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 3nrv_1_D DATA FIRST_RESID 4 DATA SEQUENCE INIDRHATAQ INXLANKLXL KSSTAYTQKF GIGXTEWRII SVLSSASDCS DATA SEQUENCE VQKISDILGL DKAAVSRTVK KLEEKKYIEV NGHSEDKRTY AINLTEXGQE DATA SEQUENCE LYEVASDFAI EREKQLLEEF EEAEKDQLFI LLKKLRNKVD Q 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 4 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 4 I C 0.000 176.119 176.117 0.003 0.000 1.063 4 I CA 0.000 61.301 61.300 0.002 0.000 1.566 4 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 5 N N 6.817 125.524 118.700 0.012 0.000 2.420 5 N HA 0.436 5.176 4.740 0.001 0.000 0.249 5 N C -0.019 175.510 175.510 0.032 0.000 1.033 5 N CA -0.229 52.831 53.050 0.017 0.000 0.944 5 N CB 1.052 39.549 38.487 0.018 0.000 1.113 5 N HN 0.680 9.060 8.380 -0.000 0.000 0.502 6 I N -0.107 120.479 120.570 0.027 0.000 3.762 6 I HA 0.306 4.476 4.170 0.001 0.000 0.333 6 I C 0.002 176.161 176.117 0.071 0.000 1.566 6 I CA -0.496 60.837 61.300 0.055 0.000 1.129 6 I CB 0.367 38.344 38.000 -0.039 0.000 1.218 6 I HN 0.046 8.256 8.210 -0.000 0.000 0.456 7 D N 2.434 122.863 120.400 0.048 0.000 2.149 7 D HA -0.103 4.538 4.640 0.001 0.000 0.198 7 D C 1.602 177.934 176.300 0.052 0.000 0.990 7 D CA 1.232 55.256 54.000 0.040 0.000 0.839 7 D CB 0.069 40.883 40.800 0.024 0.000 0.948 7 D HN 0.381 8.751 8.370 -0.000 0.000 0.460 8 R N 0.295 120.831 120.500 0.061 0.000 2.552 8 R HA 0.064 4.404 4.340 0.001 0.000 0.314 8 R C 0.199 176.537 176.300 0.063 0.000 1.041 8 R CA -0.231 55.897 56.100 0.047 0.000 1.076 8 R CB -0.185 30.129 30.300 0.023 0.000 1.290 8 R HN 0.255 8.525 8.270 -0.000 0.000 0.563 9 H N 0.800 119.872 119.070 0.003 0.000 2.741 9 H HA 0.317 4.873 4.556 0.001 0.000 0.282 9 H C 0.673 176.004 175.328 0.005 0.000 1.122 9 H CA -0.238 55.813 56.048 0.004 0.000 1.293 9 H CB 1.193 30.957 29.762 0.004 0.000 1.415 9 H HN 0.136 8.416 8.280 -0.000 0.000 0.472 10 A N 3.831 126.674 122.820 0.039 0.000 1.877 10 A HA -0.151 4.169 4.320 0.001 0.000 0.216 10 A C 2.333 179.996 177.584 0.130 0.000 1.186 10 A CA 1.826 53.900 52.037 0.061 0.000 0.620 10 A CB -0.566 18.434 19.000 -0.001 0.000 0.822 10 A HN 0.704 8.854 8.150 -0.000 0.000 0.443 11 T N 0.326 114.990 114.554 0.184 0.000 2.684 11 T HA -0.090 4.260 4.350 0.001 0.000 0.267 11 T C 2.211 177.027 174.700 0.193 0.000 1.036 11 T CA 1.850 64.072 62.100 0.203 0.000 1.148 11 T CB -0.477 68.538 68.868 0.245 0.000 0.863 11 T HN 0.607 8.847 8.240 -0.000 0.000 0.436 12 A N 1.200 124.184 122.820 0.273 0.000 1.898 12 A HA -0.122 4.198 4.320 0.001 0.000 0.216 12 A C 2.391 179.992 177.584 0.029 0.000 1.181 12 A CA 1.169 53.196 52.037 -0.017 0.000 0.620 12 A CB -0.526 18.286 19.000 -0.314 0.000 