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 2hqr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVLLIEKNS VLGGEIEKGL NVKGFMADVT ESLEDGEYLM DIRNYDLVMV DATA SEQUENCE SDKNALSFVS RIKEKHSSIV VLVSSDNPTS EEEVHAFEQG ADDYIAKPYR DATA SEQUENCE SIKALVARIE ARLRFWGSNV IEIGDLTISP DEEKIIYKGR EVEVKGKPFE DATA SEQUENCE VLTHLARHRD QIVSKEQLLD AIWEEPEMVT PNVIEVAINQ IRQKMDKPLG DATA SEQUENCE ISTVETVRRR GYRFCYPKPA CEE 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 4.048 4.480 -0.720 0.000 0.227 1 M C 0.000 176.006 176.300 -0.490 0.000 1.140 1 M CA 0.000 54.836 55.300 -0.773 0.000 0.988 1 M CB 0.000 31.922 32.600 -1.129 0.000 1.302 2 R N -0.883 119.430 120.500 -0.312 0.000 2.771 2 R HA 0.311 4.594 4.340 -0.095 0.000 0.274 2 R C -2.024 174.401 176.300 0.209 0.000 0.987 2 R CA -0.905 55.131 56.100 -0.106 0.000 0.908 2 R CB 3.898 33.969 30.300 -0.382 0.000 1.213 2 R HN 0.109 8.199 8.270 -0.298 0.000 0.468 3 V N 0.914 121.003 119.914 0.293 0.000 2.459 3 V HA 0.354 4.752 4.120 0.224 -0.143 0.295 3 V C -1.758 174.436 176.094 0.167 0.000 1.029 3 V CA -1.013 61.430 62.300 0.238 0.000 0.874 3 V CB 1.938 33.857 31.823 0.160 0.000 0.985 3 V HN 0.735 8.959 8.190 0.236 0.108 0.438 4 L N 7.321 128.545 121.223 0.003 0.000 2.280 4 L HA 0.417 4.550 4.340 -0.346 0.000 0.287 4 L C -2.317 174.486 176.870 -0.112 0.000 1.023 4 L CA -1.027 53.662 54.840 -0.250 0.000 0.819 4 L CB 1.638 43.424 42.059 -0.455 0.000 1.212 4 L HN 0.584 8.849 8.230 0.060 0.000 0.420 5 L N 7.540 128.702 121.223 -0.101 0.000 2.301 5 L HA 0.339 4.791 4.340 -0.033 -0.132 0.278 5 L C -1.099 175.722 176.870 -0.082 0.000 1.022 5 L CA -1.127 53.679 54.840 -0.057 0.000 0.854 5 L CB 0.462 42.502 42.059 -0.032 0.000 1.226 5 L HN 0.895 8.952 8.230 -0.118 0.101 0.429 6 I N 5.056 125.566 120.570 -0.100 0.000 2.278 6 I HA 0.167 4.256 4.170 -0.135 0.000 0.296 6 I C -1.199 174.869 176.117 -0.081 0.000 1.121 6 I CA 0.015 61.236 61.300 -0.132 0.000 1.267 6 I CB -0.278 37.587 38.000 -0.226 0.000 1.447 6 I HN 0.173 8.331 8.210 -0.087 0.000 0.509 7 E N 6.746 126.911 120.200 -0.058 0.000 2.321 7 E HA 0.355 4.687 4.350 -0.030 0.000 0.278 7 E C -0.577 176.004 176.600 -0.030 0.000 0.902 7 E CA -1.632 54.751 56.400 -0.029 0.000 0.758 7 E CB 3.906 33.610 29.700 0.006 0.000 1.213 7 E HN -0.332 7.990 8.360 -0.063 0.000 0.426 8 K N 2.880 123.264 120.400 -0.027 0.000 2.167 8 K HA -0.085 4.217 4.320 -0.031 0.000 0.203 8 K C -0.277 176.315 176.600 -0.014 0.000 1.052 8 K CA 1.509 57.782 56.287 -0.025 0.000 0.956 8 K CB -0.150 32.334 32.500 -0.026 0.000 0.735 8 K HN 0.450 8.685 8.250 -0.025 0.000 0.451 9 N N 0.683 119.380 118.700 -0.004 0.000 2.399 9 N HA 0.037 4.776 4.740 -0.000 0.000 0.259 9 N C 0.461 175.972 175.510 0.002 0.000 1.160 9 N CA 0.114 53.166 53.050 0.004 0.000 0.946 9 N CB -0.543 37.954 38.487 0.017 0.000 1.156 9 N HN -0.361 8.019 8.380 -0.001 0.000 0.489 10 S N 4.960 120.657 115.700 -0.004 0.000 2.423 10 S HA -0.273 4.191 4.470 -0.010 0.000 0.231 10 S C 1.223 175.818 174.600 -0.007 0.000 1.014 10 S CA 3.327 61.523 58.200 -0.008 0.000 0.965 10 S CB -0.049 63.146 63.200 -0.009 0.000 0.785 10 S HN 0.410 8.717 8.310 -0.005 0.000 0.495 11 V N 2.313 122.225 119.914 -0.002 0.000 2.255 11 V HA -0.313 3.802 4.120 -0.008 0.000 0.247 11 V C 1.810 177.900 176.094 -0.007 0.000 1.051 11 V CA 3.333 65.631 62.300 -0.003 0.000 1.018 11 V CB -0.717 31.109 31.823 0.004 0.000 0.641 11 V HN -0.214 7.951 8.190 0.001 0.025 0.445 12 L N -2.656 118.574 121.223 0.011 0.000 2.083 12 L HA -0.165 4.388 4.340 -0.008 -0.218 0.209 12 L C 2.503 179.349 176.870 -0.041 0.000 1.083 12 L CA 2.330 57.175 54.840 0.010 0.000 0.752 12 L CB -0.744 41.375 42.059 0.101 0.000 0.899 12 L HN -0.215 8.028 8.230 0.022 0.000 0.433 13 G N -2.861 105.925 108.800 -0.023 0.000 2.448 13 G HA2 -0.248 3.683 3.960 -0.047 0.000 0.218 13 G HA3 -0.248 3.697 3.960 -0.024 0.000 0.218 13 G C 0.994 175.867 174.900 -0.045 0.000 1.135 13 G CA 1.646 46.725 45.100 -0.036 0.000 0.784 13 G HN -0.408 7.785 8.290 -0.007 0.093 0.543 14 G N 2.018 110.796 108.800 -0.038 0.000 2.414 14 G HA2 -0.314 3.628 3.960 -0.029 0.000 0.215 14 G HA3 -0.314 3.629 3.960 -0.029 0.000 0.215 14 G C 0.923 175.792 174.900 -0.052 0.000 1.188 14 G CA 1.485 46.563 45.100 -0.036 0.000 0.783 14 G HN 0.172 8.293 8.290 -0.030 0.151 0.537 15 E N 1.685 121.844 120.200 -0.069 0.000 2.058 15 E HA -0.401 3.908 4.350 -0.069 0.000 0.194 15 E C 2.574 179.103 176.600 -0.118 0.000 0.997 15 E CA 2.659 59.005 56.400 -0.091 0.000 0.801 15 E CB -0.449 29.186 29.700 -0.110 0.000 0.746 15 E HN -0.555 7.767 8.360 -0.063 0.000 0.450 16 I N -0.317 120.160 120.570 -0.154 0.000 2.286 16 I HA -0.411 3.650 4.170 -0.182 0.000 0.248 16 I C 1.892 177.956 176.117 -0.088 0.000 1.115 16 I CA 1.538 62.744 61.300 -0.157 0.000 1.392 16 I CB -1.561 36.333 38.000 -0.177 0.000 1.065 16 I HN -0.526 7.587 8.210 -0.162 0.000 0.418 17 E N 0.697 120.860 120.200 -0.063 0.000 2.085 17 E HA -0.441 3.898 4.350 -0.019 0.000 0.194 17 E C 2.291 178.873 176.600 -0.029 0.000 0.994 17 E CA 3.440 59.821 56.400 -0.032 0.000 0.801 17 E CB -0.177 29.509 29.700 -0.023 0.000 0.743 17 E HN -0.133 8.000 8.360 -0.068 0.186 0.453 18 K N -4.450 115.926 120.400 -0.039 0.000 2.444 18 K HA -0.028 4.278 4.320 -0.022 0.000 0.193 18 K C 1.426 178.000 176.600 -0.043 0.000 1.024 18 K CA 0.363 56.630 56.287 -0.033 0.000 1.077 18 K CB -0.193 32.287 32.500 -0.033 0.000 0.833 18 K HN -0.447 7.687 8.250 -0.049 0.087 0.517 19 G N -0.841 107.923 108.800 -0.061 0.000 2.417 19 G HA2 0.010 3.929 3.960 -0.068 0.000 0.212 19 G HA3 0.010 3.910 3.960 -0.100 0.000 0.212 19 G C 1.032 175.891 174.900 -0.069 0.000 1.187 19 G CA 1.301 46.356 45.100 -0.076 0.000 0.804 19 G HN -0.340 7.678 8.290 -0.068 0.231 0.534 20 L N -1.983 119.201 121.223 -0.065 0.000 2.376 20 L HA -0.070 4.201 4.340 -0.115 0.000 0.219 20 L C 1.497 178.371 176.870 0.005 0.000 1.133 20 L CA 2.493 57.296 54.840 -0.063 0.000 0.816 20 L CB -0.418 41.610 42.059 -0.053 0.000 0.933 20 L HN -0.117 8.075 8.230 -0.063 0.000 0.449 21 N N 0.394 119.099 118.700 0.010 0.000 2.192 21 N HA -0.282 4.489 4.740 0.053 0.000 0.188 21 N C 2.525 178.051 175.510 0.026 0.000 1.013 21 N CA 2.919 55.985 53.050 0.028 0.000 0.863 21 N CB -0.624 37.867 38.487 0.007 0.000 0.990 21 N HN -0.358 7.979 8.380 -0.009 0.037 0.430 22 V N 0.783 120.698 119.914 0.002 0.000 2.490 22 V HA -0.344 3.776 4.120 0.001 0.000 0.250 22 V C 0.917 177.020 176.094 0.015 0.000 1.061 22 V CA 3.127 65.426 62.300 -0.003 0.000 1.064 22 V CB -0.091 31.718 31.823 -0.024 0.000 0.670 22 V HN -0.600 7.559 8.190 -0.015 0.022 0.461 23 K N -1.851 118.564 120.400 0.025 0.000 2.459 23 K HA -0.013 4.331 4.320 0.039 0.000 0.193 23 K C 0.525 177.291 176.600 0.276 0.000 1.030 23 K CA -0.812 55.523 56.287 0.080 0.000 1.026 23 K CB -0.434 31.996 32.500 -0.117 0.000 0.809 23 K HN -0.057 8.057 8.250 0.000 0.137 0.504 24 G N -1.384 107.532 108.800 0.193 0.000 2.143 24 G HA2 -0.404 3.642 3.960 0.062 0.000 0.248 24 G HA3 -0.404 3.601 3.960 0.076 0.000 0.248 24 G C -0.640 174.337 174.900 0.127 0.000 0.991 24 G CA 0.421 45.594 45.100 0.122 0.000 0.689 24 G HN -0.197 7.942 8.290 0.123 0.225 0.522 25 F N -0.432 119.477 119.950 -0.068 0.000 2.378 25 F HA 0.080 4.545 4.527 -0.103 0.000 0.325 25 F C -0.487 175.277 175.800 -0.061 0.000 1.097 25 F CA -0.618 57.334 58.000 -0.080 0.000 1.079 25 F CB 1.632 40.585 39.000 -0.078 0.000 1.240 25 F HN -0.991 7.539 8.300 0.445 0.036 0.519 26 M N 0.369 120.005 119.600 0.060 0.000 2.300 26 M HA 0.325 4.826 4.480 0.036 0.000 0.348 26 M C -1.293 175.068 176.300 0.100 0.000 1.151 26 M CA -0.500 54.825 55.300 0.041 0.000 1.046 26 M CB 2.003 34.586 32.600 -0.027 0.000 1.647 26 M HN 0.376 8.655 8.290 -0.018 0.000 0.451 27 A N 1.942 124.810 122.820 0.082 0.000 2.340 27 A HA 0.511 5.031 4.320 0.100 -0.140 0.331 27 A C -1.551 176.080 177.584 0.077 0.000 1.140 27 A CA -1.526 50.558 52.037 0.078 0.000 0.801 27 A CB 2.316 21.337 19.000 