.801 42 A HN 0.510 8.660 8.150 -0.000 0.000 0.455 43 D N -0.112 120.074 120.400 -0.358 0.000 2.369 43 D HA 0.041 4.682 4.640 0.001 0.000 0.211 43 D C -0.041 176.273 176.300 0.024 0.000 1.077 43 D CA 0.179 54.084 54.000 -0.158 0.000 0.842 43 D CB -0.130 40.614 40.800 -0.093 0.000 0.947 43 D HN 0.651 9.021 8.370 -0.000 0.000 0.509 44 D N 0.944 121.411 120.400 0.111 0.000 2.362 44 D HA -0.004 4.636 4.640 0.001 0.000 0.238 44 D C -0.116 176.324 176.300 0.234 0.000 1.212 44 D CA 0.125 54.238 54.000 0.188 0.000 0.902 44 D CB 0.814 41.751 40.800 0.227 0.000 1.180 44 D HN -0.241 8.129 8.370 -0.000 0.000 0.445 45 D N 0.128 120.619 120.400 0.151 0.000 2.217 45 D HA 0.082 4.723 4.640 0.001 0.000 0.243 45 D C 0.645 176.986 176.300 0.069 0.000 1.054 45 D CA -0.492 53.519 54.000 0.019 0.000 0.838 45 D CB 0.825 41.552 40.800 -0.122 0.000 1.162 45 D HN 0.565 8.935 8.370 -0.000 0.000 0.472 46 Y N 1.552 121.919 120.300 0.112 0.000 2.242 46 Y HA 0.058 4.609 4.550 0.001 0.000 0.291 46 Y C -1.109 174.856 175.900 0.108 0.000 1.137 46 Y CA 0.567 58.761 58.100 0.157 0.000 1.181 46 Y CB -2.052 36.442 38.460 0.057 0.000 0.989 46 Y HN 0.251 8.531 8.280 -0.000 0.000 0.527 47 P HA -0.235 4.185 4.420 -0.000 0.000 0.216 47 P C 1.708 178.967 177.300 -0.068 0.000 1.153 47 P CA 2.759 65.799 63.100 -0.100 0.000 0.858 47 P CB -0.183 31.355 31.700 -0.270 0.000 0.789 48 A N -1.507 121.184 122.820 -0.214 0.000 1.898 48 A HA -0.152 4.168 4.320 0.001 0.000 0.216 48 A C 1.958 179.389 177.584 -0.255 0.000 1.181 48 A CA 1.362 53.214 52.037 -0.307 0.000 0.620 48 A CB -1.749 16.944 19.000 -0.513 0.000 0.819 48 A HN 0.137 8.287 8.150 -0.000 0.000 0.442 49 F N -0.623 119.348 119.950 0.034 0.000 2.259 49 F HA -0.154 4.374 4.527 0.001 0.000 0.298 49 F C 2.493 178.329 175.800 0.059 0.000 1.088 49 F CA 0.865 58.896 58.000 0.052 0.000 1.358 49 F CB -0.516 38.524 39.000 0.068 0.000 1.040 49 F HN 0.232 8.532 8.300 -0.000 0.000 0.505 50 C N -0.057 119.380 119.300 0.229 0.000 2.492 50 C HA 0.021 4.481 4.460 0.001 0.000 0.279 50 C C 2.694 177.740 174.990 0.094 0.000 1.335 50 C CA 0.143 59.258 59.018 0.162 0.000 1.734 50 C CB -0.909 26.940 27.740 0.182 0.000 2.027 50 C HN 0.420 8.650 8.230 -0.000 0.000 0.496 51 I N 1.612 122.218 120.570 0.059 0.000 2.315 51 I HA -0.152 4.018 4.170 0.001 0.000 0.248 51 I C 2.725 178.844 176.117 0.004 0.000 1.117 51 I CA 1.404 62.715 61.300 0.019 0.000 1.404 51 I CB -0.399 37.595 38.000 -0.010 0.000 1.071 51 I HN 0.267 8.477 8.210 -0.000 0.000 0.419 52 A N 0.761 123.591 122.820 0.015 0.000 1.855 52 A HA -0.142 4.179 4.320 0.001 0.000 0.215 52 A C 2.551 180.134 177.584 -0.001 0.000 1.191 52 A CA 1.787 53.828 52.037 0.008 0.000 0.613 52 A CB -0.907 18.119 19.000 0.043 0.000 0.829 52 A HN 0.396 8.546 8.150 -0.000 0.000 0.442 53 A N -0.236 122.618 122.820 0.058 0.000 1.902 53 A HA 0.159 4.480 4.320 0.001 0.000 0.217 53 A C 2.474 180.062 177.584 0.007 0.000 1.181 53 A CA 2.145 54.223 52.037 0.069 0.000 0.623 53 A CB -0.939 18.141 19.000 0.134 0.000 0.818 53 A HN 1.052 9.202 8.150 -0.000 0.000 0.443 54 A N -1.342 121.486 122.820 0.013 0.000 1.929 54 A HA -0.009 4.311 4.320 0.001 0.000 0.216 54 A C 2.270 179.827 177.584 -0.046 0.000 1.176 54 A CA 2.082 54.119 52.037 0.001 0.000 0.628 54 A CB -1.017 17.993 19.000 0.017 0.000 0.816 54 A HN 0.411 8.561 8.150 -0.000 0.000 0.444 55 T N -0.328 114.187 114.554 -0.066 0.000 2.777 55 T HA -0.086 4.265 4.350 0.001 0.000 0.266 55 T C 2.035 176.642 174.700 -0.156 0.000 1.040 55 T CA 1.462 63.511 62.100 -0.086 0.000 1.141 55 T CB -0.181 68.646 68.868 -0.069 0.000 0.868 55 T HN 0.505 8.745 8.240 -0.000 0.000 0.444 56 R N 0.471 120.807 120.500 -0.274 0.000 2.148 56 R HA 0.028 4.368 4.340 0.001 0.000 0.223 56 R C 2.595 178.519 176.300 -0.627 0.000 1.088 56 R CA 1.152 56.934 56.100 -0.530 0.000 0.985 56 R CB -0.354 29.438 30.300 -0.847 0.000 0.880 56 R HN 0.269 8.539 8.270 -0.000 0.000 0.451 57 T N 0.465 114.791 114.554 -0.380 0.000 2.777 57 T HA -0.066 4.285 4.350 0.001 0.000 0.266 57 T C 1.927 176.611 174.700 -0.028 0.000 1.040 57 T CA 1.108 63.164 62.100 -0.074 0.000 1.141 57 T CB -0.013 68.897 68.868 