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 1kzw_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFDSTWKVDR SENYDKFMEK MGVNIVKRKL AAHDNLKLTI TQEGNKFTVK DATA SEQUENCE ESSAFRNIEV VFELGVTFNY NLADGTELRG TWSLEGNKLI GKFKRTDNGN DATA SEQUENCE ELNTVREIIG DELVQTYVYE GVEAKRIFKK D 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 A HA 0.000 4.267 4.320 -0.088 0.000 0.244 1 A C 0.000 177.729 177.584 0.241 0.000 1.274 1 A CA 0.000 52.090 52.037 0.088 0.000 0.836 1 A CB 0.000 19.085 19.000 0.142 0.000 0.831 2 F N -1.466 118.611 119.950 0.211 0.000 2.559 2 F HA -0.506 4.067 4.527 0.078 0.000 0.681 2 F C -0.396 175.613 175.800 0.347 0.000 0.488 2 F CA 1.914 60.013 58.000 0.165 0.000 0.759 2 F CB -0.919 38.044 39.000 -0.062 0.000 1.634 2 F HN 0.421 8.633 8.300 -0.146 0.000 0.264 3 D N 3.167 123.815 120.400 0.412 0.000 2.498 3 D HA 0.076 5.037 4.640 0.286 -0.149 0.229 3 D C -0.354 176.044 176.300 0.164 0.000 1.188 3 D CA 1.039 55.208 54.000 0.282 0.000 1.028 3 D CB -0.663 40.276 40.800 0.232 0.000 1.087 3 D HN -0.189 8.320 8.370 0.393 0.097 0.510 4 S N 1.689 117.465 115.700 0.127 0.000 2.643 4 S HA 0.160 4.565 4.470 -0.109 0.000 0.266 4 S C -1.809 172.632 174.600 -0.265 0.000 1.130 4 S CA -0.141 57.965 58.200 -0.157 0.000 0.817 4 S CB 3.253 66.224 63.200 -0.381 0.000 1.107 4 S HN -0.113 8.327 8.310 0.298 0.049 0.471 5 T N 4.715 119.057 114.554 -0.354 0.000 2.727 5 T HA 0.031 4.486 4.350 -0.059 -0.141 0.295 5 T C -1.041 173.444 174.700 -0.357 0.000 0.915 5 T CA 1.868 63.833 62.100 -0.224 0.000 1.066 5 T CB 0.042 68.832 68.868 -0.130 0.000 0.891 5 T HN 0.329 8.361 8.240 -0.346 0.000 0.516 6 W N 8.599 129.941 121.300 0.071 0.000 2.362 6 W HA 0.397 5.280 4.660 0.109 -0.157 0.316 6 W C -1.404 175.278 176.519 0.270 0.000 1.024 6 W CA -1.562 55.859 57.345 0.127 0.000 1.270 6 W CB 2.285 31.781 29.460 0.061 0.000 1.273 6 W HN 1.071 9.261 8.180 0.208 0.116 0.424 7 K N 4.029 124.677 120.400 0.414 0.000 2.164 7 K HA 0.743 5.500 4.320 0.359 -0.222 0.258 7 K C -1.078 175.592 176.600 0.117 0.000 0.951 7 K CA -2.406 54.055 56.287 0.289 0.000 0.844 7 K CB 4.435 37.013 32.500 0.130 0.000 1.099 7 K HN 1.020 9.480 8.250 0.351 0.000 0.435 8 V N 6.170 125.948 119.914 -0.227 0.000 2.458 8 V HA -0.318 3.086 4.120 -1.193 0.000 0.287 8 V C -1.232 174.682 176.094 -0.300 0.000 1.009 8 V CA 1.878 63.753 62.300 -0.708 0.000 1.091 8 V CB 0.407 31.693 31.823 -0.896 0.000 0.960 8 V HN -0.047 8.109 8.190 -0.057 0.000 0.476 9 D N 8.841 129.099 120.400 -0.236 0.000 2.290 9 D HA 0.126 4.720 4.640 -0.077 0.000 0.224 9 D C -0.575 175.654 176.300 -0.118 0.000 0.967 9 D CA 2.006 55.940 54.000 -0.111 0.000 0.893 9 D CB 1.679 42.455 40.800 -0.039 0.000 1.037 9 D HN 0.683 8.870 8.370 -0.306 0.000 0.477 10 R N -0.799 119.618 120.500 -0.140 0.000 2.510 10 R HA 0.358 4.636 4.340 -0.103 0.000 0.287 10 R C -1.767 174.457 176.300 -0.127 0.000 1.084 10 R CA -0.772 55.265 56.100 -0.105 0.000 0.934 10 R CB 2.008 32.277 30.300 -0.051 0.000 1.201 10 R HN -0.583 7.586 8.270 -0.169 0.000 0.431 11 S N 5.277 120.894 115.700 -0.138 0.000 2.438 11 S HA 0.239 4.622 4.470 -0.145 0.000 0.316 11 S C -0.730 173.840 174.600 -0.050 0.000 1.084 11 S CA -0.488 57.627 58.200 -0.142 0.000 1.107 11 S CB 1.111 64.170 63.200 -0.235 0.000 0.981 11 S HN 0.356 8.590 8.310 -0.128 0.000 0.466 12 E N 6.114 126.313 120.200 -0.002 0.000 2.114 12 E HA 0.172 4.532 4.350 0.016 0.000 0.266 12 E C -0.423 176.214 176.600 0.061 0.000 0.896 12 E CA -0.938 55.478 56.400 0.026 0.000 0.750 12 E CB 0.935 30.649 29.700 0.024 0.000 1.121 12 E HN -0.148 8.208 8.360 -0.006 0.000 0.413 13 N N 3.351 122.091 118.700 0.067 0.000 2.800 13 N HA -0.417 4.368 4.740 0.074 0.000 0.250 13 N C -0.655 174.934 175.510 0.133 0.000 1.078 13 N CA 1.239 54.342 53.050 0.087 0.000 0.804 13 N CB -0.414 38.120 38.487 0.079 0.000 1.135 13 N HN 0.752 9.161 8.380 0.049 0.000 0.565 14 Y N -0.978 119.315 120.300 -0.011 0.000 2.263 14 Y HA -0.434 4.127 4.550 0.018 0.000 0.292 14 Y C 0.466 176.422 175.900 0.094 0.000 1.130 14 Y CA 3.906 62.009 58.100 0.005 0.000 1.179 14 Y CB -0.013 38.382 38.460 -0.109 0.000 0.998 14 Y HN 0.137 8.463 8.280 0.184 0.065 0.532 15 D N -3.462 116.993 120.400 0.092 0.000 2.218 15 D HA -0.361 4.268 4.640 -0.019 0.000 0.204 15 D C 2.126 178.423 176.300 -0.006 0.000 0.976 15 D CA 3.247 57.260 54.000 0.021 0.000 0.853 15 D CB -0.903 39.923 40.800 0.043 0.000 0.939 15 D HN 0.319 8.764 8.370 0.126 0.000 0.481 16 K N 0.255 120.674 120.400 0.032 0.000 2.007 16 K HA -0.231 4.094 4.320 0.008 0.000 0.206 16 K C 1.699 178.317 176.600 0.030 0.000 1.047 16 K CA 2.071 58.377 56.287 0.032 0.000 0.937 16 K CB -0.470 32.065 32.500 0.058 0.000 0.718 16 K