0.035 0.000 1.234 27 A HN 0.242 8.426 8.150 0.057 0.000 0.469 28 D N 0.250 120.685 120.400 0.059 0.000 2.787 28 D HA 0.261 4.929 4.640 0.046 0.000 0.246 28 D C -1.467 174.812 176.300 -0.035 0.000 1.150 28 D CA -0.699 53.317 54.000 0.028 0.000 0.864 28 D CB 3.475 44.294 40.800 0.032 0.000 1.481 28 D HN -0.125 8.268 8.370 0.039 0.000 0.509 29 V N 0.230 120.128 119.914 -0.027 0.000 2.435 29 V HA 1.000 5.310 4.120 -0.050 -0.220 0.290 29 V C -0.770 175.295 176.094 -0.048 0.000 1.030 29 V CA -2.903 59.374 62.300 -0.039 0.000 0.881 29 V CB 1.589 33.398 31.823 -0.024 0.000 0.983 29 V HN 0.223 8.408 8.190 -0.007 0.000 0.445 30 T N 2.951 117.464 114.554 -0.068 0.000 2.865 30 T HA 0.516 4.838 4.350 -0.048 0.000 0.294 30 T C -1.000 173.657 174.700 -0.071 0.000 1.119 30 T CA -2.389 59.669 62.100 -0.070 0.000 1.007 30 T CB 3.006 71.812 68.868 -0.104 0.000 1.225 30 T HN 0.104 8.299 8.240 -0.074 0.000 0.515 31 E N -0.108 120.053 120.200 -0.066 0.000 3.122 31 E HA 0.065 4.382 4.350 -0.055 0.000 0.367 31 E C -0.230 176.317 176.600 -0.088 0.000 0.496 31 E CA -0.304 56.059 56.400 -0.063 0.000 1.980 31 E CB 0.605 30.276 29.700 -0.048 0.000 2.034 31 E HN 0.127 8.452 8.360 -0.059 0.000 0.508 32 S N -1.332 114.318 115.700 -0.082 0.000 2.624 32 S HA -0.006 4.400 4.470 -0.107 0.000 0.263 32 S C 1.922 176.431 174.600 -0.150 0.000 1.287 32 S CA -1.398 56.742 58.200 -0.101 0.000 0.990 32 S CB 2.632 65.791 63.200 -0.069 0.000 0.950 32 S HN -0.315 7.956 8.310 -0.065 0.000 0.561 33 L N -0.377 120.730 121.223 -0.195 0.000 2.129 33 L HA -0.350 3.655 4.340 -0.559 0.000 0.212 33 L C 2.021 178.803 176.870 -0.147 0.000 1.087 33 L CA 3.352 57.999 54.840 -0.321 0.000 0.757 33 L CB -0.970 40.938 42.059 -0.252 0.000 0.896 33 L HN 0.700 8.836 8.230 -0.158 0.000 0.434 34 E N -0.373 119.793 120.200 -0.057 0.000 2.049 34 E HA -0.369 4.015 4.350 0.056 0.000 0.198 34 E C 2.631 179.252 176.600 0.035 0.000 1.007 34 E CA 3.017 59.423 56.400 0.011 0.000 0.809 34 E CB -1.037 28.659 29.700 -0.007 0.000 0.749 34 E HN -0.435 7.859 8.360 -0.064 0.028 0.450 35 D N -0.598 119.797 120.400 -0.009 0.000 2.144 35 D HA -0.208 4.477 4.640 0.076 0.000 0.199 35 D C 2.519 178.834 176.300 0.025 0.000 0.984 35 D CA 3.191 57.206 54.000 0.024 0.000 0.834 35 D CB -0.558 40.230 40.800 -0.019 0.000 0.955 35 D HN -0.451 7.892 8.370 -0.044 0.000 0.465 36 G N -0.689 108.065 108.800 -0.077 0.000 2.408 36 G HA2 -0.292 3.603 3.960 -0.108 0.000 0.217 36 G HA3 -0.292 3.498 3.960 -0.282 0.000 0.217 36 G C 1.034 175.965 174.900 0.051 0.000 1.150 36 G CA 1.766 46.795 45.100 -0.118 0.000 0.776 36 G HN -0.551 7.576 8.290 -0.133 0.083 0.542 37 E N 3.172 123.445 120.200 0.120 0.000 2.106 37 E HA -0.318 4.266 4.350 0.390 0.000 0.192 37 E C 1.742 178.466 176.600 0.205 0.000 0.984 37 E CA 2.642 59.206 56.400 0.274 0.000 0.806 37 E CB 0.099 29.973 29.700 0.289 0.000 0.750 37 E HN 0.552 8.733 8.360 0.028 0.195 0.458 38 Y N -0.205 120.138 120.300 0.072 0.000 2.314 38 Y HA -0.202 4.554 4.550 0.070 -0.164 0.294 38 Y C 1.755 177.694 175.900 0.065 0.000 1.119 38 Y CA 3.070 61.207 58.100 0.061 0.000 1.179 38 Y CB 0.613 39.096 38.460 0.037 0.000 1.025 38 Y HN 0.002 8.442 8.280 0.266 0.000 0.541 39 L N -0.099 121.215 121.223 0.151 0.000 2.056 39 L HA -0.378 4.013 4.340 0.085 0.000 0.207 39 L C 1.536 178.454 176.870 0.080 0.000 1.078 39 L CA 3.045 57.940 54.840 0.091 0.000 0.749 39 L CB 0.139 42.252 42.059 0.089 0.000 0.901 39 L HN 0.364 8.598 8.230 0.200 0.116 0.433 40 M N -3.926 115.730 119.600 0.095 0.000 2.374 40 M HA -0.104 4.730 4.480 0.355 -0.141 0.264 40 M C 1.383 177.746 176.300 0.104 0.000 1.067 40 M CA 2.143 57.550 55.300 0.179 0.000 1.103 40 M CB -0.867 31.839 32.600 0.175 0.000 1.402 40 M HN -0.147 8.082 8.290 0.081 0.109 0.444 41 D N -1.293 119.112 120.400 0.009 0.000 2.117 41 D HA -0.219 4.430 4.640 0.015 0.000 0.197 41 D C 1.380 177.634 176.300 -0.078 0.000 0.987 41 D CA 3.040 57.010 54.000 -0.050 0.000 0.829 41 D CB -0.172 40.531 40.800 -0.162 0.000 0.961 41 D HN -0.578 7.650 8.370 -0.011 0.135 0.460 42 I N -7.636 112.865 120.570 -0.115 0.000 2.584 42 I HA -0.023 4.094 4.170 -0.088 0.000 0.255 42 I C 0.175 176.270 176.117 -0.037 0.000 1.145 42 I CA 0.550 61.798 61.300 -0.086 0.000 1.462 42 I CB 0.633 38.573 38.000 -0.099 0.000 1.102 42 I HN -0.898 7.222 8.210 -0.151 0.000 0.433 43 R N -0.874 119.634 120.500 0.013 0.000 2.686 43 R HA 0.202 4.485 4.340 -0.095 0.000 0.286 43 R C -2.050 174.247 176.300 -0.006 0.000 0.969 43 R CA -1.450 54.626 56.100 -0.041 0.000 0.898 43 R CB 3.202 33.459 30.300 -0.071 0.000 1.183 43 R HN -0.652 7.574 8.270 0.062 0.081 0.456 44 N N 0.910 119.521 118.700 -0.149 0.000 2.487 44 N HA 0.148 4.937 4.740 0.081 0.000 0.292 44 N C -0.963 174.403 175.510 -0.241 0.000 1.108 44 N CA -0.764 52.239 53.050 -0.079 0.000 0.956 44 N CB 1.460 39.869 38.487 -0.129 0.000 1.176 44 N HN 0.079 8.339 8.380 -0.200 0.000 0.484 45 Y N -0.573 119.693 120.300 -0.056 0.000 2.485 45 Y HA 0.038 4.541 4.550 -0.079 0.000 0.345 45 Y C -0.834 175.043 175.900 -0.039 0.000 0.998 45 Y CA -0.843 57.228 58.100 -0.048 0.000 1.059 45 Y CB 2.762 41.218 38.460 -0.007 0.000 1.234 45 Y HN -0.005 8.447 8.280 0.286 0.000 0.461 46 D N 0.339 120.767 120.400 0.046 0.000 2.137 46 D HA -0.004 4.686 4.640 0.084 0.000 0.202 46 D C -0.776 175.593 176.300 0.116 0.000 0.970 46 D CA 1.348 55.372 54.000 0.040 0.000 0.837 46 D CB 1.768 42.474 40.800 -0.158 0.000 0.981 46 D HN -0.068 8.367 8.370 -0.026 -0.080 0.475 47 L N -1.089 120.215 121.223 0.134 0.000 2.265 47 L HA 0.316 4.729 4.340 0.122 0.000 0.289 47 L C -2.398 174.550 176.870 0.130 0.000 1.033 47 L CA -0.948 53.969 54.840 0.130 0.000 0.814 47 L CB 1.128 43.257 42.059 0.117 0.000 1.203 47 L HN -0.659 7.657 8.230 0.143 0.000 0.423 48 V N 8.661 128.648 119.914 0.121 0.000 2.304 48 V HA 0.240 4.418 4.120 0.097 0.000 0.262 48 V C -1.870 174.290 176.094 0.110 0.000 1.061 48 V CA -0.718 61.657 62.300 0.124 0.000 0.872 48 V CB 0.047 31.965 31.823 0.158 0.000 1.077 48 V HN 0.794 8.945 8.190 0.118 0.110 0.480 49 M N 9.771 129.413 119.600 0.069 0.000 2.294 49 M HA 0.798 5.540 4.480 0.080 -0.214 0.335 49 M C -2.282 174.037 176.300 0.032 0.000 1.079 49 M CA -1.380 53.957 55.300 0.061 0.000 0.982 49 M CB 3.246 35.877 32.600 0.051 0.000 1.651 49 M HN 0.391 8.704 8.290 0.038 0.000 0.437 50 V N 4.620 124.558 119.914 0.041 0.000 2.777 50 V HA 0.434 4.528 4.120 -0.042 0.000 0.306 50 V C -2.144 173.954 176.094 0.008 0.000 1.112 50 V CA -1.845 60.448 62.300 -0.012 0.000 0.917 50 V CB 3.420 35.212 31.823 -0.051 0.000 1.018 50 V HN 0.061 8.290 8.190 0.065 0.000 0.426 51 S N 6.191 121.891 115.700 -0.001 0.000 2.572 51 S HA 0.153 4.632 4.470 0.016 0.000 0.228 51 S C -0.132 174.452 174.600 -0.027 0.000 0.963 51 S CA -0.274 57.929 58.200 0.006 0.000 0.939 51 S CB 0.371 63.591 63.200 0.033 0.000 0.804 51 S HN 0.093 8.393 8.310 -0.017 0.000 0.480 52 D N 3.233 123.605 120.400 -0.048 0.000 2.345 52 D HA 0.090 4.698 4.640 -0.053 0.000 0.247 52 D C 1.424 177.692 176.300 -0.054 0.000 1.108 52 D CA 0.021 53.986 54.000 -0.059 0.000 0.894 52 D CB 1.112 41.859 40.800 -0.088 0.000 1.203 52 D HN -0.220 8.038 8.370 -0.057 0.077 0.430 53 K N 2.271 122.638 120.400 -0.055 0.000 2.097 53 K HA -0.386 3.888 4.320 -0.077 0.000 0.206 53 K C 1.463 178.029 176.600 -0.057 0.000 1.049 53 K CA 3.245 59.495 56.287 -0.063 0.000 0.933 53 K CB 0.006 32.470 32.500 -0.060 0.000 0.717 53 K HN 0.349 8.568 8.250 -0.051 0.000 0.442 54 N N -2.059 116.617 118.700 -0.041 0.000 2.551 54 N HA -0.202 4.521 4.740 -0.027 0.000 0.199 54 N C 0.432 175.951 175.510 0.016 0.000 1.277 54 N CA 0.353 53.392 53.050 -0.019 0.000 0.870 54 N CB -0.435 38.044 38.487 -0.012 0.000 1.028 54 N HN -0.020 8.323 8.380 -0.044 0.010 0.452 55 A N 1.028 123.851 122.820 0.004 0.000 1.908 55 A HA -0.300 4.098 4.320 0.130 0.000 0.218 55 A C 1.827 179.455 177.584 0.074 0.000 1.181 55 A CA 2.994 55.069 52.037 0.064 0.000 0.627 55 A CB -0.637 