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 1sbz_1_C DATA FIRST_RESID 2 DATA SEQUENCE KLIVGXTGAT GAPLGVALLQ ALREXPNVET HLVXSKWAKT TIELETPYSA DATA SEQUENCE RDVAALADFS HNPADQAATI SSGSFRTDGX IVIPCSXKTL AGIRAGYADG DATA SEQUENCE LVGRAADVVL KEGRKLVLVP REXPLSTIHL ENXLALSRXG VAXVPPXPAF DATA SEQUENCE YNHPETVDDI VHHVVARVLD QFGLE 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 2 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 2 K C 0.000 176.592 176.600 -0.014 0.000 0.988 2 K CA 0.000 56.305 56.287 0.030 0.000 0.838 2 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 3 L N 4.350 125.587 121.223 0.023 0.000 2.362 3 L HA 0.594 4.936 4.340 0.004 0.000 0.275 3 L C -0.424 176.476 176.870 0.050 0.000 0.998 3 L CA -1.060 53.734 54.840 -0.076 0.000 0.820 3 L CB 1.774 43.694 42.059 -0.231 0.000 1.270 3 L HN 0.482 8.712 8.230 -0.000 0.000 0.415 4 I N 3.337 123.916 120.570 0.015 0.000 2.365 4 I HA 0.287 4.459 4.170 0.004 0.000 0.291 4 I C -0.455 175.687 176.117 0.041 0.000 1.004 4 I CA -0.606 60.739 61.300 0.075 0.000 1.311 4 I CB 1.655 39.680 38.000 0.041 0.000 1.401 4 I HN 0.191 8.401 8.210 -0.000 0.000 0.491 5 V N 6.022 125.978 119.914 0.071 0.000 2.349 5 V HA 0.496 4.618 4.120 0.004 0.000 0.284 5 V C 0.632 176.762 176.094 0.060 0.000 1.014 5 V CA -0.453 61.873 62.300 0.044 0.000 0.826 5 V CB 1.137 32.974 31.823 0.024 0.000 1.009 5 V HN 0.925 9.115 8.190 -0.000 0.000 0.431 9 G N 1.094 109.973 108.800 0.133 0.000 3.397 9 G HA2 0.491 4.454 3.960 0.004 0.000 0.248 9 G HA3 0.491 4.454 3.960 0.004 0.000 0.248 9 G C 0.434 175.378 174.900 0.073 0.000 1.284 9 G CA 0.329 45.524 45.100 0.157 0.000 1.570 9 G HN 0.905 9.195 8.290 -0.000 0.000 0.587 10 A N -0.035 122.812 122.820 0.045 0.000 2.302 10 A HA 0.664 4.986 4.320 0.004 0.000 0.285 10 A C 0.748 178.349 177.584 0.030 0.000 1.105 10 A CA -0.245 51.801 52.037 0.015 0.000 0.816 10 A CB 0.596 19.596 19.000 -0.000 0.000 1.067 10 A HN 0.271 8.421 8.150 -0.000 0.000 0.489 11 T N 0.228 114.794 114.554 0.019 0.000 2.934 11 T HA 0.420 4.773 4.350 0.004 0.000 0.306 11 T C 1.128 175.844 174.700 0.028 0.000 1.042 11 T CA 1.590 63.708 62.100 0.028 0.000 1.145 11 T CB -0.059 68.821 68.868 0.021 0.000 0.982 11 T HN 2.250 10.490 8.240 -0.000 0.000 0.544 12 G N 2.550 111.372 108.800 0.036 0.000 2.157 12 G HA2 0.028 3.990 3.960 0.004 0.000 0.118 12 G HA3 0.028 3.990 3.960 0.004 0.000 0.118 12 G C 0.932 175.856 174.900 0.040 0.000 1.032 12 G CA 0.216 45.337 45.100 0.034 0.000 0.697 12 G HN 1.145 9.435 8.290 -0.000 0.000 0.495 13 A N 0.683 123.533 122.820 0.050 0.000 1.986 13 A HA 0.132 4.454 4.320 0.004 0.000 0.220 13 A C 0.573 178.189 177.584 0.054 0.000 1.171 13 A CA 2.387 54.456 52.037 0.054 0.000 0.640 13 A CB -0.906 18.134 19.000 0.067 0.000 0.811 13 A HN 0.426 8.576 8.150 -0.000 0.000 0.451 14 P HA -0.134 4.286 4.420 -0.000 0.000 0.219 14 P C 1.267 178.594 177.300 0.045 0.000 1.146 14 P CA 0.820 63.959 63.100 0.065 0.000 0.808 14 P CB -0.134 31.604 31.700 0.063 0.000 0.779 15 L N -1.534 119.710 121.223 0.035 0.000 2.056 15 L HA -0.038 4.304 4.340 0.004 0.000 0.207 15 L C 2.678 179.557 176.870 0.015 0.000 1.078 15 L CA 1.822 56.676 54.840 0.023 0.000 0.749 15 L CB -1.625 40.446 42.059 0.021 0.000 0.901 15 L HN 0.043 8.273 8.230 -0.000 0.000 0.433 16 G N -0.366 108.444 108.800 0.017 0.000 2.404 16 G HA2 -0.162 3.800 3.960 0.004 0.000 0.215 16 G HA3 -0.162 3.800 3.960 0.004 0.000 0.215 16 G C 1.603 176.495 174.900 -0.014 0.000 1.174 16 G CA 0.806 45.911 45.100 0.008 0.000 0.780 16 G HN 0.149 8.439 8.290 -0.000 0.000 0.537 17 V N 1.680 121.584 119.914 -0.017 0.000 2.295 17 V HA -0.160 3.963 4.120 0.004 0.000 0.246 17 V C 3.345 179.400 176.094 -0.064 0.000 1.049 17 V CA 2.098 64.356 62.300 -0.070 0.000 1.024 17 V CB -0.898 30.889 31.823 -0.059 0.000 0.648 17 V HN 0.468 8.658 8.190 -0.000 0.000 0.447 18 A N -0.340 122.472 122.820 -0.012 0.000 1.933 18 A HA -0.204 4.118 4.320 0.004 0.000 0.218 18 A C 2.191 179.767 177.584 -0.014 0.000 1.175 18 A CA 2.114 54.152 52.037 0.002 0.000 0.628 18 A CB -0.553 18.466 19.000 0.030 0.000 0.814 18 A HN 0.497 8.647 8.150 -0.000 0.000 0.444 19 L N -0.436 120.776 121.223 -0.018 0.000 2.017 19 L HA -0.111 4.232 4.340 0.004 0.000 0.208 19 L C 2.298 179.148 176.870 -0.033 0.000 1.073 19 L CA 1.647 56.473 54.840 -0.023 0.000 0.745 19 L CB -0.282 41.769 42.059 -0.015 0.000 0.894 19 L HN 0.392 8.622 8.230 -0.000 0.000 0.432 20 L N -0.904 120.292 121.223 -0.045 0.000 2.083 20 L HA -0.224 4.118 4.340 0.004 0.000 0.209 20 L C 2.661 179.492 176.870 -0.066 0.000 1.083 20 L CA 1.325 56.130 54.840 -0.059 0.000 0.752 20 L CB -0.545 41.468 42.059 -0.077 0.000 0.899 20 L HN 0.403 8.633 8.230 -0.000 0.000 0.433 21 Q N -0.390 119.368 119.800 -0.070 0.000 2.084 21 Q HA -0.188 4.155 4.340 0.004 0.000 0.202 21 Q C 2.453 178.436 176.000 -0.027 0.000 0.978 21 Q CA 1.601 57.370 55.803 -0.056 0.000 0.844 21 Q CB -0.269 28.441 28.738 -0.047 0.000 0.898 21 Q HN 0.567 8.837 8.270 -0.000 0.000 0.426 22 A N 0.493 123.302 122.820 -0.018 0.000 1.930 22 A HA -0.150 4.172 4.320 0.004 0.000 0.217 22 A C 1.937 179.512 177.584 -0.016 0.000 1.175 22 A CA 1.011 53.043 52.037 -0.008 0.000 0.627 22 A CB -0.341 18.653 19.000 -0.010 0.000 0.815 22 A HN 0.218 8.368 8.150 -0.000 0.000 0.443 23 L N -0.561 120.645 121.223 -0.027 0.000 2.093 23 L HA 0.006 4.348 4.340 0.004 0.000 0.208 23 L C 2.393 179.245 176.870 -0.030 0.000 1.085 23 L CA 1.806 56.627 54.840 -0.031 0.000 0.755 23 L CB -0.969 41.065 42.059 -0.041 0.000 0.904 23 L HN 0.445 8.675 8.230 -0.000 0.000 0.435 24 R N -0.623 119.856 120.500 -0.035 0.000 2.237 24 R HA -0.067 4.276 4.340 0.004 0.000 0.219 24 R C 0.677 176.962 176.300 -0.026 0.000 1.080 24 R CA 0.451 56.529 56.100 -0.038 0.000 0.995 24 R CB 0.223 30.494 30.300 -0.049 0.000 0.875 24 R HN 0.279 8.549 8.270 -0.000 0.000 0.462 28 N N 1.073 119.773 118.700 -0.000 0.000 2.467 28 N HA 0.023 4.765 4.740 0.004 0.000 0.184 28 N C 0.049 175.563 175.510 0.007 0.000 1.106 28 N CA 0.503 53.556 53.050 0.005 0.000 0.892 28 N CB 0.287 38.778 38.487 0.005 0.000 0.969 28 N HN 0.084 8.464 8.380 -0.000 0.000 0.454 29 V N 1.418 121.333 119.914 0.002 0.000 2.350 29 V HA 0.163 4.285 4.120 0.004 0.000 0.276 29 V C 0.106 176.213 176.094 0.022 0.000 1.028 29 V CA -0.900 61.402 62.300 0.003 0.000 0.860 29 V CB 1.244 33.056 31.823 -0.019 0.000 0.990 29 V HN 0.218 8.408 8.190 -0.000 0.000 0.453 30 E N 3.995 124.233 120.200 0.063 0.000 2.130 30 E HA 0.347 4.700 4.350 0.004 0.000 0.284 30 E C -0.122 176.572 176.600 0.157 0.000 1.018 30 E CA -0.486 55.986 56.400 0.119 0.000 0.817 30 E CB 0.851 30.680 29.700 0.215 0.000 1.078 30 E HN 0.803 9.163 8.360 -0.000 0.000 0.396 31 T N 2.103 116.707 114.554 0.083 0.000 2.795 31 T HA 0.306 4.659 4.350 0.004 0.000 0.282 31 T C -0.272 174.487 174.700 0.097 0.000 0.980 31 T CA -0.829 61.330 62.100 0.098 0.000 1.012 31 T CB 0.930 69.810 68.868 0.020 0.000 0.936 31 T HN 0.444 8.684 8.240 -0.000 0.000 0.457 32 H N 2.797 121.982 119.070 0.192 0.000 2.718 32 H HA 0.363 4.920 4.556 0.002 0.000 0.295 32 H C -0.735 174.713 175.328 0.199 0.000 1.051 32 H CA -0.759 55.456 56.048 0.278 0.000 1.260 32 H CB 1.566 31.511 29.762 0.306 0.000 1.403 32 H HN 0.442 8.722 8.280 -0.000 0.000 0.488 33 L N 4.687 126.042 121.223 0.219 0.000 2.326 33 L HA 0.359 4.702 4.340 0.004 0.000 0.278 33 L C -0.649 176.327 176.870 0.177 0.000 1.092 33 L CA -0.144 54.779 54.840 0.138 0.000 0.810 33 L CB 0.893 42.980 42.059 0.047 0.000 1.153 33 L HN 0.272 8.502 8.230 -0.000 0.000 0.439 37 K N 0.065 120.464 120.400 -0.001 0.000 2.044 37 K HA -0.122 4.200 4.320 0.004 0.000 0.210 37 K C 1.148 177.600 176.600 -0.247 0.000 1.049 37 K CA 2.219 58.415 56.287 -0.152 0.000 0.927 37 K CB -0.308 32.059 32.500 -0.220 0.000 0.713 37 K HN 0.738 8.988 8.250 -0.000 0.000 0.443 38 W N 0.236 121.547 121.300 0.020 0.000 2.678 38 W HA 0.083 4.746 4.660 0.005 0.000 0.256 38 W C 2.214 178.745 176.519 0.019 0.000 1.280 38 W CA 0.547 57.904 57.345 0.019 0.000 1.345 38 W CB -0.004 29.467 29.460 0.019 0.000 1.118 38 W HN 0.214 8.394 8.180 -0.000 0.000 0.629 39 A N 0.580 123.507 122.820 0.179 0.000 1.969 39 A HA -0.185 4.137 4.320 0.004 0.000 0.218 39 A C 1.853 179.481 177.584 0.072 0.000 1.169 39 A CA 1.541 53.647 52.037 0.116 0.000 0.635 39 A CB -0.436 18.615 19.000 0.084 0.000 0.810 39 A HN 0.276 8.426 8.150 -0.000 0.000 0.445 40 K N -0.884 119.531 120.400 0.025 0.000 2.057 40 K HA -0.061 4.261 4.320 0.004 0.000 0.206 40 K C 2.074 178.677 176.600 0.004 0.000 1.050 40 K CA 1.684 57.968 56.287 -0.004 0.000 0.935 40 K CB -0.369 32.099 32.500 -0.052 0.000 0.715 40 K HN 0.412 8.662 8.250 -0.000 0.000 0.439 41 T N 0.493 115.045 114.554 -0.003 0.000 2.720 41 T HA -0.148 4.205 4.350 0.004 0.000 0.268 41 T C 1.911 176.674 174.700 0.106 0.000 1.037 41 T CA 1.835 63.963 62.100 0.046 0.000 1.144 41 T CB -0.332 68.598 68.868 0.103 0.000 0.864 41 T HN 0.261 8.501 8.240 -0.000 0.000 0.444 42 T N 1.790 116.425 114.554 0.135 0.000 2.737 42 T HA 0.079 4.431 4.350 0.004 0.000 0.265 42 T C 1.990 176.742 174.700 0.087 0.000 1.038 42 T CA 0.749 62.919 62.100 0.117 0.000 1.144 42 T CB -0.387 68.554 68.868 0.122 0.000 0.866 42 T HN 0.293 8.533 8.240 -0.000 0.000 0.434 43 I N 1.081 121.699 120.570 0.079 0.000 2.194 43 I HA -0.203 3.970 4.170 0.004 0.000 0.246 43 I C 2.497 178.663 176.117 0.082 0.000 1.093 43 I CA 1.516 62.865 61.300 0.081 0.000 1.355 43 I CB -0.318 37.725 38.000 0.071 0.000 1.046 43 I HN 0.346 8.556 8.210 -0.000 0.000 0.413 44 E N 0.008 120.246 120.200 0.063 0.000 2.285 44 E HA -0.163 4.189 4.350 0.004 0.000 0.194 44 E C 1.956 178.582 176.600 0.042 0.000 0.997 44 E CA 0.664 57.093 56.400 0.048 0.000 0.845 44 E CB 0.091 29.809 29.700 0.030 0.000 0.782 44 E HN 0.359 8.719 8.360 -0.000 0.000 0.491 45 L N 0.606 121.861 121.223 0.053 0.000 2.249 45 L HA 0.012 4.354 4.340 0.004 0.000 0.207 45 L C 1.469 178.365 176.870 0.043 0.000 1.090 45 L CA 1.568 56.437 54.840 0.048 0.000 0.802 45 L CB 0.365 42.462 42.059 0.062 0.000 0.947 45 L HN -0.100 8.130 8.230 -0.000 0.000 0.453 46 E N -1.291 118.941 120.200 0.053 0.000 2.465 46 E HA 0.122 4.474 4.350 0.004 0.000 0.209 46 E C 0.180 176.813 176.600 0.055 0.000 0.951 46 E CA 0.565 56.995 56.400 