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 2k0j_1_A DATA FIRST_RESID 2 DATA SEQUENCE DQLTEEQIAE FKEAFSLFDK DGDGTITTKE LGTVMRSLGQ NPTEAELQDM DATA SEQUENCE INEVDADGDG TIDFPEFLTM MARKMKDTDS EEEIREAFRV FDKDGNGYIS DATA SEQUENCE AAELRHVMTN LGEKLTDEEV DEMIREADID GDGQVNYEEF VQMMTAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 4.641 4.640 0.002 0.000 0.175 2 D C 0.000 176.301 176.300 0.001 0.000 2.045 2 D CA 0.000 54.001 54.000 0.001 0.000 0.868 2 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 3 Q N 2.725 122.527 119.800 0.003 0.000 1.640 3 Q HA -0.012 4.328 4.340 0.001 0.000 0.145 3 Q C -1.042 174.960 176.000 0.003 0.000 0.551 3 Q CA 0.130 55.933 55.803 0.001 0.000 0.876 3 Q CB 0.747 29.483 28.738 -0.003 0.000 0.958 3 Q HN 0.031 8.305 8.270 0.006 0.000 0.214 4 L N 1.666 122.890 121.223 0.003 0.000 2.785 4 L HA -0.218 4.362 4.340 0.000 -0.239 0.590 4 L C -0.801 176.063 176.870 -0.011 0.000 1.000 4 L CA 0.843 55.685 54.840 0.003 0.000 1.306 4 L CB -0.315 41.757 42.059 0.021 0.000 1.738 4 L HN 0.025 8.256 8.230 0.001 0.000 0.846 5 T N 0.600 115.134 114.554 -0.033 0.000 2.881 5 T HA 0.278 4.614 4.350 -0.024 0.000 0.278 5 T C 1.053 175.727 174.700 -0.044 0.000 0.982 5 T CA -1.888 60.189 62.100 -0.038 0.000 0.989 5 T CB 2.503 71.342 68.868 -0.049 0.000 1.058 5 T HN -0.363 8.016 8.240 -0.046 -0.167 0.529 6 E N 1.064 121.244 120.200 -0.032 0.000 2.150 6 E HA -0.415 3.928 4.350 -0.012 0.000 0.193 6 E C 2.176 178.748 176.600 -0.046 0.000 0.985 6 E CA 3.741 60.126 56.400 -0.025 0.000 0.814 6 E CB -0.192 29.500 29.700 -0.013 0.000 0.752 6 E HN 0.608 8.951 8.360 -0.027 0.000 0.466 7 E N -0.592 119.569 120.200 -0.064 0.000 2.152 7 E HA -0.218 4.095 4.350 -0.062 0.000 0.192 7 E C 1.817 178.318 176.600 -0.164 0.000 0.983 7 E CA 2.345 58.694 56.400 -0.085 0.000 0.818 7 E CB -0.668 28.988 29.700 -0.073 0.000 0.758 7 E HN 0.121 8.432 8.360 -0.057 0.015 0.467 8 Q N 0.326 119.998 119.800 -0.214 0.000 2.020 8 Q HA -0.257 3.923 4.340 -0.511 -0.147 0.202 8 Q C 2.391 178.036 176.000 -0.592 0.000 0.982 8 Q CA 2.986 58.529 55.803 -0.435 0.000 0.838 8 Q CB -0.028 28.516 28.738 -0.323 0.000 0.899 8 Q HN -0.706 7.367 8.270 -0.151 0.106 0.423 9 I N -1.159 119.262 120.570 -0.248 0.000 2.361 9 I HA -0.491 3.686 4.170 0.012 0.000 0.251 9 I C 1.622 177.747 176.117 0.013 0.000 1.133 9 I CA 3.243 64.514 61.300 -0.050 0.000 1.413 9 I CB -0.449 37.594 38.000 0.071 0.000 1.073 9 I HN -0.592 7.525 8.210 -0.156 0.000 0.424 10 A N -0.317 122.482 122.820 -0.034 0.000 1.902 10 A HA -0.346 4.022 4.320 0.080 0.000 0.217 10 A C 2.081 179.688 177.584 0.039 0.000 1.181 10 A CA 3.325 55.376 52.037 0.024 0.000 0.623 10 A CB -1.102 17.898 19.000 0.001 0.000 0.818 10 A HN -0.363 7.633 8.150 -0.079 0.107 0.443 11 E N -0.785 119.369 120.200 -0.076 0.000 2.077 11 E HA -0.333 4.046 4.350 0.048 0.000 0.193 11 E C 2.638 179.343 176.600 0.175 0.000 0.989 11 E CA 2.953 59.338 56.400 -0.024 0.000 0.800 11 E CB -0.082 29.515 29.700 -0.173 0.000 0.746 11 E HN -0.497 7.754 8.360 -0.182 0.000 0.452 12 F N -1.009 119.007 119.950 0.110 0.000 2.146 12 F HA 0.006 4.612 4.527 0.132 0.000 0.298 12 F C 2.548 178.536 175.800 0.314 0.000 1.096 12 F CA 0.191 58.274 58.000 0.139 0.000 1.275 12 F CB -0.662 38.329 39.000 -0.014 0.000 1.008 12 F HN -0.487 7.669 8.300 -0.239 0.000 0.480 13 K N -0.239 120.464 120.400 0.504 0.000 2.103 13 K HA -0.437 4.328 4.320 0.742 0.000 0.207 13 K C 2.085 178.941 176.600 0.427 0.000 1.048 13 K CA 3.656 60.259 56.287 0.526 0.000 0.930 13 K CB -0.310 32.412 32.500 0.371 0.000 0.716 13 K HN 0.116 8.609 8.250 0.404 0.000 0.444 14 E N -0.706 119.689 120.200 0.324 0.000 2.047 14 E HA -0.290 4.190 4.350 0.217 0.000 0.191 14 E C 2.205 178.993 176.600 0.314 0.000 0.987 14 E CA 2.896 59.451 56.400 0.258 0.000 0.799 14 E CB -0.048 29.766 29.700 0.191 0.000 0.752 14 E HN -0.536 7.985 8.360 0.293 0.015 0.449 15 A N -0.367 122.704 122.820 0.418 0.000 1.898 15 A HA -0.329 4.261 4.320 0.451 0.000 0.216 15 A C 1.362 179.287 177.584 0.568 0.000 1.181 15 A CA 3.165 55.523 52.037 0.536 0.000 0.620 15 A CB -0.562 18.813 19.000 0.624 0.000 0.819 15 A HN -0.474 7.927 8.150 0.419 0.000 0.442 16 F N -0.779 119.379 119.950 0.346 0.000 2.186 16 F HA -0.379 3.759 4.527 -0.648 0.000 0.299 16 F C 1.011 176.844 175.800 0.054 0.000 1.090 16 F CA 2.862 60.843 58.000 -0.031 0.000 1.307 16 F CB 0.516 39.619 39.000 0.172 0.000 1.019 16 F HN 0.217 8.946 8.300 0.716 0.000 0.489 17 S N 0.448 116.248 115.700 0.167 0.000 2.406 17 S HA -0.284 4.143 4.470 -0.071 0.000 0.228 17 S C 1.588 176.177 174.600 -0.017 0.000 1.020 17 S CA 3.255 61.476 58.200 0.036 0.000 0.965 17 S CB -0.461 62.810 63.200 0.119 0.000 0.798 17 S HN -0.290 8.204 8.310 0.337 0.018 0.488 18 L N -0.102 121.159 121.223 0.063 0.000 2.156 18 L HA -0.289 4.039 4.340 -0.020 0.000 0.208 18 L C 2.006 178.828 176.870 -0.080 0.000 1.095 18 L CA 2.385 57.232 54.840 0.011 0.000 0.770 18 L CB -0.263 41.831 42.059 0.060 0.000 0.914 18 L HN -0.848 7.474 8.230 0.154 0.000 0.439 19 F N -1.255 118.574 119.950 -0.201 0.000 2.074 19 F HA -0.323 4.109 4.527 -0.159 0.000 0.293 19 F C 1.148 176.757 175.800 -0.318 0.000 1.116 19 F CA 3.421 61.260 58.000 -0.268 0.000 1.212 19 F CB 0.483 39.225 39.000 -0.429 0.000 