18.373 19.000 0.017 0.000 0.818 55 A HN -0.312 7.587 8.150 -0.029 0.233 0.445 56 L N -3.314 117.913 121.223 0.006 0.000 2.051 56 L HA -0.424 3.912 4.340 -0.008 0.000 0.214 56 L C 2.551 179.437 176.870 0.026 0.000 1.076 56 L CA 3.555 58.393 54.840 -0.002 0.000 0.758 56 L CB -0.591 41.445 42.059 -0.038 0.000 0.890 56 L HN -0.237 7.969 8.230 -0.028 0.007 0.433 57 S N -2.131 113.596 115.700 0.045 0.000 2.371 57 S HA -0.234 4.252 4.470 0.027 0.000 0.224 57 S C 1.437 176.093 174.600 0.094 0.000 1.029 57 S CA 3.327 61.560 58.200 0.055 0.000 0.978 57 S CB 0.068 63.303 63.200 0.058 0.000 0.833 57 S HN -0.696 7.542 8.310 0.038 0.095 0.466 58 F N 2.693 122.634 119.950 -0.014 0.000 2.051 58 F HA -0.296 4.232 4.527 0.001 0.000 0.296 58 F C 1.046 176.846 175.800 0.001 0.000 1.122 58 F CA 2.993 60.990 58.000 -0.005 0.000 1.201 58 F CB 0.351 39.345 39.000 -0.009 0.000 0.978 58 F HN -0.700 7.680 8.300 0.251 0.070 0.472 59 V N -3.207 116.726 119.914 0.032 0.000 2.380 59 V HA -0.614 3.418 4.120 -0.147 0.000 0.251 59 V C 1.598 177.624 176.094 -0.114 0.000 1.063 59 V CA 4.459 66.715 62.300 -0.072 0.000 1.055 59 V CB -0.754 31.078 31.823 0.016 0.000 0.657 59 V HN 0.429 8.634 8.190 0.201 0.106 0.455 60 S N 0.732 116.391 115.700 -0.069 0.000 2.359 60 S HA -0.345 4.102 4.470 -0.039 0.000 0.223 60 S C 1.734 176.272 174.600 -0.103 0.000 1.039 60 S CA 3.759 61.924 58.200 -0.058 0.000 1.042 60 S CB -0.073 63.112 63.200 -0.026 0.000 0.915 60 S HN -0.520 7.761 8.310 -0.028 0.012 0.439 61 R N -0.208 120.201 120.500 -0.153 0.000 2.115 61 R HA -0.202 4.064 4.340 -0.123 0.000 0.230 61 R C 2.597 178.755 176.300 -0.237 0.000 1.111 61 R CA 2.797 58.791 56.100 -0.177 0.000 0.976 61 R CB -0.543 29.654 30.300 -0.171 0.000 0.870 61 R HN -0.625 7.555 8.270 -0.150 0.000 0.445 62 I N 0.069 120.430 120.570 -0.348 0.000 2.394 62 I HA -0.271 3.771 4.170 -0.212 0.000 0.251 62 I C 1.845 177.898 176.117 -0.108 0.000 1.136 62 I CA 1.518 62.657 61.300 -0.268 0.000 1.425 62 I CB -1.144 36.626 38.000 -0.383 0.000 1.079 62 I HN 0.285 8.148 8.210 -0.447 0.079 0.425 63 K N -0.585 119.758 120.400 -0.096 0.000 2.057 63 K HA -0.253 4.065 4.320 -0.003 0.000 0.206 63 K C 1.587 178.163 176.600 -0.041 0.000 1.050 63 K CA 3.037 59.303 56.287 -0.035 0.000 0.935 63 K CB -0.021 32.465 32.500 -0.022 0.000 0.715 63 K HN 0.237 8.294 8.250 -0.127 0.117 0.439 64 E N -2.710 117.448 120.200 -0.071 0.000 2.051 64 E HA -0.156 4.164 4.350 -0.050 0.000 0.189 64 E C 2.666 179.185 176.600 -0.134 0.000 0.979 64 E CA 2.109 58.464 56.400 -0.075 0.000 0.803 64 E CB 0.068 29.728 29.700 -0.067 0.000 0.761 64 E HN -0.651 7.659 8.360 -0.084 0.000 0.451 65 K N -2.070 118.205 120.400 -0.209 0.000 2.283 65 K HA -0.212 3.890 4.320 -0.363 0.000 0.202 65 K C 0.329 176.478 176.600 -0.751 0.000 1.048 65 K CA 1.913 57.939 56.287 -0.435 0.000 0.948 65 K CB 0.674 32.917 32.500 -0.429 0.000 0.742 65 K HN -0.068 7.971 8.250 -0.179 0.104 0.458 66 H N -3.918 115.130 119.070 -0.036 0.000 2.927 66 H HA 0.241 4.791 4.556 -0.009 0.000 0.213 66 H C -1.485 173.838 175.328 -0.009 0.000 1.363 66 H CA -1.886 54.152 56.048 -0.017 0.000 1.369 66 H CB -0.176 29.579 29.762 -0.011 0.000 2.040 66 H HN -0.504 7.586 8.280 -0.116 0.121 0.544 67 S N 0.731 116.473 115.700 0.070 0.000 2.400 67 S HA -0.278 4.256 4.470 0.044 -0.037 0.232 67 S C 1.369 176.013 174.600 0.073 0.000 1.025 67 S CA 2.402 60.634 58.200 0.053 0.000 0.993 67 S CB 0.189 63.405 63.200 0.027 0.000 0.808 67 S HN 0.074 8.403 8.310 0.030 0.000 0.478 68 S N 0.915 116.666 115.700 0.084 0.000 3.305 68 S HA -0.112 4.396 4.470 0.064 0.000 0.248 68 S C -1.162 173.496 174.600 0.098 0.000 1.288 68 S CA 0.276 58.522 58.200 0.077 0.000 1.249 68 S CB -1.909 61.328 63.200 0.061 0.000 1.116 68 S HN 0.168 8.517 8.310 0.095 0.018 0.465 69 I N -0.469 120.164 120.570 0.104 0.000 3.006 69 I HA 0.213 4.463 4.170 0.133 0.000 0.306 69 I C -2.616 173.569 176.117 0.113 0.000 1.250 69 I CA -1.424 59.945 61.300 0.116 0.000 0.996 69 I CB 3.844 41.909 38.000 0.108 0.000 1.261 69 I HN 0.014 8.162 8.210 0.094 0.118 0.442 70 V N 4.539 124.528 119.914 0.125 0.000 2.567 70 V HA 0.135 4.320 4.120 0.109 0.000 0.289 70 V C -1.641 174.514 176.094 0.103 0.000 1.049 70 V CA -0.631 61.739 62.300 0.116 0.000 0.969 70 V CB 1.311 33.211 31.823 0.129 0.000 0.995 70 V HN -0.194 8.079 8.190 0.138 0.000 0.471 71 V N 5.405 125.374 119.914 0.091 0.000 2.577 71 V HA 0.422 4.802 4.120 0.098 -0.202 0.303 71 V C -1.826 174.314 176.094 0.077 0.000 1.042 71 V CA -1.517 60.834 62.300 0.085 0.000 0.872 71 V CB 2.219 34.082 31.823 0.066 0.000 0.998 71 V HN 0.291 8.535 8.190 0.090 0.000 0.423 72 L N 8.480 129.752 121.223 0.082 0.000 2.366 72 L HA 0.617 5.372 4.340 0.076 -0.369 0.266 72 L C -2.060 174.863 176.870 0.089 0.000 1.010 72 L CA -1.381 53.507 54.840 0.081 0.000 0.879 72 L CB 1.760 43.865 42.059 0.076 0.000 1.228 72 L HN 0.744 8.912 8.230 0.091 0.116 0.439 73 V N 6.305 126.270 119.914 0.084 0.000 2.863 73 V HA 0.670 5.006 4.120 0.067 -0.176 0.307 73 V C -1.759 174.436 176.094 0.168 0.000 1.061 73 V CA -1.753 60.591 62.300 0.073 0.000 1.024 73 V CB 2.360 34.174 31.823 -0.016 0.000 1.049 73 V HN -0.022 8.208 8.190 0.067 0.000 0.471 74 S N 3.957 119.733 115.700 0.127 0.000 2.671 74 S HA 0.931 5.843 4.470 0.425 -0.187 0.299 74 S C -1.743 172.936 174.600 0.132 0.000 1.116 74 S CA -1.925 56.402 58.200 0.211 0.000 0.912 74 S CB 3.373 66.628 63.200 0.091 0.000 1.130 74 S HN -0.294 8.050 8.310 0.056 0.000 0.501 75 S N -1.536 114.296 115.700 0.220 0.000 2.586 75 S HA 0.181 4.643 4.470 -0.013 0.000 0.296 75 S C -0.780 173.867 174.600 0.078 0.000 1.120 75 S CA 0.161 58.401 58.200 0.068 0.000 0.927 75 S CB 1.465 64.606 63.200 -0.099 0.000 1.114 75 S HN -0.169 8.399 8.310 0.279 -0.090 0.453 76 D N 6.572 126.966 120.400 -0.009 0.000 2.346 76 D HA -0.074 4.536 4.640 -0.051 0.000 0.248 76 D C -0.483 175.820 176.300 0.005 0.000 1.173 76 D CA -0.334 53.649 54.000 -0.028 0.000 0.878 76 D CB -1.162 39.608 40.800 -0.050 0.000 0.919 76 D HN 0.468 8.820 8.370 -0.030 0.000 0.513 77 N N -1.055 117.670 118.700 0.041 0.000 2.651 77 N HA 0.277 5.035 4.740 0.031 0.000 0.277 77 N C -2.774 172.792 175.510 0.093 0.000 1.787 77 N CA -2.425 50.649 53.050 0.040 0.000 0.818 77 N CB 0.433 38.923 38.487 0.004 0.000 1.316 77 N HN -0.678 7.602 8.380 0.068 0.141 0.503 78 P HA 0.065 4.772 4.420 0.479 0.000 0.254 78 P C -1.066 176.332 177.300 0.163 0.000 1.467 78 P CA 0.236 63.507 63.100 0.284 0.000 1.281 78 P CB -1.569 30.243 31.700 0.186 0.000 1.754 79 T N 1.091 115.720 114.554 0.124 0.000 2.952 79 T HA 0.292 4.690 4.350 0.079 0.000 0.286 79 T C 0.883 175.644 174.700 0.102 0.000 1.024 79 T CA -2.474 59.678 62.100 0.087 0.000 1.029 79 T CB 3.260 72.161 68.868 0.054 0.000 1.094 79 T HN -0.245 8.042 8.240 0.105 0.015 0.515 80 S N 2.202 117.954 115.700 0.087 0.000 2.442 80 S HA -0.269 4.268 4.470 0.111 0.000 0.236 80 S C 1.987 176.642 174.600 0.093 0.000 1.007 80 S CA 3.352 61.606 58.200 0.090 0.000 0.965 80 S CB -0.296 62.943 63.200 0.065 0.000 0.773 80 S HN 0.465 8.818 8.310 0.071 0.000 0.504 81 E N 1.356 121.616 120.200 0.100 0.000 2.047 81 E HA -0.235 4.207 4.350 0.154 0.000 0.191 81 E C 2.562 179.322 176.600 0.268 0.000 0.987 81 E CA 3.244 59.746 56.400 0.170 0.000 0.799 81 E CB -0.245 29.540 29.700 0.141 0.000 0.752 81 E HN 0.374 8.746 8.360 0.083 0.038 0.449 82 E N -0.685 119.585 120.200 0.117 0.000 2.208 82 E HA -0.234 4.151 4.350 0.059 0.000 0.193 82 E C 2.140 178.727 176.600 -0.022 0.000 0.988 82 E CA 2.556 58.961 56.400 0.008 0.000 0.828 82 E CB -0.057 29.545 29.700 -0.164 0.000 0.763 82 E HN -0.628 7.777 8.360 0.074 0.000 0.478 83 E N 0.468 120.710 120.200 0.069 0.000 2.031 83 E HA -0.274 4.165 4.350 0.148 0.000 0.193 83 E C 2.443 179.154 176.600 0.184 0.000 0.994 83 E CA 3.087 59.584 56.400 0.161 0.000 0.800 83 E CB -0.312 29.532 29.700 0.241 0.000 0.752 83 E HN -0.339 7.972 8.360 0.099 0.109 0.447 84 V N -4.236 115.751 119.914 