0.051 0.000 0.997 46 E CB 0.506 30.240 29.700 0.057 0.000 1.025 46 E HN 0.524 8.884 8.360 -0.000 0.000 0.500 47 T N -2.090 112.506 114.554 0.071 0.000 2.930 47 T HA 0.319 4.672 4.350 0.004 0.000 0.290 47 T C -2.396 172.299 174.700 -0.009 0.000 1.052 47 T CA -2.098 60.056 62.100 0.091 0.000 1.017 47 T CB 1.828 70.847 68.868 0.252 0.000 1.137 47 T HN -0.330 7.910 8.240 -0.000 0.000 0.511 48 P HA 0.114 4.534 4.420 -0.000 0.000 0.234 48 P C -0.565 176.505 177.300 -0.383 0.000 1.167 48 P CA 0.595 63.484 63.100 -0.352 0.000 0.763 48 P CB -0.263 31.098 31.700 -0.565 0.000 0.835 49 Y N -0.483 119.818 120.300 0.002 0.000 2.432 49 Y HA 0.374 4.927 4.550 0.004 0.000 0.322 49 Y C 1.499 177.397 175.900 -0.003 0.000 1.246 49 Y CA -0.869 57.230 58.100 -0.002 0.000 1.268 49 Y CB 0.663 39.122 38.460 -0.002 0.000 1.276 49 Y HN -0.228 8.052 8.280 -0.000 0.000 0.499 50 S N 0.091 115.891 115.700 0.168 0.000 2.713 50 S HA 0.610 5.082 4.470 0.004 0.000 0.283 50 S C 1.013 175.658 174.600 0.074 0.000 1.161 50 S CA -0.361 57.890 58.200 0.086 0.000 0.999 50 S CB 1.448 64.677 63.200 0.049 0.000 1.039 50 S HN 0.873 9.183 8.310 -0.000 0.000 0.548 51 A N 1.465 124.305 122.820 0.035 0.000 1.917 51 A HA -0.141 4.181 4.320 0.004 0.000 0.219 51 A C 2.262 179.847 177.584 0.002 0.000 1.182 51 A CA 1.768 53.813 52.037 0.013 0.000 0.633 51 A CB -0.885 18.112 19.000 -0.005 0.000 0.819 51 A HN 0.879 9.029 8.150 -0.000 0.000 0.448 52 R N 0.121 120.623 120.500 0.004 0.000 2.081 52 R HA -0.087 4.256 4.340 0.004 0.000 0.235 52 R C 1.736 178.033 176.300 -0.007 0.000 1.131 52 R CA 1.543 57.639 56.100 -0.007 0.000 0.960 52 R CB -0.456 29.841 30.300 -0.005 0.000 0.856 52 R HN 0.520 8.790 8.270 -0.000 0.000 0.436 53 D N -0.146 120.269 120.400 0.025 0.000 2.104 53 D HA -0.128 4.515 4.640 0.004 0.000 0.194 53 D C 1.897 178.163 176.300 -0.057 0.000 0.994 53 D CA 1.280 55.300 54.000 0.033 0.000 0.830 53 D CB -0.210 40.697 40.800 0.179 0.000 0.959 53 D HN 0.028 8.398 8.370 -0.000 0.000 0.452 54 V N 1.504 121.379 119.914 -0.065 0.000 2.358 54 V HA -0.195 3.927 4.120 0.004 0.000 0.246 54 V C 2.569 178.609 176.094 -0.090 0.000 1.047 54 V CA 1.607 63.835 62.300 -0.120 0.000 1.035 54 V CB -0.794 30.982 31.823 -0.079 0.000 0.658 54 V HN 0.165 8.355 8.190 -0.000 0.000 0.452 55 A N 0.276 123.060 122.820 -0.061 0.000 1.940 55 A HA -0.172 4.151 4.320 0.004 0.000 0.219 55 A C 2.309 179.841 177.584 -0.087 0.000 1.176 55 A CA 2.112 54.110 52.037 -0.064 0.000 0.631 55 A CB -0.726 18.242 19.000 -0.053 0.000 0.814 55 A HN 0.613 8.763 8.150 -0.000 0.000 0.446 56 A N -1.427 121.344 122.820 -0.083 0.000 2.209 56 A HA 0.214 4.536 4.320 0.004 0.000 0.212 56 A C 1.675 179.198 177.584 -0.102 0.000 1.158 56 A CA 0.967 52.949 52.037 -0.091 0.000 0.742 56 A CB -0.311 18.649 19.000 -0.066 0.000 0.790 56 A HN 0.360 8.510 8.150 -0.000 0.000 0.472 57 L N -1.254 119.902 121.223 -0.111 0.000 2.418 57 L HA 0.261 4.603 4.340 0.004 0.000 0.218 57 L C 1.248 178.056 176.870 -0.103 0.000 1.125 57 L CA 0.734 55.505 54.840 -0.115 0.000 0.835 57 L CB -0.859 41.114 42.059 -0.144 0.000 0.953 57 L HN 0.374 8.604 8.230 -0.000 0.000 0.454 58 A N -1.742 121.013 122.820 -0.108 0.000 2.354 58 A HA 0.453 4.776 4.320 0.004 0.000 0.321 58 A C 0.654 178.128 177.584 -0.183 0.000 1.125 58 A CA -0.543 51.429 52.037 -0.109 0.000 0.799 58 A CB 0.666 19.626 19.000 -0.067 0.000 1.293 58 A HN 0.082 8.232 8.150 -0.000 0.000 0.452 59 D N -0.088 120.178 120.400 -0.224 0.000 2.144 59 D HA 0.033 4.675 4.640 0.004 0.000 0.200 59 D C -0.395 175.406 176.300 -0.832 0.000 0.978 59 D CA 1.928 55.646 54.000 -0.470 0.000 0.833 59 D CB -0.081 40.479 40.800 -0.400 0.000 0.961 59 D HN 0.440 8.810 8.370 -0.000 0.000 0.470 60 F N -0.871 118.889 119.950 -0.316 0.000 2.565 60 F HA 0.363 4.889 4.527 -0.001 0.000 0.313 60 F C 0.021 175.601 175.800 -0.365 0.000 1.091 60 F CA -0.996 56.760 58.000 -0.406 0.000 0.915 60 F CB 2.238 40.889 39.000 -0.582 0.000 1.208 60 F HN -0.460 7.840 8.300 -0.000 0.000 0.453 61 S N 2.272 117.846 115.700 -0.209 0.000 2.745 61 S HA 0.379 4.851 4.470 0.004 0.000 0.283 61 S C -1.088 173.409 174.600 -0.172 0.000 1.170 61 S CA -0.589 57.528 58.200 -0.139 0.000 1.119 61 S CB -0.163 62.989 63.200 -0.080 0.000 1.035 61 S HN 0.580 8.890 8.310 -0.000 0.000 0.483 62 H N 3.044 122.155 119.070 0.068 0.000 2.511 62 H HA 0.221 4.778 4.556 0.001 0.000 0.346 62 H C 0.429 175.767 175.328 0.017 0.000 1.128 62 H CA -0.490 55.582 56.048 0.039 0.000 1.342 62 H CB 0.679 30.456 29.762 0.026 0.000 1.470 62 H HN 0.544 8.824 8.280 -0.000 0.000 0.546 63 N N 3.566 122.337 118.700 0.119 0.000 2.468 63 N HA -0.021 4.722 4.740 0.004 0.000 0.265 63 N C -1.613 173.929 175.510 0.053 0.000 1.199 63 N CA -1.196 51.889 53.050 0.058 0.000 0.928 63 N CB 1.090 39.597 38.487 0.033 0.000 1.059 63 N HN 0.376 8.756 8.380 -0.000 0.000 0.467 64 P HA -0.062 4.358 4.420 -0.000 0.000 0.231 64 P C 0.343 177.650 177.300 0.013 0.000 1.158 64 P CA 0.721 63.839 63.100 0.030 0.000 0.763 64 P CB 0.235 31.952 31.700 0.029 0.000 0.805 65 A N -0.469 122.355 122.820 0.007 0.000 2.267 65 A HA 0.043 4.366 4.320 0.004 0.000 