0.998 19 F HN -0.564 7.771 8.300 0.202 0.085 0.471 20 D N -0.759 119.467 120.400 -0.291 0.000 2.429 20 D HA -0.055 4.671 4.640 -0.238 -0.229 0.253 20 D C 0.620 176.809 176.300 -0.185 0.000 1.294 20 D CA 0.973 54.784 54.000 -0.315 0.000 1.063 20 D CB -0.706 39.763 40.800 -0.552 0.000 1.096 20 D HN -0.464 7.625 8.370 -0.469 0.000 0.516 21 K N 2.848 123.171 120.400 -0.129 0.000 2.097 21 K HA -0.221 4.044 4.320 -0.092 0.000 0.206 21 K C 1.153 177.708 176.600 -0.074 0.000 1.049 21 K CA 1.760 57.991 56.287 -0.094 0.000 0.933 21 K CB -0.063 32.388 32.500 -0.082 0.000 0.717 21 K HN -0.201 8.064 8.250 -0.124 -0.090 0.442 22 D N -4.454 115.902 120.400 -0.073 0.000 2.354 22 D HA -0.004 4.611 4.640 -0.042 0.000 0.209 22 D C 0.794 177.064 176.300 -0.050 0.000 1.015 22 D CA -0.364 53.605 54.000 -0.051 0.000 0.867 22 D CB -0.320 40.456 40.800 -0.040 0.000 0.933 22 D HN -0.681 7.625 8.370 -0.084 0.014 0.520 23 G N -0.203 108.550 108.800 -0.079 0.000 2.323 23 G HA2 -0.383 3.509 3.960 -0.113 0.000 0.292 23 G HA3 -0.383 3.552 3.960 -0.041 0.000 0.292 23 G C 0.167 175.054 174.900 -0.022 0.000 1.040 23 G CA 1.150 46.211 45.100 -0.065 0.000 0.942 23 G HN -0.046 7.998 8.290 -0.112 0.179 0.506 24 D N -0.735 119.652 120.400 -0.023 0.000 2.354 24 D HA -0.049 4.600 4.640 0.015 0.000 0.209 24 D C 1.313 177.650 176.300 0.062 0.000 1.015 24 D CA -0.082 53.926 54.000 0.014 0.000 0.867 24 D CB 0.803 41.606 40.800 0.005 0.000 0.933 24 D HN -0.532 8.158 8.370 -0.054 -0.353 0.520 25 G N 0.521 109.382 108.800 0.103 0.000 2.179 25 G HA2 -0.329 3.968 3.960 0.560 0.000 0.220 25 G HA3 -0.329 3.768 3.960 0.227 0.000 0.220 25 G C -1.690 173.402 174.900 0.321 0.000 0.990 25 G CA -0.068 45.211 45.100 0.299 0.000 0.646 25 G HN -0.288 8.131 8.290 0.016 -0.119 0.517 26 T N -1.571 113.063 114.554 0.132 0.000 2.861 26 T HA 0.684 5.354 4.350 0.174 -0.215 0.287 26 T C -0.581 174.130 174.700 0.018 0.000 1.003 26 T CA -2.442 59.720 62.100 0.104 0.000 0.977 26 T CB 2.778 71.688 68.868 0.071 0.000 0.996 26 T HN -0.646 7.913 8.240 0.060 -0.283 0.448 27 I N 6.757 127.342 120.570 0.025 0.000 2.328 27 I HA 0.220 4.522 4.170 -0.044 -0.158 0.287 27 I C 0.314 176.447 176.117 0.027 0.000 1.012 27 I CA -0.981 60.312 61.300 -0.011 0.000 1.195 27 I CB 0.640 38.617 38.000 -0.039 0.000 1.350 27 I HN 0.403 8.617 8.210 0.077 0.042 0.464 28 T N 3.967 118.532 114.554 0.019 0.000 2.849 28 T HA 0.445 4.812 4.350 0.029 0.000 0.276 28 T C 1.593 176.314 174.700 0.036 0.000 0.971 28 T CA -1.999 60.116 62.100 0.025 0.000 0.949 28 T CB 1.909 70.784 68.868 0.013 0.000 1.093 28 T HN 0.119 8.639 8.240 0.004 -0.277 0.545 29 T N -2.549 112.023 114.554 0.030 0.000 2.915 29 T HA -0.295 4.083 4.350 0.047 0.000 0.269 29 T C 1.856 176.572 174.700 0.026 0.000 1.071 29 T CA 3.945 66.065 62.100 0.033 0.000 1.132 29 T CB -0.452 68.431 68.868 0.025 0.000 0.878 29 T HN 0.487 8.741 8.240 0.024 0.000 0.479 30 K N 1.829 122.238 120.400 0.014 0.000 2.062 30 K HA -0.326 3.995 4.320 0.001 0.000 0.205 30 K C 1.546 178.143 176.600 -0.004 0.000 1.051 30 K CA 3.660 59.948 56.287 0.002 0.000 0.941 30 K CB -0.142 32.355 32.500 -0.005 0.000 0.719 30 K HN -0.563 7.665 8.250 0.013 0.030 0.440 31 E N -0.819 119.382 120.200 0.002 0.000 2.046 31 E HA -0.273 4.053 4.350 -0.040 0.000 0.190 31 E C 2.520 179.136 176.600 0.027 0.000 0.982 31 E CA 2.828 59.223 56.400 -0.008 0.000 0.800 31 E CB 0.023 29.718 29.700 -0.008 0.000 0.756 31 E HN -0.772 7.593 8.360 0.009 0.000 0.449 32 L N -0.702 120.583 121.223 0.103 0.000 2.046 32 L HA -0.272 4.295 4.340 0.378 0.000 0.208 32 L C 1.794 178.725 176.870 0.102 0.000 1.077 32 L CA 2.973 57.932 54.840 0.198 0.000 0.747 32 L CB -0.146 42.022 42.059 0.183 0.000 0.896 32 L HN -0.009 8.271 8.230 0.084 0.000 0.432 33 G N -4.489 104.339 108.800 0.047 0.000 2.448 33 G HA2 -0.266 3.712 3.960 0.030 0.000 0.218 33 G HA3 -0.266 3.758 3.960 0.013 -0.056 0.218 33 G C 0.885 175.773 174.900 -0.020 0.000 1.135 33 G CA 2.233 47.344 45.100 0.018 0.000 0.784 33 G HN -0.069 8.144 8.290 0.044 0.103 0.543 34 T N 4.583 119.110 114.554 -0.044 0.000 2.746 34 T HA -0.345 3.968 4.350 -0.062 0.000 0.267 34 T C 1.826 176.451 174.700 -0.124 0.000 1.039 34 T CA 5.064 67.117 62.100 -0.079 0.000 1.142 34 T CB -0.182 68.632 68.868 -0.089 0.000 0.866 34 T HN -0.634 7.465 8.240 -0.033 0.122 0.444 35 V N 1.926 121.729 119.914 -0.186 0.000 2.358 35 V HA -0.315 3.638 4.120 -0.278 0.000 0.246 35 V C 2.030 178.032 176.094 -0.154 0.000 1.047 35 V CA 4.181 66.316 62.300 -0.276 0.000 1.035 35 V CB -0.193 31.260 31.823 -0.617 0.000 0.658 35 V HN -0.768 7.319 8.190 -0.172 0.000 0.452 36 M N -1.013 118.545 119.600 -0.071 0.000 2.254 36 M HA -0.277 4.188 4.480 -0.025 0.000 0.265 36 M C 2.074 178.351 176.300 -0.040 0.000 1.066 36 M CA 3.664 58.949 55.300 -0.025 0.000 1.123 36 M CB -0.166 32.449 32.600 0.025 0.000 1.388 36 M HN -0.732 7.529 8.290 -0.049 0.000 0.425 37 R N -0.345 120.128 120.500 -0.046 0.000 2.115 37 R HA -0.058 4.560 4.340 -0.028 -0.295 0.230 37 R C 3.158 179.426 176.300 -0.053 0.000 1.111 37 R CA 2.548 58.624 56.100 -0.041 0.000 0.976 37 R CB -0.169 30.109 30.300 -0.037 0.000 0.870 37 R HN -0.049 8.167 8.270 -0.051 0.024 0.445 38 S N 0.000 115.651 115.700 -0.081 0.000 2.489 38 S HA -0.143 4.282 