0.069 0.000 0.868 57 T HN -0.011 8.229 8.240 -0.000 0.000 0.444 58 V N 1.528 121.409 119.914 -0.055 0.000 2.453 58 V HA 0.006 4.127 4.120 0.001 0.000 0.247 58 V C 2.669 178.742 176.094 -0.035 0.000 1.048 58 V CA 1.419 63.698 62.300 -0.034 0.000 1.049 58 V CB -0.889 30.914 31.823 -0.034 0.000 0.672 58 V HN 0.492 8.682 8.190 -0.000 0.000 0.457 59 A N -0.555 122.228 122.820 -0.061 0.000 2.235 59 A HA -0.014 4.306 4.320 0.001 0.000 0.208 59 A C 0.996 178.568 177.584 -0.020 0.000 1.172 59 A CA 0.954 52.964 52.037 -0.046 0.000 0.786 59 A CB -0.232 18.729 19.000 -0.065 0.000 0.804 59 A HN 0.499 8.649 8.150 -0.000 0.000 0.479 60 D N -0.191 120.209 120.400 -0.000 0.000 2.443 60 D HA 0.344 4.984 4.640 0.001 0.000 0.281 60 D C -3.074 173.271 176.300 0.076 0.000 1.210 60 D CA -2.207 51.832 54.000 0.066 0.000 0.875 60 D CB 0.803 41.700 40.800 0.161 0.000 1.125 60 D HN -0.024 8.346 8.370 -0.000 0.000 0.503 61 P HA 0.268 4.688 4.420 -0.000 0.000 0.265 61 P C 1.011 178.337 177.300 0.044 0.000 1.193 61 P CA 0.628 63.748 63.100 0.034 0.000 0.765 61 P CB 1.054 32.768 31.700 0.023 0.000 0.823 62 G N 1.517 110.338 108.800 0.035 0.000 2.279 62 G HA2 -0.226 3.734 3.960 0.001 0.000 0.223 62 G HA3 -0.226 3.734 3.960 0.001 0.000 0.223 62 G C 0.395 175.314 174.900 0.031 0.000 1.015 62 G CA 0.228 45.347 45.100 0.032 0.000 0.621 62 G HN 0.825 9.115 8.290 -0.000 0.000 0.506 63 S N 0.477 116.218 115.700 0.069 0.000 2.632 63 S HA 0.838 5.308 4.470 0.001 0.000 0.267 63 S C 0.341 174.993 174.600 0.087 0.000 1.276 63 S CA -0.378 57.877 58.200 0.091 0.000 0.998 63 S CB 1.921 65.256 63.200 0.225 0.000 0.953 63 S HN 0.722 9.032 8.310 -0.000 0.000 0.547 64 L N 0.178 121.451 121.223 0.082 0.000 2.267 64 L HA 0.900 5.241 4.340 0.001 0.000 0.264 64 L C 0.541 177.564 176.870 0.256 0.000 1.021 64 L CA -0.963 53.953 54.840 0.126 0.000 0.861 64 L CB 1.851 43.882 42.059 -0.046 0.000 1.443 64 L HN 0.947 9.177 8.230 -0.000 0.000 0.475 65 G N 0.139 109.147 108.800 0.347 0.000 2.742 65 G HA2 0.705 4.665 3.960 0.001 0.000 0.296 65 G HA3 0.705 4.665 3.960 0.001 0.000 0.296 65 G C -1.733 173.276 174.900 0.182 0.000 1.436 65 G CA -0.350 44.912 45.100 0.271 0.000 0.928 65 G HN 0.353 8.643 8.290 -0.000 0.000 0.520 66 I N 1.142 121.769 120.570 0.095 0.000 2.499 66 I HA 0.441 4.611 4.170 0.001 0.000 0.288 66 I C -0.185 175.932 176.117 -0.000 0.000 1.048 66 I CA -1.276 60.006 61.300 -0.031 0.000 1.062 66 I CB 2.244 40.223 38.000 -0.035 0.000 1.238 66 I HN 0.428 8.638 8.210 -0.000 0.000 0.426 67 V N 5.095 124.992 119.914 -0.029 0.000 2.459 67 V HA 0.649 4.769 4.120 0.001 0.000 0.295 67 V C -0.796 175.284 176.094 -0.023 0.000 1.029 67 V CA -0.584 61.719 62.300 0.004 0.000 0.874 67 V CB 1.874 33.712 31.823 0.025 0.000 0.985 67 V HN 0.432 8.622 8.190 -0.000 0.000 0.438 68 L N 4.569 125.785 121.223 -0.011 0.000 2.362 68 L HA 1.011 5.351 4.340 0.001 0.000 0.271 68 L C 0.566 177.415 176.870 -0.036 0.000 1.002 68 L CA 0.318 55.143 54.840 -0.025 0.000 0.818 68 L CB 1.253 43.301 42.059 -0.018 0.000 1.298 68 L HN 1.067 9.297 8.230 -0.000 0.000 0.420 69 G N 0.488 109.253 108.800 -0.059 0.000 2.976 69 G HA2 0.499 4.460 3.960 0.001 0.000 0.276 69 G HA3 0.499 4.460 3.960 0.001 0.000 0.276 69 G C 0.436 175.296 174.900 -0.067 0.000 1.207 69 G CA 0.221 45.264 45.100 -0.094 0.000 0.803 69 G HN 0.639 8.929 8.290 -0.000 0.000 0.572 70 G N -0.272 108.479 108.800 -0.081 0.000 2.404 70 G HA2 0.122 4.082 3.960 0.001 0.000 0.213 70 G HA3 0.122 4.082 3.960 0.001 0.000 0.213 70 G C 1.869 176.732 174.900 -0.061 0.000 1.189 70 G CA 2.320 47.393 45.100 -0.045 0.000 0.796 70 G HN 1.332 9.622 8.290 -0.000 0.000 0.532 71 S N -1.525 114.123 115.700 -0.086 0.000 2.506 71 S HA 0.390 4.860 4.470 0.001 0.000 0.219 71 S C 1.894 176.448 174.600 -0.077 0.000 1.031 71 S CA 1.068 59.215 58.200 -0.088 0.000 0.911 71 S CB 0.407 63.549 63.200 -0.095 0.000 0.812 71 S HN 1.577 9.887 8.310 -0.000 0.000 0.497 72 G N 1.851 110.589 108.800 -0.103 0.000 2.176 72 G HA2 -0.291 3.669 3.960 0.001 0.000 0.253 72 G HA3 -0.291 3.669 3.960 0.001 0.000 0.253 72 G C 0.880 175.712 174.900 -0.113 0.000 0.979 72 G CA 0.403 45.447 