0.121 0.000 2.427 84 V HA -0.469 3.762 4.120 0.186 0.000 0.248 84 V C 1.708 177.784 176.094 -0.030 0.000 1.051 84 V CA 4.185 66.518 62.300 0.055 0.000 1.048 84 V CB -0.328 31.441 31.823 -0.089 0.000 0.666 84 V HN -0.682 7.563 8.190 0.093 0.000 0.456 85 H N 0.922 120.005 119.070 0.021 0.000 2.389 85 H HA -0.269 4.290 4.556 0.005 0.000 0.299 85 H C 2.207 177.497 175.328 -0.063 0.000 1.081 85 H CA 4.526 60.562 56.048 -0.020 0.000 1.345 85 H CB -0.466 29.265 29.762 -0.051 0.000 1.393 85 H HN -0.428 7.862 8.280 0.017 0.000 0.520 86 A N 0.010 122.808 122.820 -0.037 0.000 1.898 86 A HA -0.281 3.940 4.320 -0.165 0.000 0.216 86 A C 1.490 178.927 177.584 -0.244 0.000 1.181 86 A CA 3.071 54.972 52.037 -0.228 0.000 0.620 86 A CB -0.656 18.074 19.000 -0.450 0.000 0.819 86 A HN 0.200 8.133 8.150 -0.031 0.198 0.442 87 F N -3.827 116.144 119.950 0.035 0.000 2.270 87 F HA -0.120 4.431 4.527 0.040 0.000 0.295 87 F C 2.413 178.221 175.800 0.014 0.000 1.087 87 F CA 2.449 60.467 58.000 0.030 0.000 1.365 87 F CB 0.015 39.031 39.000 0.026 0.000 1.056 87 F HN -0.652 7.647 8.300 -0.002 0.000 0.506 88 E N -1.707 118.594 120.200 0.168 0.000 2.046 88 E HA -0.226 4.178 4.350 0.090 0.000 0.190 88 E C 1.931 178.573 176.600 0.070 0.000 0.982 88 E CA 2.114 58.566 56.400 0.086 0.000 0.800 88 E CB -0.295 29.414 29.700 0.015 0.000 0.756 88 E HN 0.139 8.481 8.360 0.154 0.111 0.449 89 Q N -4.298 115.542 119.800 0.066 0.000 2.020 89 Q HA -0.163 4.208 4.340 0.052 0.000 0.202 89 Q C 0.756 176.776 176.000 0.033 0.000 0.982 89 Q CA 1.437 57.270 55.803 0.050 0.000 0.838 89 Q CB 1.282 30.046 28.738 0.043 0.000 0.899 89 Q HN 0.116 8.303 8.270 0.071 0.126 0.423 90 G N -4.009 104.809 108.800 0.029 0.000 2.525 90 G HA2 -0.157 3.840 3.960 0.062 0.000 0.234 90 G HA3 -0.157 3.815 3.960 0.021 0.000 0.234 90 G C -2.650 172.257 174.900 0.011 0.000 3.352 90 G CA -0.216 44.904 45.100 0.032 0.000 0.863 90 G HN -0.561 7.740 8.290 0.019 0.000 0.529 91 A N 0.302 123.118 122.820 -0.007 0.000 2.356 91 A HA 0.335 4.648 4.320 -0.012 0.000 0.310 91 A C -1.835 175.754 177.584 0.009 0.000 1.075 91 A CA -1.315 50.691 52.037 -0.051 0.000 0.746 91 A CB 2.831 21.716 19.000 -0.191 0.000 1.221 91 A HN -0.477 7.684 8.150 0.018 0.000 0.443 92 D N 3.932 124.367 120.400 0.058 0.000 2.123 92 D HA -0.159 4.580 4.640 0.166 0.000 0.200 92 D C -0.200 176.192 176.300 0.154 0.000 0.976 92 D CA 2.543 56.617 54.000 0.124 0.000 0.831 92 D CB 0.875 41.740 40.800 0.108 0.000 0.974 92 D HN 0.115 8.514 8.370 0.049 0.000 0.469 93 D N -5.384 115.062 120.400 0.077 0.000 2.655 93 D HA 0.090 4.824 4.640 0.156 0.000 0.229 93 D C -2.740 173.596 176.300 0.059 0.000 1.229 93 D CA -1.339 52.716 54.000 0.092 0.000 0.807 93 D CB 1.580 42.444 40.800 0.108 0.000 1.514 93 D HN -0.551 7.848 8.370 0.049 0.000 0.444 94 Y N 0.727 120.969 120.300 -0.097 0.000 2.361 94 Y HA 0.788 5.505 4.550 -0.093 -0.222 0.337 94 Y C -1.966 173.915 175.900 -0.032 0.000 0.965 94 Y CA -2.054 55.983 58.100 -0.105 0.000 1.091 94 Y CB 1.968 40.308 38.460 -0.201 0.000 1.182 94 Y HN 0.055 8.394 8.280 0.098 0.000 0.450 95 I N 6.787 127.259 120.570 -0.163 0.000 2.493 95 I HA 0.192 4.092 4.170 -0.450 0.000 0.298 95 I C -1.131 174.739 176.117 -0.412 0.000 0.998 95 I CA -3.022 58.071 61.300 -0.345 0.000 1.137 95 I CB 2.655 40.620 38.000 -0.059 0.000 1.310 95 I HN 0.242 8.592 8.210 0.234 0.000 0.445 96 A N 5.724 128.280 122.820 -0.440 0.000 2.522 96 A HA -0.165 4.209 4.320 -0.133 -0.134 0.256 96 A C 1.189 178.630 177.584 -0.238 0.000 1.086 96 A CA 0.312 52.204 52.037 -0.242 0.000 0.763 96 A CB 0.083 18.970 19.000 -0.187 0.000 1.024 96 A HN 0.369 8.271 8.150 -0.414 0.000 0.502 97 K N 6.755 127.028 120.400 -0.212 0.000 2.032 97 K HA -0.259 3.678 4.320 -0.638 0.000 0.218 97 K C -0.548 175.521 176.600 -0.885 0.000 1.054 97 K CA 3.198 59.169 56.287 -0.526 0.000 0.941 97 K CB -2.396 29.925 32.500 -0.299 0.000 0.720 97 K HN 0.120 8.259 8.250 -0.040 0.087 0.449 98 P HA -0.233 4.057 4.420 -0.216 0.000 0.222 98 P C -0.718 176.483 177.300 -0.165 0.000 1.139 98 P CA 0.688 63.630 63.100 -0.263 0.000 0.790 98 P CB -0.177 31.456 31.700 -0.111 0.000 0.757 99 Y N -5.091 115.197 120.300 -0.019 0.000 2.591 99 Y HA -0.384 4.146 4.550 -0.035 0.000 0.040 99 Y C 1.141 177.023 175.900 -0.030 0.000 1.779 99 Y CA -0.033 58.050 58.100 -0.027 0.000 1.355 99 Y CB -2.060 36.387 38.460 -0.022 0.000 2.004 99 Y HN -0.182 7.542 8.280 -0.546 0.229 0.268 100 R N 2.188 122.749 120.500 0.102 0.000 2.075 100 R HA -0.229 4.128 4.340 0.028 0.000 0.232 100 R C -0.006 176.325 176.300 0.052 0.000 1.126 100 R CA 2.127 58.254 56.100 0.045 0.000 0.963 100 R CB 0.495 30.803 30.300 0.014 0.000 0.858 100 R HN 0.512 8.841 8.270 0.098 0.000 0.435 101 S N -4.759 110.976 115.700 0.058 0.000 2.565 101 S HA 0.004 4.493 4.470 0.032 0.000 0.207 101 S C -1.264 173.334 174.600 -0.004 0.000 0.769 101 S CA 0.169 58.384 58.200 0.026 0.000 0.945 101 S CB -0.393 62.812 63.200 0.007 0.000 1.653 101 S HN -0.606 7.749 8.310 0.075 0.000 0.509 102 I N 0.080 120.641 120.570 -0.015 0.000 4.631 102 I HA -0.759 3.305 4.170 -0.178 0.000 0.055 102 I C 1.288 177.362 176.117 -0.072 0.000 0.621 102 I CA 2.442 63.681 61.300 -0.101 0.000 0.762 102 I CB -1.939 35.990 38.000 -0.118 0.000 0.704 102 I HN 0.095 8.331 8.210 0.043 0.000 0.164 103 K N -0.327 120.040 120.400 -0.056 0.000 2.218 103 K HA -0.399 3.881 4.320 -0.067 0.000 0.205 103 K C 2.081 178.656 176.600 -0.042 0.000 1.046 103 K CA 2.929 59.185 56.287 -0.053 0.000 0.933 103 K CB -0.795 31.681 32.500 -0.041 0.000 0.728 103 K HN 0.511 8.696 8.250 -0.049 0.035 0.454 104 A N -1.671 121.135 122.820 -0.024 0.000 1.930 104 A HA -0.150 4.159 4.320 -0.019 0.000 0.217 104 A C 1.943 179.519 177.584 -0.012 0.000 1.175 104 A CA 2.760 54.789 52.037 -0.013 0.000 0.627 104 A CB -0.778 18.224 19.000 0.004 0.000 0.815 104 A HN -0.667 7.315 8.150 -0.018 0.158 0.443 105 L N -0.870 120.350 121.223 -0.004 0.000 1.988 105 L HA -0.236 4.119 4.340 0.024 0.000 0.207 105 L C 1.872 178.715 176.870 -0.044 0.000 1.071 105 L CA 2.867 57.709 54.840 0.004 0.000 0.744 105 L CB -0.141 41.933 42.059 0.025 0.000 0.893 105 L HN -0.444 7.675 8.230 -0.004 0.109 0.433 106 V N -0.685 119.181 119.914 -0.080 0.000 2.343 106 V HA -0.618 3.415 4.120 -0.145 0.000 0.247 106 V C 1.631 177.651 176.094 -0.124 0.000 1.051 106 V CA 4.529 66.754 62.300 -0.126 0.000 1.036 106 V CB -0.736 31.003 31.823 -0.140 0.000 0.654 106 V HN 0.046 8.187 8.190 -0.081 0.000 0.451 107 A N 0.116 122.884 122.820 -0.087 0.000 1.917 107 A HA -0.293 3.976 4.320 -0.086 0.000 0.219 107 A C 1.785 179.332 177.584 -0.063 0.000 1.182 107 A CA 3.127 55.120 52.037 -0.073 0.000 0.633 107 A CB -0.696 18.276 19.000 -0.047 0.000 0.819 107 A HN 0.484 8.465 8.150 -0.073 0.125 0.448 108 R N -1.997 118.475 120.500 -0.046 0.000 2.120 108 R HA -0.262 4.068 4.340 -0.016 0.000 0.234 108 R C 2.483 178.760 176.300 -0.037 0.000 1.123 108 R CA 2.768 58.852 56.100 -0.026 0.000 0.975 108 R CB -0.332 29.962 30.300 -0.009 0.000 0.866 108 R HN -0.542 7.701 8.270 -0.042 0.001 0.446 109 I N -2.142 118.383 120.570 -0.076 0.000 2.439 109 I HA -0.401 3.738 4.170 -0.052 0.000 0.251 109 I C 1.485 177.506 176.117 -0.160 0.000 1.139 109 I CA 3.124 64.359 61.300 -0.110 0.000 1.438 109 I CB -0.337 37.562 38.000 -0.170 0.000 1.085 109 I HN -0.868 7.168 8.210 -0.085 0.123 0.427 110 E N 1.647 121.739 120.200 -0.181 0.000 2.015 110 E HA -0.369 3.820 4.350 -0.270 0.000 0.191 110 E C 2.521 179.080 176.600 -0.068 0.000 0.991 110 E CA 3.007 59.300 56.400 -0.178 0.000 0.802 110 E CB 0.151 29.755 29.700 -0.159 0.000 0.759 110 E HN 0.244 8.287 8.360 -0.161 0.221 0.447 111 A N -1.444 121.353 122.820 -0.038 0.000 1.978 111 A HA -0.246 4.082 4.320 0.014 0.000 0.220 111 A C 1.991 179.596 177.584 0.035 0.000 1.170 111 A CA 2.572 54.612 52.037 0.006 0.000 0.636 111 A CB -0.623 18.382 19.000 0.008 0.000 0.810 111 A HN -0.210 7.910 8.150 -0.051 0.000 0.448 112 R N -1.853 118.665 