4.470 -0.074 0.000 0.228 38 S C 1.189 175.722 174.600 -0.112 0.000 0.995 38 S CA 2.465 60.605 58.200 -0.100 0.000 0.934 38 S CB -0.365 62.752 63.200 -0.138 0.000 0.771 38 S HN -0.471 7.764 8.310 -0.094 0.019 0.522 39 L N -0.893 120.267 121.223 -0.105 0.000 2.612 39 L HA 0.027 4.275 4.340 -0.153 0.000 0.230 39 L C -0.219 176.603 176.870 -0.080 0.000 1.140 39 L CA -0.348 54.422 54.840 -0.116 0.000 0.896 39 L CB -0.146 41.846 42.059 -0.111 0.000 1.065 39 L HN -0.932 7.081 8.230 -0.093 0.162 0.447 40 G N -2.610 106.160 108.800 -0.051 0.000 2.142 40 G HA2 -0.365 3.583 3.960 -0.020 0.000 0.225 40 G HA3 -0.365 3.575 3.960 -0.034 0.000 0.225 40 G C -0.664 174.221 174.900 -0.025 0.000 1.015 40 G CA -0.139 44.942 45.100 -0.031 0.000 0.716 40 G HN -0.721 7.449 8.290 -0.051 0.089 0.508 41 Q N -1.748 118.038 119.800 -0.023 0.000 2.399 41 Q HA 0.258 4.592 4.340 -0.009 0.000 0.276 41 Q C -1.880 174.115 176.000 -0.009 0.000 1.098 41 Q CA -2.217 53.579 55.803 -0.012 0.000 0.827 41 Q CB 3.365 32.099 28.738 -0.006 0.000 1.386 41 Q HN -0.419 7.833 8.270 -0.030 0.000 0.443 42 N N 0.342 119.041 118.700 -0.003 0.000 2.791 42 N HA 0.297 5.034 4.740 -0.004 0.000 0.265 42 N C -2.436 173.076 175.510 0.004 0.000 1.580 42 N CA -1.518 51.531 53.050 -0.001 0.000 0.809 42 N CB 0.804 39.289 38.487 -0.002 0.000 1.178 42 N HN 0.284 8.664 8.380 -0.000 0.000 0.499 43 P HA 0.275 4.849 4.420 0.014 -0.146 0.286 43 P C -0.934 176.373 177.300 0.012 0.000 1.269 43 P CA -0.835 62.273 63.100 0.014 0.000 0.787 43 P CB 1.034 32.748 31.700 0.023 0.000 0.920 44 T N 0.845 115.405 114.554 0.011 0.000 2.788 44 T HA 0.037 4.391 4.350 0.008 0.000 0.280 44 T C 1.323 176.030 174.700 0.013 0.000 0.984 44 T CA -1.485 60.621 62.100 0.010 0.000 0.972 44 T CB 1.568 70.441 68.868 0.008 0.000 1.039 44 T HN -0.220 8.302 8.240 0.012 -0.275 0.530 45 E N 1.252 121.458 120.200 0.011 0.000 2.070 45 E HA -0.410 3.948 4.350 0.014 0.000 0.197 45 E C 1.591 178.199 176.600 0.014 0.000 1.004 45 E CA 3.853 60.260 56.400 0.012 0.000 0.805 45 E CB -0.564 29.142 29.700 0.009 0.000 0.744 45 E HN 0.636 9.001 8.360 0.008 0.000 0.451 46 A N -2.808 120.019 122.820 0.012 0.000 1.930 46 A HA -0.263 4.064 4.320 0.011 0.000 0.217 46 A C 2.177 179.769 177.584 0.014 0.000 1.175 46 A CA 2.788 54.832 52.037 0.012 0.000 0.627 46 A CB -0.773 18.232 19.000 0.009 0.000 0.815 46 A HN -0.036 8.120 8.150 0.010 0.000 0.443 47 E N -0.578 119.631 120.200 0.015 0.000 2.047 47 E HA -0.277 4.083 4.350 0.016 0.000 0.191 47 E C 2.643 179.258 176.600 0.024 0.000 0.987 47 E CA 2.652 59.063 56.400 0.018 0.000 0.799 47 E CB 0.037 29.748 29.700 0.018 0.000 0.752 47 E HN -0.755 7.503 8.360 0.014 0.111 0.449 48 L N -1.918 119.322 121.223 0.028 0.000 2.141 48 L HA -0.205 4.163 4.340 0.047 0.000 0.209 48 L C 2.584 179.476 176.870 0.035 0.000 1.094 48 L CA 2.524 57.387 54.840 0.038 0.000 0.763 48 L CB -0.142 41.940 42.059 0.039 0.000 0.908 48 L HN 0.150 8.394 8.230 0.024 0.000 0.437 49 Q N -0.786 119.029 119.800 0.026 0.000 2.079 49 Q HA -0.376 3.979 4.340 0.026 0.000 0.200 49 Q C 1.914 177.926 176.000 0.020 0.000 0.974 49 Q CA 2.823 58.640 55.803 0.023 0.000 0.840 49 Q CB -0.757 27.992 28.738 0.017 0.000 0.898 49 Q HN -0.294 7.972 8.270 0.023 0.017 0.430 50 D N -0.079 120.332 120.400 0.018 0.000 2.149 50 D HA -0.282 4.365 4.640 0.011 0.000 0.198 50 D C 2.471 178.779 176.300 0.014 0.000 0.990 50 D CA 3.188 57.196 54.000 0.014 0.000 0.839 50 D CB -0.389 40.418 40.800 0.012 0.000 0.948 50 D HN -0.502 7.879 8.370 0.018 0.000 0.460 51 M N -1.334 118.278 119.600 0.021 0.000 2.175 51 M HA -0.281 4.434 4.480 0.012 -0.228 0.264 51 M C 2.636 178.948 176.300 0.021 0.000 1.063 51 M CA 3.748 59.062 55.300 0.022 0.000 1.119 51 M CB 0.281 32.904 32.600 0.039 0.000 1.377 51 M HN -0.909 7.382 8.290 0.026 0.014 0.415 52 I N -1.199 119.389 120.570 0.029 0.000 2.286 52 I HA -0.512 3.681 4.170 0.038 0.000 0.245 52 I C 2.320 178.448 176.117 0.019 0.000 1.104 52 I CA 3.326 64.644 61.300 0.031 0.000 1.397 52 I CB -0.420 37.602 38.000 0.037 0.000 1.072 52 I HN -0.666 7.476 8.210 0.032 0.087 0.417 53 N N -0.103 118.605 118.700 0.014 0.000 2.289 53 N HA -0.175 4.725 4.740 0.009 -0.155 0.184 53 N C 2.802 178.312 175.510 -0.000 0.000 1.016 53 N CA 2.238 55.293 53.050 0.008 0.000 0.872 53 N CB -0.706 37.785 38.487 0.007 0.000 0.973 53 N HN -0.043 8.347 8.380 0.016 0.000 0.433 54 E N -0.652 119.546 120.200 -0.003 0.000 2.153 54 E HA -0.258 4.085 4.350 -0.012 0.000 0.194 54 E C 1.082 177.668 176.600 -0.023 0.000 0.988 54 E CA 2.874 59.266 56.400 -0.014 0.000 0.811 54 E CB 0.287 29.977 29.700 -0.017 0.000 0.746 54 E HN -0.386 7.950 8.360 0.001 0.025 0.466 55 V N -9.267 110.634 119.914 -0.022 0.000 3.483 55 V HA 0.180 4.273 4.120 -0.046 0.000 0.301 55 V C -1.232 174.852 176.094 -0.017 0.000 1.389 55 V CA -1.785 60.495 62.300 -0.033 0.000 1.101 55 V CB 0.192 31.987 31.823 -0.048 0.000 0.971 55 V HN -0.826 7.339 8.190 -0.011 0.018 0.434 56 D N 3.229 123.626 120.400 -0.005 0.000 2.398 56 D HA -0.158 4.694 4.640 0.009 -0.207 0.250 56 D C -0.131 176.168 176.300 -0.003 0.000 1.287 56 D CA 0.915 54.916 54.000 0.003 0.000 0.992 56 D CB -0.607 40.197 40.800 0.008 0.000 1.071 56 D HN -0.792 7.378 8.370 -0.005 0.196 0.514 57 A N 6.826 129.643 