45.100 -0.094 0.000 0.641 72 G HN 0.452 8.742 8.290 -0.000 0.000 0.530 73 N N 0.719 119.340 118.700 -0.132 0.000 2.251 73 N HA -0.003 4.737 4.740 0.001 0.000 0.181 73 N C 2.352 177.771 175.510 -0.152 0.000 1.019 73 N CA 1.635 54.618 53.050 -0.111 0.000 0.862 73 N CB -0.616 37.818 38.487 -0.088 0.000 0.992 73 N HN 0.496 8.876 8.380 -0.000 0.000 0.429 74 G N 0.595 109.218 108.800 -0.295 0.000 2.484 74 G HA2 -0.154 3.806 3.960 0.001 0.000 0.218 74 G HA3 -0.154 3.806 3.960 0.001 0.000 0.218 74 G C 1.446 176.108 174.900 -0.397 0.000 1.130 74 G CA 0.500 45.352 45.100 -0.413 0.000 0.784 74 G HN 0.254 8.544 8.290 -0.000 0.000 0.543 75 E N 0.554 120.530 120.200 -0.374 0.000 2.112 75 E HA -0.058 4.292 4.350 0.001 0.000 0.190 75 E C 2.615 179.200 176.600 -0.025 0.000 0.979 75 E CA 1.365 57.681 56.400 -0.140 0.000 0.814 75 E CB -0.214 29.412 29.700 -0.124 0.000 0.762 75 E HN 0.681 9.041 8.360 -0.000 0.000 0.460 76 Q N 0.361 120.132 119.800 -0.048 0.000 2.172 76 Q HA -0.006 4.334 4.340 0.001 0.000 0.200 76 Q C 1.923 177.929 176.000 0.011 0.000 0.964 76 Q CA 1.171 56.964 55.803 -0.015 0.000 0.855 76 Q CB -0.512 28.212 28.738 -0.023 0.000 0.918 76 Q HN 0.256 8.526 8.270 -0.000 0.000 0.444 77 I N 1.203 121.779 120.570 0.011 0.000 2.226 77 I HA -0.279 3.891 4.170 0.001 0.000 0.245 77 I C 2.413 178.572 176.117 0.069 0.000 1.100 77 I CA 1.225 62.549 61.300 0.040 0.000 1.374 77 I CB -0.437 37.588 38.000 0.042 0.000 1.057 77 I HN 0.430 8.640 8.210 -0.000 0.000 0.413 78 A N 0.461 123.343 122.820 0.104 0.000 1.898 78 A HA -0.093 4.228 4.320 0.001 0.000 0.216 78 A C 2.512 180.141 177.584 0.076 0.000 1.181 78 A CA 1.594 53.703 52.037 0.120 0.000 0.620 78 A CB -0.793 18.332 19.000 0.208 0.000 0.819 78 A HN 0.414 8.564 8.150 -0.000 0.000 0.442 79 A N 0.040 122.898 122.820 0.064 0.000 1.972 79 A HA -0.156 4.165 4.320 0.001 0.000 0.219 79 A C 1.835 179.440 177.584 0.035 0.000 1.169 79 A CA 1.583 53.646 52.037 0.045 0.000 0.635 79 A CB -0.522 18.500 19.000 0.037 0.000 0.810 79 A HN 0.524 8.674 8.150 -0.000 0.000 0.446 80 N N -0.255 118.467 118.700 0.038 0.000 2.457 80 N HA -0.052 4.688 4.740 0.001 0.000 0.180 80 N C 1.111 176.648 175.510 0.046 0.000 1.050 80 N CA 0.615 53.687 53.050 0.038 0.000 0.906 80 N CB -0.029 38.482 38.487 0.040 0.000 0.968 80 N HN 0.290 8.669 8.380 -0.000 0.000 0.445 81 K N 0.566 120.994 120.400 0.047 0.000 2.288 81 K HA 0.088 4.409 4.320 0.001 0.000 0.201 81 K C 0.334 176.955 176.600 0.034 0.000 1.048 81 K CA 0.034 56.349 56.287 0.047 0.000 0.956 81 K CB -0.288 32.237 32.500 0.042 0.000 0.746 81 K HN -0.026 8.224 8.250 -0.000 0.000 0.461 82 V N 4.519 124.448 119.914 0.024 0.000 2.479 82 V HA 0.036 4.156 4.120 0.001 0.000 0.281 82 V C -2.206 173.892 176.094 0.006 0.000 1.031 82 V CA -1.455 60.851 62.300 0.010 0.000 1.038 82 V CB 0.289 32.113 31.823 0.002 0.000 0.981 82 V HN 0.045 8.235 8.190 -0.000 0.000 0.478 83 P HA 0.155 4.575 4.420 -0.000 0.000 0.262 83 P C 1.012 178.302 177.300 -0.017 0.000 1.182 83 P CA 1.466 64.559 63.100 -0.011 0.000 0.761 83 P CB 0.463 32.153 31.700 -0.016 0.000 0.795 84 G N 1.724 110.512 108.800 -0.020 0.000 2.199 84 G HA2 -0.182 3.779 3.960 0.001 0.000 0.254 84 G HA3 -0.182 3.779 3.960 0.001 0.000 0.254 84 G C 0.375 175.261 174.900 -0.022 0.000 0.982 84 G CA 0.050 45.135 45.100 -0.024 0.000 0.632 84 G HN 0.871 9.161 8.290 -0.000 0.000 0.529 85 A N 0.035 122.849 122.820 -0.011 0.000 2.304 85 A HA 0.859 5.180 4.320 0.001 0.000 0.301 85 A C 0.428 178.011 177.584 -0.002 0.000 1.132 85 A CA -0.254 51.780 52.037 -0.005 0.000 0.819 85 A CB 0.642 19.645 19.000 0.005 0.000 1.094 85 A HN 0.474 8.624 8.150 -0.000 0.000 0.492 86 R N 0.931 121.429 120.500 -0.004 0.000 2.468 86 R HA 0.406 4.746 4.340 0.001 0.000 0.302 86 R C -1.708 174.598 176.300 0.011 0.000 1.041 86 R CA -0.229 55.869 56.100 -0.004 0.000 0.899 86 R CB 1.569 31.850 30.300 -0.032 0.000 1.167 86 R HN 0.642 8.912 8.270 -0.000 0.000 0.483 87 C N 3.461 122.767 119.300 0.011 0.000 2.293 87 C HA 0.740 5.201 4.460 0.001 0.000 0.323 87 C C 0.475 175.461 174.990 -0.006 0.000 1.240 87 C CA -0.223 58.795 59.018 0.001 0.000 1.497 87 C CB -0.019 27.721 27.740 -0.000 0.000 2.171 87 C HN 0.922 9.152 8.230 -0.000 0.000 0.465 88 A N 4.674 127.484 122.820 -0.017 0.000 2.264 88 A HA 0.730 5.050 4.320 0.001 0.000 0.304 88 A C -0.756 176.814 177.584 -0.025 0.000 1.100 88 A CA -0.553 51.479 52.037 -0.008 0.000 0.839 88 A CB 0.543 19.543 19.000 -0.000 0.000 1.121 88 A HN 0.983 9.133 8.150 -0.000 0.000 0.496 89 L N 1.416 122.654 121.223 0.025 0.000 2.255 89 L HA 0.616 4.957 4.340 0.001 0.000 0.289 89 L C 0.321 177.252 176.870 0.102 0.000 1.046 89 L CA 0.117 54.991 54.840 0.057 0.000 0.816 89 L CB 0.797 42.915 42.059 0.098 0.000 1.197 89 L HN 0.701 8.931 8.230 -0.000 0.000 0.427 90 A N 6.572 129.402 122.820 0.017 0.000 2.279 90 A HA 0.421 4.741 4.320 0.001 0.000 0.306 90 A C 0.107 177.749 177.584 0.096 0.000 1.300 90 A CA -0.559 51.453 52.037 -0.042 0.000 0.925 90 A CB -0.063 18.845 19.000 -0.154 0.000 1.152 90 A HN 0.946 9.096 8.150 -0.000 0.000 0.544 91 W N 2.533 123.848 121.300 0.024 0.000 2.846 91 W HA 0.413 5.073 4.660 0.001 0.000 0.391 91 W C -0.249 176.307 176.519 0.061 0.000 1.011 91 W CA 0.240 57.673 57.345 0.148 0.000 1.832 91 W CB -1.143 28.404 29.460 0.144 0.000 1.151 91 W HN 0.852 9.032 8.180 -0.000 0.000 0.582 92 S N -1.548 113.896 115.700 -0.428 0.000 2.636 92 S HA 0.322 4.792 4.470 0.001 0.000 0.266 92 S C 0.134 174.526 174.600 -0.347 0.000 1.147 92 S CA -0.400 57.540 58.200 -0.434 0.000 0.815 92 S CB 2.100 64.861 63.200 -0.731 0.000 1.119 92 S HN -0.199 8.111 8.310 -0.000 0.000 0.470 93 V N 1.408 121.173 119.914 -0.249 0.000 2.490 93 V HA -0.152 3.969 4.120 0.001 0.000 0.250 93 V C 2.825 178.811 176.094 -0.180 0.000 1.061 93 V CA 2.354 64.552 62.300 -0.171 0.000 1.064 93 V CB -0.948 30.806 31.823 -0.115 0.000 0.670 93 V HN 0.928 9.118 8.190 -0.000 0.000 0.461 94 Q N 0.417 120.070 119.800 -0.245 0.000 2.049 94 Q HA -0.196 4.144 4.340 0.001 0.000 0.198 94 Q C 2.357 178.208 176.000 -0.249 0.000 0.971 94 Q CA 2.283 57.950 55.803 -0.226 0.000 0.833 94 Q CB -0.140 28.453 28.738 -0.242 0.000 0.896 94 Q HN 0.796 9.066 8.270 -0.000 0.000 0.434 95 T N -1.976 112.351 114.554 -0.378 0.000 2.995 95 T HA 0.110 4.461 4.350 0.001 0.000 0.269 95 T C 1.784 176.374 174.700 -0.183 0.000 1.091 95 T CA 0.771 62.680 62.100 -0.317 0.000 1.128 95 T CB -0.155 68.413 68.868 -0.501 0.000 0.891 95 T HN 0.318 8.557 8.240 -0.000 0.000 0.492 96 A N 1.774 124.496 122.820 -0.164 0.000 1.897 96 A HA 0.462 4.782 4.320 0.001 0.000 0.215 96 A C 2.778 180.394 177.584 0.054 0.000 1.181 96 A CA 1.453 53.469 52.037 -0.035 0.000 0.620 96 A CB -1.296 17.684 19.000 -0.032 0.000 0.821 96 A HN 0.663 8.813 8.150 -0.000 0.000 0.443 97 A N -0.281 122.533 122.820 -0.011 0.000 1.898 97 A HA 0.017 4.337 4.320 0.001 0.000 0.216 97 A C 2.135 179.721 177.584 0.003 0.000 1.181 97 A CA 1.385 53.426 52.037 0.007 0.000 0.620 97 A CB -0.588 18.397 19.000 -0.024 0.000 0.819 97 A HN 0.445 8.595 8.150 -0.000 0.000 0.442 98 L N -0.723 120.457 121.223 -0.070 0.000 2.141 98 L HA -0.167 4.174 4.340 0.001 0.000 0.209 98 L C 3.040 179.883 176.870 -0.045 0.000 1.094 98 L CA 0.795 55.548 54.840 -0.143 0.000 0.763 98 L CB -0.462 41.431 42.059 -0.277 0.000 0.908 98 L HN 0.449 8.679 8.230 -0.000 0.000 0.437 99 A N -0.077 122.748 122.820 0.007 0.000 1.908 99 A HA -0.190 4.130 4.320 0.001 0.000 0.218 99 A C 2.384 180.036 177.584 0.113 0.000 1.181 99 A CA 1.366 53.441 52.037 0.062 0.000 0.627 99 A CB -0.311 18.743 19.000 0.091 0.000 0.818 99 A HN 0.254 8.404 8.150 -0.000 0.000 0.445 100 R N -0.280 120.306 120.500 0.144 0.000 2.062 100 R HA -0.026 4.314 4.340 0.001 0.000 0.226 100 R C 1.999 178.476 176.300 0.295 0.000 1.125 100 R CA 1.451 57.645 56.100 0.157 0.000 0.966 100 R CB -0.848 29.508 30.300 0.093 0.000 0.861 100 R HN 0.735 9.005 8.270 -0.000 0.000 0.433 101 E N -0.295 120.061 120.200 0.261 0.000 2.031 101 E HA -0.161 4.190 4.350 0.001 0.000 0.193 101 E C 2.032 178.905 176.600 0.454 0.000 0.994 101 E CA 1.213 57.822 56.400 0.347 0.000 0.800 101 E CB -0.073 29.810 29.700 0.304 0.000 0.752 101 E HN 0.563 8.923 8.360 -0.000 0.000 0.447 102 H N -0.667 118.408 119.070 0.008 0.000 2.388 102 H HA 0.112 4.668 