HN -0.906 7.346 8.250 0.061 0.034 0.438 17 F N 1.236 121.122 119.950 -0.106 0.000 2.063 17 F HA -0.492 4.008 4.527 -0.046 0.000 0.298 17 F C 1.799 177.435 175.800 -0.275 0.000 1.105 17 F CA 3.581 61.487 58.000 -0.156 0.000 1.215 17 F CB -0.114 38.774 39.000 -0.186 0.000 0.972 17 F HN -0.448 7.968 8.300 0.194 0.000 0.483 18 M N -3.284 116.037 119.600 -0.464 0.000 2.296 18 M HA -0.477 3.542 4.480 -0.768 0.000 0.265 18 M C 1.740 177.842 176.300 -0.329 0.000 1.064 18 M CA 3.667 58.657 55.300 -0.517 0.000 1.109 18 M CB -0.242 32.119 32.600 -0.397 0.000 1.396 18 M HN 0.101 8.263 8.290 -0.213 0.000 0.430 19 E N 0.576 120.657 120.200 -0.198 0.000 2.110 19 E HA -0.315 3.960 4.350 -0.124 0.000 0.193 19 E C 1.890 178.412 176.600 -0.130 0.000 0.988 19 E CA 2.506 58.828 56.400 -0.130 0.000 0.804 19 E CB -0.579 29.082 29.700 -0.065 0.000 0.745 19 E HN -0.452 7.675 8.360 -0.165 0.135 0.458 20 K N -1.720 118.602 120.400 -0.130 0.000 2.147 20 K HA -0.245 4.069 4.320 -0.010 0.000 0.205 20 K C 2.634 179.142 176.600 -0.153 0.000 1.049 20 K CA 2.530 58.783 56.287 -0.057 0.000 0.936 20 K CB -0.045 32.492 32.500 0.061 0.000 0.722 20 K HN -0.517 7.648 8.250 -0.142 0.000 0.446 21 M N -4.247 115.038 119.600 -0.526 0.000 2.557 21 M HA -0.122 3.849 4.480 -0.848 0.000 0.259 21 M C -0.155 175.931 176.300 -0.356 0.000 1.086 21 M CA 1.910 56.788 55.300 -0.703 0.000 1.096 21 M CB 0.599 32.615 32.600 -0.973 0.000 1.424 21 M HN -0.650 7.219 8.290 -0.543 0.095 0.488 22 G N -1.914 106.742 108.800 -0.239 0.000 2.452 22 G HA2 -0.301 3.590 3.960 -0.114 0.000 0.275 22 G HA3 -0.301 3.583 3.960 -0.125 0.000 0.275 22 G C -0.834 173.979 174.900 -0.144 0.000 1.131 22 G CA -0.040 44.970 45.100 -0.151 0.000 1.031 22 G HN -0.406 7.590 8.290 -0.249 0.146 0.511 23 V N 0.140 119.966 119.914 -0.146 0.000 2.735 23 V HA 0.226 4.287 4.120 -0.098 0.000 0.310 23 V C -1.479 174.575 176.094 -0.068 0.000 1.061 23 V CA -2.742 59.489 62.300 -0.114 0.000 0.913 23 V CB 2.982 34.714 31.823 -0.150 0.000 1.005 23 V HN -0.756 7.328 8.190 -0.176 0.000 0.428 24 N N 7.019 125.696 118.700 -0.038 0.000 2.441 24 N HA -0.096 4.632 4.740 -0.020 0.000 0.251 24 N C 1.817 177.328 175.510 0.003 0.000 1.242 24 N CA 0.006 53.048 53.050 -0.014 0.000 0.898 24 N CB 0.620 39.107 38.487 -0.001 0.000 1.100 24 N HN 0.339 8.694 8.380 -0.041 0.000 0.443 25 I N 3.347 123.922 120.570 0.007 0.000 2.143 25 I HA -0.424 3.759 4.170 0.021 0.000 0.245 25 I C 1.307 177.449 176.117 0.041 0.000 1.068 25 I CA 3.558 64.871 61.300 0.021 0.000 1.326 25 I CB -0.170 37.839 38.000 0.016 0.000 1.028 25 I HN 0.400 8.610 8.210 -0.000 0.000 0.412 26 V N -0.082 119.855 119.914 0.039 0.000 2.220 26 V HA -0.379 3.768 4.120 0.045 0.000 0.246 26 V C 2.237 178.387 176.094 0.093 0.000 1.049 26 V CA 4.200 66.531 62.300 0.051 0.000 1.003 26 V CB -1.458 30.387 31.823 0.036 0.000 0.634 26 V HN -0.054 8.152 8.190 0.028 0.000 0.444 27 K N -1.075 119.392 120.400 0.111 0.000 2.057 27 K HA -0.294 4.218 4.320 0.319 0.000 0.207 27 K C 2.585 179.293 176.600 0.179 0.000 1.049 27 K CA 2.881 59.282 56.287 0.190 0.000 0.931 27 K CB -0.777 31.796 32.500 0.121 0.000 0.714 27 K HN -0.111 8.183 8.250 0.074 0.000 0.440 28 R N -0.028 120.525 120.500 0.088 0.000 2.083 28 R HA -0.351 4.014 4.340 0.042 0.000 0.237 28 R C 2.502 178.874 176.300 0.119 0.000 1.137 28 R CA 3.487 59.626 56.100 0.065 0.000 0.951 28 R CB -0.048 30.256 30.300 0.007 0.000 0.851 28 R HN 0.523 8.724 8.270 0.059 0.105 0.434 29 K N -1.099 119.378 120.400 0.129 0.000 2.097 29 K HA -0.242 4.186 4.320 0.179 0.000 0.205 29 K C 2.561 179.309 176.600 0.246 0.000 1.050 29 K CA 2.541 58.940 56.287 0.187 0.000 0.938 29 K CB -0.419 32.181 32.500 0.167 0.000 0.718 29 K HN -0.177 8.135 8.250 0.104 0.000 0.442 30 L N -1.475 119.872 121.223 0.206 0.000 2.141 30 L HA -0.232 4.190 4.340 0.136 0.000 0.209 30 L C 1.786 178.881 176.870 0.376 0.000 1.094 30 L CA 2.740 57.692 54.840 0.187 0.000 0.763 30 L CB -0.394 41.669 42.059 0.006 0.000 0.908 30 L HN -0.056 8.281 8.230 0.178 0.000 0.437 31 A N -2.351 120.744 122.820 0.459 0.000 1.968 31 A HA -0.296 4.317 4.320 0.490 0.000 0.217 31 A C 1.923 179.671 177.584 0.274 0.000 1.169 31 A CA 2.743 55.014 52.037 0.389 0.000 0.638 31 A CB -1.003 18.157 19.000 0.266 0.000 0.812 31 A HN 0.339 8.624 8.150 0.405 0.108 0.446 32 A N -0.598 122.347 122.820 0.208 0.000 1.851 32 A HA -0.245 4.076 4.320 0.001 0.000 0.216 32 A C 1.939 179.406 177.584 -0.194 0.000 1.195 32 A CA 2.518 54.544 52.037 -0.017 0.000 0.622 32 A CB -0.095 18.852 19.000 -0.088 0.000 0.831 32 A HN -0.421 7.856 8.150 0.213 0.000 0.444 33 H N -1.903 117.203 119.070 0.059 0.000 2.680 33 H HA 0.108 4.659 4.556 -0.008 0.000 0.224 33 