122.820 -0.006 0.000 1.872 57 A HA -0.250 4.062 4.320 -0.012 0.000 0.214 57 A C 0.963 178.546 177.584 -0.001 0.000 1.187 57 A CA 2.300 54.332 52.037 -0.008 0.000 0.614 57 A CB 0.473 19.465 19.000 -0.013 0.000 0.826 57 A HN -0.013 8.287 8.150 -0.005 -0.153 0.442 58 D N -5.048 115.355 120.400 0.005 0.000 2.360 58 D HA -0.029 4.614 4.640 0.005 0.000 0.210 58 D C 0.904 177.209 176.300 0.009 0.000 1.047 58 D CA -0.716 53.289 54.000 0.008 0.000 0.854 58 D CB 0.147 40.954 40.800 0.012 0.000 0.936 58 D HN -0.681 7.883 8.370 0.007 -0.190 0.514 59 G N -0.160 108.646 108.800 0.010 0.000 2.221 59 G HA2 -0.359 3.607 3.960 0.010 0.000 0.265 59 G HA3 -0.359 3.606 3.960 0.008 0.000 0.265 59 G C 0.466 175.374 174.900 0.014 0.000 1.041 59 G CA 1.104 46.210 45.100 0.010 0.000 0.807 59 G HN -0.053 8.096 8.290 0.009 0.146 0.502 60 D N -0.622 119.789 120.400 0.018 0.000 2.363 60 D HA -0.103 4.547 4.640 0.017 0.000 0.220 60 D C 1.577 177.890 176.300 0.021 0.000 0.994 60 D CA -0.327 53.685 54.000 0.020 0.000 0.890 60 D CB -0.080 40.735 40.800 0.025 0.000 0.906 60 D HN -0.570 8.047 8.370 0.020 -0.235 0.530 61 G N -0.002 108.811 108.800 0.022 0.000 2.217 61 G HA2 -0.363 3.609 3.960 0.020 0.000 0.246 61 G HA3 -0.363 3.609 3.960 0.020 0.000 0.246 61 G C -0.993 173.924 174.900 0.028 0.000 0.990 61 G CA 0.203 45.316 45.100 0.022 0.000 0.627 61 G HN -0.233 8.248 8.290 0.021 -0.178 0.522 62 T N -3.095 111.480 114.554 0.035 0.000 2.888 62 T HA 0.386 4.842 4.350 0.042 -0.080 0.288 62 T C -0.860 173.876 174.700 0.060 0.000 1.063 62 T CA -2.832 59.295 62.100 0.045 0.000 1.010 62 T CB 3.621 72.517 68.868 0.046 0.000 1.214 62 T HN -0.693 7.740 8.240 0.035 -0.173 0.533 63 I N 1.817 122.435 120.570 0.079 0.000 2.307 63 I HA 0.217 4.650 4.170 0.092 -0.208 0.289 63 I C -0.278 175.946 176.117 0.178 0.000 1.021 63 I CA -0.734 60.634 61.300 0.113 0.000 1.224 63 I CB 0.390 38.467 38.000 0.129 0.000 1.376 63 I HN -0.079 8.123 8.210 0.070 0.049 0.470 64 D N 7.429 127.917 120.400 0.147 0.000 2.447 64 D HA 0.355 5.396 4.640 0.248 -0.253 0.265 64 D C 1.451 177.808 176.300 0.096 0.000 1.250 64 D CA -0.157 53.944 54.000 0.169 0.000 1.046 64 D CB 1.577 42.436 40.800 0.098 0.000 1.095 64 D HN -0.736 7.891 8.370 0.097 -0.199 0.555 65 F N 0.926 120.727 119.950 -0.248 0.000 2.075 65 F HA -0.084 3.569 4.527 -1.456 0.000 0.297 65 F C -1.184 174.429 175.800 -0.311 0.000 1.113 65 F CA 4.912 62.510 58.000 -0.670 0.000 1.218 65 F CB -1.839 36.813 39.000 -0.580 0.000 0.984 65 F HN 0.549 8.929 8.300 0.135 0.000 0.472 66 P HA -0.182 4.023 4.420 -0.358 0.000 0.218 66 P C 1.416 178.587 177.300 -0.215 0.000 1.149 66 P CA 2.391 65.351 63.100 -0.233 0.000 0.817 66 P CB -0.751 30.910 31.700 -0.064 0.000 0.785 67 E N -2.176 117.952 120.200 -0.119 0.000 2.150 67 E HA -0.303 3.989 4.350 -0.096 0.000 0.193 67 E C 1.955 178.498 176.600 -0.095 0.000 0.985 67 E CA 2.921 59.274 56.400 -0.078 0.000 0.814 67 E CB -0.760 28.939 29.700 -0.002 0.000 0.752 67 E HN -0.036 8.259 8.360 -0.074 0.021 0.466 68 F N 1.094 120.869 119.950 -0.292 0.000 2.259 68 F HA -0.155 4.219 4.527 -0.255 0.000 0.298 68 F C 0.844 176.340 175.800 -0.505 0.000 1.088 68 F CA 2.513 60.319 58.000 -0.323 0.000 1.358 68 F CB 0.252 39.130 39.000 -0.202 0.000 1.040 68 F HN -0.556 7.595 8.300 -0.044 0.123 0.505 69 L N -2.402 118.454 121.223 -0.611 0.000 2.046 69 L HA -0.490 3.024 4.340 -1.377 0.000 0.208 69 L C 2.172 178.590 176.870 -0.753 0.000 1.077 69 L CA 3.312 57.618 54.840 -0.890 0.000 0.747 69 L CB -0.877 40.813 42.059 -0.616 0.000 0.896 69 L HN -0.451 7.386 8.230 -0.507 0.089 0.432 70 T N -0.178 114.102 114.554 -0.457 0.000 2.821 70 T HA -0.386 3.794 4.350 -0.283 0.000 0.267 70 T C 1.398 175.895 174.700 -0.338 0.000 1.046 70 T CA 4.405 66.314 62.100 -0.319 0.000 1.139 70 T CB -0.279 68.469 68.868 -0.200 0.000 0.871 70 T HN -0.631 7.369 8.240 -0.387 0.008 0.454 71 M N 1.940 121.304 119.600 -0.393 0.000 2.080 71 M HA -0.430 3.903 4.480 -0.245 0.000 0.260 71 M C 1.485 177.523 176.300 -0.437 0.000 1.068 71 M CA 3.897 58.975 55.300 -0.370 0.000 1.109 71 M CB -0.008 32.361 32.600 -0.386 0.000 1.342 71 M HN -0.740 7.228 8.290 -0.405 0.079 0.405 72 M N -3.038 116.156 119.600 -0.677 0.000 2.319 72 M HA -0.289 3.942 4.480 -0.414 0.000 0.265 72 M C 1.792 177.896 176.300 -0.326 0.000 1.068 72 M CA 3.218 58.181 55.300 -0.563 0.000 1.118 72 M CB -0.235 31.877 32.600 -0.813 0.000 1.395 72 M HN -0.329 7.426 8.290 -0.892 0.000 0.435 73 A N -1.983 120.623 122.820 -0.356 0.000 2.066 73 A HA -0.182 4.113 4.320 -0.041 0.000 0.218 73 A C 1.223 178.746 177.584 -0.101 0.000 1.157 73 A CA 2.635 54.580 52.037 -0.153 0.000 0.670 73 A CB -0.911 18.000 19.000 -0.149 0.000 0.804 73 A HN -0.274 7.452 8.150 -0.499 0.124 0.453 74 R N -4.237 116.183 120.500 -0.132 0.000 2.127 74 R HA -0.207 4.094 4.340 -0.065 0.000 0.217 74 R C 1.904 178.169 176.300 -0.058 0.000 1.074 74 R CA 2.916 58.964 56.100 -0.086 0.000 0.991 74 R CB 0.204 30.448 30.300 -0.094 0.000 0.895 74 R HN -0.645 7.362 8.270 -0.193 0.147 0.450 75 K N -0.278 120.082 120.400 -0.067 0.000 2.141 75 K HA 0.252 4.563 4.320 -0.014 0.000 0.202 75 K C 2.861 179.461 176.600 -0.001 0.000 1.045 75 K CA 1.754 58.024 56.287 -0.028 0.000 0.971 75 K CB 0.278 32.760 32.500 -0.029 0.000 