4.556 0.001 0.000 0.304 102 H C 1.315 176.521 175.328 -0.202 0.000 1.049 102 H CA 0.834 56.596 56.048 -0.476 0.000 1.371 102 H CB 0.248 29.752 29.762 -0.430 0.000 1.436 102 H HN 0.109 8.389 8.280 -0.000 0.000 0.544 103 N N 0.571 119.306 118.700 0.058 0.000 2.325 103 N HA -0.073 4.667 4.740 0.001 0.000 0.182 103 N C 0.151 175.546 175.510 -0.190 0.000 1.088 103 N CA -0.023 53.007 53.050 -0.034 0.000 0.879 103 N CB 0.361 38.844 38.487 -0.006 0.000 0.983 103 N HN 0.145 8.525 8.380 -0.000 0.000 0.471 104 N N 0.784 119.330 118.700 -0.256 0.000 2.721 104 N HA -0.216 4.524 4.740 0.001 0.000 0.249 104 N C -0.847 174.499 175.510 -0.273 0.000 1.072 104 N CA 0.545 53.259 53.050 -0.560 0.000 0.710 104 N CB -1.238 36.354 38.487 -1.492 0.000 0.993 104 N HN 0.388 8.768 8.380 -0.000 0.000 0.547 105 A N 0.378 123.156 122.820 -0.071 0.000 2.484 105 A HA 0.179 4.499 4.320 0.001 0.000 0.268 105 A C 1.238 178.888 177.584 0.110 0.000 1.114 105 A CA 0.171 52.224 52.037 0.026 0.000 0.780 105 A CB 0.264 19.318 19.000 0.090 0.000 1.061 105 A HN 0.520 8.670 8.150 -0.000 0.000 0.505 106 Q N 1.495 121.337 119.800 0.069 0.000 2.311 106 Q HA 0.186 4.526 4.340 0.001 0.000 0.203 106 Q C -0.358 175.825 176.000 0.305 0.000 0.954 106 Q CA 0.927 56.799 55.803 0.115 0.000 0.885 106 Q CB -0.156 28.611 28.738 0.050 0.000 0.963 106 Q HN 0.732 9.002 8.270 -0.000 0.000 0.471 107 L N -0.276 121.092 121.223 0.242 0.000 2.327 107 L HA 0.594 4.935 4.340 0.001 0.000 0.258 107 L C -0.767 176.038 176.870 -0.108 0.000 1.024 107 L CA -1.107 53.820 54.840 0.144 0.000 0.825 107 L CB 2.016 44.112 42.059 0.062 0.000 1.386 107 L HN 0.029 8.259 8.230 -0.000 0.000 0.417 108 I N -1.966 118.362 120.570 -0.404 0.000 2.894 108 I HA 0.918 5.088 4.170 0.001 0.000 0.302 108 I C -0.271 175.685 176.117 -0.268 0.000 1.188 108 I CA -0.723 60.315 61.300 -0.437 0.000 1.014 108 I CB 2.234 39.752 38.000 -0.803 0.000 1.242 108 I HN 0.503 8.713 8.210 -0.000 0.000 0.430 109 G N 4.601 113.305 108.800 -0.159 0.000 2.379 109 G HA2 0.789 4.749 3.960 0.001 0.000 0.327 109 G HA3 0.789 4.749 3.960 0.001 0.000 0.327 109 G C -0.957 173.904 174.900 -0.065 0.000 1.145 109 G CA -0.747 44.296 45.100 -0.095 0.000 0.905 109 G HN 0.611 8.901 8.290 -0.000 0.000 0.466 110 I N 1.103 121.648 120.570 -0.041 0.000 2.582 110 I HA 0.435 4.606 4.170 0.001 0.000 0.292 110 I C 0.545 176.684 176.117 0.037 0.000 1.066 110 I CA -1.041 60.276 61.300 0.028 0.000 1.053 110 I CB 2.570 40.575 38.000 0.009 0.000 1.241 110 I HN 0.563 8.773 8.210 -0.000 0.000 0.421 111 G N 2.879 111.721 108.800 0.070 0.000 2.333 111 G HA2 0.398 4.358 3.960 0.001 0.000 0.290 111 G HA3 0.398 4.358 3.960 0.001 0.000 0.290 111 G C 0.849 175.770 174.900 0.034 0.000 1.150 111 G CA -0.296 44.807 45.100 0.005 0.000 0.895 111 G HN 0.919 9.209 8.290 -0.000 0.000 0.444 112 G N 1.861 110.675 108.800 0.023 0.000 2.534 112 G HA2 -0.119 3.841 3.960 0.001 0.000 0.217 112 G HA3 -0.119 3.841 3.960 0.001 0.000 0.217 112 G C 1.622 176.530 174.900 0.013 0.000 1.128 112 G CA 0.076 45.198 45.100 0.037 0.000 0.784 112 G HN 0.599 8.889 8.290 -0.000 0.000 0.542 113 R N -0.608 119.881 120.500 -0.019 0.000 2.276 113 R HA 0.228 4.568 4.340 0.001 0.000 0.196 113 R C 2.063 178.310 176.300 -0.090 0.000 0.961 113 R CA 0.264 56.344 56.100 -0.033 0.000 1.024 113 R CB 0.019 30.304 30.300 -0.024 0.000 0.940 113 R HN 0.248 8.518 8.270 -0.000 0.000 0.480 114 M N -0.426 119.063 119.600 -0.185 0.000 2.435 114 M HA 0.100 4.581 4.480 0.001 0.000 0.265 114 M C 0.311 176.334 176.300 -0.462 0.000 1.104 114 M CA 1.152 56.230 55.300 -0.370 0.000 1.140 114 M CB -0.080 32.185 32.600 -0.558 0.000 1.372 114 M HN 0.035 8.325 8.290 -0.000 0.000 0.456 115 H N -0.540 118.539 119.070 0.016 0.000 2.855 115 H HA 0.446 5.003 4.556 0.001 0.000 0.363 115 H C 0.060 175.390 175.328 0.002 0.000 1.185 115 H CA -0.528 55.529 56.048 0.016 0.000 1.174 115 H CB 0.828 30.598 29.762 0.014 0.000 1.857 115 H HN 0.040 8.320 8.280 -0.000 0.000 0.565 116 T N -2.142 112.499 114.554 0.145 0.000 2.824 116 T HA 0.205 4.556 4.350 0.001 0.000 0.277 116 T C 1.522 176.249 174.700 0.046 0.000 0.975 116 T CA -0.652 61.487 