0.819 12 A HN 0.298 8.448 8.150 -0.000 0.000 0.442 13 Q N -0.148 119.698 119.800 0.076 0.000 2.050 13 Q HA -0.107 4.233 4.340 0.001 0.000 0.202 13 Q C 2.111 178.135 176.000 0.041 0.000 0.980 13 Q CA 1.515 57.348 55.803 0.050 0.000 0.840 13 Q CB -0.509 28.263 28.738 0.057 0.000 0.898 13 Q HN 0.769 9.039 8.270 -0.000 0.000 0.424 14 I N 0.584 121.184 120.570 0.050 0.000 2.315 14 I HA -0.239 3.931 4.170 0.001 0.000 0.248 14 I C 0.729 176.865 176.117 0.032 0.000 1.117 14 I CA 0.248 61.570 61.300 0.038 0.000 1.404 14 I CB -0.197 37.827 38.000 0.039 0.000 1.071 14 I HN 0.178 8.388 8.210 -0.000 0.000 0.419 18 A N 0.577 123.411 122.820 0.024 0.000 1.877 18 A HA -0.182 4.138 4.320 0.001 0.000 0.216 18 A C 1.769 179.372 177.584 0.032 0.000 1.186 18 A CA 2.402 54.456 52.037 0.028 0.000 0.620 18 A CB -1.182 17.834 19.000 0.027 0.000 0.822 18 A HN 0.736 8.886 8.150 -0.000 0.000 0.443 19 N N -0.803 117.914 118.700 0.028 0.000 2.120 19 N HA -0.183 4.558 4.740 0.001 0.000 0.188 19 N C 1.900 177.430 175.510 0.033 0.000 1.024 19 N CA 1.583 54.651 53.050 0.030 0.000 0.852 19 N CB -0.148 38.352 38.487 0.022 0.000 1.003 19 N HN 0.570 8.950 8.380 -0.000 0.000 0.424 20 K N 0.590 121.007 120.400 0.028 0.000 2.057 20 K HA -0.068 4.253 4.320 0.001 0.000 0.206 20 K C 0.857 177.478 176.600 0.035 0.000 1.050 20 K CA 0.294 56.599 56.287 0.028 0.000 0.935 20 K CB -0.159 32.354 32.500 0.022 0.000 0.715 20 K HN 0.004 8.254 8.250 -0.000 0.000 0.439 24 K N 0.714 121.153 120.400 0.065 0.000 2.097 24 K HA -0.022 4.299 4.320 0.001 0.000 0.206 24 K C 1.873 178.528 176.600 0.091 0.000 1.049 24 K CA 1.766 58.090 56.287 0.060 0.000 0.933 24 K CB -0.059 32.463 32.500 0.037 0.000 0.717 24 K HN 0.170 8.420 8.250 -0.000 0.000 0.442 25 S N 0.694 116.472 115.700 0.130 0.000 2.406 25 S HA -0.121 4.350 4.470 0.001 0.000 0.228 25 S C 2.025 176.820 174.600 0.325 0.000 1.020 25 S CA 1.092 59.434 58.200 0.238 0.000 0.965 25 S CB -0.127 63.254 63.200 0.301 0.000 0.798 25 S HN 0.317 8.627 8.310 -0.000 0.000 0.488 26 S N 1.355 117.189 115.700 0.222 0.000 2.359 26 S HA -0.177 4.294 4.470 0.001 0.000 0.223 26 S C 1.984 176.691 174.600 0.179 0.000 1.039 26 S CA 2.113 60.431 58.200 0.197 0.000 1.042 26 S CB -0.816 62.461 63.200 0.128 0.000 0.915 26 S HN 0.588 8.898 8.310 -0.000 0.000 0.439 27 T N 1.979 116.609 114.554 0.126 0.000 2.746 27 T HA 0.030 4.380 4.350 0.001 0.000 0.267 27 T C 2.084 176.834 174.700 0.082 0.000 1.039 27 T CA 1.361 63.513 62.100 0.087 0.000 1.142 27 T CB -0.773 68.128 68.868 0.056 0.000 0.866 27 T HN 0.548 8.788 8.240 -0.000 0.000 0.444 28 A N 0.528 123.408 122.820 0.100 0.000 1.858 28 A HA -0.086 4.235 4.320 0.001 0.000 0.216 28 A C 2.071 179.652 177.584 -0.004 0.000 