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 2azh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSFNANLDTL YRQVIMDHYK NPRNKGVLND SIVVDMNNPT CGDRIRLTMK DATA SEQUENCE LDGDIVEDAK FEGEGCSISM ASASMMTQAI KGKDIETALS MSKIFSDMMQ DATA SEQUENCE GKEYDDSIDL GDIEALQGVS KFPARIKCAT LSWKALEKGV AKEEGGN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.560 4.480 0.133 0.000 0.227 1 M C 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.398 55.300 0.163 0.000 0.988 1 M CB 0.000 32.800 32.600 0.334 0.000 1.302 2 S N 4.449 120.078 115.700 -0.118 0.000 3.983 2 S HA 0.299 4.688 4.470 -0.134 0.000 0.194 2 S C -1.391 172.862 174.600 -0.579 0.000 1.464 2 S CA 0.382 58.405 58.200 -0.295 0.000 1.021 2 S CB -1.067 61.936 63.200 -0.328 0.000 1.424 2 S HN 0.322 8.549 8.310 -0.138 0.000 0.473 3 F N 0.635 120.612 119.950 0.045 0.000 2.675 3 F HA 0.225 4.804 4.527 0.087 0.000 0.324 3 F C 0.568 176.402 175.800 0.056 0.000 1.106 3 F CA -0.836 57.204 58.000 0.067 0.000 0.970 3 F CB 1.230 40.269 39.000 0.065 0.000 1.385 3 F HN -0.617 7.693 8.300 0.132 0.069 0.489 4 N N 1.074 119.953 118.700 0.298 0.000 2.354 4 N HA -0.098 4.717 4.740 0.126 0.000 0.179 4 N C 0.690 176.280 175.510 0.134 0.000 1.021 4 N CA 0.790 53.943 53.050 0.171 0.000 0.887 4 N CB 0.046 38.629 38.487 0.160 0.000 0.974 4 N HN 0.259 8.879 8.380 0.400 0.000 0.437 5 A N -2.348 120.560 122.820 0.147 0.000 4.414 5 A HA -0.301 4.050 4.320 0.053 0.000 0.259 5 A C -0.611 177.000 177.584 0.045 0.000 0.774 5 A CA 1.197 53.279 52.037 0.075 0.000 1.184 5 A CB -2.120 16.919 19.000 0.065 0.000 1.070 5 A HN 0.308 8.555 8.150 0.210 0.029 0.747 6 N N 0.510 119.245 118.700 0.057 0.000 2.484 6 N HA -0.312 4.442 4.740 0.023 0.000 0.295 6 N C -1.021 174.515 175.510 0.044 0.000 1.240 6 N CA 0.801 53.876 53.050 0.041 0.000 1.085 6 N CB -0.687 37.828 38.487 0.047 0.000 1.465 6 N HN -0.296 7.967 8.380 0.077 0.164 0.496 7 L N 1.979 123.226 121.223 0.041 0.000 1.998 7 L HA 0.119 4.505 4.340 0.077 0.000 0.230 7 L C -1.362 175.593 176.870 0.141 0.000 1.211 7 L CA 2.137 57.032 54.840 0.092 0.000 1.390 7 L CB 1.273 43.378 42.059 0.077 0.000 2.641 7 L HN 0.170 8.389 8.230 0.020 0.023 0.506 8 D N 1.280 121.706 120.400 0.043 0.000 2.137 8 D HA -0.445 4.058 4.640 -0.227 0.000 0.189 8 D C 1.453 177.456 176.300 -0.495 0.000 0.998 8 D CA 4.554 58.422 54.000 -0.221 0.000 0.839 8 D CB 0.279 41.005 40.800 -0.124 0.000 0.962 8 D HN -0.023 8.371 8.370 0.041 0.000 0.446 9 T N -0.423 113.986 114.554 -0.241 0.000 2.759 9 T HA -0.314 3.888 4.350 -0.246 0.000 0.269 9 T C 1.906 176.501 174.700 -0.175 0.000 1.042 9 T CA 4.053 66.031 62.100 -0.205 0.000 1.140 9 T CB -0.759 68.045 68.868 -0.107 0.000 0.864 9 T HN 0.042 8.194 8.240 -0.146 0.000 0.455 10 L N 1.572 122.733 121.223 -0.102 0.000 1.989 10 L HA -0.281 4.040 4.340 -0.032 0.000 0.211 10 L C 2.357 179.228 176.870 0.001 0.000 1.071 10 L CA 3.988 58.811 54.840 -0.028 0.000 0.749 10 L CB -0.530 41.543 42.059 0.023 0.000 0.890 10 L HN -0.245 7.847 8.230 -0.083 0.088 0.431 11 Y N -4.794 115.486 120.300 -0.033 0.000 2.517 11 Y HA -0.111 4.423 4.550 -0.027 0.000 0.281 11 Y C 1.373 177.260 175.900 -0.022 0.000 1.125 11 Y CA 0.300 58.381 58.100 -0.031 0.000 1.283 11 Y CB -0.622 37.812 38.460 -0.043 0.000 1.042 11 Y HN 0.340 8.625 8.280 0.008 0.000 0.547 12 R N 2.479 122.666 120.500 -0.521 0.000 2.070 12 R HA -0.397 3.732 4.340 -0.351 0.000 0.233 12 R C 1.857 178.078 176.300 -0.131 0.000 1.137 12 R CA 2.768 58.645 56.100 -0.372 0.000 0.945 12 R CB -0.639 29.428 30.300 -0.388 0.000 0.845 12 R HN 0.361 8.019 8.270 -0.654 0.219 0.430 13 Q N -1.122 118.619 119.800 -0.098 0.000 2.226 13 Q HA -0.239 4.084 4.340 -0.028 0.000 0.204 13 Q C 2.433 178.444 176.000 0.018 0.000 0.975 13 Q CA 3.078 58.862 55.803 -0.032 0.000 0.866 13 Q CB -0.229 28.492 28.738 -0.029 0.000 0.915 13 Q HN -0.037 8.154 8.270 -0.132 0.000 0.440 14 V N 0.813 120.746 119.914 0.032 0.000 2.283 14 V HA -0.372 3.785 4.120 0.061 0.000 0.243 14 V C 1.851 178.017 176.094 0.119 0.000 1.039 14 V CA 3.963 66.306 62.300 0.071 0.000 1.016 14 V CB -0.233 31.638 31.823 0.079 0.000 0.650 14 V HN -0.592 7.527 8.190 0.005 0.074 0.449 15 I N -0.498 120.154 120.570 0.137 0.000 2.676 15 I HA -0.370 3.935 4.170 0.226 0.000 0.259 15 I C 1.479 177.708 176.117 0.187 0.000 1.194 15 I CA 2.804 64.215 61.300 0.186 0.000 1.473 15 I CB -0.072 38.039 38.000 0.186 0.000 1.096 15 I HN 0.356 8.527 8.210 0.127 0.115 0.443 16 M N -0.736 118.927 119.600 0.106 0.000 2.248 16 M HA -0.241 4.284 4.480 0.074 0.000 0.265 16 M C 1.717 178.100 176.300 0.139 0.000 1.079 16 M CA 2.327 57.677 55.300 0.083 0.000 1.150 16 M CB -0.334 32.268 32.600 0.002 0.000 1.366 16 M HN -0.189 8.010 8.290 0.069 0.133 0.433 17 D N -0.699 119.772 120.400 0.118 0.000 2.178 17 D HA -0.279 4.418 4.640 0.094 0.000 0.202 17 D C 2.347 178.737 176.300 0.150 0.000 0.974 17 D CA 3.273 57.341 54.000 0.113 0.000 0.841 17 D CB 0.411 41.262 40.800 0.085 0.000 0.953 17 D HN 0.100 8.414 8.370 0.099 0.116 0.478 18 H N -1.090 118.037 119.070 0.096 0.000 2.524 18 H HA -0.128 4.771 4.556 0.083 -0.294 0.282 18 H C 0.684 176.097 175.328 0.141 0.000 1.016 18 H CA 1.706 57.815 56.048 0.102 0.000 1.270 18 H CB 0.168 29.977 29.762 0.079 0.000 1.394 