62.100 0.065 0.000 0.966 116 T CB 0.477 69.369 68.868 0.041 0.000 1.054 116 T HN 0.217 8.457 8.240 -0.000 0.000 0.533 117 V N 1.067 120.987 119.914 0.010 0.000 2.427 117 V HA -0.053 4.067 4.120 0.001 0.000 0.248 117 V C 3.063 179.125 176.094 -0.054 0.000 1.051 117 V CA 2.095 64.383 62.300 -0.020 0.000 1.048 117 V CB -1.611 30.198 31.823 -0.025 0.000 0.666 117 V HN 1.054 9.244 8.190 -0.000 0.000 0.456 118 A N -0.273 122.522 122.820 -0.042 0.000 1.898 118 A HA -0.210 4.110 4.320 0.001 0.000 0.216 118 A C 2.167 179.705 177.584 -0.076 0.000 1.181 118 A CA 1.688 53.688 52.037 -0.061 0.000 0.620 118 A CB -0.429 18.552 19.000 -0.033 0.000 0.819 118 A HN 0.598 8.748 8.150 -0.000 0.000 0.442 119 E N -0.269 119.900 120.200 -0.051 0.000 2.150 119 E HA -0.075 4.275 4.350 0.001 0.000 0.193 119 E C 2.207 178.697 176.600 -0.183 0.000 0.985 119 E CA 0.833 57.183 56.400 -0.083 0.000 0.814 119 E CB -0.224 29.469 29.700 -0.012 0.000 0.752 119 E HN 0.631 8.991 8.360 -0.000 0.000 0.466 120 A N 0.885 123.616 122.820 -0.148 0.000 1.929 120 A HA -0.079 4.242 4.320 0.001 0.000 0.216 120 A C 2.109 179.590 177.584 -0.172 0.000 1.176 120 A CA 0.745 52.675 52.037 -0.177 0.000 0.628 120 A CB -0.380 18.580 19.000 -0.067 0.000 0.816 120 A HN 0.122 8.272 8.150 -0.000 0.000 0.444 121 L N -0.834 120.271 121.223 -0.197 0.000 2.217 121 L HA -0.100 4.240 4.340 0.001 0.000 0.211 121 L C 2.950 179.701 176.870 -0.199 0.000 1.107 121 L CA 0.762 55.420 54.840 -0.303 0.000 0.783 121 L CB -0.431 41.289 42.059 -0.565 0.000 0.919 121 L HN 0.432 8.662 8.230 -0.000 0.000 0.442 122 A N 0.320 123.053 122.820 -0.144 0.000 1.969 122 A HA -0.121 4.200 4.320 0.001 0.000 0.218 122 A C 2.187 179.724 177.584 -0.079 0.000 1.169 122 A CA 1.179 53.165 52.037 -0.085 0.000 0.635 122 A CB -0.462 18.489 19.000 -0.082 0.000 0.810 122 A HN 0.325 8.475 8.150 -0.000 0.000 0.445 123 I N -0.627 119.866 120.570 -0.127 0.000 2.252 123 I HA -0.188 3.983 4.170 0.001 0.000 0.245 123 I C 2.299 178.396 176.117 -0.033 0.000 1.102 123 I CA 0.893 62.119 61.300 -0.123 0.000 1.385 123 I CB -0.167 37.703 38.000 -0.216 0.000 1.064 123 I HN 0.142 8.352 8.210 -0.000 0.000 0.414 124 V N 0.633 120.533 119.914 -0.024 0.000 2.343 124 V HA -0.287 3.833 4.120 0.001 0.000 0.247 124 V C 2.053 178.216 176.094 0.115 0.000 1.051 124 V CA 1.906 64.245 62.300 0.066 0.000 1.036 124 V CB -0.638 31.214 31.823 0.049 0.000 0.654 124 V HN 0.402 8.592 8.190 -0.000 0.000 0.451 125 D N 0.548 121.004 120.400 0.092 0.000 2.097 125 D HA -0.132 4.508 4.640 0.001 0.000 0.195 125 D C 2.227 178.569 176.300 0.069 0.000 0.989 125 D CA 1.724 55.790 54.000 0.110 0.000 0.827 125 D CB -0.309 40.562 40.800 0.118 0.000 0.966 125 D HN 0.446 8.816 8.370 -0.000 0.000 0.456 126 A N 0.263 123.116 122.820 0.054 0.000 1.969 126 A HA -0.152 4.169 4.320 0.001 0.000 0.218 126 A C 2.025 179.657 177.584 0.080 0.000 1.169 126 A CA 0.797 52.859 52.037 0.042 0.000 0.635 126 A CB -0.797 18.208 19.000 0.009 0.000 0.810 126 A HN 0.236 8.386 8.150 -0.000 0.000 0.445 127 F N 1.038 120.959 119.950 -0.048 0.000 2.146 127 F HA -0.112 4.415 4.527 0.001 0.000 0.298 127 F C 2.121 177.896 175.800 -0.042 0.000 1.096 127 F CA 1.926 59.898 58.000 -0.046 0.000 1.275 127 F CB -0.180 38.787 39.000 -0.056 0.000 1.008 127 F HN 0.118 8.418 8.300 -0.000 0.000 0.480 128 V N -2.141 117.653 119.914 -0.200 0.000 3.406 128 V HA 0.049 4.169 4.120 0.001 0.000 0.263 128 V C 1.700 177.695 176.094 -0.165 0.000 1.172 128 V CA 1.568 63.669 62.300 -0.332 0.000 1.140 128 V CB -1.150 30.433 31.823 -0.400 0.000 0.784 128 V HN 0.482 8.672 8.190 -0.000 0.000 0.467 129 T N -3.436 111.076 114.554 -0.070 0.000 2.990 129 T HA 0.132 4.482 4.350 0.001 0.000 0.249 129 T C 0.940 175.630 174.700 -0.017 0.000 1.039 129 T CA 0.569 62.663 62.100 -0.010 0.000 1.036 129 T CB -0.378 68.507 68.868 0.030 0.000 0.994 129 T HN 0.405 8.645 8.240 -0.000 0.000 0.489 130 T N 5.065 119.602 114.554 -0.028 0.000 2.799 130 T HA 0.394 4.745 4.350 0.001 0.000 0.296 130 T C -2.488 172.218 174.700 0.010 0.000 0.947 130 T CA -0.808 61.292 62.100 0.000 0.000 1.141 130 T CB 0.922 69.800 68.868 0.017 0.000 0.891 