120.500 0.029 0.000 2.083 112 R HA -0.207 4.176 4.340 0.071 0.000 0.237 112 R C 0.204 176.572 176.300 0.114 0.000 1.137 112 R CA 2.025 58.165 56.100 0.067 0.000 0.951 112 R CB 0.639 30.974 30.300 0.058 0.000 0.851 112 R HN -0.598 7.564 8.270 -0.001 0.108 0.434 113 L N -6.906 114.391 121.223 0.124 0.000 2.620 113 L HA 0.369 4.850 4.340 0.235 0.000 0.261 113 L C -1.140 175.866 176.870 0.226 0.000 0.978 113 L CA -0.568 54.413 54.840 0.236 0.000 0.897 113 L CB 0.865 43.150 42.059 0.376 0.000 1.207 113 L HN -0.556 7.710 8.230 0.061 0.000 0.425 114 R N 2.887 123.489 120.500 0.170 0.000 2.024 114 R HA -0.036 4.329 4.340 0.042 0.000 0.216 114 R C 1.035 177.361 176.300 0.043 0.000 1.259 114 R CA 1.908 58.026 56.100 0.030 0.000 1.001 114 R CB 0.095 30.310 30.300 -0.142 0.000 0.881 114 R HN 0.343 8.723 8.270 0.184 0.000 0.459 115 F N -1.536 118.530 119.950 0.192 0.000 2.186 115 F HA -0.172 4.456 4.527 0.168 0.000 0.299 115 F C 0.123 176.096 175.800 0.290 0.000 1.090 115 F CA 0.279 58.388 58.000 0.181 0.000 1.307 115 F CB 0.063 39.123 39.000 0.100 0.000 1.019 115 F HN -0.555 7.901 8.300 0.260 0.000 0.489 116 W N -2.022 119.412 121.300 0.224 0.000 4.140 116 W HA -0.355 4.377 4.660 0.119 0.000 0.438 116 W C -1.361 175.217 176.519 0.098 0.000 1.796 116 W CA 0.389 57.813 57.345 0.131 0.000 0.662 116 W CB -0.847 28.670 29.460 0.096 0.000 2.887 116 W HN -0.457 7.992 8.180 0.449 0.000 0.780 117 G N 3.046 111.693 108.800 -0.254 0.000 2.238 117 G HA2 -0.077 3.669 3.960 -0.585 0.000 0.276 117 G HA3 -0.077 3.782 3.960 -0.168 0.000 0.276 117 G C -2.749 172.035 174.900 -0.194 0.000 1.744 117 G CA 0.071 44.980 45.100 -0.319 0.000 0.912 117 G HN -0.582 7.651 8.290 -0.179 -0.050 0.744 118 S N -0.079 115.488 115.700 -0.222 0.000 2.611 118 S HA 0.255 4.648 4.470 -0.128 0.000 0.268 118 S C -2.728 171.783 174.600 -0.147 0.000 1.156 118 S CA -0.999 57.109 58.200 -0.152 0.000 0.817 118 S CB 0.965 64.088 63.200 -0.128 0.000 1.122 118 S HN 0.425 8.765 8.310 -0.288 -0.204 0.466 119 N N 0.084 118.715 118.700 -0.114 0.000 2.431 119 N HA 0.275 4.947 4.740 -0.113 0.000 0.275 119 N C -1.096 174.366 175.510 -0.081 0.000 1.091 119 N CA -0.124 52.864 53.050 -0.103 0.000 0.922 119 N CB 2.482 40.909 38.487 -0.100 0.000 1.666 119 N HN 0.088 8.407 8.380 -0.102 0.000 0.484 120 V N -0.190 119.681 119.914 -0.073 0.000 2.806 120 V HA 0.073 4.160 4.120 -0.055 0.000 0.239 120 V C -0.384 175.679 176.094 -0.052 0.000 1.113 120 V CA 1.009 63.274 62.300 -0.057 0.000 1.137 120 V CB 0.840 32.633 31.823 -0.050 0.000 0.865 120 V HN 0.113 8.256 8.190 -0.078 0.000 0.482 121 I N -0.134 120.403 120.570 -0.054 0.000 2.437 121 I HA 0.147 4.292 4.170 -0.043 0.000 0.298 121 I C -1.645 174.446 176.117 -0.042 0.000 0.984 121 I CA -1.920 59.352 61.300 -0.047 0.000 1.214 121 I CB 0.223 38.193 38.000 -0.050 0.000 1.365 121 I HN -0.747 7.426 8.210 -0.061 0.000 0.469 122 E N 4.221 124.404 120.200 -0.030 0.000 2.294 122 E HA 0.439 4.898 4.350 -0.020 -0.120 0.272 122 E C -1.606 174.995 176.600 0.002 0.000 0.896 122 E CA -1.158 55.231 56.400 -0.019 0.000 0.802 122 E CB 2.255 31.938 29.700 -0.028 0.000 1.267 122 E HN 0.156 8.499 8.360 -0.028 0.000 0.406 123 I N -1.074 119.512 120.570 0.027 0.000 2.478 123 I HA 0.417 4.610 4.170 0.039 0.000 0.287 123 I C 0.107 176.262 176.117 0.063 0.000 1.042 123 I CA -1.441 59.892 61.300 0.054 0.000 1.067 123 I CB 1.082 39.138 38.000 0.093 0.000 1.233 123 I HN 0.361 8.589 8.210 0.030 0.000 0.431 124 G N 7.637 116.468 108.800 0.052 0.000 2.596 124 G HA2 -0.459 3.526 3.960 0.042 0.000 0.295 124 G HA3 -0.459 3.538 3.960 0.062 0.000 0.295 124 G C -0.280 174.646 174.900 0.044 0.000 1.240 124 G CA 1.202 46.332 45.100 0.051 0.000 0.985 124 G HN 0.490 8.806 8.290 0.043 0.000 0.555 125 D N 2.759 123.190 120.400 0.052 0.000 2.340 125 D HA -0.083 4.576 4.640 0.032 0.000 0.220 125 D C -0.496 175.843 176.300 0.065 0.000 1.039 125 D CA 0.478 54.507 54.000 0.048 0.000 0.866 125 D CB -0.624 40.206 40.800 0.048 0.000 0.913 125 D HN 0.229 8.634 8.370 0.058 0.000 0.523 126 L N -1.488 119.788 121.223 0.088 0.000 2.312 126 L HA 0.245 4.666 4.340 0.135 0.000 0.281 126 L C -0.869 176.018 176.870 0.029 0.000 1.070 126 L CA -0.540 54.372 54.840 0.119 0.000 0.805 126 L CB 0.595 42.792 42.059 0.231 0.000 1.174 126 L HN -0.534 7.664 8.230 0.085 0.083 0.434 127 T N 4.812 119.333 114.554 -0.054 0.000 2.881 127 T HA 0.405 4.723 4.350 -0.053 0.000 0.291 127 T C -1.672 172.934 174.700 -0.156 0.000 0.990 127 T CA -0.578 61.470 62.100 -0.086 0.000 0.976 127 T CB 1.727 70.545 68.868 -0.083 0.000 0.970 127 T HN 0.047 8.226 8.240 -0.103 0.000 0.438 128 I N 6.519 127.017 120.570 -0.120 0.000 2.378 128 I HA 0.198 4.249 4.170 -0.199 0.000 0.291 128 I C -1.753 174.297 176.117 -0.112 0.000 0.992 128 I CA -2.402 58.815 61.300 -0.137 0.000 1.154 128 I CB 0.811 38.759 38.000 -0.087 0.000 1.315 128 I HN 0.083 8.244 8.210 -0.081 0.000 0.448 129 S N 7.013 122.637 115.700 -0.128 0.000 2.505 129 S HA 0.562 4.969 4.470 -0.105 0.000 0.280 129 S C -1.497 173.043 174.600 -0.100 0.000 1.197 129 S CA -2.665 55.464 58.200 -0.119 0.000 1.138 129 S CB 0.247 63.354 63.200 -0.155 0.000 1.010 129 S HN 0.627 8.847 8.310 -0.150 0.000 0.480 130 P HA -0.017 4.374 4.420 -0.047 0.000 0.222 130 P C 0.736 178.003 177.300 -0.054 0.000 1.153 130 P CA 2.028 65.097 63.100 -0.051 0.000 0.798 130 P CB 0.212 31.893 31.700 -0.031 0.000 0.796 131 D N 0.197 120.560 120.400 -0.062 0.000 2.117 131 D HA -0.261 4.353 4.640 -0.043 0.000 0.197 131 D C 0.123 176.381 176.300 -0.070 0.000 0.987 131 D CA 2.545 56.511 54.000 -0.057 0.000 0.829 131 D CB -0.430 40.335 40.800 -0.059 0.000 0.961 131 D HN 0.400 8.730 8.370 -0.067 0.000 0.460 132 E N -2.013 118.123 120.200 -0.106 0.000 2.465 132 E HA -0.009 4.274 4.350 -0.112 0.000 0.191 132 E C -1.176 175.356 176.600 -0.114 0.000 1.053 132 E CA -0.564 55.752 56.400 -0.139 0.000 0.869 132 E CB -0.560 28.990 29.700 -0.250 0.000 0.977 132 E HN 0.231 8.521 8.360 -0.116 0.000 0.483 133 E N -3.017 117.132 120.200 -0.085 0.000 2.222 133 E HA -0.441 3.875 4.350 -0.057 0.000 0.189 133 E C -2.141 174.402 176.600 -0.096 0.000 1.415 133 E CA 0.976 57.335 56.400 -0.069 0.000 0.689 133 E CB -2.211 27.465 29.700 -0.041 0.000 1.107 133 E HN -0.462 7.619 8.360 -0.078 0.232 0.350 134 K N -1.459 118.869 120.400 -0.120 0.000 2.535 134 K HA 0.458 4.697 4.320 -0.135 0.000 0.251 134 K C -2.803 173.700 176.600 -0.161 0.000 0.942 134 K CA -0.762 55.438 56.287 -0.145 0.000 0.798 134 K CB 3.976 36.367 32.500 -0.181 0.000 1.267 134 K HN 0.032 8.104 8.250 -0.116 0.108 0.434 135 I N 5.058 125.521 120.570 -0.177 0.000 2.460 135 I HA 0.166 4.169 4.170 -0.280 0.000 0.298 135 I C -1.909 173.979 176.117 -0.381 0.000 0.989 135 I CA -1.376 59.756 61.300 -0.279 0.000 1.173 135 I CB 3.010 40.886 38.000 -0.207 0.000 1.338 135 I HN -0.189 7.926 8.210 -0.159 0.000 0.456 136 I N 3.261 123.506 120.570 -0.542 0.000 2.533 136 I HA 0.695 4.910 4.170 -0.286 -0.217 0.290 136 I C -1.459 174.317 176.117 -0.568 0.000 1.056 136 I CA -1.610 59.443 61.300 -0.412 0.000 1.057 136 I CB 3.002 40.871 38.000 -0.218 0.000 1.240 136 I HN 0.007 7.867 8.210 -0.583 0.000 0.423 137 Y N 4.930 125.237 120.300 0.012 0.000 2.406 137 Y HA 0.334 4.895 4.550 0.018 0.000 0.340 137 Y C 0.100 176.009 175.900 0.015 0.000 0.975 137 Y CA -1.572 56.539 58.100 0.019 0.000 1.056 137 Y CB 3.200 41.677 38.460 0.029 0.000 1.210 137 Y HN 0.253 8.506 8.280 -0.046 0.000 0.448 138 K N 2.244 122.752 120.400 0.180 0.000 3.088 138 K HA -0.462 3.907 4.320 0.082 0.000 0.273 138 K C -0.073 176.566 176.600 0.065 0.000 1.111 138 K CA 0.942 57.290 56.287 0.100 0.000 0.803 138 K CB -2.262 30.295 32.500 0.094 0.000 1.226 138 K HN 1.068 9.440 8.250 0.203 0.000 0.485 139 G N -4.986 103.842 108.800 0.047 0.000 2.143 139 G HA2 -0.491 3.471 3.960 0.003 0.000 0.249 139 G HA3 -0.491 3.481 3.960 0.021 0.000 0.249 139 G C -0.872 174.039 174.900 0.018 0.000 0.981 139 G CA -0.107 45.004 