18 H HN -0.576 7.852 8.280 0.262 0.010 0.568 19 Y N -1.422 118.860 120.300 -0.030 0.000 2.200 19 Y HA -0.362 4.129 4.550 -0.098 0.000 0.290 19 Y C 0.711 176.556 175.900 -0.092 0.000 1.137 19 Y CA 2.680 60.740 58.100 -0.066 0.000 1.163 19 Y CB 0.219 38.678 38.460 -0.001 0.000 0.988 19 Y HN -0.942 7.336 8.280 0.286 0.174 0.518 20 K N -3.889 116.529 120.400 0.030 0.000 2.173 20 K HA -0.338 3.959 4.320 -0.038 0.000 0.207 20 K C 0.465 176.992 176.600 -0.123 0.000 1.046 20 K CA 2.079 58.343 56.287 -0.037 0.000 0.929 20 K CB -0.254 32.260 32.500 0.025 0.000 0.720 20 K HN -0.678 7.667 8.250 0.159 0.000 0.453 21 N N -1.515 117.080 118.700 -0.175 0.000 2.366 21 N HA 0.154 4.836 4.740 -0.097 0.000 0.277 21 N C -2.264 173.078 175.510 -0.279 0.000 1.275 21 N CA -1.070 51.866 53.050 -0.190 0.000 0.964 21 N CB 0.055 38.442 38.487 -0.167 0.000 1.167 21 N HN -0.705 7.401 8.380 -0.177 0.168 0.568 22 P HA -0.050 4.268 4.420 -0.170 0.000 0.270 22 P C -1.007 176.185 177.300 -0.181 0.000 1.227 22 P CA 0.198 63.201 63.100 -0.161 0.000 0.788 22 P CB 0.532 32.171 31.700 -0.102 0.000 0.926 23 R N -0.890 119.569 120.500 -0.069 0.000 2.221 23 R HA -0.011 4.348 4.340 0.032 0.000 0.157 23 R C 0.076 176.575 176.300 0.332 0.000 0.876 23 R CA 0.382 56.528 56.100 0.077 0.000 1.500 23 R CB 1.237 31.554 30.300 0.029 0.000 1.353 23 R HN 0.151 8.373 8.270 -0.079 0.000 0.598 24 N N -0.177 118.677 118.700 0.258 0.000 2.699 24 N HA 0.135 5.165 4.740 0.482 0.000 0.317 24 N C -1.291 174.300 175.510 0.136 0.000 1.661 24 N CA -0.691 52.533 53.050 0.291 0.000 0.979 24 N CB -0.374 38.256 38.487 0.239 0.000 1.329 24 N HN 0.138 8.620 8.380 0.169 0.000 0.497 25 K N 0.140 120.565 120.400 0.042 0.000 2.814 25 K HA 0.163 4.487 4.320 0.007 0.000 0.205 25 K C -1.450 175.095 176.600 -0.093 0.000 1.093 25 K CA -0.614 55.665 56.287 -0.014 0.000 1.035 25 K CB 1.230 33.725 32.500 -0.008 0.000 1.220 25 K HN -0.714 7.485 8.250 0.017 0.062 0.576 26 G N 0.410 109.133 108.800 -0.128 0.000 2.766 26 G HA2 0.269 4.148 3.960 -0.135 0.000 0.297 26 G HA3 0.269 4.049 3.960 -0.300 0.000 0.297 26 G C -3.359 171.468 174.900 -0.122 0.000 1.431 26 G CA 0.041 45.033 45.100 -0.179 0.000 1.042 26 G HN -0.899 7.259 8.290 -0.081 0.084 0.542 27 V N -3.560 116.302 119.914 -0.087 0.000 2.924 27 V HA 0.699 4.793 4.120 -0.043 0.000 0.300 27 V C -2.102 173.965 176.094 -0.045 0.000 1.227 27 V CA -2.189 60.081 62.300 -0.050 0.000 0.954 27 V CB 3.449 35.255 31.823 -0.029 0.000 1.055 27 V HN -0.070 8.066 8.190 -0.090 0.000 0.429 28 L N 0.988 122.191 121.223 -0.033 0.000 2.397 28 L HA 0.618 4.941 4.340 -0.027 0.000 0.251 28 L C -1.785 175.074 176.870 -0.018 0.000 1.064 28 L CA -1.568 53.255 54.840 -0.027 0.000 0.859 28 L CB 2.759 44.800 42.059 -0.030 0.000 1.468 28 L HN 0.251 8.465 8.230 -0.027 0.000 0.411 29 N N -2.623 116.067 118.700 -0.016 0.000 2.588 29 N HA 0.060 4.792 4.740 -0.012 0.000 0.298 29 N C -1.029 174.474 175.510 -0.012 0.000 1.718 29 N CA -0.568 52.474 53.050 -0.013 0.000 0.888 29 N CB -0.193 38.287 38.487 -0.013 0.000 1.389 29 N HN -0.081 8.289 8.380 -0.018 0.000 0.491 30 D N 0.132 120.525 120.400 -0.011 0.000 2.355 30 D HA -0.066 4.568 4.640 -0.010 0.000 0.218 30 D C -0.305 175.990 176.300 -0.008 0.000 1.004 30 D CA 0.917 54.911 54.000 -0.010 0.000 0.880 30 D CB 0.443 41.237 40.800 -0.010 0.000 0.911 30 D HN 0.443 8.806 8.370 -0.012 0.000 0.528 31 S N -3.000 112.695 115.700 -0.008 0.000 5.452 31 S HA 0.167 4.633 4.470 -0.008 0.000 0.133 31 S C -1.366 173.228 174.600 -0.010 0.000 1.088 31 S CA 0.393 58.588 58.200 -0.008 0.000 1.304 31 S CB 2.416 65.612 63.200 -0.006 0.000 2.087 31 S HN -0.113 8.118 8.310 -0.009 0.074 0.718 32 I N -1.437 119.127 120.570 -0.010 0.000 2.608 32 I HA 0.347 4.508 4.170 -0.014 0.000 0.295 32 I C -2.008 174.101 176.117 -0.012 0.000 1.049 32 I CA -0.746 60.546 61.300 -0.013 0.000 1.063 32 I CB 2.932 40.922 38.000 -0.018 0.000 1.248 32 I HN -0.543 7.662 8.210 -0.008 0.000 0.424 33 V N 4.068 123.973 119.914 -0.014 0.000 2.349 33 V HA 0.200 4.315 4.120 -0.008 0.000 0.284 33 V C -1.057 175.028 176.094 -0.016 0.000 1.014 33 V CA -1.095 61.198 62.300 -0.012 0.000 0.826 33 V CB 0.339 32.155 31.823 -0.011 0.000 1.009 33 V HN 0.279 8.460 8.190 -0.015 0.000 0.431 34 V N 9.084 128.988 119.914 -0.016 0.000 2.370 34 V HA 0.051 4.153 4.120 -0.030 0.000 0.279 34 V C -1.748 174.335 176.094 -0.019 0.000 1.029 34 V CA -0.852 61.433 62.300 -0.026 0.000 0.870 34 V CB 1.170 32.969 31.823 -0.040 0.000 0.984 34 V HN 0.874 8.953 8.190 -0.009 0.106 0.451 35 D N 5.526 125.913 120.400 -0.021 0.000 2.646 35 D HA 0.366 5.165 4.640 -0.010 -0.166 0.245 35 D C -1.774 174.513 176.300 -0.021 0.000 1.099 35 D CA -1.881 52.109 54.000 -0.015 0.000 0.849 35 D CB 3.280 44.074 40.800 -0.010 0.000 1.448 35 D HN 0.168 8.522 8.370 -0.025 0.000 0.489 36 M N 2.104 121.693 119.600 -0.019 0.000 2.277 36 M HA 0.338 4.806 4.480 -0.020 0.000 0.282 36 M C -3.057 173.235 176.300 -0.012 0.000 1.074 36 M CA -0.312 54.975 55.300 -0.021 0.000 0.954 36 M CB 3.940 36.520 32.600 -0.034 0.000 1.672 36 M HN 0.568 8.850 8.290 -0.013 0.000 0.471 37 N N 4.400 123.094 118.700 -0.009 0.000 2.240 37 N HA 0.360 5.237 4.740 -0.005 -0.140 0.302 37 N C -1.549 173.960 175.510 -0.003 0.000 