130 T HN 0.262 8.502 8.240 -0.000 0.000 0.533 131 P HA 0.113 4.533 4.420 -0.000 0.000 0.274 131 P C -0.492 176.901 177.300 0.155 0.000 1.237 131 P CA -0.855 62.287 63.100 0.069 0.000 0.793 131 P CB 0.587 32.307 31.700 0.034 0.000 0.977 132 W N 2.840 124.137 121.300 -0.006 0.000 2.345 132 W HA 0.116 4.777 4.660 0.001 0.000 0.308 132 W C 0.843 177.385 176.519 0.037 0.000 1.273 132 W CA -0.302 57.054 57.345 0.017 0.000 1.243 132 W CB 0.864 30.329 29.460 0.009 0.000 1.260 132 W HN 0.534 8.714 8.180 -0.000 0.000 0.509 133 S N 4.546 120.040 115.700 -0.343 0.000 2.399 133 S HA -0.229 4.242 4.470 0.001 0.000 0.231 133 S C 0.996 175.087 174.600 -0.849 0.000 1.022 133 S CA 1.571 59.482 58.200 -0.482 0.000 0.983 133 S CB -0.272 62.809 63.200 -0.200 0.000 0.803 133 S HN 0.735 9.045 8.310 -0.000 0.000 0.480 134 K N 0.114 119.411 120.400 -1.839 0.000 3.341 134 K HA -0.143 4.177 4.320 0.001 0.000 0.305 134 K C 0.243 176.503 176.600 -0.567 0.000 1.270 134 K CA 0.347 55.905 56.287 -1.216 0.000 0.897 134 K CB -2.681 29.437 32.500 -0.637 0.000 1.264 134 K HN 0.674 8.924 8.250 -0.000 0.000 0.468 135 A N 1.341 123.851 122.820 -0.517 0.000 2.445 135 A HA 0.047 4.367 4.320 0.001 0.000 0.242 135 A C 1.472 178.947 177.584 -0.181 0.000 1.075 135 A CA 0.406 52.257 52.037 -0.310 0.000 0.777 135 A CB 0.626 19.384 19.000 -0.402 0.000 1.013 135 A HN 0.397 8.547 8.150 -0.000 0.000 0.493 136 Q N 1.058 120.770 119.800 -0.146 0.000 2.045 136 Q HA -0.266 4.075 4.340 0.001 0.000 0.206 136 Q C 2.172 178.150 176.000 -0.037 0.000 0.991 136 Q CA 2.447 58.210 55.803 -0.068 0.000 0.851 136 Q CB -0.163 28.533 28.738 -0.069 0.000 0.911 136 Q HN 0.889 9.159 8.270 -0.000 0.000 0.418 137 R N -1.304 119.128 120.500 -0.113 0.000 2.115 137 R HA -0.147 4.193 4.340 0.001 0.000 0.230 137 R C 1.829 178.163 176.300 0.057 0.000 1.111 137 R CA 1.537 57.596 56.100 -0.068 0.000 0.976 137 R CB -0.585 29.631 30.300 -0.141 0.000 0.870 137 R HN 0.362 8.632 8.270 -0.000 0.000 0.445 138 H N 0.681 119.782 119.070 0.051 0.000 2.357 138 H HA -0.068 4.488 4.556 0.001 0.000 0.301 138 H C 1.991 177.482 175.328 0.272 0.000 1.082 138 H CA 1.746 57.896 56.048 0.169 0.000 1.342 138 H CB -0.253 29.660 29.762 0.250 0.000 1.389 138 H HN 0.276 8.556 8.280 -0.000 0.000 0.511 139 Q N 1.114 121.164 119.800 0.417 0.000 2.119 139 Q HA -0.089 4.252 4.340 0.001 0.000 0.201 139 Q C 2.454 178.562 176.000 0.180 0.000 0.972 139 Q CA 1.283 57.288 55.803 0.337 0.000 0.847 139 Q CB -0.004 28.913 28.738 0.299 0.000 0.903 139 Q HN 0.317 8.587 8.270 -0.000 0.000 0.433 140 R N -0.550 120.031 120.500 0.135 0.000 2.081 140 R HA -0.106 4.234 4.340 0.001 0.000 0.235 140 R C 2.075 178.425 176.300 0.084 0.000 1.131 140 R CA 1.623 57.774 56.100 0.086 0.000 0.960 140 R CB 0.011 30.346 30.300 0.058 0.000 0.856 140 R HN 0.168 8.438 8.270 -0.000 0.000 0.436 141 R N -0.172 120.393 120.500 0.107 0.000 2.090 141 R HA 0.018 4.358 4.340 0.001 0.000 0.228 141 R C 2.275 178.618 176.300 0.071 0.000 1.110 141 R CA 1.352 57.505 56.100 0.088 0.000 0.973 141 R CB -0.205 30.162 30.300 0.111 0.000 0.869 141 R HN 0.255 8.525 8.270 -0.000 0.000 0.440 142 I N 0.933 121.550 120.570 0.078 0.000 2.286 142 I HA -0.254 3.917 4.170 0.001 0.000 0.248 142 I C 1.266 177.401 176.117 0.031 0.000 1.115 142 I CA 1.194 62.513 61.300 0.031 0.000 1.392 142 I CB -0.167 37.825 38.000 -0.012 0.000 1.065 142 I HN 0.111 8.321 8.210 -0.000 0.000 0.418 143 D N 0.739 121.169 120.400 0.049 0.000 2.149 143 D HA -0.073 4.567 4.640 0.001 0.000 0.201 143 D C 2.244 178.569 176.300 0.041 0.000 0.972 143 D CA 1.177 55.202 54.000 0.042 0.000 0.835 143 D CB -0.087 40.743 40.800 0.049 0.000 0.966 143 D HN 0.311 8.681 8.370 -0.000 0.000 0.476 144 I N 0.346 120.944 120.570 0.047 0.000 2.226 144 I HA -0.222 3.948 4.170 0.001 0.000 0.245 144 I C 2.207 178.364 176.117 0.067 0.000 1.100 144 I CA 0.486 61.816 61.300 0.049 0.000 1.374 144 I CB -0.011 38.013 38.000 0.040 0.000 1.057 144 I HN 0.007 8.217 8.210 -0.000 0.000 0.413 145 L N 0.984 122.243 121.223 0.060 0.000 2.093 145 L HA -0.063 4.278 4.340 0.001 0.000 0.208 145 L C 2.489 179.413 176.870 0.090 0.000 1.085 145 