0.795 75 K HN -0.762 7.422 8.250 -0.110 0.000 0.459 76 M N -2.887 116.713 119.600 0.000 0.000 2.556 76 M HA 0.008 4.510 4.480 0.038 0.000 0.245 76 M C 0.034 176.352 176.300 0.030 0.000 1.128 76 M CA 0.386 55.706 55.300 0.035 0.000 1.069 76 M CB -0.145 32.501 32.600 0.077 0.000 1.469 76 M HN -0.110 8.162 8.290 -0.030 0.000 0.494 77 K N -2.403 118.005 120.400 0.014 0.000 3.301 77 K HA 0.161 4.489 4.320 0.013 0.000 0.170 77 K C -1.555 175.044 176.600 -0.002 0.000 1.061 77 K CA -0.410 55.884 56.287 0.012 0.000 0.807 77 K CB 0.314 32.829 32.500 0.025 0.000 0.889 77 K HN -0.686 7.506 8.250 -0.004 0.056 0.564 78 D N -1.906 118.493 120.400 -0.002 0.000 1.262 78 D HA -0.010 4.627 4.640 -0.004 0.000 0.732 78 D C -0.760 175.541 176.300 0.002 0.000 0.888 78 D CA 1.384 55.381 54.000 -0.005 0.000 0.984 78 D CB 1.265 42.057 40.800 -0.014 0.000 2.704 78 D HN 0.028 8.400 8.370 0.004 0.000 0.290 79 T N 0.621 115.178 114.554 0.005 0.000 2.888 79 T HA 0.155 4.514 4.350 0.014 0.000 0.283 79 T C -0.418 174.298 174.700 0.027 0.000 1.013 79 T CA -1.410 60.699 62.100 0.015 0.000 0.938 79 T CB 1.408 70.285 68.868 0.015 0.000 1.298 79 T HN -0.596 7.645 8.240 0.000 0.000 0.580 80 D N -0.210 120.214 120.400 0.041 0.000 4.248 80 D HA -0.266 4.419 4.640 0.074 0.000 0.248 80 D C -0.970 175.359 176.300 0.050 0.000 1.056 80 D CA 1.261 55.297 54.000 0.059 0.000 1.191 80 D CB -0.344 40.496 40.800 0.067 0.000 0.870 80 D HN -0.109 8.646 8.370 0.039 -0.361 0.410 81 S N 3.310 119.042 115.700 0.054 0.000 3.552 81 S HA 0.171 4.662 4.470 0.034 0.000 0.251 81 S C -1.060 173.576 174.600 0.059 0.000 1.119 81 S CA 0.905 59.131 58.200 0.043 0.000 0.830 81 S CB 2.034 65.251 63.200 0.028 0.000 0.946 81 S HN -0.166 8.345 8.310 0.061 -0.164 0.470 82 E N 1.428 121.666 120.200 0.063 0.000 2.308 82 E HA 0.156 4.566 4.350 0.099 0.000 0.275 82 E C -1.285 175.358 176.600 0.072 0.000 0.890 82 E CA -0.522 55.922 56.400 0.073 0.000 0.754 82 E CB 1.440 31.170 29.700 0.050 0.000 1.207 82 E HN -0.484 7.909 8.360 0.055 0.000 0.426 83 E N 1.917 122.166 120.200 0.082 0.000 3.496 83 E HA -0.220 4.157 4.350 0.045 0.000 0.300 83 E C -0.300 176.344 176.600 0.073 0.000 0.877 83 E CA 1.945 58.380 56.400 0.059 0.000 1.050 83 E CB -0.672 29.049 29.700 0.036 0.000 1.532 83 E HN 0.568 8.990 8.360 0.103 0.000 0.447 84 E N -5.021 115.243 120.200 0.107 0.000 2.441 84 E HA 0.122 4.787 4.350 0.097 -0.257 0.212 84 E C 0.753 177.462 176.600 0.181 0.000 0.840 84 E CA 0.306 56.776 56.400 0.116 0.000 1.143 84 E CB 1.444 31.201 29.700 0.094 0.000 1.153 84 E HN 0.307 8.670 8.360 0.123 0.071 0.539 85 I N -1.182 119.533 120.570 0.242 0.000 2.617 85 I HA -0.127 4.269 4.170 0.376 0.000 0.256 85 I C 1.696 178.113 176.117 0.501 0.000 1.167 85 I CA 2.696 64.229 61.300 0.388 0.000 1.469 85 I CB -0.250 37.977 38.000 0.378 0.000 1.098 85 I HN -0.076 8.263 8.210 0.215 0.000 0.436 86 R N 0.184 120.868 120.500 0.307 0.000 2.115 86 R HA -0.320 3.987 4.340 -0.056 0.000 0.230 86 R C 1.456 177.836 176.300 0.134 0.000 1.111 86 R CA 2.917 59.052 56.100 0.059 0.000 0.976 86 R CB -1.229 28.976 30.300 -0.158 0.000 0.870 86 R HN 0.271 8.666 8.270 0.249 0.025 0.445 87 E N -1.128 119.157 120.200 0.141 0.000 2.106 87 E HA -0.235 4.159 4.350 0.073 0.000 0.192 87 E C 1.474 178.157 176.600 0.137 0.000 0.984 87 E CA 2.724 59.189 56.400 0.109 0.000 0.806 87 E CB -0.688 29.064 29.700 0.087 0.000 0.750 87 E HN 0.108 8.442 8.360 0.149 0.116 0.458 88 A N -1.190 121.769 122.820 0.233 0.000 1.968 88 A HA -0.152 4.260 4.320 0.153 0.000 0.217 88 A C 1.689 179.456 177.584 0.305 0.000 1.169 88 A CA 2.503 54.710 52.037 0.282 0.000 0.638 88 A CB -0.550 18.719 19.000 0.449 0.000 0.812 88 A HN -0.691 7.536 8.150 0.273 0.086 0.446 89 F N -0.083 119.924 119.950 0.095 0.000 2.186 89 F HA -0.340 3.904 4.527 -0.473 0.000 0.299 89 F C 1.005 176.775 175.800 -0.051 0.000 1.090 89 F CA 2.810 60.706 58.000 -0.174 0.000 1.307 89 F CB 0.505 39.408 39.000 -0.162 0.000 1.019 89 F HN -0.375 8.079 8.300 0.436 0.107 0.489 90 R N -1.851 118.667 120.500 0.030 0.000 2.189 90 R HA -0.292 4.090 4.340 -0.117 -0.112 0.223 90 R C 1.133 177.361 176.300 -0.120 0.000 1.092 90 R CA 2.842 58.906 56.100 -0.059 0.000 0.989 90 R CB -0.286 30.023 30.300 0.014 0.000 0.876 90 R HN -0.586 7.676 8.270 0.158 0.103 0.457 91 V N -2.892 116.940 119.914 -0.137 0.000 2.379 91 V HA -0.348 3.673 4.120 -0.165 0.000 0.245 91 V C 0.785 176.692 176.094 -0.311 0.000 1.044 91 V CA 3.599 65.753 62.300 -0.243 0.000 1.036 91 V CB 0.140 31.749 31.823 -0.356 0.000 0.664 91 V HN -0.866 7.111 8.190 -0.077 0.166 0.453 92 F N -4.908 114.931 119.950 -0.186 0.000 2.118 92 F HA -0.188 4.297 4.527 -0.070 0.000 0.293 92 F C 0.924 176.579 175.800 -0.241 0.000 1.102 92 F CA 1.831 59.720 58.000 -0.186 0.000 1.247 92 F CB 0.513 39.367 39.000 -0.243 0.000 1.017 92 F HN -1.058 7.158 8.300 -0.139 0.000 0.475 93 D N -2.027 118.221 120.400 -0.254 0.000 2.517 93 D HA 0.092 4.860 4.640 -0.168 -0.229 0.220 93 D C -0.024 176.170 176.300 -0.176 0.000 1.158 93 D CA -1.439 52.384 54.000 -0.294 0.000 0.992 93 D CB -1.036 39.390 40.800 -0.623 0.000 1.058 93 D HN -0.416 7.698 8.370 -0.426 0.000 0.516 94 K N 5.123 125.466 120.400 -0.095 0.000 2.026 94 K HA -0.322 4.077 4.320 -0.067 -0.119 0.208 94 K C 