45.100 0.020 0.000 0.665 139 G HN 0.456 8.738 8.290 0.050 0.038 0.528 140 R N 0.647 121.167 120.500 0.034 0.000 2.229 140 R HA 0.117 4.471 4.340 0.024 0.000 0.328 140 R C -0.757 175.543 176.300 -0.001 0.000 1.009 140 R CA -1.203 54.916 56.100 0.033 0.000 0.864 140 R CB 0.937 31.281 30.300 0.073 0.000 1.085 140 R HN 0.095 8.205 8.270 0.057 0.194 0.453 141 E N 5.301 125.494 120.200 -0.011 0.000 2.259 141 E HA 0.164 4.469 4.350 -0.075 0.000 0.281 141 E C -0.763 175.818 176.600 -0.032 0.000 1.027 141 E CA -0.089 56.288 56.400 -0.038 0.000 0.838 141 E CB 1.024 30.712 29.700 -0.019 0.000 1.066 141 E HN 0.304 8.664 8.360 0.000 0.000 0.401 142 V N 1.597 121.474 119.914 -0.062 0.000 2.760 142 V HA 0.444 4.535 4.120 -0.048 0.000 0.309 142 V C -1.417 174.605 176.094 -0.121 0.000 1.077 142 V CA -2.001 60.261 62.300 -0.063 0.000 0.910 142 V CB 2.466 34.282 31.823 -0.012 0.000 1.008 142 V HN 0.365 8.497 8.190 -0.098 0.000 0.424 143 E N 4.097 124.209 120.200 -0.146 0.000 2.314 143 E HA 0.109 4.372 4.350 -0.144 0.000 0.262 143 E C -0.571 175.822 176.600 -0.345 0.000 1.093 143 E CA -0.262 56.030 56.400 -0.180 0.000 0.908 143 E CB 1.143 30.763 29.700 -0.133 0.000 1.091 143 E HN 0.124 8.409 8.360 -0.125 0.000 0.425 144 V N -1.379 118.345 119.914 -0.316 0.000 2.925 144 V HA 0.304 3.821 4.120 -1.004 0.000 0.311 144 V C -1.234 174.731 176.094 -0.216 0.000 1.104 144 V CA -1.675 60.336 62.300 -0.483 0.000 0.954 144 V CB 2.978 34.639 31.823 -0.270 0.000 1.022 144 V HN 0.062 8.134 8.190 -0.197 0.000 0.427 145 K N 3.567 123.882 120.400 -0.141 0.000 2.788 145 K HA 0.173 4.515 4.320 0.038 0.000 0.247 145 K C -1.253 175.421 176.600 0.123 0.000 1.442 145 K CA 0.001 56.304 56.287 0.026 0.000 0.859 145 K CB -0.764 31.762 32.500 0.044 0.000 1.359 145 K HN 0.121 8.229 8.250 -0.236 0.000 0.502 146 G N 1.175 110.095 108.800 0.200 0.000 0.000 146 G HA2 -0.002 4.034 3.960 0.126 0.000 0.000 146 G HA3 -0.002 4.119 3.960 0.268 0.000 0.000 146 G C -1.300 173.701 174.900 0.168 0.000 0.000 146 G CA 0.167 45.389 45.100 0.202 0.000 0.000 146 G HN -0.565 7.847 8.290 0.202 0.000 0.000 147 K N -1.284 119.174 120.400 0.098 0.000 2.103 147 K HA -0.017 4.475 4.320 0.039 -0.149 0.204 147 K C -0.641 175.967 176.600 0.013 0.000 1.052 147 K CA 2.963 59.279 56.287 0.047 0.000 0.945 147 K CB -1.111 31.408 32.500 0.033 0.000 0.722 147 K HN 0.236 8.540 8.250 0.090 0.000 0.443 148 P HA -0.146 4.165 4.420 -0.181 0.000 0.216 148 P C 1.414 178.510 177.300 -0.341 0.000 1.150 148 P CA 2.510 65.459 63.100 -0.251 0.000 0.837 148 P CB -0.181 31.261 31.700 -0.429 0.000 0.786 149 F N -4.322 115.648 119.950 0.034 0.000 2.569 149 F HA -0.004 4.557 4.527 0.055 0.000 0.295 149 F C 1.960 177.780 175.800 0.034 0.000 1.115 149 F CA 1.889 59.914 58.000 0.042 0.000 1.450 149 F CB -0.165 38.858 39.000 0.039 0.000 1.107 149 F HN -0.445 7.929 8.300 0.141 0.011 0.563 150 E N 2.142 122.445 120.200 0.171 0.000 2.049 150 E HA -0.446 3.957 4.350 0.088 0.000 0.198 150 E C 2.093 178.743 176.600 0.084 0.000 1.007 150 E CA 3.398 59.851 56.400 0.088 0.000 0.809 150 E CB -0.062 29.652 29.700 0.024 0.000 0.749 150 E HN -0.472 7.853 8.360 0.163 0.133 0.450 151 V N -0.537 119.419 119.914 0.071 0.000 2.407 151 V HA -0.403 3.812 4.120 0.159 0.000 0.248 151 V C 0.988 177.162 176.094 0.133 0.000 1.055 151 V CA 3.531 65.898 62.300 0.113 0.000 1.049 151 V CB 0.054 31.919 31.823 0.069 0.000 0.662 151 V HN -0.799 7.416 8.190 0.042 0.000 0.455 152 L N -2.051 119.236 121.223 0.106 0.000 2.079 152 L HA -0.329 4.071 4.340 0.101 0.000 0.210 152 L C 1.629 178.574 176.870 0.125 0.000 1.081 152 L CA 3.159 58.075 54.840 0.126 0.000 0.752 152 L CB -0.419 41.752 42.059 0.187 0.000 0.896 152 L HN -0.572 7.618 8.230 0.084 0.091 0.433 153 T N -2.033 112.600 114.554 0.132 0.000 3.023 153 T HA -0.250 4.141 4.350 0.069 0.000 0.266 153 T C 1.068 175.845 174.700 0.129 0.000 1.093 153 T CA 3.493 65.651 62.100 0.097 0.000 1.129 153 T CB -0.556 68.359 68.868 0.078 0.000 0.899 153 T HN -0.163 8.050 8.240 0.144 0.114 0.491 154 H N 4.160 123.259 119.070 0.048 0.000 2.261 154 H HA -0.216 4.399 4.556 0.099 0.000 0.301 154 H C 2.205 177.648 175.328 0.193 0.000 1.067 154 H CA 3.178 59.300 56.048 0.123 0.000 1.297 154 H CB 0.569 30.396 29.762 0.108 0.000 1.377 154 H HN -0.234 8.003 8.280 0.230 0.181 0.492 155 L N -3.302 117.825 121.223 -0.160 0.000 2.265 155 L HA -0.081 3.336 4.340 -1.538 0.000 0.215 155 L C 0.713 177.204 176.870 -0.631 0.000 1.117 155 L CA 2.262 56.655 54.840 -0.744 0.000 0.782 155 L CB -1.474 40.251 42.059 -0.556 0.000 0.914 155 L HN -0.558 7.687 8.230 0.027 0.000 0.441 156 A N -1.917 120.748 122.820 -0.258 0.000 1.908 156 A HA -0.222 3.990 4.320 -0.181 0.000 0.218 156 A C 1.828 179.301 177.584 -0.186 0.000 1.181 156 A CA 2.344 54.279 52.037 -0.170 0.000 0.627 156 A CB -0.150 18.827 19.000 -0.038 0.000 0.818 156 A HN -0.471 7.495 8.150 -0.116 0.114 0.445 157 R N -3.632 116.794 120.500 -0.124 0.000 2.041 157 R HA -0.129 4.167 4.340 -0.072 0.000 0.221 157 R C 1.886 178.118 176.300 -0.113 0.000 1.196 157 R CA 1.786 57.845 56.100 -0.069 0.000 0.969 157 R CB 0.488 30.805 30.300 0.029 0.000 0.858 157 R HN -0.667 7.476 8.270 -0.064 0.088 0.444 158 H N 1.204 120.169 119.070 -0.175 0.000 4.154 158 H HA -0.058 4.437 4.556 -0.102 0.000 0.224 158 H C -1.077 174.082 175.328 -0.281 0.000 1.227 158 H CA -0.346 55.593 56.048 -0.182 0.000 1.274 158 H CB -1.528 28.136 29.762 -0.163 0.000 1.426 158 H HN -0.483 7.880 8.280 0.139 0.000 0.788 159 R N 1.504 121.693 120.500 -0.517 0.000 2.574 159 R HA 0.043 3.700 4.340 -1.139 0.000 0.266 159 R C -0.403 175.818 176.300 -0.133 0.000 1.157 159 R CA -1.431 54.284 56.100 -0.642 0.000 1.187 159 R CB 1.031 30.978 30.300 -0.588 0.000 1.179 159 R HN 0.024 7.973 8.270 -0.332 0.122 0.600 160 D N -2.799 117.707 120.400 0.176 0.000 2.708 160 D HA -0.363 4.617 4.640 0.420 -0.089 0.236 160 D C -1.896 174.518 176.300 0.190 0.000 1.146 160 D CA 1.420 55.598 54.000 0.296 0.000 0.662 160 D CB -1.355 39.602 40.800 0.260 0.000 1.059 160 D HN 0.244 8.870 8.370 0.427 0.000 0.428 161 Q N -6.957 112.946 119.800 0.171 0.000 2.685 161 Q HA 0.230 4.652 4.340 0.136 0.000 0.301 161 Q C -1.717 174.383 176.000 0.167 0.000 0.924 161 Q CA -1.697 54.193 55.803 0.145 0.000 0.755 161 Q CB 2.480 31.294 28.738 0.127 0.000 1.470 161 Q HN -0.535 7.862 8.270 0.211 0.000 0.434 162 I N -0.484 120.173 120.570 0.146 0.000 2.634 162 I HA -0.140 4.116 4.170 0.144 0.000 0.284 162 I C -0.545 175.686 176.117 0.190 0.000 1.124 162 I CA -0.444 60.944 61.300 0.146 0.000 1.417 162 I CB -0.899 37.165 38.000 0.107 0.000 1.396 162 I HN 0.205 8.491 8.210 0.126 0.000 0.571 163 V N 6.886 126.930 119.914 0.217 0.000 2.447 163 V HA 0.192 4.453 4.120 0.235 0.000 0.292 163 V C -1.767 174.473 176.094 0.243 0.000 1.021 163 V CA -0.684 61.770 62.300 0.257 0.000 0.850 163 V CB 2.647 34.670 31.823 0.333 0.000 1.005 163 V HN 0.675 8.989 8.190 0.206 0.000 0.426 164 S N 5.641 121.455 115.700 0.191 0.000 2.693 164 S HA 0.128 4.724 4.470 0.210 0.000 0.276 164 S C 1.107 175.820 174.600 0.189 0.000 1.192 164 S CA -1.329 56.981 58.200 0.183 0.000 0.994 164 S CB 1.326 64.600 63.200 0.122 0.000 1.012 164 S HN 0.073 8.481 8.310 0.163 0.000 0.550 165 K N 2.784 123.298 120.400 0.191 0.000 2.063 165 K HA -0.330 4.069 4.320 0.132 0.000 0.208 165 K C 2.183 178.845 176.600 0.104 0.000 1.048 165 K CA 3.949 60.324 56.287 0.146 0.000 0.928 165 K CB -0.156 32.429 32.500 0.143 0.000 0.713 165 K HN 0.744 9.110 8.250 0.194 0.000 0.442 166 E N -2.720 117.535 120.200 0.092 0.000 2.265 166 E HA -0.318 4.069 4.350 0.063 0.000 0.196 166 E C 1.881 178.529 176.600 0.079 0.000 0.996 166 E CA 2.465 58.908 56.400 0.072 0.000 0.832 166 E CB -0.754 28.980 29.700 0.058 0.000 0.756 166 E HN 0.101 8.518 8.360 0.096 0.000 0.491 167 Q N 0.294 120.153 119.800 0.097 0.000 2.020 167 Q HA -0.228 4.154 4.340 0.070 0.000 0.202 167 Q C 2.463 178.529 176.000 0.110 0.000 0.982 167 Q CA 2.803 