0.213 65 A C 1.008 178.585 177.584 -0.013 0.000 1.192 65 A CA 0.129 52.164 52.037 -0.005 0.000 0.851 65 A CB -0.594 18.404 19.000 -0.004 0.000 0.881 65 A HN 0.018 8.168 8.150 -0.000 0.000 0.494 66 D N 0.674 121.070 120.400 -0.006 0.000 2.470 66 D HA 0.133 4.775 4.640 0.004 0.000 0.226 66 D C 0.792 177.067 176.300 -0.042 0.000 1.196 66 D CA -0.121 53.870 54.000 -0.014 0.000 0.979 66 D CB 0.377 41.182 40.800 0.009 0.000 1.059 66 D HN 0.164 8.534 8.370 -0.000 0.000 0.515 67 Q N 2.019 121.790 119.800 -0.048 0.000 2.515 67 Q HA 0.002 4.345 4.340 0.004 0.000 0.212 67 Q C 1.076 177.032 176.000 -0.073 0.000 0.970 67 Q CA 0.403 56.167 55.803 -0.065 0.000 0.941 67 Q CB 0.294 28.996 28.738 -0.060 0.000 0.998 67 Q HN 0.576 8.846 8.270 -0.000 0.000 0.518 68 A N 0.062 122.841 122.820 -0.068 0.000 2.348 68 A HA 0.456 4.779 4.320 0.004 0.000 0.224 68 A C 1.030 178.550 177.584 -0.107 0.000 1.227 68 A CA 0.251 52.243 52.037 -0.075 0.000 0.885 68 A CB 0.099 19.069 19.000 -0.051 0.000 0.933 68 A HN 0.235 8.385 8.150 -0.000 0.000 0.506 69 A N 0.078 122.820 122.820 -0.130 0.000 2.492 69 A HA 0.339 4.661 4.320 0.004 0.000 0.236 69 A C 1.805 179.185 177.584 -0.341 0.000 1.078 69 A CA 0.650 52.561 52.037 -0.210 0.000 0.773 69 A CB -0.221 18.604 19.000 -0.292 0.000 1.023 69 A HN 0.862 9.012 8.150 -0.000 0.000 0.504 70 T N -0.093 114.167 114.554 -0.491 0.000 2.699 70 T HA -0.252 4.101 4.350 0.004 0.000 0.268 70 T C 1.472 175.731 174.700 -0.735 0.000 1.036 70 T CA 1.992 63.639 62.100 -0.756 0.000 1.147 70 T CB -0.922 67.152 68.868 -1.324 0.000 0.862 70 T HN 0.886 9.126 8.240 -0.000 0.000 0.446 71 I N -0.023 120.133 120.570 -0.690 0.000 3.291 71 I HA 0.202 4.374 4.170 0.004 0.000 0.279 71 I C 2.410 178.401 176.117 -0.210 0.000 1.294 71 I CA 0.826 61.902 61.300 -0.375 0.000 1.428 71 I CB -0.471 37.295 38.000 -0.390 0.000 1.070 71 I HN 0.197 8.407 8.210 -0.000 0.000 0.478 72 S N 0.530 116.094 115.700 -0.226 0.000 2.489 72 S HA -0.002 4.470 4.470 0.004 0.000 0.228 72 S C 1.187 175.733 174.600 -0.090 0.000 0.995 72 S CA 0.394 58.512 58.200 -0.137 0.000 0.934 72 S CB -0.235 62.884 63.200 -0.135 0.000 0.771 72 S HN 0.618 8.928 8.310 -0.000 0.000 0.522 73 S N -0.325 115.323 115.700 -0.087 0.000 2.525 73 S HA 0.571 5.044 4.470 0.004 0.000 0.278 73 S C 1.285 175.897 174.600 0.020 0.000 1.234 73 S CA -0.217 57.966 58.200 -0.029 0.000 1.058 73 S CB 1.189 64.376 63.200 -0.022 0.000 0.983 73 S HN 0.400 8.710 8.310 -0.000 0.000 0.495 74 G N 2.550 111.357 108.800 0.010 0.000 2.408 74 G HA2 -0.167 3.795 3.960 0.004 0.000 0.217 74 G HA3 -0.167 3.795 3.960 0.004 0.000 0.217 74 G C 1.607 176.520 174.900 0.022 0.000 1.150 74 G CA 0.908 46.016 45.100 0.013 0.000 0.776 74 G HN 0.976 9.267 8.290 -0.000 0.000 0.542 75 S N -0.211 115.507 115.700 0.031 0.000 2.442 75 S HA 0.048 4.521 4.470 0.004 0.000 0.236 75 S C 0.982 175.609 174.600 0.046 0.000 1.007 75 S CA -0.097 58.119 58.200 0.027 0.000 0.965 75 S CB -0.357 62.859 63.200 0.027 0.000 0.773 75 S HN 0.174 8.484 8.310 -0.000 0.000 0.504 76 F N 4.561 124.465 119.950 -0.078 0.000 2.468 76 F HA 0.338 4.869 4.527 0.006 0.000 0.356 76 F C 0.791 176.528 175.800 -0.104 0.000 1.167 76 F CA -1.206 56.733 58.000 -0.101 0.000 1.135 76 F CB 0.204 39.118 39.000 -0.144 0.000 1.197 76 F HN 0.033 8.333 8.300 -0.000 0.000 0.569 77 R N 4.840 125.044 120.500 -0.493 0.000 2.421 77 R HA 0.185 4.527 4.340 0.004 0.000 0.305 77 R C -0.297 175.719 176.300 -0.473 0.000 1.039 77 R CA 0.565 56.444 56.100 -0.369 0.000 1.003 77 R CB 0.283 30.423 30.300 -0.267 0.000 0.959 77 R HN 0.815 9.085 8.270 -0.000 0.000 0.427 78 T N -0.700 113.705 114.554 -0.250 0.000 2.907 78 T HA 0.265 4.618 4.350 0.004 0.000 0.290 78 T C 0.192 174.844 174.700 -0.080 0.000 1.066 78 T CA -0.940 61.054 62.100 -0.177 0.000 1.012 78 T CB 1.765 70.562 68.868 -0.118 0.000 1.184 78 T HN 0.491 8.731 8.240 -0.000 0.000 0.522 79 D N 0.014 120.387 120.400 -0.046 0.000 2.349 79 D HA 0.380 5.022 4.640 0.004 0.000 0.214 79 D C 1.031 177.401 176.300 0.117 0.000 1.063 79 D CA 0.702 54.719 54.000 0.027 0.000 0.847 79 D CB 0.482 41.297 40.800 0.025 0.000 0.933 79 D HN 1.052 9.422 8.370 -0.000 0.000 0.513 83 V N 6.427 126.382 119.914 0.069 0.000 2.328 83 V HA 0.573 4.696 4.120 0.004 0.000 0.278 83 V C -0.290 175.832 176.094 0.046 0.000 1.021 83 V CA -0.444 61.887 62.300 0.052 0.000 0.838 83 V CB 1.706 33.557 31.823 0.048 0.000 0.999 83 V HN 0.567 8.757 8.190 -0.000 0.000 0.447 84 I N 7.876 128.470 120.570 0.040 0.000 2.534 84 I HA 0.534 4.706 4.170 0.004 0.000 0.286 84 I C -2.513 173.623 176.117 0.032 0.000 1.094 84 I CA -1.974 59.346 61.300 0.034 0.000 1.055 84 I CB 3.100 41.119 38.000 0.031 0.000 1.225 84 I HN 0.466 8.676 8.210 -0.000 0.000 0.435 85 P HA 0.156 4.576 4.420 -0.000 0.000 0.276 85 P C -1.081 176.236 177.300 0.028 0.000 1.261 85 P CA -0.450 62.666 63.100 0.027 0.000 0.800 85 P CB 1.515 33.230 31.700 0.024 0.000 1.066 86 C N 2.065 121.377 119.300 0.019 0.000 2.271 86 C HA 0.457 4.919 4.460 0.004 0.000 0.323 86 C C 1.181 176.169 174.990 -0.003 0.000 1.245 86 C CA -0.088 58.941 59.018 0.017 0.000 1.548 86 C CB -1.108 