H C -0.650 174.687 175.328 0.015 0.000 1.866 33 H CA -0.122 55.935 56.048 0.014 0.000 1.302 33 H CB -1.981 27.781 29.762 -0.000 0.000 1.709 33 H HN -0.013 8.192 8.280 0.057 0.108 0.537 34 D N 0.999 121.453 120.400 0.091 0.000 2.379 34 D HA 0.045 4.860 4.640 0.163 -0.077 0.218 34 D C -0.459 175.899 176.300 0.097 0.000 1.006 34 D CA -0.697 53.389 54.000 0.145 0.000 0.893 34 D CB 2.002 42.923 40.800 0.202 0.000 1.019 34 D HN -0.577 7.715 8.370 0.025 0.093 0.503 35 N N -3.694 115.033 118.700 0.045 0.000 2.746 35 N HA -0.375 4.372 4.740 0.011 0.000 0.250 35 N C -1.677 173.887 175.510 0.089 0.000 1.055 35 N CA 0.586 53.661 53.050 0.043 0.000 0.699 35 N CB -1.296 37.213 38.487 0.037 0.000 0.919 35 N HN 0.370 8.759 8.380 0.015 0.000 0.548 36 L N 0.591 121.880 121.223 0.110 0.000 2.283 36 L HA 0.293 4.926 4.340 0.208 -0.168 0.287 36 L C -1.265 175.788 176.870 0.304 0.000 1.073 36 L CA -0.166 54.812 54.840 0.230 0.000 0.822 36 L CB 0.989 43.237 42.059 0.314 0.000 1.186 36 L HN -0.325 7.927 8.230 0.036 0.000 0.436 37 K N 8.750 129.292 120.400 0.237 0.000 2.292 37 K HA 0.326 4.961 4.320 0.274 -0.151 0.270 37 K C -1.819 174.910 176.600 0.216 0.000 1.062 37 K CA -1.328 55.093 56.287 0.223 0.000 0.916 37 K CB 1.101 33.683 32.500 0.136 0.000 1.166 37 K HN 1.091 9.349 8.250 0.194 0.109 0.458 38 L N 8.983 130.357 121.223 0.252 0.000 2.272 38 L HA 0.477 5.074 4.340 0.159 -0.161 0.284 38 L C -0.669 176.310 176.870 0.180 0.000 1.045 38 L CA -1.285 53.666 54.840 0.184 0.000 0.842 38 L CB 0.415 42.533 42.059 0.097 0.000 1.224 38 L HN 1.066 9.393 8.230 0.345 0.110 0.430 39 T N 8.316 122.943 114.554 0.121 0.000 2.794 39 T HA 0.242 4.847 4.350 0.078 -0.208 0.304 39 T C -0.500 174.254 174.700 0.090 0.000 0.973 39 T CA 0.614 62.766 62.100 0.086 0.000 0.972 39 T CB -0.237 68.659 68.868 0.045 0.000 0.952 39 T HN 0.672 8.981 8.240 0.115 0.000 0.509 40 I N 9.639 130.286 120.570 0.129 0.000 2.352 40 I HA -0.006 4.197 4.170 0.056 0.000 0.290 40 I C -1.031 175.164 176.117 0.129 0.000 1.036 40 I CA 0.265 61.633 61.300 0.113 0.000 1.336 40 I CB 0.148 38.226 38.000 0.130 0.000 1.407 40 I HN 0.075 8.392 8.210 0.179 0.000 0.497 41 T N 6.463 121.077 114.554 0.100 0.000 2.847 41 T HA 0.339 4.733 4.350 0.074 0.000 0.291 41 T C -1.221 173.486 174.700 0.011 0.000 0.998 41 T CA -1.781 60.354 62.100 0.058 0.000 0.967 41 T CB 2.248 71.122 68.868 0.009 0.000 0.954 41 T HN 0.404 8.680 8.240 0.059 0.000 0.441 42 Q N 7.893 127.668 119.800 -0.042 0.000 2.297 42 Q HA 0.026 4.163 4.340 -0.553 -0.129 0.267 42 Q C -0.389 175.471 176.000 -0.234 0.000 1.006 42 Q CA 0.003 55.630 55.803 -0.294 0.000 0.896 42 Q CB 0.470 29.020 28.738 -0.313 0.000 1.186 42 Q HN 0.243 8.637 8.270 0.032 -0.105 0.392 43 E N 7.440 127.465 120.200 -0.290 0.000 2.399 43 E HA 0.249 4.514 4.350 -0.141 0.000 0.205 43 E C -0.440 176.055 176.600 -0.174 0.000 0.906 43 E CA -0.694 55.590 56.400 -0.193 0.000 0.998 43 E CB 1.890 31.480 29.700 -0.183 0.000 1.002 43 E HN 0.864 8.863 8.360 -0.437 0.099 0.501 44 G N -0.635 108.035 108.800 -0.216 0.000 2.823 44 G HA2 -0.159 3.714 3.960 -0.146 0.000 0.235 44 G HA3 -0.159 3.727 3.960 -0.124 0.000 0.235 44 G C -0.262 174.535 174.900 -0.171 0.000 3.696 44 G CA -0.223 44.780 45.100 -0.162 0.000 0.652 44 G HN -0.338 8.037 8.290 -0.307 -0.269 0.431 45 N N 2.973 121.546 118.700 -0.210 0.000 2.124 45 N HA -0.498 4.100 4.740 -0.237 0.000 0.216 45 N C -0.434 174.876 175.510 -0.333 0.000 0.473 45 N CA 2.601 55.520 53.050 -0.220 0.000 4.165 45 N CB -0.628 37.793 38.487 -0.111 0.000 0.769 45 N HN 0.271 8.665 8.380 -0.244 -0.160 0.240 46 K N -0.381 119.854 120.400 -0.274 0.000 2.518 46 K HA -0.199 4.164 4.320 -0.200 -0.162 0.276 46 K C -0.504 175.779 176.600 -0.528 0.000 0.974 46 K CA 1.358 57.466 56.287 -0.298 0.000 0.986 46 K CB 0.349 32.727 32.500 -0.203 0.000 0.901 46 K HN -0.360 7.661 8.250 -0.208 0.105 0.497 47 F N 2.362 121.975 119.950 -0.561 0.000 2.375 47 F HA 0.389 4.804 4.527 -0.427 -0.145 0.361 47 F C -0.102 175.286 175.800 -0.685 0.000 1.117 47 F CA -1.136 56.442 58.000 -0.704 0.000 1.037 47 F CB 1.999 40.350 39.000 -1.081 0.000 1.192 47 F HN 0.832 8.754 8.300 -0.452 0.108 0.452 48 T N 7.876 122.300 114.554 -0.217 0.000 2.782 48 T HA 0.080 4.456 4.350 -0.150 -0.116 0.298 48 T C -1.244 173.410 174.700 -0.078 0.000 0.944 48 T CA 0.865 62.882 62.100 -0.138 0.000 1.001 48 T CB -0.655 68.161 68.868 -0.086 0.000 0.932 48 T HN 1.091 9.237 8.240 -0.157 0.000 0.524 49 V N 9.626 129.500 119.914 -0.066 0.000 2.328 49 V HA 0.281 4.596 4.120 0.016 -0.186 0.278 49 V C -1.113 175.031 176.094 0.083 0.000 1.021 49 V CA -1.060 61.249 62.300 0.015 0.000 0.838 49 V CB 0.662 32.504 31.823 0.032 0.000 0.999 