1.106 37 N CA -1.785 51.262 53.050 -0.005 0.000 0.778 37 N CB 2.440 40.925 38.487 -0.003 0.000 1.431 37 N HN 0.145 8.519 8.380 -0.010 0.000 0.479 38 N N 0.751 119.450 118.700 -0.002 0.000 2.609 38 N HA 0.402 5.143 4.740 0.003 0.000 0.234 38 N C -1.480 174.030 175.510 0.000 0.000 1.001 38 N CA -2.880 50.170 53.050 0.001 0.000 0.926 38 N CB 1.695 40.182 38.487 -0.000 0.000 1.130 38 N HN 0.834 9.079 8.380 -0.003 0.132 0.510 39 P HA 0.064 4.485 4.420 0.001 0.000 0.221 39 P C -0.442 176.860 177.300 0.003 0.000 1.145 39 P CA 1.991 65.092 63.100 0.002 0.000 0.795 39 P CB -0.032 31.670 31.700 0.003 0.000 0.775 40 T N -1.893 112.664 114.554 0.004 0.000 2.833 40 T HA -0.206 4.148 4.350 0.006 0.000 0.269 40 T C 0.464 175.165 174.700 0.002 0.000 1.054 40 T CA 3.024 65.126 62.100 0.005 0.000 1.135 40 T CB 0.156 69.029 68.868 0.008 0.000 0.869 40 T HN 0.049 8.280 8.240 0.005 0.011 0.466 41 C N -2.353 116.946 119.300 -0.002 0.000 2.341 41 C HA 0.322 4.779 4.460 -0.006 0.000 0.372 41 C C 1.202 176.189 174.990 -0.005 0.000 1.430 41 C CA -0.395 58.620 59.018 -0.006 0.000 2.316 41 C CB 3.193 30.925 27.740 -0.013 0.000 2.416 41 C HN -0.127 8.170 8.230 -0.001 -0.068 0.583 42 G N -0.387 108.411 108.800 -0.004 0.000 2.260 42 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.179 42 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.179 42 G C -1.107 173.790 174.900 -0.004 0.000 1.002 42 G CA -0.392 44.706 45.100 -0.003 0.000 0.677 42 G HN 0.243 8.531 8.290 -0.003 0.000 0.486 43 D N 3.448 123.843 120.400 -0.008 0.000 2.434 43 D HA -0.204 4.593 4.640 -0.012 -0.163 0.252 43 D C -1.458 174.839 176.300 -0.005 0.000 1.185 43 D CA 1.641 55.634 54.000 -0.010 0.000 0.886 43 D CB 0.028 40.819 40.800 -0.015 0.000 1.148 43 D HN -0.486 7.813 8.370 -0.009 0.066 0.483 44 R N 4.895 125.394 120.500 -0.002 0.000 2.566 44 R HA 0.831 5.355 4.340 -0.002 -0.186 0.271 44 R C -2.651 173.653 176.300 0.007 0.000 1.071 44 R CA -0.885 55.216 56.100 0.001 0.000 0.915 44 R CB 4.141 34.443 30.300 0.004 0.000 1.228 44 R HN 1.153 9.310 8.270 0.000 0.113 0.449 45 I N -0.729 119.844 120.570 0.005 0.000 2.769 45 I HA 1.087 5.488 4.170 0.032 -0.211 0.298 45 I C -2.376 173.752 176.117 0.018 0.000 1.128 45 I CA -2.290 59.020 61.300 0.017 0.000 1.031 45 I CB 4.487 42.489 38.000 0.003 0.000 1.235 45 I HN 1.024 9.234 8.210 -0.001 0.000 0.423 46 R N 2.889 123.413 120.500 0.040 0.000 2.422 46 R HA 0.691 5.244 4.340 0.014 -0.204 0.307 46 R C -1.283 175.055 176.300 0.063 0.000 1.004 46 R CA -1.741 54.379 56.100 0.033 0.000 0.882 46 R CB 2.472 32.786 30.300 0.023 0.000 1.164 46 R HN 1.008 9.196 8.270 0.063 0.120 0.489 47 L N 8.161 129.410 121.223 0.044 0.000 2.334 47 L HA 0.332 4.751 4.340 0.133 0.000 0.286 47 L C -1.540 175.352 176.870 0.037 0.000 1.108 47 L CA -0.823 54.054 54.840 0.063 0.000 0.875 47 L CB 0.398 42.468 42.059 0.019 0.000 1.246 47 L HN 0.477 8.716 8.230 0.015 0.000 0.439 48 T N 5.253 119.832 114.554 0.043 0.000 2.749 48 T HA 0.524 5.020 4.350 0.006 -0.142 0.287 48 T C -0.628 174.084 174.700 0.020 0.000 0.970 48 T CA -1.478 60.632 62.100 0.015 0.000 0.980 48 T CB 1.278 70.145 68.868 -0.002 0.000 0.924 48 T HN 0.874 9.153 8.240 0.065 0.000 0.456 49 M N 5.489 125.096 119.600 0.012 0.000 2.872 49 M HA 0.404 4.990 4.480 0.028 -0.089 0.290 49 M C -1.275 175.028 176.300 0.005 0.000 1.180 49 M CA -0.850 54.459 55.300 0.015 0.000 0.839 49 M CB 4.763 37.370 32.600 0.010 0.000 1.667 49 M HN 0.849 9.141 8.290 0.003 0.000 0.512 50 K N 1.703 122.107 120.400 0.007 0.000 2.764 50 K HA 0.325 4.644 4.320 -0.002 0.000 0.239 50 K C -2.561 174.042 176.600 0.004 0.000 1.048 50 K CA -0.219 56.069 56.287 0.002 0.000 1.057 50 K CB 1.441 33.942 32.500 0.001 0.000 1.251 50 K HN 0.287 8.545 8.250 0.012 0.000 0.524 51 L N 3.789 125.012 121.223 0.001 0.000 2.353 51 L HA 0.656 5.143 4.340 0.004 -0.145 0.270 51 L C -0.172 176.698 176.870 -0.001 0.000 1.003 51 L CA -0.752 54.089 54.840 0.001 0.000 0.862 51 L CB 0.938 42.996 42.059 -0.001 0.000 1.221 51 L HN 0.225 8.454 8.230 -0.002 0.000 0.430 52 D N 4.022 124.422 120.400 0.001 0.000 3.057 52 D HA 0.090 4.729 4.640 -0.002 0.000 0.246 52 D C -0.200 176.100 176.300 0.000 0.000 1.238 52 D CA 0.445 54.445 54.000 -0.000 0.000 0.949 52 D CB -0.873 39.927 40.800 -0.000 0.000 1.086 52 D HN 0.449 8.820 8.370 0.002 0.000 0.487 53 G N 0.589 109.389 108.800 -0.000 0.000 1.701 53 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.057 53 G HA3 -0.117 3.843 3.960 0.001 0.000 0.057 53 G C -1.415 173.485 174.900 -0.000 0.000 1.314 53 G CA 0.147 45.247 45.100 -0.000 0.000 1.162 53 G HN -0.296 7.893 8.290 -0.001 0.100 0.358 54 D N 0.525 120.926 120.400 0.002 0.000 2.673 54 D HA 0.276 4.916 4.640 0.000 0.000 0.278 54 D C -1.800 174.502 176.300 0.005 0.000 1.393 54 D CA -0.062 53.939 54.000 0.002 0.000 0.805 54 D CB 1.994 42.796 40.800 0.003 0.000 1.110 54 D HN -0.017 8.354 8.370 0.003 0.000 0.476 55 I N -4.657 115.916 120.570 0.005 0.000 2.647 55 I HA 0.377 4.552 4.170 0.009 0.000 0.295 55 I C -2.901 173.220 176.117 0.008 0.000 1.078 55 I CA -2.536 58.769 61.300 0.008 0.000 1.048 55 I CB 3.191 41.197 38.000 0.009 0.000 1.239 55 I HN -0.764 7.448 8.210 0.004 0.000 0.421 56 V N 4.746 124.667 119.914 0.011 0.000 