1.146 177.715 176.600 -0.050 0.000 1.048 94 K CA 2.383 58.630 56.287 -0.066 0.000 0.929 94 K CB 0.161 32.628 32.500 -0.054 0.000 0.713 94 K HN -0.440 7.854 8.250 -0.073 -0.088 0.439 95 D N -5.457 114.917 120.400 -0.043 0.000 2.348 95 D HA -0.122 4.506 4.640 -0.021 0.000 0.216 95 D C 0.580 176.878 176.300 -0.004 0.000 0.970 95 D CA 0.115 54.103 54.000 -0.021 0.000 0.889 95 D CB -0.297 40.496 40.800 -0.013 0.000 0.912 95 D HN -0.592 7.748 8.370 -0.049 0.000 0.524 96 G N -0.458 108.335 108.800 -0.012 0.000 2.338 96 G HA2 -0.365 3.710 3.960 0.034 0.000 0.296 96 G HA3 -0.365 3.611 3.960 0.027 0.000 0.296 96 G C 0.517 175.456 174.900 0.065 0.000 1.040 96 G CA 0.977 46.094 45.100 0.028 0.000 1.004 96 G HN -0.550 7.621 8.290 -0.046 0.091 0.509 97 N N 0.623 119.373 118.700 0.084 0.000 2.336 97 N HA -0.107 4.691 4.740 0.096 0.000 0.189 97 N C 1.158 176.774 175.510 0.176 0.000 1.113 97 N CA -0.684 52.439 53.050 0.122 0.000 0.858 97 N CB 0.655 39.219 38.487 0.127 0.000 0.970 97 N HN -0.494 8.329 8.380 0.062 -0.405 0.471 98 G N -0.703 108.212 108.800 0.192 0.000 2.175 98 G HA2 -0.378 3.740 3.960 0.264 0.000 0.244 98 G HA3 -0.378 3.577 3.960 -0.007 0.000 0.244 98 G C -2.124 172.778 174.900 0.004 0.000 0.982 98 G CA 0.233 45.414 45.100 0.134 0.000 0.641 98 G HN 0.192 8.802 8.290 0.203 -0.198 0.527 99 Y N -1.164 119.270 120.300 0.224 0.000 2.421 99 Y HA 0.182 5.008 4.550 0.239 -0.133 0.339 99 Y C -1.137 174.798 175.900 0.059 0.000 0.996 99 Y CA -0.937 57.262 58.100 0.165 0.000 1.046 99 Y CB 3.135 41.655 38.460 0.099 0.000 1.226 99 Y HN -0.624 8.120 8.280 0.281 -0.295 0.445 100 I N 5.509 126.194 120.570 0.191 0.000 2.306 100 I HA 0.185 4.534 4.170 -0.010 -0.185 0.288 100 I C 0.047 176.220 176.117 0.093 0.000 1.036 100 I CA -0.741 60.588 61.300 0.048 0.000 1.221 100 I CB 0.616 38.584 38.000 -0.054 0.000 1.385 100 I HN 0.475 8.721 8.210 0.269 0.125 0.472 101 S N 8.202 123.945 115.700 0.071 0.000 2.655 101 S HA 0.269 4.780 4.470 0.067 0.000 0.265 101 S C 0.878 175.510 174.600 0.054 0.000 1.240 101 S CA -1.788 56.447 58.200 0.059 0.000 0.986 101 S CB 1.436 64.660 63.200 0.039 0.000 0.985 101 S HN -0.183 8.427 8.310 0.056 -0.266 0.562 102 A N 0.318 123.165 122.820 0.046 0.000 1.972 102 A HA -0.267 4.085 4.320 0.053 0.000 0.219 102 A C 1.779 179.397 177.584 0.057 0.000 1.169 102 A CA 3.206 55.272 52.037 0.049 0.000 0.635 102 A CB -0.699 18.323 19.000 0.038 0.000 0.810 102 A HN 0.794 8.968 8.150 0.039 0.000 0.446 103 A N -2.156 120.693 122.820 0.047 0.000 1.929 103 A HA -0.257 4.096 4.320 0.055 0.000 0.216 103 A C 2.172 179.802 177.584 0.077 0.000 1.176 103 A CA 2.653 54.719 52.037 0.049 0.000 0.628 103 A CB -0.444 18.568 19.000 0.020 0.000 0.816 103 A HN 0.306 8.457 8.150 0.037 0.021 0.444 104 E N -1.008 119.235 120.200 0.073 0.000 2.072 104 E HA -0.325 4.082 4.350 0.095 0.000 0.190 104 E C 2.250 178.966 176.600 0.194 0.000 0.982 104 E CA 2.541 59.005 56.400 0.106 0.000 0.803 104 E CB -0.033 29.703 29.700 0.061 0.000 0.755 104 E HN -0.769 7.623 8.360 0.055 0.000 0.453 105 L N -0.354 120.971 121.223 0.169 0.000 2.046 105 L HA -0.309 4.253 4.340 0.370 0.000 0.208 105 L C 1.332 178.321 176.870 0.198 0.000 1.077 105 L CA 3.110 58.079 54.840 0.214 0.000 0.747 105 L CB -0.103 42.019 42.059 0.105 0.000 0.896 105 L HN -0.246 8.053 8.230 0.115 0.000 0.432 106 R N -2.146 118.440 120.500 0.142 0.000 2.120 106 R HA -0.491 3.909 4.340 0.100 0.000 0.234 106 R C 1.672 178.046 176.300 0.123 0.000 1.123 106 R CA 3.566 59.734 56.100 0.115 0.000 0.975 106 R CB -0.301 30.052 30.300 0.089 0.000 0.866 106 R HN -0.432 7.912 8.270 0.123 0.000 0.446 107 H N -0.136 118.965 119.070 0.051 0.000 2.326 107 H HA -0.207 4.357 4.556 0.015 0.000 0.301 107 H C 2.409 177.746 175.328 0.016 0.000 1.081 107 H CA 3.834 59.897 56.048 0.024 0.000 1.334 107 H CB 0.489 30.258 29.762 0.012 0.000 1.385 107 H HN -0.571 7.741 8.280 0.240 0.112 0.504 108 V N 0.421 120.317 119.914 -0.030 0.000 2.358 108 V HA -0.359 3.582 4.120 -0.299 0.000 0.246 108 V C 2.242 178.290 176.094 -0.076 0.000 1.047 108 V CA 3.813 66.036 62.300 -0.129 0.000 1.035 108 V CB -0.381 31.395 31.823 -0.079 0.000 0.658 108 V HN -0.412 7.875 8.190 0.162 0.000 0.452 109 M N -0.921 118.704 119.600 0.042 0.000 2.159 109 M HA -0.357 4.163 4.480 0.067 0.000 0.263 109 M C 2.068 178.358 176.300 -0.016 0.000 1.063 109 M CA 2.099 57.428 55.300 0.049 0.000 1.110 109 M CB -1.233 31.422 32.600 0.092 0.000 1.374 109 M HN -0.280 8.072 8.290 0.104 0.000 0.411 110 T N 0.993 115.520 114.554 -0.045 0.000 2.788 110 T HA -0.323 4.156 4.350 -0.034 -0.149 0.268 110 T C 1.503 176.135 174.700 -0.113 0.000 1.044 110 T CA 4.367 66.428 62.100 -0.063 0.000 1.139 110 T CB -0.376 68.461 68.868 -0.051 0.000 0.867 110 T HN -0.232 7.989 8.240 -0.031 0.000 0.454 111 N N 0.785 119.373 118.700 -0.187 0.000 2.309 111 N HA -0.235 4.396 4.740 -0.181 0.000 0.182 111 N C 1.932 177.339 175.510 -0.171 0.000 1.018 111 N CA 2.510 55.438 53.050 -0.204 0.000 0.876 111 N CB 0.031 38.347 38.487 -0.285 0.000 0.972 111 N HN -0.677 7.463 8.380 -0.229 0.102 0.434 112 L N -3.958 117.182 121.223 -0.139 0.000 2.156 112 L HA -0.282 3.936 4.340 -0.204 0.000 0.208 112 L C 0.646 177.440 176.870 -0.126 0.000 1.095 112 L CA 2.303 57.061 54.840 -0.136 