49 V HN 0.789 8.815 8.190 -0.105 0.101 0.447 50 K N 8.752 129.198 120.400 0.078 0.000 2.292 50 K HA 0.079 4.455 4.320 0.093 0.000 0.290 50 K C -1.026 175.645 176.600 0.118 0.000 1.083 50 K CA -0.154 56.187 56.287 0.090 0.000 0.918 50 K CB -0.377 32.163 32.500 0.066 0.000 1.089 50 K HN 0.777 9.065 8.250 0.063 0.000 0.473 51 E N 7.945 128.230 120.200 0.142 0.000 2.079 51 E HA 0.289 4.852 4.350 0.172 -0.109 0.252 51 E C -0.974 175.716 176.600 0.150 0.000 0.992 51 E CA -0.803 55.696 56.400 0.166 0.000 0.829 51 E CB 0.549 30.372 29.700 0.205 0.000 1.158 51 E HN 0.772 9.111 8.360 0.143 0.108 0.435 52 S N 6.604 122.389 115.700 0.143 0.000 2.438 52 S HA 0.290 4.920 4.470 0.115 -0.091 0.293 52 S C -1.394 173.290 174.600 0.140 0.000 1.141 52 S CA 0.541 58.816 58.200 0.124 0.000 1.080 52 S CB 0.808 64.068 63.200 0.100 0.000 0.978 52 S HN 0.554 8.952 8.310 0.146 0.000 0.479 53 S N 4.928 120.714 115.700 0.143 0.000 2.651 53 S HA 0.773 5.558 4.470 0.148 -0.226 0.279 53 S C -0.595 174.083 174.600 0.130 0.000 1.148 53 S CA -1.885 56.415 58.200 0.167 0.000 0.837 53 S CB 3.274 66.621 63.200 0.245 0.000 1.138 53 S HN 0.110 8.501 8.310 0.136 0.000 0.478 54 A N 0.413 123.288 122.820 0.092 0.000 1.978 54 A HA -0.202 4.106 4.320 -0.020 0.000 0.220 54 A C 1.509 179.059 177.584 -0.058 0.000 1.170 54 A CA 2.391 54.411 52.037 -0.028 0.000 0.636 54 A CB 0.071 18.989 19.000 -0.137 0.000 0.810 54 A HN 0.310 8.529 8.150 0.116 0.000 0.448 55 F N -4.012 115.961 119.950 0.039 0.000 2.118 55 F HA -0.061 4.484 4.527 0.029 0.000 0.293 55 F C 0.172 175.994 175.800 0.036 0.000 1.102 55 F CA 1.946 59.967 58.000 0.034 0.000 1.247 55 F CB 0.752 39.772 39.000 0.034 0.000 1.017 55 F HN -0.034 8.450 8.300 0.373 0.039 0.475 56 R N -2.687 117.960 120.500 0.246 0.000 2.629 56 R HA 0.136 4.552 4.340 0.128 0.000 0.266 56 R C -2.063 174.315 176.300 0.131 0.000 1.051 56 R CA -1.023 55.169 56.100 0.155 0.000 0.895 56 R CB 2.256 32.634 30.300 0.130 0.000 1.246 56 R HN -0.120 8.324 8.270 0.290 0.000 0.459 57 N N 3.530 122.292 118.700 0.104 0.000 2.527 57 N HA 0.432 5.430 4.740 0.108 -0.194 0.236 57 N C -0.739 174.828 175.510 0.096 0.000 0.999 57 N CA -0.068 53.040 53.050 0.097 0.000 0.935 57 N CB 1.048 39.582 38.487 0.078 0.000 1.132 57 N HN 0.271 8.707 8.380 0.094 0.000 0.511 58 I N -0.312 120.325 120.570 0.112 0.000 2.389 58 I HA 0.441 4.673 4.170 0.103 0.000 0.288 58 I C -1.248 174.949 176.117 0.133 0.000 0.999 58 I CA -1.626 59.745 61.300 0.119 0.000 1.129 58 I CB 2.279 40.355 38.000 0.127 0.000 1.288 58 I HN 0.229 8.513 8.210 0.123 0.000 0.444 59 E N 7.915 128.183 120.200 0.114 0.000 2.044 59 E HA 0.137 4.699 4.350 0.103 -0.151 0.282 59 E C -0.724 175.951 176.600 0.125 0.000 1.031 59 E CA -0.301 56.160 56.400 0.102 0.000 0.824 59 E CB 0.150 29.889 29.700 0.066 0.000 1.076 59 E HN 0.480 8.900 8.360 0.100 0.000 0.395 60 V N 7.830 127.842 119.914 0.165 0.000 2.318 60 V HA 0.108 4.369 4.120 0.234 0.000 0.271 60 V C -1.360 174.793 176.094 0.097 0.000 1.030 60 V CA -0.601 61.840 62.300 0.234 0.000 0.844 60 V CB 0.636 32.731 31.823 0.454 0.000 1.015 60 V HN 0.935 9.116 8.190 0.159 0.105 0.460 61 V N 9.448 129.377 119.914 0.024 0.000 2.322 61 V HA 0.119 4.312 4.120 -0.181 -0.182 0.258 61 V C -0.536 175.472 176.094 -0.142 0.000 1.074 61 V CA -0.211 62.031 62.300 -0.097 0.000 0.909 61 V CB -0.644 31.141 31.823 -0.063 0.000 1.090 61 V HN 0.185 8.416 8.190 0.067 0.000 0.486 62 F N 5.611 125.425 119.950 -0.227 0.000 2.458 62 F HA 0.523 4.691 4.527 -0.598 0.000 0.336 62 F C -1.857 173.863 175.800 -0.134 0.000 1.114 62 F CA -2.959 54.808 58.000 -0.389 0.000 0.987 62 F CB 2.389 41.066 39.000 -0.539 0.000 1.130 62 F HN 0.261 8.234 8.300 -0.544 0.000 0.458 63 E N 3.155 123.396 120.200 0.069 0.000 2.343 63 E HA 0.103 4.471 4.350 0.031 0.000 0.269 63 E C -0.444 176.291 176.600 0.225 0.000 1.047 63 E CA -1.493 54.962 56.400 0.092 0.000 0.874 63 E CB 2.139 31.857 29.700 0.030 0.000 1.033 63 E HN 0.469 8.826 8.360 -0.004 0.000 0.409 64 L N 5.500 126.843 121.223 0.200 0.000 2.678 64 L HA -0.279 4.431 4.340 0.308 -0.185 0.276 64 L C 1.098 178.043 176.870 0.124 0.000 1.142 64 L CA 1.538 56.504 54.840 0.210 0.000 0.961 64 L CB -1.397 40.761 42.059 0.165 0.000 1.291 64 L HN -0.006 8.467 8.230 0.117 -0.173 0.476 65 G N 3.270 112.142 108.800 0.119 0.000 2.195 65 G HA2 -0.345 3.630 3.960 0.024 0.000 0.224 65 G HA3 -0.345 3.642 3.960 0.043 0.000 0.224 65 G C -0.966 173.974 174.900 0.067 0.000 0.990 65 G CA -0.351 44.784 45.100 0.059 0.000 0.639 65 G HN 0.296 8.689 8.290 0.171 0.000 0.514 66 V N 1.880 121.866 119.914 0.120 0.000 2.614 66 V HA 0.179 4.358 4.120 0.098 0.000 0.291 66 V C -1.188 175.034 176.094 0.214 0.000 