L CA 1.987 56.878 54.840 0.085 0.000 0.755 145 L CB -0.800 41.291 42.059 0.054 0.000 0.904 145 L HN 0.172 8.402 8.230 -0.000 0.000 0.435 146 A N -0.934 121.910 122.820 0.041 0.000 1.969 146 A HA -0.196 4.125 4.320 0.001 0.000 0.218 146 A C 2.216 179.795 177.584 -0.007 0.000 1.169 146 A CA 1.517 53.559 52.037 0.008 0.000 0.635 146 A CB -0.529 18.469 19.000 -0.003 0.000 0.810 146 A HN 0.519 8.669 8.150 -0.000 0.000 0.445 147 E N -1.104 119.109 120.200 0.022 0.000 2.152 147 E HA -0.171 4.180 4.350 0.001 0.000 0.192 147 E C 1.657 178.262 176.600 0.008 0.000 0.983 147 E CA 1.331 57.738 56.400 0.012 0.000 0.818 147 E CB -0.557 29.163 29.700 0.034 0.000 0.758 147 E HN 0.700 9.060 8.360 -0.000 0.000 0.467 148 Y N 0.796 121.057 120.300 -0.066 0.000 2.293 148 Y HA -0.038 4.513 4.550 0.001 0.000 0.291 148 Y C 1.936 177.710 175.900 -0.211 0.000 1.137 148 Y CA 1.721 59.769 58.100 -0.087 0.000 1.202 148 Y CB 0.170 38.606 38.460 -0.040 0.000 0.990 148 Y HN 0.076 8.356 8.280 -0.000 0.000 0.537 149 E N -0.024 119.990 120.200 -0.310 0.000 2.106 149 E HA -0.218 4.133 4.350 0.001 0.000 0.192 149 E C 2.257 178.514 176.600 -0.573 0.000 0.984 149 E CA 0.714 56.820 56.400 -0.491 0.000 0.806 149 E CB -0.069 29.520 29.700 -0.186 0.000 0.750 149 E HN 0.426 8.786 8.360 -0.000 0.000 0.458 150 R N 0.008 120.310 120.500 -0.330 0.000 2.073 150 R HA -0.092 4.249 4.340 0.001 0.000 0.229 150 R C 2.264 178.422 176.300 -0.237 0.000 1.120 150 R CA 1.884 57.849 56.100 -0.224 0.000 0.967 150 R CB 0.049 30.280 30.300 -0.116 0.000 0.862 150 R HN 0.202 8.472 8.270 -0.000 0.000 0.436 151 T N -4.821 109.573 114.554 -0.266 0.000 2.990 151 T HA 0.074 4.425 4.350 0.001 0.000 0.249 151 T C 0.133 174.750 174.700 -0.138 0.000 1.039 151 T CA 0.193 62.205 62.100 -0.146 0.000 1.036 151 T CB 0.019 68.849 68.868 -0.063 0.000 0.994 151 T HN 0.494 8.734 8.240 -0.000 0.000 0.489 152 H N 1.072 119.929 119.070 -0.356 0.000 2.776 152 H HA -0.112 4.444 4.556 0.001 0.000 0.300 152 H C -0.457 174.796 175.328 -0.126 0.000 1.161 152 H CA 0.826 56.565 56.048 -0.516 0.000 1.147 152 H CB -1.735 27.841 29.762 -0.310 0.000 1.366 152 H HN 0.556 8.836 8.280 -0.000 0.000 0.397 153 E N 0.398 120.654 120.200 0.094 0.000 2.102 153 E HA 0.563 4.913 4.350 0.001 0.000 0.263 153 E C -0.174 176.627 176.600 0.335 0.000 0.894 153 E CA -0.113 56.406 56.400 0.198 0.000 0.746 153 E CB 1.073 30.834 29.700 0.102 0.000 1.129 153 E HN 0.471 8.831 8.360 -0.000 0.000 0.416 154 A N 5.418 128.429 122.820 0.318 0.000 2.548 154 A HA 0.182 4.502 4.320 0.001 0.000 0.247 154 A C -1.822 175.808 177.584 0.077 0.000 1.067 154 A CA -0.923 51.198 52.037 0.141 0.000 0.757 154 A CB -0.393 18.637 19.000 0.050 0.000 0.996 154 A HN 0.417 8.567 8.150 -0.000 0.000 0.504 155 P HA 0.329 4.749 4.420 -0.000 0.000 0.274 155 P C -2.544 174.760 177.300 0.007 0.000 1.237 155 P CA -1.113 62.002 63.100 0.026 0.000 0.793 155 P CB -0.349 31.359 31.700 0.014 0.000 0.977 156 P HA 0.081 4.501 4.420 -0.000 0.000 0.271 156 P C -0.571 176.730 177.300 0.000 0.000 1.216 156 P CA -0.007 63.098 63.100 0.008 0.000 0.776 156 P CB 0.359 32.067 31.700 0.012 0.000 0.881 157 V N 5.607 125.520 119.914 -0.002 0.000 2.408 157 V HA 0.153 4.273 4.120 0.001 0.000 0.267 157 V C -1.850 174.244 176.094 0.000 0.000 1.047 157 V CA -1.450 60.847 62.300 -0.005 0.000 0.937 157 V CB 0.273 32.092 31.823 -0.007 0.000 0.999 157 V HN 0.563 8.753 8.190 -0.000 0.000 0.472 158 P HA 0.194 4.614 4.420 -0.000 0.000 0.261 158 P C 0.877 178.179 177.300 0.004 0.000 1.183 158 P CA 1.005 64.108 63.100 0.004 0.000 0.761 158 P CB 0.385 32.088 31.700 0.005 0.000 0.785 159 G N 1.995 110.798 108.800 0.004 0.000 2.198 159 G HA2 -0.070 3.891 3.960 0.001 0.000 0.257 159 G HA3 -0.070 3.891 3.960 0.001 0.000 0.257 159 G C 0.475 175.377 174.900 0.004 0.000 1.042 159 G CA -0.062 45.041 45.100 0.004 0.000 0.791 159 G HN 0.832 9.122 8.290 -0.000 0.000 0.502 160 A N 0.000 122.822 122.820 0.003 0.000 2.254 160 A HA 0.000 4.320 4.320 0.001 0.000 0.244 160 A CA 0.000 52.039 52.037 0.003 0.000 0.836 160 A CB 0.000 19.002 19.000 0.003 0.000 0.831 160 A HN 0.000 8.150 8.150 -0.000 0.000 0.486