26.644 27.740 0.019 0.000 2.214 86 C HN 0.727 8.957 8.230 -0.000 0.000 0.477 90 T N 2.448 117.028 114.554 0.043 0.000 2.708 90 T HA -0.039 4.313 4.350 0.004 0.000 0.266 90 T C 1.449 176.179 174.700 0.049 0.000 1.037 90 T CA 1.516 63.648 62.100 0.052 0.000 1.146 90 T CB -0.279 68.619 68.868 0.049 0.000 0.865 90 T HN 0.222 8.462 8.240 -0.000 0.000 0.435 91 L N 1.604 122.849 121.223 0.036 0.000 2.043 91 L HA -0.077 4.265 4.340 0.004 0.000 0.212 91 L C 2.599 179.499 176.870 0.051 0.000 1.075 91 L CA 2.390 57.252 54.840 0.037 0.000 0.752 91 L CB -1.637 40.437 42.059 0.024 0.000 0.891 91 L HN 0.268 8.498 8.230 -0.000 0.000 0.432 92 A N -0.544 122.312 122.820 0.059 0.000 1.898 92 A HA -0.061 4.262 4.320 0.004 0.000 0.216 92 A C 2.392 180.019 177.584 0.072 0.000 1.181 92 A CA 1.493 53.569 52.037 0.065 0.000 0.620 92 A CB -1.287 17.754 19.000 0.067 0.000 0.819 92 A HN 0.499 8.649 8.150 -0.000 0.000 0.442 93 G N 0.131 108.985 108.800 0.089 0.000 2.421 93 G HA2 -0.200 3.762 3.960 0.004 0.000 0.216 93 G HA3 -0.200 3.762 3.960 0.004 0.000 0.216 93 G C 1.532 176.493 174.900 0.102 0.000 1.171 93 G CA 1.166 46.342 45.100 0.127 0.000 0.775 93 G HN 0.476 8.766 8.290 -0.000 0.000 0.543 94 I N 0.074 120.687 120.570 0.071 0.000 2.179 94 I HA -0.157 4.015 4.170 0.004 0.000 0.242 94 I C 2.890 179.038 176.117 0.052 0.000 1.088 94 I CA 1.078 62.410 61.300 0.054 0.000 1.357 94 I CB -0.264 37.762 38.000 0.043 0.000 1.051 94 I HN 0.065 8.275 8.210 -0.000 0.000 0.409 95 R N 1.677 122.207 120.500 0.050 0.000 2.081 95 R HA -0.161 4.181 4.340 0.004 0.000 0.235 95 R C 2.164 178.492 176.300 0.046 0.000 1.131 95 R CA 2.004 58.130 56.100 0.043 0.000 0.960 95 R CB -0.453 29.872 30.300 0.040 0.000 0.856 95 R HN 0.382 8.652 8.270 -0.000 0.000 0.436 96 A N -0.638 122.217 122.820 0.059 0.000 2.066 96 A HA 0.093 4.416 4.320 0.004 0.000 0.218 96 A C 1.545 179.180 177.584 0.085 0.000 1.157 96 A CA 1.441 53.517 52.037 0.064 0.000 0.670 96 A CB -0.389 18.650 19.000 0.065 0.000 0.804 96 A HN 0.598 8.748 8.150 -0.000 0.000 0.453 97 G N -2.925 105.929 108.800 0.091 0.000 2.143 97 G HA2 -0.311 3.651 3.960 0.004 0.000 0.249 97 G HA3 -0.311 3.651 3.960 0.004 0.000 0.249 97 G C 0.080 175.054 174.900 0.123 0.000 0.981 97 G CA 0.317 45.467 45.100 0.084 0.000 0.665 97 G HN 0.768 9.058 8.290 -0.000 0.000 0.528 98 Y N 1.509 121.816 120.300 0.012 0.000 2.568 98 Y HA 0.519 5.072 4.550 0.006 0.000 0.338 98 Y C 1.065 176.973 175.900 0.013 0.000 1.245 98 Y CA -0.740 57.367 58.100 0.012 0.000 1.667 98 Y CB -0.172 38.296 38.460 0.014 0.000 1.568 98 Y HN 0.504 8.784 8.280 -0.000 0.000 0.471 99 A N 3.626 126.332 122.820 -0.190 0.000 3.063 99 A HA 0.098 4.421 4.320 0.004 0.000 0.263 99 A C 1.336 178.755 177.584 -0.274 0.000 1.736 99 A CA -0.041 51.898 52.037 -0.164 0.000 1.408 99 A CB -0.581 18.363 19.000 -0.093 0.000 1.108 99 A HN 0.744 8.894 8.150 -0.000 0.000 0.621 100 D N 1.215 121.396 120.400 -0.363 0.000 2.224 100 D HA 0.105 4.747 4.640 0.004 0.000 0.205 100 D C 1.053 177.260 176.300 -0.155 0.000 0.965 100 D CA 1.763 55.548 54.000 -0.359 0.000 0.852 100 D CB 0.275 40.879 40.800 -0.327 0.000 0.947 100 D HN 0.537 8.907 8.370 -0.000 0.000 0.494 101 G N -1.092 107.652 108.800 -0.095 0.000 3.105 101 G HA2 0.343 4.305 3.960 0.004 0.000 0.277 101 G HA3 0.343 4.305 3.960 0.004 0.000 0.277 101 G C 0.056 174.930 174.900 -0.044 0.000 1.375 101 G CA -0.414 44.657 45.100 -0.048 0.000 0.962 101 G HN 0.124 8.414 8.290 -0.000 0.000 0.541 102 L N 0.184 121.390 121.223 -0.028 0.000 2.109 102 L HA 0.039 4.382 4.340 0.004 0.000 0.207 102 L C 2.873 179.730 176.870 -0.022 0.000 1.086 102 L CA 1.590 56.408 54.840 -0.035 0.000 0.760 102 L CB -0.394 41.645 42.059 -0.032 0.000 0.910 102 L HN 0.292 8.522 8.230 -0.000 0.000 0.437 103 V N 0.034 119.949 119.914 0.003 0.000 2.282 103 V HA -0.278 3.845 4.120 0.004 0.000 0.249 103 V C 2.582 178.680 176.094 0.007 0.000 1.057 103 V CA 1.982 64.292 62.300 0.016 0.000 1.032 103 V CB -1.727 30.117 31.823 0.035 0.000 0.645 103 V HN 0.615 8.805 8.190 -0.000 0.000 0.447 104 G N -0.198 108.602 108.800 0.000 0.000 2.404 104 G HA2 -0.306 3.657 3.960 0.004 0.000 0.215 104 G HA3 -0.306 3.657 3.960 0.004 0.000 0.215 104 G C 1.656 176.544 174.900 -0.021 0.000 1.174 104 G CA 0.982 46.079 45.100 -0.005 0.000 0.780 104 G HN 0.434 8.724 8.290 -0.000 0.000 0.537 105 R N 1.262 121.738 120.500 -0.041 0.000 2.081 105 R HA 0.109 4.451 4.340 0.004 0.000 0.235 105 R C 2.714 178.989 176.300 -0.041 0.000 1.131 105 R CA 1.933 58.003 56.100 -0.049 0.000 0.960 105 R CB -0.997 29.264 30.300 -0.066 0.000 0.856 105 R HN 0.232 8.502 8.270 -0.000 0.000 0.436 106 A N 0.337 123.132 122.820 -0.043 0.000 1.902 106 A HA -0.048 4.274 4.320 0.004 0.000 0.217 106 A C 2.409 179.985 177.584 -0.014 0.000 1.181 106 A CA 1.917 53.930 52.037 -0.040 0.000 0.623 106 A CB -1.140 17.832 19.000 -0.045 0.000 0.818 106 A HN 0.513 8.663 8.150 -0.000 0.000 0.443 107 A N -0.269 122.551 122.820 -0.001 0.000 1.902 107 A HA -0.199 4.124 4.320 0.004 0.000 0.217 107 A C 1.855 179.446 177.584 0.010 0.000 1.181 107 A CA 2.152 54.197 52.037 0.014 0.000 0.623 107 A