1.190 28 A CA 1.464 53.543 52.037 0.070 0.000 0.617 28 A CB -1.109 17.970 19.000 0.131 0.000 0.827 28 A HN 0.553 8.703 8.150 -0.000 0.000 0.443 29 Y N 0.515 120.931 120.300 0.193 0.000 2.242 29 Y HA -0.135 4.415 4.550 0.001 0.000 0.291 29 Y C 2.969 178.929 175.900 0.100 0.000 1.137 29 Y CA 1.762 59.968 58.100 0.176 0.000 1.181 29 Y CB -0.802 37.758 38.460 0.168 0.000 0.989 29 Y HN 0.275 8.555 8.280 -0.000 0.000 0.527 30 T N -0.378 114.302 114.554 0.210 0.000 2.737 30 T HA -0.168 4.182 4.350 0.001 0.000 0.265 30 T C 1.825 176.544 174.700 0.032 0.000 1.038 30 T CA 1.375 63.551 62.100 0.126 0.000 1.144 30 T CB -0.142 68.789 68.868 0.106 0.000 0.866 30 T HN 0.302 8.542 8.240 -0.000 0.000 0.434 31 Q N 0.736 120.521 119.800 -0.026 0.000 2.123 31 Q HA 0.010 4.351 4.340 0.001 0.000 0.199 31 Q C 2.201 178.069 176.000 -0.220 0.000 0.966 31 Q CA 1.158 56.903 55.803 -0.097 0.000 0.845 31 Q CB -0.200 28.480 28.738 -0.097 0.000 0.907 31 Q HN 0.447 8.717 8.270 -0.000 0.000 0.439 32 K N -0.759 119.422 120.400 -0.366 0.000 2.211 32 K HA 0.007 4.327 4.320 0.001 0.000 0.201 32 K C 0.716 176.765 176.600 -0.918 0.000 1.052 32 K CA 0.660 56.482 56.287 -0.774 0.000 0.973 32 K CB 0.344 32.081 32.500 -1.272 0.000 0.766 32 K HN 0.017 8.267 8.250 -0.000 0.000 0.466 33 F N -1.152 118.708 119.950 -0.150 0.000 2.856 33 F HA 0.324 4.851 4.527 0.000 0.000 0.338 33 F C 0.856 176.668 175.800 0.021 0.000 1.100 33 F CA 0.038 57.999 58.000 -0.065 0.000 1.150 33 F CB 1.515 40.488 39.000 -0.045 0.000 1.101 33 F HN 0.130 8.430 8.300 -0.000 0.000 0.548 34 G N 2.219 111.105 108.800 0.142 0.000 2.179 34 G HA2 -0.305 3.655 3.960 0.001 0.000 0.257 34 G HA3 -0.305 3.655 3.960 0.001 0.000 0.257 34 G C 0.150 175.162 174.900 0.187 0.000 1.010 34 G CA 0.714 45.900 45.100 0.144 0.000 0.736 34 G HN 0.515 8.805 8.290 -0.000 0.000 0.513 35 I N -3.174 117.523 120.570 0.212 0.000 2.934 35 I HA 0.910 5.080 4.170 0.001 0.000 0.306 35 I C 0.728 176.961 176.117 0.193 0.000 1.110 35 I CA -1.047 60.363 61.300 0.183 0.000 1.019 35 I CB 1.693 39.770 38.000 0.128 0.000 1.227 35 I HN 0.163 8.373 8.210 -0.000 0.000 0.434 39 E N 1.278 121.490 120.200 0.020 0.000 2.058 39 E HA -0.156 4.194 4.350 0.001 0.000 0.194 39 E C 1.788 178.364 176.600 -0.040 0.000 0.997 39 E CA 1.628 58.032 56.400 0.006 0.000 0.801 39 E CB -0.055 29.674 29.700 0.049 0.000 0.746 39 E HN 0.585 8.945 8.360 -0.000 0.000 0.450 40 W N 2.109 123.277 121.300 -0.220 0.000 2.335 40 W HA -0.239 4.421 4.660 0.001 0.000 0.311 40 W C 1.833 178.223 176.519 -0.215 0.000 1.213 40 W CA 1.430 58.579 57.345 -0.328 0.000 1.274 40 W CB -0.156 28.848 29.460 -0.761 0.000 1.148 40 W HN -0.008 8.172 8.180 -0.000 0.000 0.498 41 R N -0.008 120.243 