1.049 66 V CA -0.380 62.006 62.300 0.143 0.000 1.038 66 V CB 1.657 33.560 31.823 0.133 0.000 0.980 66 V HN -0.622 7.656 8.190 0.147 0.000 0.481 67 T N 10.248 124.896 114.554 0.157 0.000 2.739 67 T HA 0.074 4.544 4.350 0.072 -0.077 0.298 67 T C -1.031 173.817 174.700 0.247 0.000 0.929 67 T CA 0.590 62.770 62.100 0.132 0.000 1.014 67 T CB -0.503 68.393 68.868 0.047 0.000 0.914 67 T HN 0.011 8.327 8.240 0.128 0.000 0.509 68 F N 6.389 126.404 119.950 0.107 0.000 2.603 68 F HA 0.361 4.966 4.527 0.129 0.000 0.317 68 F C -2.228 173.705 175.800 0.222 0.000 1.066 68 F CA -2.626 55.473 58.000 0.165 0.000 0.941 68 F CB 2.715 41.834 39.000 0.199 0.000 1.291 68 F HN 0.532 8.873 8.300 0.234 0.100 0.472 69 N N 2.777 121.513 118.700 0.059 0.000 2.448 69 N HA -0.130 4.728 4.740 -0.082 -0.168 0.250 69 N C -1.353 174.130 175.510 -0.044 0.000 1.136 69 N CA -0.500 52.534 53.050 -0.027 0.000 0.953 69 N CB -0.961 37.558 38.487 0.054 0.000 1.251 69 N HN 0.184 8.720 8.380 0.260 0.000 0.502 70 Y N 7.665 127.670 120.300 -0.492 0.000 2.319 70 Y HA -0.027 4.516 4.550 -0.012 0.000 0.328 70 Y C -2.055 173.704 175.900 -0.236 0.000 1.133 70 Y CA -0.559 57.319 58.100 -0.370 0.000 1.265 70 Y CB 2.207 40.197 38.460 -0.782 0.000 1.218 70 Y HN 0.737 8.707 8.280 -0.349 0.101 0.508 71 N N 5.712 124.151 118.700 -0.435 0.000 2.314 71 N HA 0.566 5.327 4.740 -0.377 -0.247 0.294 71 N C -0.912 174.249 175.510 -0.583 0.000 1.029 71 N CA -0.922 51.882 53.050 -0.411 0.000 0.845 71 N CB 3.627 42.008 38.487 -0.175 0.000 1.321 71 N HN -0.066 8.118 8.380 -0.326 0.000 0.481 72 L N 1.401 122.356 121.223 -0.447 0.000 2.635 72 L HA 0.129 4.254 4.340 -0.359 0.000 0.144 72 L C 1.605 178.347 176.870 -0.213 0.000 1.632 72 L CA 0.627 55.286 54.840 -0.302 0.000 2.943 72 L CB 0.404 42.379 42.059 -0.141 0.000 3.002 72 L HN -0.347 7.650 8.230 -0.389 0.000 0.812 73 A N -1.538 121.157 122.820 -0.208 0.000 1.887 73 A HA -0.143 4.043 4.320 -0.224 0.000 0.212 73 A C 0.237 177.262 177.584 -0.930 0.000 1.198 73 A CA 2.334 54.138 52.037 -0.389 0.000 0.628 73 A CB -0.062 18.806 19.000 -0.220 0.000 0.847 73 A HN 0.592 8.671 8.150 -0.119 0.000 0.449 74 D N -2.818 117.089 120.400 -0.821 0.000 2.648 74 D HA -0.117 3.926 4.640 -0.996 0.000 0.261 74 D C -0.482 175.617 176.300 -0.336 0.000 1.261 74 D CA 1.007 54.567 54.000 -0.735 0.000 1.011 74 D CB -0.361 40.141 40.800 -0.497 0.000 1.092 74 D HN -0.071 7.998 8.370 -0.502 0.000 0.417 75 G N -1.079 107.570 108.800 -0.251 0.000 3.430 75 G HA2 0.074 3.939 3.960 -0.157 0.000 0.298 75 G HA3 0.074 3.950 3.960 -0.139 0.000 0.298 75 G C -1.910 172.881 174.900 -0.182 0.000 2.115 75 G CA 0.265 45.260 45.100 -0.175 0.000 0.686 75 G HN -0.096 8.033 8.290 -0.268 0.000 0.404 76 T N 2.189 116.624 114.554 -0.199 0.000 3.078 76 T HA 0.272 4.506 4.350 -0.194 0.000 0.328 76 T C -1.255 173.325 174.700 -0.199 0.000 0.987 76 T CA -0.284 61.691 62.100 -0.208 0.000 1.049 76 T CB 1.889 70.611 68.868 -0.243 0.000 1.011 76 T HN -0.326 7.788 8.240 -0.211 0.000 0.463 77 E N 7.842 127.952 120.200 -0.150 0.000 2.105 77 E HA 0.154 4.582 4.350 -0.143 -0.164 0.285 77 E C -1.551 174.980 176.600 -0.115 0.000 1.055 77 E CA 0.117 56.442 56.400 -0.124 0.000 0.843 77 E CB 0.536 30.192 29.700 -0.075 0.000 1.067 77 E HN 0.336 8.616 8.360 -0.133 0.000 0.398 78 L N 5.642 126.770 121.223 -0.159 0.000 2.318 78 L HA 0.467 4.938 4.340 -0.041 -0.156 0.277 78 L C -1.164 175.699 176.870 -0.012 0.000 1.008 78 L CA -1.572 53.193 54.840 -0.125 0.000 0.846 78 L CB 1.317 43.148 42.059 -0.380 0.000 1.220 78 L HN 0.970 8.968 8.230 -0.218 0.101 0.423 79 R N 2.365 122.893 120.500 0.048 0.000 2.296 79 R HA 0.346 4.873 4.340 0.002 -0.186 0.323 79 R C -0.379 175.961 176.300 0.067 0.000 1.067 79 R CA -1.160 54.966 56.100 0.043 0.000 0.946 79 R CB 0.033 30.344 30.300 0.019 0.000 0.991 79 R HN 0.732 9.030 8.270 0.047 0.000 0.448 80 G N 3.824 112.599 108.800 -0.043 0.000 2.367 80 G HA2 0.201 4.012 3.960 -0.248 0.000 0.272 80 G HA3 0.201 3.981 3.960 -0.557 -0.155 0.272 80 G C -2.623 171.901 174.900 -0.625 0.000 1.271 80 G CA 0.704 45.580 45.100 -0.372 0.000 0.893 80 G HN 0.526 8.780 8.290 -0.060 0.000 0.485 81 T N -1.674 112.278 114.554 -1.003 0.000 2.876 81 T HA 0.684 5.133 4.350 -0.147 -0.187 0.289 81 T C -1.353 172.861 174.700 -0.811 0.000 1.014 81 T CA -2.193 59.577 62.100 -0.550 0.000 0.986 81 T CB 3.064 71.756 68.868 -0.293 0.000 1.021 81 T HN 0.452 7.825 8.240 -1.265 0.108 0.458 82 W N 3.806 124.948 121.300 -0.263 0.000 2.314 82 W HA 0.267 4.888 4.660 -0.345 -0.168 0.310 82 W C -1.127 175.312 176.519 -0.133 0.000 1.075 82 W CA -1.304 55.860 57.345 -0.301 0.000 1.253 82 W CB 1.220 30.321 29.460 -0.599 0.000 1.238 82 W HN 0.676 