CB -0.745 18.268 19.000 0.022 0.000 0.818 107 A HN 0.520 8.670 8.150 -0.000 0.000 0.443 108 D N -0.847 119.555 120.400 0.002 0.000 2.144 108 D HA -0.100 4.542 4.640 0.004 0.000 0.199 108 D C 1.778 178.077 176.300 -0.001 0.000 0.984 108 D CA 1.318 55.319 54.000 0.002 0.000 0.834 108 D CB 0.025 40.822 40.800 -0.005 0.000 0.955 108 D HN 0.157 8.527 8.370 -0.000 0.000 0.465 109 V N -0.516 119.393 119.914 -0.008 0.000 2.323 109 V HA -0.162 3.960 4.120 0.004 0.000 0.244 109 V C 2.535 178.628 176.094 -0.001 0.000 1.041 109 V CA 0.912 63.207 62.300 -0.009 0.000 1.025 109 V CB -0.279 31.532 31.823 -0.019 0.000 0.656 109 V HN 0.122 8.312 8.190 -0.000 0.000 0.451 110 V N -0.027 119.890 119.914 0.005 0.000 2.282 110 V HA -0.302 3.820 4.120 0.004 0.000 0.249 110 V C 2.323 178.426 176.094 0.015 0.000 1.057 110 V CA 2.248 64.557 62.300 0.015 0.000 1.032 110 V CB -0.461 31.379 31.823 0.029 0.000 0.645 110 V HN 0.449 8.639 8.190 -0.000 0.000 0.447 111 L N 0.158 121.389 121.223 0.014 0.000 2.056 111 L HA -0.206 4.136 4.340 0.004 0.000 0.207 111 L C 2.640 179.514 176.870 0.007 0.000 1.078 111 L CA 2.214 57.061 54.840 0.012 0.000 0.749 111 L CB -0.697 41.370 42.059 0.013 0.000 0.901 111 L HN 0.460 8.690 8.230 -0.000 0.000 0.433 112 K N -0.497 119.906 120.400 0.005 0.000 2.148 112 K HA -0.142 4.181 4.320 0.004 0.000 0.204 112 K C 1.430 178.030 176.600 0.000 0.000 1.050 112 K CA 1.154 57.442 56.287 0.002 0.000 0.942 112 K CB -0.100 32.400 32.500 0.000 0.000 0.724 112 K HN 0.189 8.439 8.250 -0.000 0.000 0.446 113 E N 0.450 120.650 120.200 0.000 0.000 2.489 113 E HA 0.024 4.376 4.350 0.004 0.000 0.193 113 E C 0.888 177.488 176.600 -0.001 0.000 1.057 113 E CA 0.766 57.164 56.400 -0.002 0.000 0.866 113 E CB 0.409 30.107 29.700 -0.005 0.000 0.916 113 E HN 0.648 9.008 8.360 -0.000 0.000 0.500 114 G N 2.329 111.130 108.800 0.002 0.000 2.160 114 G HA2 -0.349 3.613 3.960 0.004 0.000 0.251 114 G HA3 -0.349 3.613 3.960 0.004 0.000 0.251 114 G C 0.251 175.156 174.900 0.007 0.000 1.008 114 G CA 0.511 45.613 45.100 0.003 0.000 0.724 114 G HN 0.216 8.506 8.290 -0.000 0.000 0.514 115 R N -0.380 120.130 120.500 0.016 0.000 2.583 115 R HA 0.539 4.881 4.340 0.004 0.000 0.268 115 R C 0.693 177.022 176.300 0.047 0.000 1.101 115 R CA -0.513 55.607 56.100 0.034 0.000 1.180 115 R CB 0.696 31.018 30.300 0.036 0.000 1.128 115 R HN 0.199 8.469 8.270 -0.000 0.000 0.568 116 K N 1.758 122.210 120.400 0.086 0.000 2.297 116 K HA 0.157 4.479 4.320 0.004 0.000 0.286 116 K C -1.146 175.533 176.600 0.132 0.000 1.053 116 K CA -0.366 55.960 56.287 0.066 0.000 0.940 116 K CB 0.544 33.041 32.500 -0.006 0.000 1.019 116 K HN 0.203 8.453 8.250 -0.000 0.000 0.475 117 L N 5.584 126.849 121.223 0.070 0.000 2.313 117 L HA 0.402 4.744 4.340 0.004 0.000 0.283 117 L C -1.477 175.433 176.870 0.068 0.000 1.013 117 L CA -0.521 54.375 54.840 0.093 0.000 0.816 117 L CB 1.837 43.931 42.059 0.057 0.000 1.236 117 L HN 0.373 8.603 8.230 -0.000 0.000 0.419 118 V N 6.244 126.233 119.914 0.125 0.000 2.444 118 V HA 0.487 4.609 4.120 0.004 0.000 0.294 118 V C -0.595 175.549 176.094 0.083 0.000 1.022 118 V CA -0.602 61.750 62.300 0.087 0.000 0.850 118 V CB 1.525 33.429 31.823 0.135 0.000 0.992 118 V HN 0.491 8.681 8.190 -0.000 0.000 0.426 119 L N 5.243 126.495 121.223 0.049 0.000 2.317 119 L HA 0.577 4.919 4.340 0.004 0.000 0.281 119 L C 0.074 176.964 176.870 0.033 0.000 1.024 119 L CA -0.247 54.618 54.840 0.042 0.000 0.810 119 L CB 2.055 44.133 42.059 0.031 0.000 1.240 119 L HN 0.425 8.655 8.230 -0.000 0.000 0.427 120 V N 5.235 125.168 119.914 0.031 0.000 2.204 120 V HA 0.273 4.396 4.120 0.004 0.000 0.264 120 V C -2.108 173.995 176.094 0.014 0.000 1.106 120 V CA -1.344 60.970 62.300 0.023 0.000 0.947 120 V CB 0.589 32.428 31.823 0.026 0.000 1.164 120 V HN 0.618 8.808 8.190 -0.000 0.000 0.461 121 P HA 0.218 4.638 4.420 -0.000 0.000 0.276 121 P C -0.495 176.795 177.300 -0.017 0.000 1.243 121 P CA -0.233 62.861 63.100 -0.009 0.000 0.768 121 P CB 1.161 32.856 31.700 -0.008 0.000 0.856 122 R N 3.180 123.660 120.500 -0.032 0.000 2.483 122 R HA 0.507 4.849 4.340 0.004 0.000 0.303 122 R C -0.773 175.488 176.300 -0.065 0.000 0.987 122 R CA -0.321 55.761 56.100 -0.031 0.000 0.881 122 R CB 1.201 31.494 30.300 -0.011 0.000 1.177 122 R HN 0.575 8.845 8.270 -0.000 0.000 0.451 126 L N 1.033 122.334 121.223 0.130 0.000 2.257 126 L HA 0.550 4.893 4.340 0.004 0.000 0.290 126 L C 0.921 177.897 176.870 0.176 0.000 1.044 126 L CA -0.391 54.592 54.840 0.239 0.000 0.810 126 L CB 1.247 43.391 42.059 0.142 0.000 1.193 126 L HN 0.603 8.833 8.230 -0.000 0.000 0.425 127 S N 1.101 116.888 115.700 0.144 0.000 2.655 127 S HA 0.187 4.659 4.470 0.004 0.000 0.265 127 S C 1.152 175.672 174.600 -0.133 0.000 1.240 127 S CA -0.387 57.721 58.200 -0.153 0.000 0.986 127 S CB 1.265 64.189 63.200 -0.460 0.000 0.985 127 S HN 0.602 8.912 8.310 -0.000 0.000 0.562 128 T N 1.292 115.774 114.554 -0.121 0.000 2.684 128 T HA -0.095 4.258 4.350 0.004 0.000 0.267 128 T C 1.737 176.383 174.700 -0.089 0.000 1.036 128 T CA 1.935 63.989 62.100 -0.077 0.000 1.148 128 T CB -0.708 68.122 68.868 -0.063 0.000 0.863 128 T HN 0.561 8.801 8.240 -0.000 0.000 0.436 129 I N 0.481 120.953 120.570 -0.163 0.000 2.151 129 I HA -0.263 3.909 4.170 0.004 0.000 0.243 129 I C 2.344 178.435 176.117 -0.042 0.000 1.080 129 I CA 1.745 62.970 61.300 -0.125 0.000 1.339 129 I CB -0.549 37.351 38.000 -0.167 0.000 1.039 129 I HN 0.456 8.666 8.210 -0.000 0.000 0.409 130 H N 0.377 119.448 119.070 0.001 0.000 2.352 130 H HA -0.141 4.418 4.556 0.004 0.000 0.299 130 H C 2.321 177.653 175.328 0.006 0.000 1.097 130 H CA 1.163 57.214 56.048 0.004 0.000 1.311 130 H CB -0.089 29.675 29.762 0.004 0.000 1.377 130 H HN 0.260 8.540 8.280 -0.000 0.000 0.504 131 L N 0.498 121.787 121.223 0.109 0.000 2.109 131 L HA -0.122 4.220 4.340 0.004 0.000 0.207 131 L C 2.383 179.277 176.870 0.040 0.000 1.086 131 L CA 0.950 55.828 54.840 0.064 0.000 0.760 131 L CB -0.265 41.820 42.059 0.043 0.000 0.910 131 L HN 0.331 8.561 8.230 -0.000 0.000 0.437 132 E N 0.520 120.735 120.200 0.026 0.000 2.049 132 E HA -0.182 4.171 4.350 0.004 0.000 0.198 132 E C 0.663 177.279 176.600 0.027 0.000 1.007 132 E CA 1.017 57.428 56.400 0.017 0.000 0.809 132 E CB -0.165 29.537 29.700 0.005 0.000 0.749 132 E HN 0.588 8.948 8.360 -0.000 0.000 0.450 136 A N 0.709 123.539 122.820 0.017 0.000 1.883 136 A HA -0.112 4.210 4.320 0.004 0.000 0.217 136 A C 2.039 179.632 177.584 0.015 0.000 1.186 136 A CA 2.400 54.446 52.037 0.015 0.000 0.624 136 A CB -0.859 18.151 19.000 0.017 0.000 0.822 136 A HN 0.458 8.608 8.150 -0.000 0.000 0.444 137 L N -0.856 120.378 121.223 0.018 0.000 2.056 137 L HA -0.145 4.198 4.340 0.004 0.000 0.207 137 L C 2.929 179.805 176.870 0.011 0.000 1.078 137 L CA 1.420 56.270 54.840 0.017 0.000 0.749 137 L CB -0.424 41.648 42.059 0.021 0.000 0.901 137 L HN 0.514 8.744 8.230 -0.000 0.000 0.433 138 S N -0.421 115.285 115.700 0.010 0.000 2.370 138 S HA -0.125 4.347 4.470 0.004 0.000 0.226 138 S C 1.375 175.976 174.600 0.001 0.000 1.033 138 S CA 0.747 58.950 58.200 0.004 0.000 1.011 138 S CB -0.011 63.193 63.200 0.006 0.000 0.852 138 S HN 0.242 8.552 8.310 -0.000 0.000 0.457 142 V N 2.446 122.354 119.914 -0.010 0.000 2.479 142 V HA 0.531 4.653 4.120 0.004 0.000 0.281 142 V C 1.204 177.290 176.094 -0.014 0.000 1.031 142 V CA 0.328 62.624 62.300 -0.006 0.000 1.038 142 V CB 0.488 32.316 31.823 0.008 0.000 0.981 142 V HN 0.562 8.752 8.190 -0.000 0.000 0.478 146 P HA 0.376 4.796 4.420 -0.000 0.000 0.272 146 P C -2.353 174.963 177.300 0.026 0.000 1.223 146 P CA -0.638 62.474 63.100 0.020 0.000 0.784 146 P CB 0.468 32.181 31.700 0.023 0.000 0.923 150 A N 1.167 123.667 122.820 -0.534 0.000 2.304 150 A HA 0.706 5.028 4.320 0.004 0.000 0.323 150 A C -0.375 176.716 177.584 -0.823 0.000 1.195 150 A CA -0.451 51.222 52.037 -0.608 0.000 0.826 150 A CB 0.193 18.600 19.000 -0.988 0.000 1.184 150 A HN 0.479 8.629 8.150 -0.000 0.000 0.496 151 F N 0.739 120.473 119.950 -0.360 0.000 2.678 151 F HA 0.095 4.625 4.527 0.004 0.000 0.305 151 F C 1.469 177.089 175.800 -0.301 0.000 1.090 151 F CA 0.156 58.000 58.000 -0.260 0.000 1.272 151 F CB -0.105 38.836 39.000 -0.099 0.000 1.060 151 F HN 0.839 9.139 8.300 -0.000 0.000 0.576 152 Y N -0.178 120.065 120.300 -0.095 0.000 2.373 152 Y HA -0.014 4.538 4.550 0.004 0.000 0.293 152 Y C 1.468 177.075 175.900 -0.488 0.000 1.129 152 Y CA 0.779 58.751 58.100 -0.214 0.000 1.226 152 Y CB -1.107 37.288 38.460 -0.109 0.000 1.000 152 Y HN 0.050 8.330 8.280 -0.000 0.000 0.549 153 N N 0.085 118.423 118.700 -0.604 0.000 2.276 153 N HA -0.058 4.685 4.740 0.004 0.000 0.212 153 N C -0.987 174.343 175.510 -0.302 0.000 1.127 153 N CA 0.137 52.948 53.050 -0.399 0.000 0.834 153 N CB -1.559 36.761 38.487 -0.280 0.000 1.014 153 N HN 0.598 8.978 8.380 -0.000 0.000 0.491 154 H N -0.650 118.379 119.070 -0.068 0.000 2.604 154 H HA -0.102 4.457 4.556 0.004 0.000 0.324 154 H C -2.122 173.169 175.328 -0.061 0.000 1.068 154 H CA 0.225 56.259 56.048 -0.023 0.000 1.091 154 H CB -1.712 28.057 29.762 0.011 0.000 1.611 154 H HN 0.474 8.754 8.280 -0.000 0.000 0.387 155 P HA 0.076 4.496 4.420 -0.000 0.000 0.274 155 P C 0.224 177.514 177.300 -0.018 0.000 1.237 155 P CA -0.118 62.929 63.100 -0.088 0.000 0.793 155 P CB 1.540 33.102 31.700 -0.229 0.000 0.977 156 E N -0.576 119.614 120.200 -0.016 0.000 2.399 156 E HA 0.054 4.407 4.350 0.004 0.000 0.206 156 E C 0.408 177.008 176.600 -0.000 0.000 0.812 156 E CA 0.356 56.760 56.400 0.007 0.000 1.138 156 E CB 0.447 30.153 29.700 0.010 0.000 1.140 156 E HN 0.615 8.975 8.360 -0.000 0.000 0.536 157 T N -2.097 112.448 114.554 -0.014 0.000 2.940 157 T HA 0.299 4.651 4.350 0.004 0.000 0.288 157 T C 1.267 175.957 174.700 -0.016 0.000 1.045 157 T CA -0.750 61.345 62.100 -0.009 0.000 1.018 157 T CB 1.768 70.633 68.868 -0.006 0.000 1.151 157 T HN -0.213 8.027 8.240 -0.000 0.000 0.529 158 V N 1.192 121.104 119.914 -0.004 0.000 2.332 158 V HA -0.171 3.951 4.120 0.004 0.000 0.248 158 V C 2.327 178.425 176.094 0.007 0.000 1.055 158 V CA 2.175 64.474 62.300 -0.001 0.000 1.038 158 V CB -0.789 31.041 31.823 0.011 0.000 0.651 158 V HN 0.876 9.066 8.190 -0.000 0.000 0.450 159 D N -0.136 120.273 120.400 0.015 