2.368 56 V HA 0.016 4.250 4.120 0.010 -0.107 0.266 56 V C -1.315 174.790 176.094 0.018 0.000 1.045 56 V CA -0.580 61.729 62.300 0.014 0.000 0.899 56 V CB 1.427 33.260 31.823 0.017 0.000 1.006 56 V HN -0.177 8.020 8.190 0.013 0.000 0.470 57 E N 9.293 129.503 120.200 0.015 0.000 2.389 57 E HA 0.078 4.438 4.350 0.016 0.000 0.199 57 E C -0.580 176.031 176.600 0.018 0.000 0.978 57 E CA 0.240 56.648 56.400 0.015 0.000 0.912 57 E CB 1.941 31.647 29.700 0.009 0.000 0.907 57 E HN 0.878 9.131 8.360 0.013 0.115 0.494 58 D N -3.607 116.804 120.400 0.019 0.000 2.609 58 D HA 0.164 4.822 4.640 0.031 0.000 0.239 58 D C -2.759 173.561 176.300 0.033 0.000 1.229 58 D CA -0.060 53.953 54.000 0.022 0.000 0.808 58 D CB 3.679 44.483 40.800 0.006 0.000 1.448 58 D HN -0.503 7.877 8.370 0.016 0.000 0.433 59 A N 0.654 123.505 122.820 0.052 0.000 2.485 59 A HA 0.409 4.931 4.320 0.055 -0.169 0.285 59 A C -1.873 175.761 177.584 0.084 0.000 1.045 59 A CA -0.622 51.466 52.037 0.086 0.000 0.792 59 A CB 2.527 21.605 19.000 0.131 0.000 1.307 59 A HN 0.158 8.339 8.150 0.052 0.000 0.406 60 K N 3.770 124.167 120.400 -0.004 0.000 2.221 60 K HA 0.488 4.525 4.320 -0.473 0.000 0.258 60 K C -1.506 175.028 176.600 -0.109 0.000 0.944 60 K CA -1.623 54.537 56.287 -0.212 0.000 0.823 60 K CB 2.964 35.347 32.500 -0.196 0.000 1.113 60 K HN 0.880 9.037 8.250 0.012 0.100 0.431 61 F N -0.495 119.461 119.950 0.010 0.000 2.540 61 F HA 1.043 5.837 4.527 -0.009 -0.272 0.317 61 F C -1.082 174.725 175.800 0.011 0.000 1.104 61 F CA -3.227 54.774 58.000 0.001 0.000 0.913 61 F CB 3.311 42.304 39.000 -0.011 0.000 1.170 61 F HN 0.212 7.699 8.300 -1.355 0.000 0.450 62 E N 1.336 121.634 120.200 0.164 0.000 2.222 62 E HA 0.247 4.797 4.350 0.112 -0.133 0.267 62 E C -1.577 175.093 176.600 0.116 0.000 0.884 62 E CA -1.799 54.666 56.400 0.108 0.000 0.764 62 E CB 4.175 33.900 29.700 0.041 0.000 1.169 62 E HN 0.359 8.701 8.360 0.152 0.110 0.413 63 G N 3.240 112.107 108.800 0.111 0.000 2.731 63 G HA2 0.541 4.727 3.960 0.053 0.000 0.298 63 G HA3 0.541 4.548 3.960 0.078 0.000 0.298 63 G C -3.161 171.774 174.900 0.058 0.000 1.424 63 G CA 0.103 45.248 45.100 0.075 0.000 1.029 63 G HN 0.580 8.835 8.290 0.118 0.106 0.518 64 E N 2.319 122.539 120.200 0.033 0.000 2.352 64 E HA 0.261 4.631 4.350 0.033 0.000 0.280 64 E C -1.790 174.815 176.600 0.009 0.000 0.930 64 E CA -1.289 55.127 56.400 0.025 0.000 0.765 64 E CB 3.584 33.298 29.700 0.024 0.000 1.219 64 E HN 0.565 8.940 8.360 0.025 0.000 0.434 65 G N 3.115 111.916 108.800 0.002 0.000 2.384 65 G HA2 -0.057 3.897 3.960 -0.010 0.000 0.113 65 G HA3 -0.057 4.020 3.960 -0.017 -0.126 0.113 65 G C -1.524 173.360 174.900 -0.027 0.000 1.224 65 G CA -0.036 45.056 45.100 -0.013 0.000 1.126 65 G HN -0.083 8.212 8.290 0.008 0.000 0.461 66 C N 2.498 121.768 119.300 -0.050 0.000 2.604 66 C HA 0.339 4.755 4.460 -0.072 0.000 0.396 66 C C 1.763 176.692 174.990 -0.103 0.000 1.282 66 C CA -0.940 58.028 59.018 -0.083 0.000 2.292 66 C CB 1.808 29.483 27.740 -0.109 0.000 2.633 66 C HN 0.660 9.371 8.230 -0.048 -0.510 0.620 67 S N 3.423 119.042 115.700 -0.135 0.000 2.423 67 S HA -0.248 4.198 4.470 -0.040 0.000 0.231 67 S C 0.547 175.011 174.600 -0.226 0.000 1.014 67 S CA 2.953 61.082 58.200 -0.119 0.000 0.965 67 S CB -0.348 62.812 63.200 -0.067 0.000 0.785 67 S HN 0.409 8.631 8.310 -0.147 0.000 0.495 68 I N -7.062 113.269 120.570 -0.399 0.000 2.584 68 I HA -0.065 3.801 4.170 -0.508 0.000 0.255 68 I C 0.820 176.818 176.117 -0.197 0.000 1.145 68 I CA 1.503 62.538 61.300 -0.442 0.000 1.462 68 I CB -0.451 37.220 38.000 -0.549 0.000 1.102 68 I HN -0.446 7.511 8.210 -0.372 0.030 0.433 69 S N 3.036 118.647 115.700 -0.147 0.000 2.345 69 S HA -0.146 4.276 4.470 -0.080 0.000 0.219 69 S C 2.096 176.652 174.600 -0.074 0.000 1.031 69 S CA 3.238 61.385 58.200 -0.089 0.000 0.984 69 S CB -0.046 63.114 63.200 -0.068 0.000 0.874 69 S HN -0.676 7.426 8.310 -0.161 0.111 0.451 70 M N -1.712 117.855 119.600 -0.056 0.000 2.460 70 M HA -0.195 4.265 4.480 -0.032 0.000 0.263 70 M C 1.047 177.313 176.300 -0.057 0.000 1.071 70 M CA 3.245 58.526 55.300 -0.032 0.000 1.096 70 M CB -0.637 31.972 32.600 0.014 0.000 1.408 70 M HN -0.251 8.005 8.290 -0.057 0.000 0.463 71 A N 1.123 123.910 122.820 -0.056 0.000 1.887 71 A HA 0.066 4.365 4.320 -0.035 0.000 0.212 71 A C 2.208 179.723 177.584 -0.114 0.000 1.198 71 A CA 2.263 54.275 52.037 -0.041 0.000 0.628 71 A CB 0.070 19.109 19.000 0.065 0.000 0.847 71 A HN -0.256 7.774 8.150 -0.064 0.081 0.449 72 S N -0.091 115.553 115.700 -0.093 0.000 2.368 72 S HA -0.243 4.191 4.470 -0.060 0.000 0.224 72 S C 1.910 176.421 174.600 -0.149 0.000 1.029 72 S CA 3.358 61.508 58.200 -0.083 0.000 0.988 72 S CB -0.031 63.145 63.200 -0.040 0.000 0.838 72 S HN 0.134 8.294 8.310 -0.087 0.098 0.462 73 A N 2.522 125.238 122.820 -0.173 0.000 1.845 73 A HA -0.285 3.928 4.320 -0.178 0.000 0.215 73 A C 2.389 179.695 177.584 -0.463 0.000 1.195 73 A CA 3.164 55.063 52.037 -0.230 0.000 0.616 73 A CB -0.559 18.342 19.000 -0.164 0.000 0.832 73 A HN -0.276 7.792 8.150 -0.137 0.000 0.443 74 S N -0.368 114.958 115.700 -0.624 0.000 2.399 74 S HA -0.240 3.084 4.470 -1.911 0.000 0.231 74 S C 2.017 175.965 174.600 -1.088 0.000 1.022 74 S CA 2.638 60.092 