0.000 0.770 112 L CB 0.433 42.462 42.059 -0.050 0.000 0.914 112 L HN -0.666 7.357 8.230 -0.118 0.136 0.439 113 G N -4.542 104.208 108.800 -0.084 0.000 2.901 113 G HA2 -0.327 3.588 3.960 -0.075 0.000 0.194 113 G HA3 -0.327 3.592 3.960 -0.068 0.000 0.194 113 G C -1.401 173.483 174.900 -0.027 0.000 1.020 113 G CA -0.526 44.535 45.100 -0.065 0.000 0.787 113 G HN -0.656 7.464 8.290 -0.076 0.124 0.477 114 E N 3.129 123.326 120.200 -0.006 0.000 2.052 114 E HA -0.011 4.347 4.350 0.014 0.000 0.283 114 E C -0.454 176.152 176.600 0.011 0.000 1.071 114 E CA -1.312 55.096 56.400 0.014 0.000 0.851 114 E CB 0.213 29.936 29.700 0.038 0.000 1.066 114 E HN -0.450 7.907 8.360 -0.006 0.000 0.396 115 K N 8.808 129.213 120.400 0.007 0.000 2.333 115 K HA 0.046 4.371 4.320 0.008 0.000 0.241 115 K C -0.472 176.139 176.600 0.018 0.000 1.193 115 K CA -0.937 55.355 56.287 0.009 0.000 1.142 115 K CB -1.481 31.020 32.500 0.002 0.000 1.731 115 K HN 0.249 8.502 8.250 0.005 0.000 0.344 116 L N 0.934 122.173 121.223 0.027 0.000 2.476 116 L HA 0.095 4.451 4.340 0.026 0.000 0.264 116 L C 0.744 177.631 176.870 0.028 0.000 1.224 116 L CA -0.491 54.366 54.840 0.030 0.000 0.821 116 L CB -0.380 41.701 42.059 0.037 0.000 1.101 116 L HN -0.618 7.582 8.230 0.030 0.048 0.488 117 T N 0.806 115.376 114.554 0.026 0.000 2.868 117 T HA -0.034 4.330 4.350 0.023 0.000 0.292 117 T C 0.739 175.455 174.700 0.028 0.000 1.028 117 T CA 0.745 62.860 62.100 0.024 0.000 1.059 117 T CB 0.542 69.421 68.868 0.020 0.000 0.991 117 T HN -0.075 8.479 8.240 0.025 -0.299 0.531 118 D N 2.537 122.952 120.400 0.026 0.000 2.144 118 D HA -0.342 4.318 4.640 0.034 0.000 0.199 118 D C 2.130 178.445 176.300 0.025 0.000 0.984 118 D CA 4.314 58.331 54.000 0.028 0.000 0.834 118 D CB -0.096 40.718 40.800 0.024 0.000 0.955 118 D HN 0.445 8.829 8.370 0.023 0.000 0.465 119 E N -0.666 119.547 120.200 0.021 0.000 2.110 119 E HA -0.221 4.140 4.350 0.018 0.000 0.193 119 E C 1.989 178.601 176.600 0.021 0.000 0.988 119 E CA 2.751 59.162 56.400 0.019 0.000 0.804 119 E CB -0.495 29.215 29.700 0.015 0.000 0.745 119 E HN 0.282 8.654 8.360 0.020 0.000 0.458 120 E N -2.415 117.799 120.200 0.023 0.000 2.106 120 E HA -0.238 4.369 4.350 0.021 -0.244 0.192 120 E C 2.586 179.203 176.600 0.028 0.000 0.984 120 E CA 2.607 59.021 56.400 0.024 0.000 0.806 120 E CB -0.251 29.464 29.700 0.026 0.000 0.750 120 E HN 0.126 8.500 8.360 0.023 0.000 0.458 121 V N -0.732 119.202 119.914 0.033 0.000 2.427 121 V HA -0.349 3.795 4.120 0.041 0.000 0.248 121 V C 1.679 177.794 176.094 0.034 0.000 1.051 121 V CA 3.953 66.277 62.300 0.039 0.000 1.048 121 V CB -0.267 31.585 31.823 0.049 0.000 0.666 121 V HN -0.627 7.583 8.190 0.033 0.000 0.456 122 D N -0.295 120.123 120.400 0.030 0.000 2.219 122 D HA -0.282 4.376 4.640 0.029 0.000 0.205 122 D C 2.001 178.315 176.300 0.023 0.000 0.970 122 D CA 3.688 57.703 54.000 0.026 0.000 0.851 122 D CB 0.106 40.919 40.800 0.022 0.000 0.943 122 D HN -0.491 7.810 8.370 0.028 0.087 0.488 123 E N -0.924 119.289 120.200 0.022 0.000 2.152 123 E HA -0.285 4.075 4.350 0.017 0.000 0.192 123 E C 2.336 178.947 176.600 0.019 0.000 0.983 123 E CA 2.549 58.960 56.400 0.018 0.000 0.818 123 E CB -0.004 29.706 29.700 0.016 0.000 0.758 123 E HN -0.663 7.577 8.360 0.023 0.133 0.467 124 M N -0.795 118.818 119.600 0.021 0.000 2.156 124 M HA -0.317 4.171 4.480 0.014 0.000 0.264 124 M C 2.240 178.553 176.300 0.022 0.000 1.067 124 M CA 3.934 59.245 55.300 0.019 0.000 1.131 124 M CB 0.156 32.769 32.600 0.022 0.000 1.368 124 M HN -0.819 7.363 8.290 0.024 0.123 0.416 125 I N -0.673 119.915 120.570 0.030 0.000 2.163 125 I HA -0.487 3.710 4.170 0.046 0.000 0.243 125 I C 2.197 178.338 176.117 0.040 0.000 1.085 125 I CA 2.701 64.025 61.300 0.040 0.000 1.347 125 I CB -1.136 36.891 38.000 0.044 0.000 1.044 125 I HN -0.280 7.948 8.210 0.030 0.000 0.408 126 R N -3.612 116.906 120.500 0.030 0.000 2.152 126 R HA -0.343 4.016 4.340 0.030 0.000 0.232 126 R C 1.395 177.709 176.300 0.022 0.000 1.117 126 R CA 2.968 59.084 56.100 0.026 0.000 0.981 126 R CB -0.405 29.907 30.300 0.019 0.000 0.870 126 R HN -0.637 7.649 8.270 0.027 0.000 0.451 127 E N -1.939 118.272 120.200 0.018 0.000 2.106 127 E HA -0.210 4.145 4.350 0.009 0.000 0.192 127 E C 0.907 177.513 176.600 0.010 0.000 0.984 127 E CA 2.024 58.431 56.400 0.010 0.000 0.806 127 E CB 0.063 29.766 29.700 0.005 0.000 0.750 127 E HN -0.697 7.526 8.360 0.019 0.148 0.458 128 A N -3.767 119.064 122.820 0.018 0.000 2.238 128 A HA 0.025 4.349 4.320 0.005 0.000 0.210 128 A C -0.839 176.771 177.584 0.044 0.000 1.179 128 A CA -0.065 51.985 52.037 0.022 0.000 0.827 128 A CB 0.840 19.856 19.000 0.026 0.000 0.856 128 A HN -0.730 7.434 8.150 0.024 0.000 0.488 129 D N -1.465 118.964 120.400 0.049 0.000 2.338 129 D HA -0.102 4.800 4.640 0.089 -0.209 0.255 129 D C 0.354 176.682 176.300 0.048 0.000 1.237 129 D CA 0.170 54.208 54.000 0.063 0.000 0.883 129 D CB -0.279 40.555 40.800 0.057 0.000 1.087 129 D HN -0.600 7.614 8.370 0.040 0.180 0.485 130 I N 6.014 126.616 120.570 0.054 0.000 3.081 130 I HA -0.082 4.105 4.170 0.028 0.000 0.274 130 I C 0.941 177.084 176.117 0.043 0.000 1.178 130 I CA 1.150 62.474 61.300 0.039 0.000 1.460 130 I CB 0.488 38.506 38.000 0.031 0.000 1.137 130 I HN -0.122 8.582 8.210 0.072 -0.450 0.443 131 D N -1.013 119.425 120.400 0.063 0.000 2.348 131 D HA -0.004 4.663 4.640 0.045 0.000 0.211 131 D C 1.222 177.546 176.300 0.041 0.000 0.998 131 D CA -0.062 53.972 54.000 0.058 0.000 0.873 131 D CB -0.341 40.511 40.800 0.088 0.000 0.925 131 D HN -0.382 8.264 8.370 0.084 -0.225 0.524 132 G N -0.496 108.328 108.800 0.039 0.000 2.143 132 G HA2 -0.385 3.722 3.960 0.023 0.000 0.249 132 G HA3 -0.385 3.585 3.960 0.017 0.000 0.249 132 G C 0.373 175.278 174.900 0.008 0.000 0.981 132 G CA 0.416 45.530 45.100 0.022 0.000 0.665 132 G HN -0.521 7.905 8.290 0.051 -0.105 0.528 133 D N 0.939 121.342 120.400 0.006 0.000 2.355 133 D HA -0.094 4.517 4.640 -0.048 0.000 0.218 133 D C 1.227 177.495 176.300 -0.052 0.000 1.004 133 D CA -0.123 53.849 54.000 -0.048 0.000 0.880 133 D CB 0.335 41.064 40.800 -0.117 0.000 0.911 133 D HN -0.340 8.376 8.370 0.035 -0.325 0.528 134 G N 0.756 109.552 108.800 -0.006 0.000 2.136 134 G HA2 -0.445 3.525 3.960 0.016 0.000 0.242 134 G HA3 -0.445 3.508 3.960 -0.012 0.000 0.242 134 G C -1.535 173.378 174.900 0.022 0.000 0.989 134 G CA 0.103 45.205 45.100 0.003 0.000 0.682 134 G HN -0.254 8.363 8.290 0.015 -0.318 0.522 135 Q N -3.423 116.413 119.800 0.059 0.000 2.615 135 Q HA 0.345 4.756 4.340 0.117 0.000 0.298 135 Q C -2.360 173.796 176.000 0.260 0.000 1.023 135 Q CA -1.517 54.376 55.803 0.150 0.000 0.768 135 Q CB 5.293 34.118 28.738 0.145 0.000 1.500 135 Q HN -0.668 7.912 8.270 0.060 -0.274 0.441 136 V N 0.168 120.260 119.914 0.298 0.000 2.349 136 V HA 0.529 5.067 4.120 0.236 -0.277 0.284 136 V C -0.501 175.760 176.094 0.279 0.000 1.014 136 V CA -1.805 60.652 62.300 0.261 0.000 0.826 136 V CB 0.923 32.864 31.823 0.198 0.000 1.009 136 V HN -0.212 8.147 8.190 0.282 0.000 0.431 137 N N 7.288 126.069 118.700 0.136 0.000 2.327 137 N HA 0.309 5.196 4.740 -0.107 -0.212 0.257 137 N C 0.478 176.019 175.510 0.052 0.000 1.281 137 N CA -1.021 51.965 53.050 -0.106 0.000 0.942 137 N CB 1.051 39.262 38.487 -0.460 0.000 1.199 137 N HN -0.528 8.092 8.380 0.166 -0.141 0.532 138 Y N -0.589 119.464 120.300 -0.411 0.000 2.274 138 Y HA -0.376 3.774 4.550 -0.666 0.000 0.290 138 Y C 1.517 177.319 175.900 -0.163 0.000 1.145 138 Y CA 3.912 61.652 58.100 -0.600 0.000 1.203 138 Y CB 0.326 38.217 38.460 -0.949 0.000 0.984 138 Y HN 0.551 8.662 8.280 -0.281 0.000 0.533 139 E N -1.139 118.968 120.200 -0.155 0.000 2.106 139 E HA -0.393 3.820 4.350 -0.229 0.000 0.192 139 E C 2.405 178.938 176.600 -0.112 0.000 0.984 139 E CA 3.199 59.508 56.400 -0.151 0.000 0.806 139 E CB -0.453 29.206 29.700 -0.069 0.000 0.750 139 E HN -0.159 8.214 8.360 -0.101 -0.074 0.458 140 E N -1.254 118.928 120.200 -0.030 0.000 2.285 140 E HA -0.223 4.115 4.350 -0.021 0.000 0.194 140 E C 2.218 178.834 176.600 0.027 0.000 0.997 140 E CA 1.911 58.316 56.400 0.010 0.000 0.845 140 E CB -0.084 29.654 29.700 0.065 0.000 0.782 140 E HN -0.663 7.887 8.360 -0.012 -0.196 0.491 141 F N 2.119 122.005 119.950 -0.107 0.000 2.113 141 F HA -0.322 4.180 4.527 -0.041 0.000 0.297 141 F C 1.300 177.009 175.800 -0.151 0.000 1.103 141 F CA 3.518 61.471 58.000 -0.080 0.000 1.248 141 F CB 0.289 39.320 39.000 0.052 0.000 0.999 141 F HN -0.187 8.071 8.300 0.149 0.132 0.475 142 V N -2.187 117.570 119.914 -0.262 0.000 2.515 142 V HA -0.545 3.354 4.120 -0.369 0.000 0.250 142 V C 1.746 177.698 176.094 -0.238 0.000 1.058 142 V CA 4.172 66.278 62.300 -0.323 0.000 1.064 142 V CB -0.459 31.147 31.823 -0.362 0.000 0.675 142 V HN -0.268 7.770 8.190 -0.253 0.000 0.461 143 Q N 0.158 119.849 119.800 -0.181 0.000 2.079 143 Q HA -0.262 4.008 4.340 -0.116 0.000 0.200 143 Q C 2.240 178.162 176.000 -0.130 0.000 0.974 143 Q CA 2.450 58.177 55.803 -0.126 0.000 0.840 143 Q CB -0.214 28.473 28.738 -0.085 0.000 0.898 143 Q HN -0.691 7.368 8.270 -0.171 0.108 0.430 144 M N -0.773 118.732 119.600 -0.159 0.000 2.419 144 M HA -0.077 4.337 4.480 -0.110 0.000 0.264 144 M C 1.211 177.388 176.300 -0.204 0.000 1.082 144 M CA 1.115 56.322 55.300 -0.156 0.000 1.119 144 M CB -0.227 32.287 32.600 -0.142 0.000 1.398 144 M HN -0.344 7.844 8.290 -0.169 0.000 0.453 145 M N -3.743 115.680 119.600 -0.295 0.000 2.492 145 M HA -0.083 4.236 4.480 -0.268 0.000 0.262 145 M C 1.262 177.462 176.300 -0.166 0.000 1.090 145 M CA 0.561 55.688 55.300 -0.287 0.000 1.110 145 M CB -0.040 32.312 32.600 -0.413 0.000 1.407 145 M HN -0.426 7.520 8.290 -0.336 0.141 0.470 146 T N -4.887 109.583 114.554 -0.140 0.000 3.057 146 T HA 0.004 4.304 4.350 -0.083 0.000 0.254 146 T C -0.084 174.570 174.700 -0.076 0.000 1.094 146 T CA 0.393 62.436 62.100 -0.094 0.000 1.088 146 T CB 0.749 69.566 68.868 -0.084 0.000 0.934 146 T HN -0.628 7.475 8.240 -0.156 0.043 0.497 147 A N 1.539 124.309 122.820 -0.082 0.000 2.256 147 A HA 0.178 4.465 4.320 -0.054 0.000 0.318 147 A C -1.398 176.149 177.584 -0.062 0.000 1.103 147 A CA -0.827 51.172 52.037 -0.064 0.000 0.860 147 A CB 1.728 20.692 19.000 -0.059 0.000 1.182 147 A HN -0.675 7.271 8.150 -0.102 0.143 0.501 148 K N 0.000 120.371 120.400 -0.049 0.000 2.780 148 K HA 0.000 4.292 4.320 -0.047 0.000 0.191 148 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 148 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 148 K HN 0.000 8.224 8.250 -0.044 0.000 0.543