0.000 2.178 159 D HA -0.161 4.481 4.640 0.004 0.000 0.201 159 D C 1.869 178.196 176.300 0.046 0.000 0.980 159 D CA 1.322 55.342 54.000 0.033 0.000 0.842 159 D CB -0.320 40.495 40.800 0.024 0.000 0.948 159 D HN 0.463 8.833 8.370 -0.000 0.000 0.472 160 D N 0.463 120.868 120.400 0.008 0.000 2.117 160 D HA -0.074 4.569 4.640 0.004 0.000 0.197 160 D C 2.361 178.674 176.300 0.021 0.000 0.987 160 D CA 0.399 54.400 54.000 0.002 0.000 0.829 160 D CB -0.164 40.607 40.800 -0.048 0.000 0.961 160 D HN 0.272 8.642 8.370 -0.000 0.000 0.460 161 I N 0.534 121.082 120.570 -0.036 0.000 2.202 161 I HA -0.221 3.952 4.170 0.004 0.000 0.242 161 I C 2.507 178.639 176.117 0.026 0.000 1.091 161 I CA 0.525 61.788 61.300 -0.061 0.000 1.368 161 I CB -0.103 37.828 38.000 -0.114 0.000 1.058 161 I HN -0.140 8.070 8.210 -0.000 0.000 0.410 162 V N 0.707 120.644 119.914 0.039 0.000 2.252 162 V HA -0.383 3.739 4.120 0.004 0.000 0.249 162 V C 2.563 178.701 176.094 0.073 0.000 1.056 162 V CA 2.422 64.753 62.300 0.052 0.000 1.022 162 V CB -1.000 30.856 31.823 0.055 0.000 0.641 162 V HN 0.554 8.744 8.190 -0.000 0.000 0.445 163 H N -0.493 118.588 119.070 0.019 0.000 2.352 163 H HA -0.271 4.287 4.556 0.004 0.000 0.299 163 H C 2.400 177.745 175.328 0.029 0.000 1.097 163 H CA 2.582 58.643 56.048 0.021 0.000 1.311 163 H CB -0.151 29.624 29.762 0.021 0.000 1.377 163 H HN 0.669 8.949 8.280 -0.000 0.000 0.504 164 H N 0.163 119.225 119.070 -0.015 0.000 2.321 164 H HA -0.072 4.486 4.556 0.004 0.000 0.300 164 H C 2.484 177.750 175.328 -0.103 0.000 1.087 164 H CA 2.119 58.123 56.048 -0.074 0.000 1.319 164 H CB -0.204 29.520 29.762 -0.064 0.000 1.379 164 H HN 0.117 8.397 8.280 -0.000 0.000 0.501 165 V N -0.231 119.663 119.914 -0.032 0.000 2.287 165 V HA -0.267 3.855 4.120 0.004 0.000 0.248 165 V C 2.591 178.615 176.094 -0.116 0.000 1.053 165 V CA 1.630 63.892 62.300 -0.064 0.000 1.027 165 V CB -0.718 31.106 31.823 0.002 0.000 0.646 165 V HN 0.339 8.529 8.190 -0.000 0.000 0.447 166 V N 0.285 120.128 119.914 -0.118 0.000 2.287 166 V HA -0.294 3.828 4.120 0.004 0.000 0.248 166 V C 2.716 178.713 176.094 -0.161 0.000 1.053 166 V CA 2.180 64.410 62.300 -0.117 0.000 1.027 166 V CB -1.123 30.636 31.823 -0.107 0.000 0.646 166 V HN 0.577 8.767 8.190 -0.000 0.000 0.447 167 A N -0.275 122.377 122.820 -0.280 0.000 1.933 167 A HA -0.186 4.137 4.320 0.004 0.000 0.218 167 A C 2.347 179.820 177.584 -0.185 0.000 1.175 167 A CA 1.436 53.318 52.037 -0.259 0.000 0.628 167 A CB -0.402 18.383 19.000 -0.359 0.000 0.814 167 A HN 0.455 8.605 8.150 -0.000 0.000 0.444 168 R N -0.538 119.822 120.500 -0.233 0.000 2.115 168 R HA -0.022 4.320 4.340 0.004 0.000 0.226 168 R C 2.082 178.333 176.300 -0.080 0.000 1.100 168 R CA 1.261 57.261 56.100 -0.168 0.000 0.980 168 R CB -0.920 29.250 30.300 -0.215 0.000 0.875 168 R HN 0.437 8.707 8.270 -0.000 0.000 0.445 169 V N 1.674 121.554 119.914 -0.057 0.000 2.261 169 V HA -0.236 3.886 4.120 0.004 0.000 0.246 169 V C 2.430 178.570 176.094 0.076 0.000 1.047 169 V CA 1.465 63.773 62.300 0.013 0.000 1.015 169 V CB -0.519 31.319 31.823 0.024 0.000 0.642 169 V HN 0.103 8.293 8.190 -0.000 0.000 0.446 170 L N 0.395 121.646 121.223 0.047 0.000 2.051 170 L HA -0.248 4.094 4.340 0.004 0.000 0.214 170 L C 2.233 179.163 176.870 0.100 0.000 1.076 170 L CA 2.231 57.123 54.840 0.087 0.000 0.758 170 L CB -1.174 40.891 42.059 0.010 0.000 0.890 170 L HN 0.403 8.633 8.230 -0.000 0.000 0.433 171 D N -1.337 119.073 120.400 0.017 0.000 2.228 171 D HA -0.199 4.444 4.640 0.004 0.000 0.203 171 D C 2.073 178.353 176.300 -0.032 0.000 0.988 171 D CA 0.685 54.680 54.000 -0.008 0.000 0.864 171 D CB 0.126 40.901 40.800 -0.042 0.000 0.928 171 D HN 0.338 8.708 8.370 -0.000 0.000 0.469 172 Q N -1.032 118.729 119.800 -0.064 0.000 2.226 172 Q HA -0.111 4.231 4.340 0.004 0.000 0.204 172 Q C 1.041 176.777 176.000 -0.440 0.000 0.975 172 Q CA 0.779 56.425 55.803 -0.263 0.000 0.866 172 Q CB -0.188 28.333 28.738 -0.362 0.000 0.915 172 Q HN 0.461 8.731 8.270 -0.000 0.000 0.440 173 F N -0.541 119.399 119.950 -0.016 0.000 2.684 173 F HA 0.334 4.864 4.527 0.005 0.000 0.298 173 F C 1.115 176.908 175.800 -0.012 0.000 1.120 173 F CA -0.031 57.962 58.000 -0.012 0.000 1.332 173 F CB 0.451 39.446 39.000 -0.008 0.000 0.986 173 F HN 0.026 8.326 8.300 -0.000 0.000 0.524 174 G N 1.740 110.587 108.800 0.080 0.000 2.356 174 G HA2 -0.290 3.673 3.960 0.004 0.000 0.296 174 G HA3 -0.290 3.673 3.960 0.004 0.000 0.296 174 G C -0.257 174.681 174.900 0.063 0.000 1.022 174 G CA 0.075 45.205 45.100 0.050 0.000 0.961 174 G HN 0.373 8.663 8.290 -0.000 0.000 0.510 175 L N -1.364 119.903 121.223 0.073 0.000 2.333 175 L HA 0.810 5.152 4.340 0.004 0.000 0.269 175 L C 0.384 177.270 176.870 0.027 0.000 1.010 175 L CA -1.248 53.624 54.840 0.054 0.000 0.818 175 L CB 1.772 43.871 42.059 0.066 0.000 1.306 175 L HN 0.171 8.401 8.230 -0.000 0.000 0.430 176 E N 0.000 120.211 120.200 0.018 0.000 2.725 176 E HA 0.000 4.352 4.350 0.004 0.000 0.291 176 E CA 0.000 56.406 56.400 0.010 0.000 0.976 176 E CB 0.000 29.712 29.700 0.020 0.000 0.812 176 E HN 0.000 8.360 8.360 -0.000 0.000 0.440