58.200 -1.244 0.000 0.983 74 S CB -0.022 62.458 63.200 -1.199 0.000 0.803 74 S HN -0.530 7.517 8.310 -0.438 0.000 0.480 75 M N 4.250 123.490 119.600 -0.601 0.000 2.134 75 M HA -0.102 4.259 4.480 -0.199 0.000 0.262 75 M C 1.620 177.797 176.300 -0.206 0.000 1.076 75 M CA 2.220 57.352 55.300 -0.279 0.000 1.143 75 M CB -0.338 32.191 32.600 -0.119 0.000 1.346 75 M HN -0.106 7.877 8.290 -0.488 0.015 0.421 76 M N -1.490 117.994 119.600 -0.194 0.000 2.394 76 M HA -0.180 4.262 4.480 -0.064 0.000 0.264 76 M C 1.532 177.747 176.300 -0.142 0.000 1.073 76 M CA 1.481 56.712 55.300 -0.115 0.000 1.111 76 M CB -0.645 31.917 32.600 -0.063 0.000 1.401 76 M HN 0.302 8.467 8.290 -0.209 0.000 0.448 77 T N -0.107 114.278 114.554 -0.283 0.000 2.812 77 T HA -0.368 3.914 4.350 -0.112 0.000 0.264 77 T C 1.877 176.521 174.700 -0.094 0.000 1.042 77 T CA 4.190 66.146 62.100 -0.239 0.000 1.140 77 T CB -0.950 67.645 68.868 -0.455 0.000 0.870 77 T HN 0.425 8.387 8.240 -0.415 0.029 0.445 78 Q N 2.661 122.371 119.800 -0.150 0.000 2.181 78 Q HA -0.343 4.124 4.340 0.212 0.000 0.205 78 Q C 0.967 176.999 176.000 0.053 0.000 0.980 78 Q CA 2.770 58.615 55.803 0.070 0.000 0.862 78 Q CB -0.609 28.198 28.738 0.115 0.000 0.905 78 Q HN -0.544 7.483 8.270 -0.406 0.000 0.429 79 A N -3.551 119.273 122.820 0.006 0.000 1.984 79 A HA -0.084 4.257 4.320 0.034 0.000 0.214 79 A C 2.034 179.631 177.584 0.023 0.000 1.173 79 A CA 2.124 54.173 52.037 0.019 0.000 0.673 79 A CB 0.294 19.300 19.000 0.010 0.000 0.830 79 A HN -0.624 7.346 8.150 -0.042 0.155 0.453 80 I N 0.123 120.698 120.570 0.009 0.000 2.500 80 I HA -0.317 3.864 4.170 0.018 0.000 0.252 80 I C 1.018 177.154 176.117 0.033 0.000 1.142 80 I CA 0.723 62.032 61.300 0.014 0.000 1.451 80 I CB -0.889 37.106 38.000 -0.007 0.000 1.093 80 I HN 0.429 8.417 8.210 -0.017 0.212 0.430 81 K N -0.770 119.663 120.400 0.055 0.000 2.366 81 K HA -0.293 4.071 4.320 0.073 0.000 0.202 81 K C 0.438 177.070 176.600 0.053 0.000 1.045 81 K CA 2.342 58.674 56.287 0.075 0.000 0.934 81 K CB -0.014 32.559 32.500 0.123 0.000 0.746 81 K HN 0.342 8.502 8.250 0.056 0.123 0.470 82 G N -3.122 105.705 108.800 0.045 0.000 4.757 82 G HA2 0.140 4.121 3.960 0.035 0.000 0.303 82 G HA3 0.140 4.124 3.960 0.039 0.000 0.303 82 G C -1.029 173.890 174.900 0.031 0.000 1.318 82 G CA -0.253 44.870 45.100 0.037 0.000 1.020 82 G HN -0.724 7.489 8.290 0.043 0.103 0.589 83 K N -0.929 119.488 120.400 0.028 0.000 2.263 83 K HA 0.451 4.787 4.320 0.027 0.000 0.249 83 K C -2.205 174.408 176.600 0.021 0.000 1.076 83 K CA -2.471 53.832 56.287 0.026 0.000 0.884 83 K CB 2.926 35.442 32.500 0.026 0.000 1.394 83 K HN -0.616 7.597 8.250 0.029 0.054 0.476 84 D N -2.027 118.385 120.400 0.019 0.000 2.621 84 D HA 0.535 5.183 4.640 0.013 0.000 0.255 84 D C 1.151 177.458 176.300 0.012 0.000 1.122 84 D CA -0.803 53.206 54.000 0.015 0.000 1.096 84 D CB 2.362 43.171 40.800 0.015 0.000 1.282 84 D HN -0.196 8.187 8.370 0.022 0.000 0.619 85 I N 0.071 120.646 120.570 0.008 0.000 2.286 85 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 85 I C 1.479 177.600 176.117 0.007 0.000 1.104 85 I CA 1.768 63.069 61.300 0.003 0.000 1.397 85 I CB 0.425 38.425 38.000 -0.001 0.000 1.072 85 I HN 0.389 8.604 8.210 0.008 0.000 0.417 86 E N 0.743 120.950 120.200 0.012 0.000 2.077 86 E HA -0.527 3.832 4.350 0.015 0.000 0.193 86 E C 2.097 178.711 176.600 0.024 0.000 0.989 86 E CA 4.180 60.590 56.400 0.017 0.000 0.800 86 E CB -0.381 29.328 29.700 0.016 0.000 0.746 86 E HN 0.220 8.586 8.360 0.011 0.000 0.452 87 T N 0.924 115.493 114.554 0.025 0.000 2.708 87 T HA -0.321 4.052 4.350 0.038 0.000 0.266 87 T C 1.723 176.447 174.700 0.040 0.000 1.037 87 T CA 4.178 66.298 62.100 0.034 0.000 1.146 87 T CB -0.290 68.598 68.868 0.032 0.000 0.865 87 T HN 0.020 8.272 8.240 0.021 0.000 0.435 88 A N 1.226 124.062 122.820 0.028 0.000 1.968 88 A HA -0.140 4.203 4.320 0.038 0.000 0.217 88 A C 2.089 179.688 177.584 0.025 0.000 1.169 88 A CA 2.828 54.879 52.037 0.024 0.000 0.638 88 A CB -0.837 18.164 19.000 0.001 0.000 0.812 88 A HN -0.333 7.829 8.150 0.021 0.000 0.446 89 L N -1.879 119.357 121.223 0.021 0.000 2.083 89 L HA -0.233 4.115 4.340 0.013 0.000 0.209 89 L C 2.742 179.646 176.870 0.057 0.000 1.083 89 L CA 2.617 57.473 54.840 0.026 0.000 0.752 89 L CB -0.454 41.616 42.059 0.018 0.000 0.899 89 L HN 0.432 8.568 8.230 0.017 0.103 0.433 90 S N -1.051 114.685 115.700 0.060 0.000 2.406 90 S HA -0.273 4.243 4.470 0.077 0.000 0.228 90 S C 1.744 176.411 174.600 0.113 0.000 1.020 90 S CA 3.864 62.110 58.200 0.077 0.000 0.965 90 S CB -0.133 63.105 63.200 0.063 0.000 0.798 90 S HN -0.009 8.234 8.310 0.048 0.096 0.488 91 M N 0.661 120.330 119.600 0.115 0.000 2.279 91 M HA -0.215 4.369 4.480 0.174 0.000 0.264 91 M C 0.428 176.882 176.300 0.258 0.000 1.062 91 M CA 2.771 58.170 55.300 0.166 0.000 1.099 91 M CB -0.408 32.270 32.600 0.129 0.000 1.394 91 M HN 0.053 8.285 8.290 0.086 0.109 0.426 92 S N -1.012 114.815 115.700 0.213 0.000 2.439 92 S HA -0.089 4.672 4.470 0.485 0.000 0.224 92 S C 1.902 176.692 174.600 0.315 0.000 1.029 92 S CA 2.884 61.263 58.200 0.298 0.000 0.946 92 S CB -0.302 62.969 63.200 0.118 0.000 0.797 92 S HN -0.690 7.519 8.310 0.144 0.188 0.504 93 K N 3.384 123.904 