8.903 8.180 0.079 0.000 0.440 83 S N 2.618 118.359 115.700 0.068 0.000 2.502 83 S HA 0.321 4.838 4.470 0.078 0.000 0.304 83 S C -1.633 172.988 174.600 0.036 0.000 1.097 83 S CA -2.307 55.919 58.200 0.043 0.000 1.045 83 S CB 1.913 65.095 63.200 -0.029 0.000 1.019 83 S HN 0.683 8.879 8.310 -0.008 0.109 0.481 84 L N 8.205 129.451 121.223 0.039 0.000 2.315 84 L HA 0.328 4.796 4.340 -0.052 -0.159 0.283 84 L C -0.616 176.256 176.870 0.002 0.000 1.089 84 L CA 0.283 55.122 54.840 -0.002 0.000 0.833 84 L CB 0.680 42.753 42.059 0.024 0.000 1.170 84 L HN 0.558 8.826 8.230 0.063 0.000 0.442 85 E N 8.238 128.435 120.200 -0.004 0.000 2.373 85 E HA 0.231 4.586 4.350 0.009 0.000 0.251 85 E C -0.649 175.961 176.600 0.018 0.000 0.923 85 E CA -0.875 55.529 56.400 0.006 0.000 0.798 85 E CB 1.594 31.293 29.700 -0.001 0.000 1.303 85 E HN 0.806 9.051 8.360 -0.018 0.105 0.412 86 G N 7.638 116.454 108.800 0.027 0.000 2.392 86 G HA2 -0.413 3.569 3.960 0.037 0.000 0.290 86 G HA3 -0.413 3.565 3.960 0.031 0.000 0.290 86 G C 0.441 175.378 174.900 0.061 0.000 1.032 86 G CA -0.034 45.088 45.100 0.038 0.000 1.269 86 G HN 0.601 8.905 8.290 0.024 0.000 0.511 87 N N -1.182 117.570 118.700 0.088 0.000 1.961 87 N HA -0.374 4.490 4.740 0.207 0.000 0.215 87 N C -0.764 174.850 175.510 0.173 0.000 0.579 87 N CA 1.957 55.109 53.050 0.171 0.000 4.210 87 N CB -0.517 38.067 38.487 0.163 0.000 0.734 87 N HN 0.408 8.831 8.380 0.072 0.000 0.239 88 K N 0.727 121.189 120.400 0.103 0.000 2.276 88 K HA 0.080 4.671 4.320 0.263 -0.113 0.283 88 K C -0.593 175.966 176.600 -0.069 0.000 1.044 88 K CA -0.223 56.118 56.287 0.090 0.000 0.944 88 K CB 0.987 33.532 32.500 0.074 0.000 1.012 88 K HN -0.436 7.754 8.250 0.085 0.112 0.472 89 L N 5.441 126.544 121.223 -0.200 0.000 2.295 89 L HA 0.068 4.468 4.340 -0.121 -0.132 0.288 89 L C -1.203 175.754 176.870 0.144 0.000 1.079 89 L CA -0.435 54.314 54.840 -0.152 0.000 0.830 89 L CB 0.065 41.838 42.059 -0.476 0.000 1.200 89 L HN 0.665 8.824 8.230 -0.117 0.000 0.438 90 I N 4.586 125.220 120.570 0.107 0.000 2.297 90 I HA 0.187 4.379 4.170 0.037 0.000 0.291 90 I C -0.212 175.808 176.117 -0.161 0.000 1.033 90 I CA -2.814 58.494 61.300 0.014 0.000 1.253 90 I CB -0.948 37.026 38.000 -0.042 0.000 1.396 90 I HN 1.053 9.184 8.210 0.048 0.107 0.476 91 G N 7.912 116.467 108.800 -0.408 0.000 2.770 91 G HA2 0.087 3.219 3.960 -1.675 0.000 0.307 91 G HA3 0.087 3.296 3.960 -1.315 -0.039 0.307 91 G C -1.078 173.410 174.900 -0.687 0.000 0.863 91 G CA -0.703 43.744 45.100 -1.088 0.000 1.595 91 G HN 0.985 9.097 8.290 -0.136 0.096 0.496 92 K N 6.764 126.711 120.400 -0.755 0.000 2.219 92 K HA 0.273 4.416 4.320 -0.294 0.000 0.280 92 K C -1.426 174.757 176.600 -0.694 0.000 1.104 92 K CA -1.663 54.320 56.287 -0.507 0.000 0.925 92 K CB -0.797 31.503 32.500 -0.334 0.000 1.261 92 K HN 0.126 7.850 8.250 -0.877 0.000 0.445 93 F N 4.461 124.280 119.950 -0.219 0.000 2.598 93 F HA 0.436 4.968 4.527 -0.210 -0.130 0.327 93 F C -1.108 174.639 175.800 -0.089 0.000 1.057 93 F CA -1.680 56.211 58.000 -0.182 0.000 0.957 93 F CB 4.739 43.625 39.000 -0.190 0.000 1.278 93 F HN 0.429 8.677 8.300 -0.085 0.000 0.484 94 K N -1.877 118.607 120.400 0.140 0.000 2.502 94 K HA 0.628 5.142 4.320 0.116 -0.124 0.257 94 K C -0.918 175.731 176.600 0.082 0.000 0.938 94 K CA -1.477 54.865 56.287 0.092 0.000 0.819 94 K CB 3.988 36.506 32.500 0.030 0.000 1.333 94 K HN 0.745 9.091 8.250 0.160 0.000 0.434 95 R N 2.397 122.946 120.500 0.082 0.000 2.399 95 R HA 0.124 4.648 4.340 0.004 -0.182 0.324 95 R C 1.180 177.489 176.300 0.016 0.000 1.030 95 R CA -0.172 55.951 56.100 0.038 0.000 0.984 95 R CB -0.799 29.538 30.300 0.061 0.000 0.961 95 R HN 0.706 9.047 8.270 0.118 0.000 0.433 96 T N 7.517 122.071 114.554 -0.001 0.000 3.007 96 T HA -0.261 4.091 4.350 0.003 0.000 0.270 96 T C 0.942 175.636 174.700 -0.010 0.000 1.107 96 T CA 3.026 65.124 62.100 -0.003 0.000 1.118 96 T CB 0.026 68.892 68.868 -0.003 0.000 0.889 96 T HN 0.086 8.319 8.240 -0.012 0.000 0.506 97 D N -0.619 119.768 120.400 -0.021 0.000 2.218 97 D HA -0.102 4.525 4.640 -0.022 0.000 0.204 97 D C 0.985 177.278 176.300 -0.011 0.000 0.976 97 D CA 2.313 56.299 54.000 -0.024 0.000 0.853 97 D CB 0.297 41.069 40.800 -0.046 0.000 0.939 97 D HN 0.230 8.543 8.370 -0.028 0.041 0.481 98 N N -4.022 114.680 118.700 0.004 0.000 2.509 98 N HA 0.088 4.832 4.740 0.006 0.000 0.254 98 N C 0.564 176.082 175.510 0.013 0.000 1.064 98 N CA 0.278 53.337 53.050 0.015 0.000 0.865 98 N CB 3.009 41.524 38.487 0.047 0.000 1.659 98 N HN -0.430 7.779 8.380 0.006 0.175 0.495 99 G N -1.484 107.326 108.800 0.016 0.000 2.259 99 G HA2 -0.393 3.568 3.960 0.002 0.000 0.217 99 G HA3 -0.393 3.564 3.960 -0.004 0.000 0.217 99 G C -1.096 173.804 174.900 0.000 0.000 1.001 99 G CA 0.057 45.160 45.100 0.005 0.000 0.627 99 G HN 0.432 8.626 8.290 0.022 0.108 0.501 100 N N 1.679 120.389 118.700 0.016 0.000 2.520 100 N HA 0.014 4.695 4.740 -0.097 0.000 0.273 100 N C -0.772 174.731 175.510 -0.012 0.000 1.155 100 N CA 0.088 53.108 53.050 -0.050 0.000 0.967 100 N CB 0.541 38.957 38.487 -0.119 0.000 1.092 100 N HN -0.035 8.302 8.380 0.045 0.071 0.457 101 E N 1.945 122.094 120.200 -0.085 0.000 2.373 101 E HA 0.073 4.565 4.350 0.029 -0.125 0.267 101 E C -1.793 174.847 176.600 0.066 0.000 1.032 101 E CA 0.082 56.472 56.400 -0.016 0.000 0.889 101 E CB 0.866 30.539 29.700 -0.046 0.000 0.984 101 E HN 0.352 8.630 8.360 -0.136 0.000 0.425 102 L N 4.059 125.388 121.223 0.178 0.000 2.376 102 L HA 0.558 5.296 4.340 0.338 -0.195 0.275 102 L C -2.330 174.674 176.870 0.224 0.000 0.987 102 L CA -1.551 53.466 54.840 0.295 0.000 0.828 102 L CB 3.602 45.881 42.059 0.367 0.000 1.249 102 L HN 0.873 9.062 8.230 0.142 0.126 0.409 103 N N 6.911 125.725 118.700 0.190 0.000 2.469 103 N HA 0.565 5.495 4.740 0.020 -0.178 0.253 103 N C -1.050 174.505 175.510 0.074 0.000 0.970 103 N CA -0.677 52.421 53.050 0.081 0.000 0.940 103 N CB 2.666 41.176 38.487 0.039 0.000 1.128 103 N HN 0.869 9.274 8.380 0.237 0.117 0.503 104 T N 8.382 122.934 114.554 -0.003 0.000 2.874 104 T HA 0.335 4.762 4.350 -0.178 -0.183 0.321 104 T C -1.145 173.536 174.700 -0.030 0.000 1.075 104 T CA -0.241 61.803 62.100 -0.094 0.000 0.966 104 T CB 0.769 69.588 68.868 -0.082 0.000 1.001 104 T HN 0.976 9.082 8.240 -0.039 0.111 0.476 105 V N 8.220 128.110 119.914 -0.040 0.000 2.353 105 V HA 0.046 4.201 4.120 0.058 0.000 0.264 105 V C -0.805 175.301 176.094 0.020 0.000 1.049 105 V CA -0.599 61.712 62.300 0.019 0.000 0.896 105 V CB -0.849 30.976 31.823 0.003 0.000 1.025 105 V HN 0.711 8.853 8.190 -0.080 0.000 0.475 106 R N 8.897 129.452 120.500 0.091 0.000 2.216 106 R HA 0.060 4.365 4.340 -0.059 0.000 0.332 106 R C -1.711 174.687 176.300 0.163 0.000 1.056 106 R CA -0.189 55.930 56.100 0.031 0.000 0.901 106 R CB -0.020 30.226 30.300 -0.090 0.000 1.039 106 R HN 0.787 9.173 8.270 0.193 0.000 0.456 107 E N 2.729 122.962 120.200 0.056 0.000 2.331 107 E HA 0.544 5.045 4.350 0.251 0.000 0.275 107 E C -2.095 174.343 176.600 -0.270 0.000 0.895 107 E CA -2.118 54.297 56.400 0.024 0.000 0.753 107 E CB 4.088 33.800 29.700 0.020 0.000 1.216 107 E HN -0.295 8.034 8.360 -0.052 0.000 0.434 108 I N 2.106 122.418 120.570 -0.430 0.000 2.291 108 I HA 0.357 4.372 4.170 -0.573 -0.189 0.290 108 I C 0.053 176.032 176.117 -0.231 0.000 1.050 108 I CA -2.235 58.765 61.300 -0.499 0.000 1.245 108 I CB -0.837 36.755 38.000 -0.680 0.000 1.405 108 I HN 0.004 8.237 8.210 -0.323 -0.217 0.478 109 I N 10.703 131.173 120.570 -0.166 0.000 2.241 109 I HA 0.028 4.159 4.170 -0.065 0.000 0.294 109 I C -0.566 175.524 176.117 -0.045 0.000 1.145 109 I CA -2.233 59.020 61.300 -0.078 0.000 1.261 109 I CB -1.170 36.801 38.000 -0.050 0.000 1.475 109 I HN 0.282 8.367 8.210 -0.208 0.000 0.533 110 G N 11.069 119.848 108.800 -0.036 0.000 4.766 110 G HA2 -0.445 3.515 3.960 0.001 0.000 0.314 110 G HA3 -0.445 3.522 3.960 0.011 0.000 0.314 110 G C -0.702 174.221 174.900 0.038 0.000 1.427 110 G CA 1.210 46.311 45.100 0.001 0.000 1.024 110 G HN -0.119 8.138 8.290 -0.055 0.000 0.754 111 D N 3.692 124.141 120.400 0.081 0.000 2.945 111 D HA 0.248 5.078 4.640 0.317 0.000 0.369 111 D C -2.395 174.085 176.300 0.301 0.000 1.294 111 D CA -0.483 53.648 54.000 0.219 0.000 0.778 111 D CB 0.950 41.844 40.800 0.156 0.000 1.188 111 D HN -0.338 8.064 8.370 0.054 0.000 0.479 112 E N -1.077 119.179 120.200 0.094 0.000 2.287 112 E HA 0.273 4.921 4.350 0.252 -0.146 0.274 112 E C -1.985 174.406 176.600 -0.348 0.000 0.896 112 E CA -1.239 55.174 56.400 0.022 0.000 0.788 112 E CB 3.257 32.984 29.700 0.044 0.000 1.244 112 E HN -0.506 7.842 8.360 -0.019 0.000 0.408 113 L N 7.623 128.460 121.223 -0.642 0.000 2.363 113 L HA 0.226 4.278 4.340 -0.771 -0.174 0.286 113 L C -1.480 175.261 176.870 -0.214 0.000 1.106 113 L CA -0.390 54.018 54.840 -0.721 0.000 0.859 113 L CB 0.843 42.144 42.059 -1.263 0.000 1.223 113 L HN 0.839 8.875 8.230 -0.323 0.000 0.446 114 V N 3.754 123.575 119.914 -0.156 0.000 2.318 114 V HA 0.544 4.890 4.120 0.085 -0.174 0.271 114 V C -0.925 175.158 176.094 -0.019 0.000 1.030 114 V CA -2.412 59.880 62.300 -0.014 0.000 0.844 114 V CB 0.168 31.982 31.823 -0.015 0.000 1.015 114 V HN 0.731 8.780 8.190 -0.235 0.000 0.460 115 Q N 8.670 128.496 119.800 0.043 0.000 2.377 115 Q HA 0.422 4.913 4.340 -0.132 -0.231 0.249 115 Q C -0.366 175.614 176.000 -0.034 0.000 1.005 115 Q CA -1.301 54.458 