58.665 55.803 0.099 0.000 0.838 167 Q CB -0.683 28.131 28.738 0.126 0.000 0.899 167 Q HN -0.667 7.500 8.270 0.110 0.169 0.423 168 L N -1.731 119.579 121.223 0.146 0.000 2.046 168 L HA -0.418 4.048 4.340 0.210 0.000 0.208 168 L C 2.461 179.367 176.870 0.059 0.000 1.077 168 L CA 2.534 57.458 54.840 0.140 0.000 0.747 168 L CB -0.468 41.670 42.059 0.132 0.000 0.896 168 L HN -0.741 7.575 8.230 0.144 0.000 0.432 169 L N -0.340 120.932 121.223 0.082 0.000 1.943 169 L HA -0.356 4.057 4.340 0.122 0.000 0.215 169 L C 2.833 179.816 176.870 0.188 0.000 1.074 169 L CA 3.072 57.978 54.840 0.111 0.000 0.759 169 L CB -1.348 40.757 42.059 0.076 0.000 0.888 169 L HN -0.579 7.696 8.230 0.083 0.005 0.433 170 D N -0.286 120.205 120.400 0.152 0.000 2.311 170 D HA -0.216 4.655 4.640 0.386 0.000 0.212 170 D C 1.221 177.636 176.300 0.191 0.000 0.972 170 D CA 2.626 56.776 54.000 0.249 0.000 0.887 170 D CB 0.003 40.881 40.800 0.131 0.000 0.915 170 D HN -0.160 8.270 8.370 0.099 0.000 0.497 171 A N -3.735 119.053 122.820 -0.053 0.000 2.275 171 A HA 0.075 4.174 4.320 -0.368 0.000 0.212 171 A C 0.008 177.335 177.584 -0.428 0.000 1.201 171 A CA 1.185 52.970 52.037 -0.420 0.000 0.843 171 A CB 0.937 19.314 19.000 -1.039 0.000 0.873 171 A HN -0.320 7.646 8.150 -0.023 0.170 0.492 172 I N -4.417 116.069 120.570 -0.139 0.000 3.789 172 I HA 0.159 4.145 4.170 -0.307 0.000 0.263 172 I C -0.973 175.249 176.117 0.175 0.000 1.013 172 I CA 0.045 61.272 61.300 -0.121 0.000 2.054 172 I CB 2.695 40.687 38.000 -0.013 0.000 1.612 172 I HN -0.217 7.826 8.210 0.075 0.212 0.449 173 W N -4.222 117.044 121.300 -0.056 0.000 3.446 173 W HA -0.130 4.508 4.660 -0.038 0.000 0.334 173 W C -1.655 174.849 176.519 -0.026 0.000 0.538 173 W CA -0.460 56.863 57.345 -0.037 0.000 0.672 173 W CB 1.498 30.940 29.460 -0.031 0.000 1.253 173 W HN -0.895 7.481 8.180 0.326 0.000 0.484 174 E N -1.484 118.780 120.200 0.107 0.000 2.476 174 E HA -0.094 4.298 4.350 0.069 0.000 0.267 174 E C -0.124 176.460 176.600 -0.026 0.000 1.111 174 E CA 1.105 57.526 56.400 0.035 0.000 1.903 174 E CB 0.738 30.442 29.700 0.007 0.000 3.037 174 E HN 0.049 8.389 8.360 -0.034 0.000 1.041 175 E N 0.491 120.626 120.200 -0.108 0.000 2.006 175 E HA -0.143 4.168 4.350 -0.066 0.000 0.192 175 E C 0.113 176.654 176.600 -0.098 0.000 0.993 175 E CA 4.144 60.480 56.400 -0.108 0.000 0.808 175 E CB -1.671 27.941 29.700 -0.147 0.000 0.764 175 E HN 0.255 8.516 8.360 -0.165 0.000 0.449 176 P HA -0.144 4.234 4.420 -0.071 0.000 0.217 176 P C 0.254 177.572 177.300 0.029 0.000 1.148 176 P CA 1.992 65.041 63.100 -0.085 0.000 0.828 176 P CB -0.556 31.044 31.700 -0.167 0.000 0.783 177 E N -4.938 115.305 120.200 0.070 0.000 2.502 177 E HA -0.025 4.387 4.350 0.103 0.000 0.194 177 E C -0.761 175.868 176.600 0.048 0.000 1.062 177 E CA -0.346 56.112 56.400 0.096 0.000 0.867 177 E CB -0.434 29.350 29.700 0.140 0.000 0.888 177 E HN -0.142 8.225 8.360 0.049 0.022 0.510 178 M N -4.069 115.543 119.600 0.020 0.000 2.545 178 M HA -0.514 4.000 4.480 -0.003 -0.036 0.192 178 M C -0.431 175.878 176.300 0.016 0.000 0.512 178 M CA 1.164 56.470 55.300 0.010 0.000 0.508 178 M CB -2.245 30.362 32.600 0.012 0.000 1.844 178 M HN 0.126 8.191 8.290 0.005 0.228 0.756 179 V N -1.040 118.888 119.914 0.023 0.000 3.503 179 V HA -0.074 4.061 4.120 0.024 0.000 0.300 179 V C -0.623 175.479 176.094 0.014 0.000 1.099 179 V CA 0.924 63.239 62.300 0.024 0.000 1.117 179 V CB 1.241 33.087 31.823 0.037 0.000 1.122 179 V HN -0.473 7.702 8.190 0.028 0.032 0.476 180 T N 2.907 117.469 114.554 0.013 0.000 2.834 180 T HA 0.129 4.483 4.350 0.006 0.000 0.298 180 T C -1.633 173.071 174.700 0.007 0.000 0.966 180 T CA -2.172 59.933 62.100 0.008 0.000 1.141 180 T CB -0.216 68.656 68.868 0.008 0.000 0.905 180 T HN -0.117 8.132 8.240 0.015 0.000 0.535 181 P HA -0.324 4.258 4.420 0.000 -0.161 0.269 181 P C -0.265 177.040 177.300 0.008 0.000 1.200 181 P CA 0.324 63.425 63.100 0.003 0.000 0.779 181 P CB 0.465 32.166 31.700 0.000 0.000 0.841 182 N N -3.603 115.104 118.700 0.010 0.000 2.714 182 N HA -0.467 4.285 4.740 0.020 0.000 0.253 182 N C -0.412 175.108 175.510 0.016 0.000 1.024 182 N CA 0.921 53.980 53.050 0.016 0.000 0.726 182 N CB -1.795 36.702 38.487 0.016 0.000 0.908 182 N HN 0.112 8.634 8.380 0.008 -0.137 0.542 183 V N -0.211 119.713 119.914 0.017 0.000 2.719 183 V HA -0.215 3.912 4.120 0.011 0.000 0.252 183 V C 0.662 176.763 176.094 0.010 0.000 1.065 183 V CA 2.733 65.042 62.300 0.015 0.000 1.086 183 V CB 0.555 32.391 31.823 0.022 0.000 0.700 183 V HN -0.384 7.817 8.190 0.019 0.000 0.467 184 I N -1.797 118.783 120.570 0.015 0.000 2.335 184 I HA -0.424 3.739 4.170 -0.011 0.000 0.251 184 I C 2.287 178.400 176.117 -0.007 0.000 1.129 184 I CA 2.514 63.815 61.300 0.002 0.000 1.402 184 I CB -1.499 36.514 38.000 0.022 0.000 1.069 184 I HN 0.050 8.273 8.210 0.023 0.000 0.424 185 E N -0.483 119.726 120.200 0.015 0.000 2.007 185 E HA -0.382 3.993 4.350 0.042 0.000 0.194 185 E C 2.239 178.843 176.600 0.007 0.000 0.999 185 E CA 3.538 59.953 56.400 0.024 0.000 0.811 185 E CB -0.146 29.572 29.700 0.031 0.000 0.762 185 E HN -0.279 8.076 8.360 0.021 0.017 0.450 186 V N -3.585 116.331 119.914 0.003 0.000 2.548 186 V HA -0.291 3.828 4.120 -0.001 0.000 0.249 186 V C 1.651 177.734 176.094 -0.019 0.000 1.055 186 V CA 3.516 65.813 62.300 -0.005 0.000 1.065 186 V CB -0.696 31.125 31.823 -0.003 0.000 0.681 186 V HN -0.545 7.648 8.190 0.006 0.000 0.462 187 A N -0.147 122.659 122.820 -0.023 0.000 1.930 187 A HA -0.260 4.038 4.320 -0.036 0.000 0.217 187 A C 1.849 179.398 177.584 -0.058 0.000 1.175 187 A CA 3.053 55.069 52.037 -0.036 0.000 0.627 187 A CB -0.658 18.326 19.000 -0.025 0.000 0.815 187 A HN 0.121 8.246 8.150 -0.015 0.015 0.443 188 I N -1.454 119.064 120.570 -0.085 0.000 2.277 188 I HA -0.364 3.719 4.170 -0.146 0.000 0.243 188 I C 1.269 177.333 176.117 -0.089 0.000 1.094 188 I CA 1.890 63.099 61.300 -0.152 0.000 1.393 188 I CB 0.185 37.981 38.000 -0.340 0.000 1.078 188 I HN -0.147 8.019 8.210 -0.073 0.000 0.417 189 N N -0.600 118.076 118.700 -0.041 0.000 2.205 189 N HA -0.342 4.407 4.740 0.015 0.000 0.186 189 N C 2.774 178.274 175.510 -0.016 0.000 1.015 189 N CA 3.378 56.426 53.050 -0.004 0.000 0.862 189 N CB -0.361 38.135 38.487 0.015 0.000 0.986 189 N HN -0.494 7.865 8.380 -0.035 0.000 0.429 190 Q N -0.096 119.688 119.800 -0.027 0.000 2.061 190 Q HA -0.172 4.153 4.340 -0.024 0.000 0.195 190 Q C 2.238 178.214 176.000 -0.040 0.000 0.967 190 Q CA 2.797 58.581 55.803 -0.031 0.000 0.829 190 Q CB 0.379 29.096 28.738 -0.034 0.000 0.900 190 Q HN -0.611 7.625 8.270 -0.031 0.016 0.450 191 I N 0.039 120.580 120.570 -0.049 0.000 2.236 191 I HA -0.580 3.553 4.170 -0.061 0.000 0.249 191 I C 2.182 178.277 176.117 -0.037 0.000 1.102 191 I CA 3.736 65.007 61.300 -0.050 0.000 1.365 191 I CB -0.301 37.672 38.000 -0.046 0.000 1.051 191 I HN -0.326 7.853 8.210 -0.051 0.000 0.420 192 R N -2.658 117.823 120.500 -0.032 0.000 2.062 192 R HA -0.364 3.965 4.340 -0.019 0.000 0.229 192 R C 2.155 178.440 176.300 -0.026 0.000 1.128 192 R CA 3.498 59.585 56.100 -0.022 0.000 0.960 192 R CB -0.225 30.071 30.300 -0.007 0.000 0.855 192 R HN -0.252 7.978 8.270 -0.038 0.017 0.432 193 Q N -1.186 118.600 119.800 -0.024 0.000 2.437 193 Q HA -0.242 4.085 4.340 -0.022 0.000 0.210 193 Q C 0.937 176.918 176.000 -0.032 0.000 0.972 193 Q CA 2.416 58.205 55.803 -0.024 0.000 0.903 193 Q CB -0.220 28.508 28.738 -0.018 0.000 0.967 193 Q HN -0.531 7.656 8.270 -0.022 0.070 0.486 194 K N -5.176 115.200 120.400 -0.040 0.000 2.360 194 K HA 0.090 4.385 4.320 -0.043 0.000 0.196 194 K C 0.484 177.045 176.600 -0.065 0.000 1.049 194 K CA 0.766 57.024 56.287 -0.049 0.000 1.049 194 K CB 0.467 32.933 32.500 -0.055 0.000 0.881 194 K HN -0.253 7.854 8.250 -0.039 0.119 0.542 195 M N -0.314 119.248 119.600 -0.064 0.000 2.556 195 M HA 0.042 4.442 4.480 -0.132 0.000 0.259 195 M C 0.143 176.384 176.300 -0.098 0.000 1.175 195 M CA 2.952 