120.400 0.201 0.000 2.097 93 K HA -0.174 4.247 4.320 0.168 0.000 0.205 93 K C 2.118 178.820 176.600 0.170 0.000 1.050 93 K CA 2.520 58.906 56.287 0.163 0.000 0.938 93 K CB -0.079 32.485 32.500 0.106 0.000 0.718 93 K HN -0.443 7.821 8.250 0.157 0.080 0.442 94 I N -0.401 120.279 120.570 0.183 0.000 2.202 94 I HA -0.459 3.782 4.170 0.119 0.000 0.242 94 I C 1.470 177.697 176.117 0.183 0.000 1.091 94 I CA 4.129 65.529 61.300 0.166 0.000 1.368 94 I CB -0.022 38.082 38.000 0.173 0.000 1.058 94 I HN 0.585 8.777 8.210 0.187 0.130 0.410 95 F N -0.617 119.407 119.950 0.123 0.000 2.192 95 F HA -0.522 4.005 4.527 -0.000 0.000 0.301 95 F C 1.539 177.331 175.800 -0.013 0.000 1.079 95 F CA 3.820 61.847 58.000 0.046 0.000 1.303 95 F CB -0.005 39.060 39.000 0.109 0.000 1.024 95 F HN -0.197 8.252 8.300 0.437 0.113 0.494 96 S N -2.327 113.508 115.700 0.225 0.000 2.421 96 S HA -0.219 4.312 4.470 0.102 0.000 0.224 96 S C 1.063 175.684 174.600 0.036 0.000 1.035 96 S CA 2.348 60.625 58.200 0.128 0.000 0.953 96 S CB 0.066 63.370 63.200 0.174 0.000 0.810 96 S HN -0.644 7.680 8.310 0.286 0.157 0.497 97 D N 0.960 121.390 120.400 0.049 0.000 2.224 97 D HA -0.146 4.672 4.640 0.018 -0.167 0.205 97 D C 1.958 178.253 176.300 -0.008 0.000 0.965 97 D CA 2.530 56.543 54.000 0.023 0.000 0.852 97 D CB 0.483 41.306 40.800 0.038 0.000 0.947 97 D HN -0.079 8.153 8.370 0.090 0.192 0.494 98 M N 1.252 120.835 119.600 -0.027 0.000 2.065 98 M HA -0.127 4.730 4.480 0.017 -0.367 0.259 98 M C 1.970 178.227 176.300 -0.072 0.000 1.071 98 M CA 3.141 58.419 55.300 -0.037 0.000 1.109 98 M CB -0.120 32.422 32.600 -0.096 0.000 1.313 98 M HN 0.383 8.534 8.290 -0.022 0.126 0.408 99 M N -6.259 113.261 119.600 -0.133 0.000 2.629 99 M HA -0.227 4.184 4.480 -0.114 0.000 0.257 99 M C 0.842 177.103 176.300 -0.065 0.000 1.071 99 M CA 1.481 56.710 55.300 -0.118 0.000 1.077 99 M CB -1.078 31.428 32.600 -0.157 0.000 1.423 99 M HN -0.034 8.143 8.290 -0.189 0.000 0.508 100 Q N -4.987 114.785 119.800 -0.046 0.000 2.477 100 Q HA 0.146 4.469 4.340 -0.029 0.000 0.252 100 Q C 1.325 177.310 176.000 -0.025 0.000 0.869 100 Q CA 0.342 56.128 55.803 -0.028 0.000 0.969 100 Q CB 1.606 30.334 28.738 -0.016 0.000 1.144 100 Q HN -0.703 7.344 8.270 -0.047 0.195 0.577 101 G N -0.933 107.851 108.800 -0.027 0.000 2.662 101 G HA2 -0.094 3.849 3.960 -0.027 0.000 0.212 101 G HA3 -0.094 3.878 3.960 -0.031 -0.031 0.212 101 G C -0.024 174.852 174.900 -0.040 0.000 1.141 101 G CA -0.243 44.839 45.100 -0.031 0.000 0.797 101 G HN 0.281 8.441 8.290 -0.027 0.113 0.531 102 K N -3.150 117.230 120.400 -0.033 0.000 3.578 102 K HA -0.446 3.919 4.320 -0.002 -0.047 0.268 102 K C -1.478 175.091 176.600 -0.051 0.000 0.986 102 K CA 1.986 58.260 56.287 -0.023 0.000 1.133 102 K CB -1.516 30.967 32.500 -0.027 0.000 1.317 102 K HN 0.242 8.363 8.250 -0.028 0.112 0.517 103 E N -2.695 117.429 120.200 -0.126 0.000 2.280 103 E HA 0.128 4.139 4.350 -0.565 0.000 0.261 103 E C -0.423 176.048 176.600 -0.215 0.000 1.088 103 E CA -0.796 55.407 56.400 -0.328 0.000 0.915 103 E CB 1.716 31.250 29.700 -0.277 0.000 1.141 103 E HN -0.190 7.985 8.360 -0.093 0.129 0.433 104 Y N -2.739 117.548 120.300 -0.021 0.000 2.264 104 Y HA 0.259 4.793 4.550 -0.027 0.000 0.090 104 Y C -1.020 174.885 175.900 0.009 0.000 1.174 104 Y CA -0.842 57.248 58.100 -0.018 0.000 1.723 104 Y CB 0.993 39.434 38.460 -0.032 0.000 1.091 104 Y HN -0.019 7.669 8.280 -0.987 0.000 0.216 105 D N 2.108 122.773 120.400 0.441 0.000 2.347 105 D HA 0.049 4.784 4.640 0.159 0.000 0.235 105 D C 0.185 176.590 176.300 0.174 0.000 1.149 105 D CA -1.300 52.847 54.000 0.246 0.000 0.850 105 D CB 0.016 40.949 40.800 0.223 0.000 1.061 105 D HN -0.068 8.845 8.370 0.905 0.000 0.487 106 D N 6.081 126.521 120.400 0.068 0.000 2.362 106 D HA -0.245 4.388 4.640 -0.012 0.000 0.215 106 D C -0.077 176.256 176.300 0.055 0.000 0.978 106 D CA 2.403 56.420 54.000 0.028 0.000 0.921 106 D CB 0.092 40.901 40.800 0.015 0.000 0.895 106 D HN 0.401 8.804 8.370 0.054 0.000 0.494 107 S N -4.073 111.678 115.700 0.084 0.000 2.505 107 S HA -0.020 4.486 4.470 0.059 0.000 0.216 107 S C -0.672 173.986 174.600 0.097 0.000 1.018 107 S CA 0.010 58.256 58.200 0.076 0.000 0.911 107 S CB 1.683 64.922 63.200 0.066 0.000 0.818 107 S HN -0.427 8.162 8.310 0.106 -0.215 0.497 108 I N -1.967 118.694 120.570 0.152 0.000 5.620 108 I HA -0.401 3.980 4.170 0.289 -0.037 0.127 108 I C -1.717 174.452 176.117 0.086 0.000 1.815 108 I CA -0.024 61.382 61.300 0.176 0.000 2.038 108 I CB -3.109 34.985 38.000 0.157 0.000 3.367 108 I HN -0.159 8.074 8.210 0.182 0.086 0.169 109 D N 2.114 122.560 120.400 0.077 0.000 2.479 109 D HA 0.093 4.755 4.640 0.036 0.000 0.218 109 D C -0.588 175.736 176.300 0.040 0.000 1.131 109 D CA -0.325 53.704 54.000 0.049 0.000 0.916 109 D CB 0.400 41.230 40.800 0.051 0.000 1.022 109 D HN -0.022 8.721 8.370 0.097 -0.314 0.515 110 L N 5.760 126.987 121.223 0.006 0.000 3.218 110 L HA 0.257 4.616 4.340 0.031 0.000 0.279 110 L C 0.526 177.397 176.870 0.000 0.000 1.287 110 L CA -1.611 53.223 54.840 -0.010 0.000 1.024 110 L CB 0.589 42.575 42.059 -0.122 0.000 1.409 110 L HN -0.186 8.042 8.230 -0.003 0.000 0.580 111 G N 1.499 110.304 108.800 0.009 0.000 2.597 111 G HA2 -0.520 3.440 3.960 -0.001 0.000 0.222 111 G HA3 -0.520 3.435 3.960 -0.008 0.000 0.222 111 G C 0.367 175.273 174.900 0.010 0.000 1.135 111 G CA 2.973 48.074 45.100 0.002 0.000 0.759 111 G HN 0.595 8.828 8.290 0.014 0.065 0.595 112 D N -0.629 119.795 120.400 0.040 0.000 2.201 112 D HA -0.120 4.542 4.640 0.036 0.000 0.209 112 D C 1.539 177.909 176.300 0.116 0.000 0.961 112 D CA 2.318 56.363 54.000 0.075 0.000 0.861 112 D CB -0.001 40.871 40.800 0.120 0.000 0.997 112 D HN -0.567 7.817 8.370 0.053 0.018 0.486 113 I N 0.968 121.621 120.570 0.139 0.000 2.286 113 I HA -0.443 3.889 4.170 0.270 0.000 0.248 113 I C 2.216 178.336 176.117 0.004 0.000 1.115 113 I CA 3.325 64.701 61.300 0.127 0.000 1.392 113 I CB -0.240 37.798 38.000 0.064 0.000 1.065 113 I HN -0.400 7.887 8.210 0.129 0.000 0.418 114 E N -0.962 119.223 120.200 -0.026 0.000 2.031 114 E HA -0.362 3.937 4.350 -0.085 0.000 0.193 114 E C 2.124 178.726 176.600 0.003 0.000 0.994 114 E CA 3.138 59.511 56.400 -0.044 0.000 0.800 114 E CB -0.309 29.362 29.700 -0.048 0.000 0.752 114 E HN 0.457 8.683 8.360 -0.011 0.127 0.447 115 A N -1.651 121.187 122.820 0.029 0.000 1.930 115 A HA -0.154 4.213 4.320 0.079 0.000 0.217 115 A C 1.854 179.454 177.584 0.027 0.000 1.175 115 A CA 2.389 54.455 52.037 0.048 0.000 0.627 115 A CB -0.067 18.963 19.000 0.049 0.000 0.815 115 A HN -0.690 7.475 8.150 0.026 0.000 0.443 116 L N -3.227 118.025 121.223 0.048 0.000 2.529 116 L HA 0.064 4.421 4.340 0.027 0.000 0.223 116 L C 1.346 178.258 176.870 0.070 0.000 1.113 116 L CA 0.266 55.144 54.840 0.063 0.000 0.861 116 L CB -0.587 41.540 42.059 0.113 0.000 1.012 116 L HN 0.460 8.610 8.230 0.064 0.119 0.461 117 Q N 0.562 120.383 119.800 0.035 0.000 2.170 117 Q HA -0.213 4.102 4.340 -0.041 0.000 0.203 117 Q C 1.875 177.896 176.000 0.035 0.000 0.976 117 Q CA 2.809 58.602 55.803 -0.016 0.000 0.858 117 Q CB -1.407 27.283 28.738 -0.080 0.000 0.907 117 Q HN 0.034 8.234 8.270 0.027 0.086 0.433 118 G N -3.497 105.334 108.800 0.052 0.000 2.623 118 G HA2 -0.055 4.011 3.960 0.176 0.000 0.214 118 G HA3 -0.055 3.936 3.960 0.051 0.000 0.214 118 G C -0.098 174.867 174.900 0.110 0.000 1.138 118 G CA 0.261 45.420 45.100 0.099 0.000 0.794 118 G HN 0.026 8.317 8.290 0.031 0.018 0.535 119 V N 2.594 122.540 119.914 0.054 0.000 2.341 119 V HA -0.247 3.858 4.120 -0.026 0.000 0.240 119 V C 1.384 177.548 176.094 0.117 0.000 1.035 119 V CA 3.143 65.465 62.300 0.036 0.000 1.033 119 V CB 0.103 31.920 31.823 -0.011 0.000 0.678 119 V HN -0.480 7.532 8.190 0.046 0.206 0.464 120 S N -2.344 113.415 115.700 0.099 0.000 2.481 120 S HA -0.293 4.226 4.470 0.082 0.000 0.253 120 S C 0.115 174.769 174.600 0.089 0.000 0.998 120 S CA 2.748 61.002 58.200 0.089 0.000 0.972 120 S CB -0.294 62.958 63.200 0.087 0.000 0.751 120 S HN 0.248 8.498 8.310 0.086 0.111 0.515 121 K N -3.225 117.260 120.400 0.142 0.000 2.520 121 K HA 0.078 4.413 4.320 0.026 0.000 0.206 121 K C -0.537 176.077 176.600 0.024 0.000 1.122 121 K CA -0.641 55.686 56.287 0.066 0.000 1.045 121 K CB 1.065 33.572 32.500 0.012 0.000 0.932 121 K HN -0.455 7.802 8.250 0.229 0.130 0.571 122 F N 1.591 121.542 119.950 0.002 0.000 2.421 122 F HA 0.421 4.959 4.527 0.018 0.000 0.337 122 F C -1.072 174.732 175.800 0.007 0.000 1.105 122 F CA -2.363 55.642 58.000 0.008 0.000 1.049 122 F CB 0.132 39.132 39.000 -0.000 0.000 1.139 122 F HN -0.370 8.170 8.300 0.399 0.000 0.479 123 P HA -0.196 4.260 4.420 0.060 0.000 0.220 123 P C -0.497 176.864 177.300 0.100 0.000 1.144 123 P CA 1.811 64.963 63.100 0.086 0.000 0.800 123 P CB 0.016 31.750 31.700 0.057 0.000 0.772 124 A N -6.430 116.478 122.820 0.147 0.000 2.267 124 A HA -0.014 4.343 4.320 0.062 0.000 0.213 124 A C -0.007 177.610 177.584 0.056 0.000 1.192 124 A CA 1.034 53.124 52.037 0.088 0.000 0.851 124 A CB 0.120 19.167 19.000 0.079 0.000 0.881 124 A HN -0.126 8.112 8.150 0.236 0.053 0.494 125 R N -4.668 115.889 120.500 0.094 0.000 2.549 125 R HA 0.201 4.542 4.340 0.001 0.000 0.344 125 R C 0.756 177.095 176.300 0.065 0.000 0.979 125 R CA -0.244 55.882 56.100 0.043 0.000 1.140 125 R CB 1.077 31.379 30.300 0.003 0.000 1.377 125 R HN -0.040 8.135 8.270 0.168 0.196 0.541 126 I N 0.582 121.201 120.570 0.081 0.000 2.584 126 I HA -0.229 3.990 4.170 0.082 0.000 0.255 126 I C -0.042 176.112 176.117 0.062 0.000 1.145 126 I CA 2.627 63.972 61.300 0.075 0.000 1.462 126 I CB 0.524 38.566 38.000 0.069 0.000 1.102 126 I HN -0.369 7.890 8.210 0.082 0.000 0.433 127 K N -0.846 119.583 120.400 0.049 0.000 2.288 127 K HA -0.189 4.158 4.320 0.044 0.000 0.201 127 K C 2.046 178.665 176.600 0.033 0.000 1.048 127 K CA 2.944 59.255 56.287 0.039 0.000 0.956 127 K CB -0.979 31.538 32.500 0.029 0.000 0.746 127 K HN 0.320 8.599 8.250 0.048 0.000 0.461 128 C N -3.554 115.762 119.300 0.027 0.000 2.514 128 C HA 0.037 4.502 4.460 0.008 0.000 0.271 128 C C 0.994 176.003 174.990 0.032 0.000 1.399 128 C CA 2.160 61.186 59.018 0.013 0.000 1.765 128 C CB -1.030 26.701 27.740 -0.014 0.000 1.893 128 C HN 0.049 8.223 8.230 0.030 0.074 0.531 129 A N 0.175 123.029 122.820 0.058 0.000 2.072 129 A HA -0.109 4.264 4.320 0.087 0.000 0.216 129 A C 0.951 178.625 177.584 0.150 0.000 1.156 129 A CA 2.727 54.819 52.037 0.093 0.000 0.701 129 A CB -0.889 18.163 19.000 0.086 