55.803 -0.075 0.000 0.912 115 Q CB 1.646 30.298 28.738 -0.143 0.000 1.223 115 Q HN 0.732 9.116 8.270 0.190 0.000 0.459 116 T N 8.692 123.207 114.554 -0.065 0.000 2.747 116 T HA 0.191 4.724 4.350 0.075 -0.138 0.301 116 T C -0.759 173.920 174.700 -0.036 0.000 0.952 116 T CA 1.004 63.106 62.100 0.003 0.000 0.983 116 T CB -0.069 68.808 68.868 0.015 0.000 0.930 116 T HN 0.141 8.328 8.240 -0.089 0.000 0.494 117 Y N 8.182 128.441 120.300 -0.069 0.000 2.367 117 Y HA 0.250 4.967 4.550 0.030 -0.150 0.342 117 Y C -0.810 175.072 175.900 -0.029 0.000 0.979 117 Y CA -0.869 57.155 58.100 -0.127 0.000 1.161 117 Y CB 0.855 38.973 38.460 -0.571 0.000 1.155 117 Y HN 1.065 9.383 8.280 0.234 0.102 0.503 118 V N 5.025 125.115 119.914 0.294 0.000 2.326 118 V HA 0.362 4.913 4.120 0.311 -0.244 0.281 118 V C -1.478 174.861 176.094 0.409 0.000 1.015 118 V CA -1.555 60.924 62.300 0.298 0.000 0.823 118 V CB 1.456 33.370 31.823 0.151 0.000 1.009 118 V HN 1.054 9.273 8.190 0.239 0.114 0.436 119 Y N 9.635 130.153 120.300 0.365 0.000 2.367 119 Y HA 0.346 5.152 4.550 0.130 -0.179 0.342 119 Y C -0.104 175.833 175.900 0.061 0.000 0.979 119 Y CA -0.800 57.388 58.100 0.146 0.000 1.161 119 Y CB 1.292 39.695 38.460 -0.095 0.000 1.155 119 Y HN -0.330 8.319 8.280 0.615 0.000 0.503 120 E N 7.414 127.363 120.200 -0.418 0.000 4.052 120 E HA -0.460 3.712 4.350 -0.296 0.000 0.197 120 E C -0.310 176.219 176.600 -0.119 0.000 1.231 120 E CA 1.877 58.076 56.400 -0.335 0.000 2.254 120 E CB -0.824 28.602 29.700 -0.457 0.000 1.844 120 E HN 0.601 8.730 8.360 -0.385 0.000 0.340 121 G N -1.650 107.117 108.800 -0.055 0.000 5.077 121 G HA2 0.224 4.198 3.960 0.023 0.000 0.230 121 G HA3 0.224 4.184 3.960 -0.001 0.000 0.230 121 G C -1.883 173.056 174.900 0.065 0.000 0.924 121 G CA -0.136 44.971 45.100 0.012 0.000 0.770 121 G HN -0.059 8.144 8.290 -0.070 0.045 0.512 122 V N 1.000 120.994 119.914 0.133 0.000 2.357 122 V HA 0.182 4.377 4.120 0.126 0.000 0.284 122 V C -1.425 174.814 176.094 0.242 0.000 1.018 122 V CA -1.709 60.700 62.300 0.183 0.000 0.841 122 V CB 2.570 34.515 31.823 0.203 0.000 0.991 122 V HN -0.409 7.754 8.190 0.142 0.112 0.437 123 E N 9.678 129.972 120.200 0.157 0.000 2.289 123 E HA 0.191 4.771 4.350 0.132 -0.151 0.278 123 E C -1.188 175.473 176.600 0.101 0.000 1.032 123 E CA -0.182 56.292 56.400 0.123 0.000 0.854 123 E CB 0.613 30.363 29.700 0.083 0.000 1.046 123 E HN 0.391 8.826 8.360 0.124 0.000 0.409 124 A N 5.164 128.000 122.820 0.027 0.000 2.359 124 A HA 0.470 4.979 4.320 0.060 -0.153 0.303 124 A C -1.925 175.715 177.584 0.093 0.000 1.066 124 A CA -1.514 50.528 52.037 0.008 0.000 0.730 124 A CB 3.523 22.425 19.000 -0.164 0.000 1.211 124 A HN 0.882 9.035 8.150 0.004 0.000 0.439 125 K N 5.107 125.566 120.400 0.098 0.000 2.389 125 K HA 0.564 5.149 4.320 0.141 -0.180 0.261 125 K C -0.632 176.027 176.600 0.097 0.000 1.014 125 K CA -1.340 55.012 56.287 0.108 0.000 0.920 125 K CB 1.561 34.100 32.500 0.065 0.000 1.149 125 K HN 0.452 8.747 8.250 0.076 0.000 0.444 126 R N 5.484 126.085 120.500 0.169 0.000 2.207 126 R HA 0.324 4.797 4.340 -0.032 -0.152 0.334 126 R C -1.000 175.398 176.300 0.163 0.000 1.013 126 R CA -0.802 55.362 56.100 0.106 0.000 0.858 126 R CB 1.529 31.940 30.300 0.185 0.000 1.094 126 R HN 0.690 9.124 8.270 0.274 0.000 0.457 127 I N 5.035 125.618 120.570 0.022 0.000 2.312 127 I HA -0.005 4.243 4.170 0.130 0.000 0.291 127 I C -1.652 174.483 176.117 0.029 0.000 1.031 127 I CA -0.074 61.264 61.300 0.064 0.000 1.293 127 I CB 0.516 38.528 38.000 0.021 0.000 1.403 127 I HN 0.483 8.661 8.210 -0.053 0.000 0.484 128 F N 8.695 128.656 119.950 0.018 0.000 2.385 128 F HA 0.417 5.149 4.527 0.107 -0.141 0.360 128 F C -0.970 174.970 175.800 0.232 0.000 1.122 128 F CA -1.508 56.557 58.000 0.108 0.000 1.090 128 F CB 1.012 40.083 39.000 0.117 0.000 1.150 128 F HN 0.763 9.211 8.300 0.419 0.103 0.472 129 K N 3.517 124.117 120.400 0.334 0.000 2.126 129 K HA 0.250 4.790 4.320 0.367 0.000 0.257 129 K C -0.458 176.344 176.600 0.336 0.000 1.007 129 K CA -0.957 55.522 56.287 0.319 0.000 0.928 129 K CB 2.666 35.250 32.500 0.141 0.000 1.013 129 K HN 0.687 9.076 8.250 0.232 0.000 0.473 130 K N 4.589 125.063 120.400 0.123 0.000 2.307 130 K HA -0.207 3.821 4.320 -0.706 -0.131 0.285 130 K C -0.213 176.288 176.600 -0.164 0.000 1.073 130 K CA 0.513 56.611 56.287 -0.315 0.000 0.996 130 K CB -1.039 31.210 32.500 -0.418 0.000 0.994 130 K HN 0.409 8.772 8.250 0.187 0.000 0.452 131 D N 0.000 120.316 120.400 -0.140 0.000 6.856 131 D HA 0.000 4.624 4.640 -0.027 0.000 0.175 131 D CA 0.000 53.963 54.000 -0.062 0.000 0.868 131 D CB 0.000 40.744 40.800 -0.093 0.000 0.688 131 D HN 0.000 8.128 8.370 -0.228 0.105 0.683