58.198 55.300 -0.090 0.000 1.202 195 M CB 1.386 33.960 32.600 -0.044 0.000 1.298 195 M HN -0.294 7.836 8.290 -0.049 0.130 0.492 196 D N -0.540 119.820 120.400 -0.067 0.000 2.221 196 D HA -0.322 4.277 4.640 -0.067 0.000 0.204 196 D C 1.580 177.841 176.300 -0.064 0.000 0.982 196 D CA 3.045 57.007 54.000 -0.063 0.000 0.857 196 D CB -0.132 40.639 40.800 -0.049 0.000 0.934 196 D HN -0.494 7.845 8.370 -0.052 0.000 0.475 197 K N -2.049 118.314 120.400 -0.062 0.000 1.967 197 K HA -0.155 4.140 4.320 -0.042 0.000 0.212 197 K C -0.817 175.744 176.600 -0.066 0.000 1.044 197 K CA 3.433 59.689 56.287 -0.053 0.000 0.942 197 K CB -1.294 31.181 32.500 -0.042 0.000 0.726 197 K HN -0.092 8.091 8.250 -0.061 0.031 0.440 198 P HA -0.147 4.232 4.420 -0.069 0.000 0.215 198 P C 1.030 178.243 177.300 -0.144 0.000 1.157 198 P CA 1.885 64.914 63.100 -0.119 0.000 0.868 198 P CB 0.211 31.801 31.700 -0.182 0.000 0.788 199 L N -4.662 116.443 121.223 -0.196 0.000 2.095 199 L HA -0.262 4.002 4.340 -0.127 0.000 0.204 199 L C 1.221 178.052 176.870 -0.064 0.000 1.080 199 L CA 2.006 56.759 54.840 -0.144 0.000 0.759 199 L CB 0.063 42.028 42.059 -0.156 0.000 0.914 199 L HN -0.190 7.909 8.230 -0.218 0.000 0.439 200 G N -3.035 105.728 108.800 -0.062 0.000 2.205 200 G HA2 -0.381 3.658 3.960 -0.039 0.000 0.261 200 G HA3 -0.381 3.562 3.960 -0.029 0.000 0.261 200 G C -0.759 174.120 174.900 -0.034 0.000 0.980 200 G CA 0.894 45.970 45.100 -0.039 0.000 0.632 200 G HN -0.194 7.933 8.290 -0.078 0.116 0.533 201 I N 2.132 122.681 120.570 -0.035 0.000 2.404 201 I HA 0.201 4.351 4.170 -0.033 0.000 0.293 201 I C -0.817 175.267 176.117 -0.055 0.000 0.992 201 I CA -2.738 58.543 61.300 -0.032 0.000 1.149 201 I CB 0.502 38.497 38.000 -0.007 0.000 1.315 201 I HN -0.432 7.651 8.210 -0.041 0.103 0.446 202 S N 5.548 121.203 115.700 -0.075 0.000 2.565 202 S HA 0.095 4.499 4.470 -0.110 0.000 0.274 202 S C 0.175 174.663 174.600 -0.187 0.000 1.309 202 S CA -0.157 57.973 58.200 -0.117 0.000 1.043 202 S CB 1.291 64.426 63.200 -0.108 0.000 0.939 202 S HN 0.410 8.680 8.310 -0.066 0.000 0.504 203 T N -2.854 111.513 114.554 -0.312 0.000 3.567 203 T HA 0.186 4.328 4.350 -0.474 -0.077 0.314 203 T C -1.535 172.518 174.700 -1.077 0.000 0.942 203 T CA -0.605 61.122 62.100 -0.622 0.000 0.997 203 T CB 0.887 69.423 68.868 -0.553 0.000 1.205 203 T HN 0.074 8.146 8.240 -0.280 0.000 0.518 204 V N -3.117 116.456 119.914 -0.569 0.000 2.760 204 V HA 0.569 4.499 4.120 -0.515 -0.119 0.309 204 V C -1.593 174.406 176.094 -0.158 0.000 1.077 204 V CA -2.251 59.820 62.300 -0.381 0.000 0.910 204 V CB 3.104 34.835 31.823 -0.154 0.000 1.008 204 V HN -0.620 7.353 8.190 -0.363 0.000 0.424 205 E N 5.255 125.404 120.200 -0.085 0.000 2.234 205 E HA 0.372 4.676 4.350 -0.077 0.000 0.266 205 E C -1.525 175.026 176.600 -0.082 0.000 0.877 205 E CA -1.686 54.669 56.400 -0.075 0.000 0.758 205 E CB 3.756 33.396 29.700 -0.101 0.000 1.170 205 E HN 0.340 8.663 8.360 -0.061 0.000 0.415 206 T N 5.792 120.250 114.554 -0.161 0.000 2.767 206 T HA 0.331 4.330 4.350 -0.779 -0.116 0.284 206 T C -1.011 173.504 174.700 -0.308 0.000 0.973 206 T CA -0.985 60.846 62.100 -0.448 0.000 0.996 206 T CB 0.381 68.991 68.868 -0.431 0.000 0.927 206 T HN 0.275 8.448 8.240 -0.111 0.000 0.456 207 V N 5.398 125.118 119.914 -0.323 0.000 3.147 207 V HA 0.467 4.495 4.120 -0.153 0.000 0.306 207 V C -1.424 174.574 176.094 -0.161 0.000 1.209 207 V CA -2.901 59.290 62.300 -0.181 0.000 1.023 207 V CB 3.136 34.889 31.823 -0.117 0.000 1.059 207 V HN 0.834 8.760 8.190 -0.440 0.000 0.435 208 R N 0.803 121.241 120.500 -0.104 0.000 2.276 208 R HA -0.136 4.156 4.340 -0.080 0.000 0.196 208 R C 1.851 178.123 176.300 -0.046 0.000 0.961 208 R CA 1.283 57.341 56.100 -0.071 0.000 1.024 208 R CB 0.154 30.423 30.300 -0.051 0.000 0.940 208 R HN 0.306 8.522 8.270 -0.090 0.000 0.480 209 R N -1.779 118.695 120.500 -0.044 0.000 2.105 209 R HA -0.232 4.097 4.340 -0.018 0.000 0.239 209 R C 0.914 177.207 176.300 -0.012 0.000 1.135 209 R CA 2.251 58.336 56.100 -0.024 0.000 0.967 209 R CB -0.177 30.110 30.300 -0.022 0.000 0.861 209 R HN 0.224 8.414 8.270 -0.056 0.045 0.442 210 R N -5.924 114.567 120.500 -0.015 0.000 3.578 210 R HA 0.107 4.457 4.340 0.017 0.000 0.131 210 R C -0.562 175.749 176.300 0.019 0.000 0.722 210 R CA -0.266 55.842 56.100 0.012 0.000 1.328 210 R CB 3.240 33.557 30.300 0.029 0.000 1.650 210 R HN -0.259 7.979 8.270 -0.036 0.010 0.485 211 G N -2.722 106.071 108.800 -0.010 0.000 2.401 211 G HA2 0.014 3.928 3.960 -0.077 0.000 0.068 211 G HA3 0.014 4.054 3.960 0.133 0.000 0.068 211 G C -2.718 172.086 174.900 -0.161 0.000 0.911 211 G CA 0.515 45.609 45.100 -0.011 0.000 1.242 211 G HN -0.624 7.646 8.290 -0.032 0.000 0.504 212 Y N 1.543 121.876 120.300 0.055 0.000 2.331 212 Y HA 0.741 5.490 4.550 0.026 -0.183 0.338 212 Y C -1.538 174.404 175.900 0.069 0.000 0.992 212 Y CA -0.811 57.321 58.100 0.053 0.000 1.121 212 Y CB 2.938 41.443 38.460 0.075 0.000 1.184 212 Y HN 0.010 8.529 8.280 0.398 0.000 0.469 213 R N 3.707 124.286 120.500 0.131 0.000 2.295 213 R HA 0.280 4.709 4.340 0.149 0.000 0.324 213 R C -1.942 174.415 176.300 0.095 0.000 0.968 213 R CA -1.269 54.895 56.100 0.107 0.000 0.837 213 R CB 2.394 32.711 30.300 0.029 0.000 1.133 213 R HN 0.962 9.157 8.270 0.053 0.107 0.450 214 F N 9.466 129.430 119.950 0.023 0.000 2.404 214 F HA 0.326 4.991 4.527 -0.017 -0.148 0.358 214 F C -1.491 174.289 175.800 -0.033 0.000 1.120 214 F CA -0.683 57.303 58.000 -0.023 0.000 1.144 214 F CB 2.135 41.082 39.000 -0.088 0.000 1.133 214 F HN 0.183 8.651 8.300 0.280 0.000 0.495 215 C N 8.038 127.232 119.300 -0.177 0.000 2.417 215 C HA 0.358 4.835 4.460 0.028 0.000 0.324 215 C C -1.767 173.119 174.990 -0.174 0.000 1.240 215 C CA -3.138 55.791 59.018 -0.149 0.000 1.632 215 C CB 3.080 30.629 27.740 -0.318 0.000 2.241 215 C HN -0.142 7.762 8.230 -0.544 0.000 0.499 216 Y N 4.482 124.841 120.300 0.098 0.000 2.683 216 Y HA -0.028 4.633 4.550 0.185 0.000 0.340 216 Y C -1.932 173.979 175.900 0.019 0.000 1.245 216 Y CA -2.562 55.598 58.100 0.099 0.000 1.485 216 Y CB -1.391 37.117 38.460 0.080 0.000 1.328 216 Y HN 0.025 8.424 8.280 0.199 0.000 0.603 217 P HA -0.022 4.340 4.420 -0.097 0.000 0.296 217 P C -1.029 176.310 177.300 0.064 0.000 1.295 217 P CA -0.696 62.406 63.100 0.004 0.000 0.754 217 P CB 0.983 32.708 31.700 0.042 0.000 1.311 218 K N -3.021 117.400 120.400 0.035 0.000 2.542 218 K HA -0.072 4.274 4.320 0.044 0.000 0.276 218 K C -1.265 175.415 176.600 0.135 0.000 0.963 218 K CA -0.458 55.866 56.287 0.062 0.000 0.975 218 K CB -1.403 31.117 32.500 0.032 0.000 0.901 218 K HN -0.025 8.229 8.250 0.006 0.000 0.506 219 P HA -0.242 4.274 4.420 0.159 0.000 0.245 219 P C -0.718 176.629 177.300 0.078 0.000 1.123 219 P CA 0.724 63.897 63.100 0.123 0.000 0.853 219 P CB -0.648 31.100 31.700 0.079 0.000 0.786 220 A N 4.471 127.337 122.820 0.077 0.000 2.302 220 A HA -0.042 4.307 4.320 0.048 0.000 0.219 220 A C 0.333 177.927 177.584 0.018 0.000 1.243 220 A CA -0.179 51.887 52.037 0.048 0.000 0.856 220 A CB -0.112 18.923 19.000 0.059 0.000 0.893 220 A HN 0.322 8.531 8.150 0.098 0.000 0.491 221 C N 0.851 120.155 119.300 0.007 0.000 2.662 221 C HA -0.068 4.381 4.460 -0.018 0.000 0.420 221 C C -0.149 174.840 174.990 -0.001 0.000 1.314 221 C CA -0.466 58.547 59.018 -0.009 0.000 1.963 221 C CB 0.681 28.411 27.740 -0.017 0.000 2.686 221 C HN -0.447 7.688 8.230 0.015 0.103 0.609 222 E N 3.506 123.703 120.200 -0.006 0.000 2.413 222 E HA -0.040 4.311 4.350 0.001 0.000 0.263 222 E C -0.227 176.372 176.600 -0.002 0.000 1.015 222 E CA 0.181 56.580 56.400 -0.003 0.000 0.916 222 E CB 0.262 29.958 29.700 -0.007 0.000 0.947 222 E HN 0.042 8.395 8.360 -0.011 0.000 0.440 223 E N 0.000 120.201 120.200 0.001 0.000 2.725 223 E HA 0.000 4.352 4.350 0.003 0.000 0.291 223 E CA 0.000 56.401 56.400 0.002 0.000 0.976 223 E CB 0.000 29.702 29.700 0.003 0.000 0.812 223 E HN 0.000 8.361 8.360 0.002 0.000 0.440