0.000 0.816 129 A HN -0.112 7.880 8.150 0.057 0.193 0.458 130 T N 1.536 116.160 114.554 0.117 0.000 2.894 130 T HA -0.225 4.247 4.350 0.203 0.000 0.258 130 T C 1.471 176.205 174.700 0.057 0.000 1.043 130 T CA 3.707 65.879 62.100 0.120 0.000 1.141 130 T CB 0.135 69.054 68.868 0.085 0.000 0.873 130 T HN -0.675 7.468 8.240 0.083 0.146 0.449 131 L N 1.475 122.720 121.223 0.037 0.000 1.956 131 L HA -0.431 3.907 4.340 -0.003 0.000 0.216 131 L C 1.493 178.360 176.870 -0.004 0.000 1.073 131 L CA 3.919 58.764 54.840 0.008 0.000 0.762 131 L CB -0.180 41.881 42.059 0.004 0.000 0.889 131 L HN -0.590 7.609 8.230 0.042 0.057 0.433 132 S N -1.087 114.623 115.700 0.016 0.000 2.325 132 S HA -0.193 4.261 4.470 -0.027 0.000 0.214 132 S C 1.884 176.487 174.600 0.006 0.000 1.031 132 S CA 3.332 61.534 58.200 0.003 0.000 0.972 132 S CB -0.434 62.773 63.200 0.012 0.000 0.908 132 S HN -0.017 8.206 8.310 0.035 0.107 0.453 133 W N 2.935 124.151 121.300 -0.140 0.000 2.379 133 W HA -0.302 4.233 4.660 -0.210 0.000 0.307 133 W C 1.160 177.553 176.519 -0.210 0.000 1.200 133 W CA 4.256 61.467 57.345 -0.224 0.000 1.297 133 W CB 0.021 29.255 29.460 -0.376 0.000 1.140 133 W HN -0.568 7.733 8.180 0.202 0.000 0.507 134 K N -0.670 119.588 120.400 -0.236 0.000 2.097 134 K HA -0.480 3.219 4.320 -1.035 0.000 0.206 134 K C 2.339 178.711 176.600 -0.381 0.000 1.049 134 K CA 3.355 59.360 56.287 -0.470 0.000 0.933 134 K CB -0.369 32.047 32.500 -0.140 0.000 0.717 134 K HN -0.684 7.638 8.250 0.119 0.000 0.442 135 A N -0.878 121.807 122.820 -0.225 0.000 1.933 135 A HA -0.250 3.975 4.320 -0.158 0.000 0.218 135 A C 1.173 178.624 177.584 -0.221 0.000 1.175 135 A CA 2.775 54.707 52.037 -0.175 0.000 0.628 135 A CB -0.504 18.435 19.000 -0.101 0.000 0.814 135 A HN -0.666 7.398 8.150 -0.144 0.000 0.444 136 L N -2.757 118.300 121.223 -0.278 0.000 2.093 136 L HA -0.264 3.968 4.340 -0.180 0.000 0.208 136 L C 1.767 178.419 176.870 -0.363 0.000 1.085 136 L CA 2.642 57.319 54.840 -0.272 0.000 0.755 136 L CB -0.002 41.911 42.059 -0.244 0.000 0.904 136 L HN -0.423 7.528 8.230 -0.282 0.110 0.435 137 E N -0.699 119.133 120.200 -0.613 0.000 2.106 137 E HA -0.389 3.662 4.350 -0.499 0.000 0.192 137 E C 1.546 177.935 176.600 -0.351 0.000 0.984 137 E CA 2.780 58.815 56.400 -0.608 0.000 0.806 137 E CB 0.063 29.147 29.700 -1.027 0.000 0.750 137 E HN 0.375 8.064 8.360 -0.782 0.202 0.458 138 K N -3.603 116.619 120.400 -0.297 0.000 2.551 138 K HA -0.122 4.096 4.320 -0.170 0.000 0.192 138 K C 0.238 176.758 176.600 -0.133 0.000 1.027 138 K CA 0.276 56.452 56.287 -0.185 0.000 1.059 138 K CB -0.275 32.133 32.500 -0.153 0.000 0.831 138 K HN -0.049 7.767 8.250 -0.344 0.228 0.508 139 G N -3.343 105.372 108.800 -0.143 0.000 2.651 139 G HA2 0.056 3.973 3.960 -0.072 0.000 0.207 139 G HA3 0.056 3.962 3.960 -0.090 0.000 0.207 139 G C -0.726 174.129 174.900 -0.075 0.000 1.131 139 G CA 0.365 45.409 45.100 -0.093 0.000 0.816 139 G HN -0.661 7.283 8.290 -0.191 0.231 0.534 140 V N -0.936 118.923 119.914 -0.092 0.000 5.482 140 V HA 0.100 4.189 4.120 -0.053 0.000 0.845 140 V C -2.676 173.375 176.094 -0.071 0.000 2.392 140 V CA -0.193 62.069 62.300 -0.064 0.000 4.191 140 V CB 0.292 32.092 31.823 -0.039 0.000 0.611 140 V HN -0.788 7.324 8.190 -0.130 0.000 0.649 141 A N -1.148 121.609 122.820 -0.104 0.000 2.593 141 A HA 0.402 4.687 4.320 -0.058 0.000 0.290 141 A C -3.126 174.394 177.584 -0.106 0.000 1.126 141 A CA -0.531 51.441 52.037 -0.107 0.000 0.695 141 A CB 3.088 21.980 19.000 -0.180 0.000 1.290 141 A HN -0.515 7.566 8.150 -0.115 0.000 0.414 142 K N -2.192 118.168 120.400 -0.067 0.000 2.255 142 K HA 0.006 4.283 4.320 -0.072 0.000 0.161 142 K C 0.490 177.098 176.600 0.015 0.000 1.937 142 K CA 0.800 57.062 56.287 -0.041 0.000 1.030 142 K CB 2.591 35.076 32.500 -0.025 0.000 1.857 142 K HN 0.276 8.503 8.250 -0.038 0.000 0.500 143 E N -1.874 118.358 120.200 0.053 0.000 4.234 143 E HA -0.500 3.933 4.350 0.141 0.002 0.187 143 E C -1.681 174.964 176.600 0.076 0.000 1.237 143 E CA 2.858 59.322 56.400 0.108 0.000 2.362 143 E CB -1.142 28.648 29.700 0.150 0.000 1.813 143 E HN 0.194 8.577 8.360 0.038 0.000 0.402 144 E N 0.048 120.282 120.200 0.057 0.000 2.191 144 E HA 0.160 4.538 4.350 0.046 0.000 0.274 144 E C 0.395 177.011 176.600 0.028 0.000 0.948 144 E CA -1.019 55.407 56.400 0.043 0.000 0.802 144 E CB 0.631 30.356 29.700 0.041 0.000 1.137 144 E HN -0.206 8.125 8.360 0.054 0.061 0.397 145 G N 0.808 109.623 108.800 0.024 0.000 2.432 145 G HA2 -0.250 3.718 3.960 0.014 0.000 0.219 145 G HA3 -0.250 3.719 3.960 0.016 0.000 0.219 145 G C -0.370 174.537 174.900 0.013 0.000 1.135 145 G CA 0.978 46.088 45.100 0.016 0.000 0.767 145 G HN 0.611 8.917 8.290 0.028 0.000 0.550 146 G N -2.374 106.435 108.800 0.016 0.000 2.885 146 G HA2 -0.063 4.017 3.960 0.013 0.000 0.233 146 G HA3 -0.063 3.903 3.960 0.010 0.000 0.233 146 G C -2.437 172.471 174.900 0.014 0.000 2.964 146 G CA -0.369 44.739 45.100 0.013 0.000 0.824 146 G HN -0.304 7.985 8.290 0.019 0.013 0.441 147 N N 0.000 118.711 118.700 0.018 0.000 1.763 147 N HA 0.000 4.749 4.740 0.015 0.000 0.220 147 N CA 0.000 53.061 53.050 0.018 0.000 0.885 147 N CB 0.000 38.497 38.487 0.016 0.000 1.341 147 N HN 0.000 8.552 8.380 0.022 -0.159 0.667