120.500 -0.414 0.000 2.105 41 R HA -0.184 4.157 4.340 0.001 0.000 0.239 41 R C 2.247 178.307 176.300 -0.400 0.000 1.135 41 R CA 2.064 57.906 56.100 -0.431 0.000 0.967 41 R CB -0.653 29.548 30.300 -0.164 0.000 0.861 41 R HN 0.302 8.572 8.270 -0.000 0.000 0.442 42 I N 0.332 120.735 120.570 -0.279 0.000 2.233 42 I HA -0.235 3.936 4.170 0.001 0.000 0.243 42 I C 2.229 178.185 176.117 -0.269 0.000 1.093 42 I CA 1.113 62.285 61.300 -0.213 0.000 1.380 42 I CB -0.169 37.761 38.000 -0.116 0.000 1.067 42 I HN 0.094 8.304 8.210 -0.000 0.000 0.413 43 I N 0.135 120.519 120.570 -0.310 0.000 2.194 43 I HA -0.371 3.800 4.170 0.001 0.000 0.246 43 I C 2.788 178.638 176.117 -0.446 0.000 1.093 43 I CA 1.659 62.777 61.300 -0.303 0.000 1.355 43 I CB -0.305 37.562 38.000 -0.221 0.000 1.046 43 I HN 0.215 8.425 8.210 -0.000 0.000 0.413 44 S N 0.101 115.360 115.700 -0.736 0.000 2.382 44 S HA -0.138 4.333 4.470 0.001 0.000 0.228 44 S C 2.087 176.434 174.600 -0.423 0.000 1.027 44 S CA 1.413 59.221 58.200 -0.653 0.000 0.991 44 S CB -0.238 62.394 63.200 -0.946 0.000 0.823 44 S HN 0.242 8.552 8.310 -0.000 0.000 0.469 45 V N 2.139 121.842 119.914 -0.351 0.000 2.343 45 V HA -0.122 3.999 4.120 0.001 0.000 0.247 45 V C 2.381 178.335 176.094 -0.234 0.000 1.051 45 V CA 1.786 63.942 62.300 -0.240 0.000 1.036 45 V CB -0.687 31.028 31.823 -0.179 0.000 0.654 45 V HN 0.497 8.687 8.190 -0.000 0.000 0.451 46 L N -0.241 120.837 121.223 -0.242 0.000 2.191 46 L HA -0.152 4.189 4.340 0.001 0.000 0.212 46 L C 2.620 179.331 176.870 -0.265 0.000 1.103 46 L CA 1.592 56.310 54.840 -0.204 0.000 0.769 46 L CB -0.635 41.329 42.059 -0.158 0.000 0.908 46 L HN 0.344 8.574 8.230 -0.000 0.000 0.438 47 S N -0.503 114.938 115.700 -0.431 0.000 2.423 47 S HA -0.144 4.327 4.470 0.001 0.000 0.231 47 S C 2.127 176.492 174.600 -0.390 0.000 1.014 47 S CA 1.553 59.391 58.200 -0.603 0.000 0.965 47 S CB -0.024 62.310 63.200 -1.444 0.000 0.785 47 S HN 0.622 8.932 8.310 -0.000 0.000 0.495 48 S N -0.395 115.129 115.700 -0.293 0.000 2.497 48 S HA 0.636 5.107 4.470 0.001 0.000 0.218 48 S C 0.442 174.963 174.600 -0.132 0.000 1.023 48 S CA 0.145 58.234 58.200 -0.185 0.000 0.913 48 S CB 0.213 63.322 63.200 -0.153 0.000 0.800 48 S HN 0.524 8.834 8.310 -0.000 0.000 0.505 49 A N 1.445 124.185 122.820 -0.134 0.000 2.386 49 A HA 0.849 5.169 4.320 0.001 0.000 0.308 49 A C -0.049 177.482 177.584 -0.088 0.000 1.128 49 A CA -0.558 51.419 52.037 -0.100 0.000 0.789 49 A CB 1.500 20.443 19.000 -0.096 0.000 1.325 49 A HN 0.529 8.679 8.150 -0.000 0.000 0.437 50 S N -0.131 115.526 115.700 -0.072 0.000 2.747 50 S HA 0.531 5.001 4.470 0.001 0.000 0.300 50 S C -0.999 173.564 174.600 -0.062 0.000 1.121 50 S CA -0.884 57.281 58.200 -0.058 0.000 0.995 50 S CB 0.577 63.746 63.200 -0.052 0.000 1.113 50 S HN 0.562 8.872 8.310 -0.000 0.000 0.547 51 D N 1.001 121.373 120.400 -0.047 0.000 2.660 51 D HA 0.036 4.677 4.640 0.001 0.000 0.253 51 D C -0.392 175.849 176.300 -0.098 0.000 1.256 51 D CA 0.144 54.118 54.000 -0.042 0.000 0.914 51 D CB -0.780 40.059 40.800 0.066 0.000 1.137 51 D HN 0.481 8.851 8.370 -0.000 0.000 0.542 52 C N 3.753 122.996 119.300 -0.096 0.000 2.595 52 C HA 0.193 4.654 4.460 0.001 0.000 0.374 52 C C 1.302 176.201 174.990 -0.153 0.000 1.250 52 C CA -0.609 58.346 59.018 -0.106 0.000 1.595 52 C CB -1.709 25.982 27.740 -0.083 0.000 2.257 52 C HN 0.575 8.805 8.230 -0.000 0.000 0.568 53 S N 2.868 118.441 115.700 -0.211 0.000 2.681 53 S HA 0.350 4.820 4.470 0.001 0.000 0.270 53 S C 1.086 175.662 174.600 -0.040 0.000 1.209 53 S CA -0.768 57.258 58.200 -0.291 0.000 0.988 53 S CB 0.783 63.783 63.200 -0.333 0.000 1.006 53 S HN 0.421 8.731 8.310 -0.000 0.000 0.558 54 V N 1.122 121.107 119.914 0.119 0.000 2.392 54 V HA -0.187 3.934 4.120 0.001 0.000 0.249 54 V C 2.955 179.074 176.094 0.042 0.000 1.059 54 V CA 2.411 64.770 62.300 0.099 0.000 1.051 54 V CB -1.238 30.670 31.823 0.140 0.000 0.658 54 V HN 0.961 9.151 8.190 -0.000 0.000 0.455 55 Q N 0.944 120.768 119.800 0.040 0.000 2.030 55 Q HA -0.267 4.074 4.340 0.001 0.000 0.204 55 Q C 2.228 178.220 176.000 -0.014 0.000 0.986 55 Q CA 2.452 58.262 55.803 0.012 0.000 0.843 55 Q CB -0.455 28.288 28.738 0.008 0.000 0.904 55 Q HN 0.622 8.892 8.270 -0.000 0.000 0.420 56 K N -0.511 119.868 120.400 -0.036 0.000 2.057 56 K HA -0.110 4.211 4.320 0.001 0.000 0.207 56 K C 2.006 178.580 176.600 -0.044 0.000 1.049 56 K CA 1.462 57.721 56.287 -0.047 0.000 0.931 56 K CB -0.228 32.231 32.500 -0.069 0.000 0.714 56 K HN 0.331 8.581 8.250 -0.000 0.000 0.440 57 I N 0.485 121.030 120.570 -0.041 0.000 2.226 57 I HA -0.269 3.901 4.170 0.001 0.000 0.245 57 I C 2.563 178.660 176.117 -0.033 0.000 1.100 57 I CA 1.195 62.468 61.300 -0.044 0.000 1.374 57 I CB -0.391 37.586 38.000 -0.039 0.000 1.057 57 I HN 0.249 8.459 8.210 -0.000 0.000 0.413 58 S N 0.574 116.264 115.700 -0.017 0.000 2.368 58 S HA -0.226 4.244 4.470 0.001 0.000 0.225 58 S C 1.731 176.323 174.600 -0.013 0.000 1.030 58 S CA 1.879 60.072 58.200 -0.011 0.000 0.999 58 S CB -0.308 62.893 63.200 0.001 0.000 0.844 58 S HN 0.372 8.682 8.310 -0.000 0.000 0.459 59 D N 1.041 121.432 120.400 -0.016 0.000 2.144 59 D HA -0.010 4.630 4.640 0.001 0.000 0.200 59 D C 1.860 178.149 176.300 -0.019 0.000 0.978 59 D CA 1.052 55.043 54.000 -0.016 0.000 0.833 59 D CB -0.332 40.457 40.800 -0.019 0.000 0.961 59 D HN 0.476 8.846 8.370 -0.000 0.000 0.470 60 I N 0.151 120.704 120.570 -0.029 0.000 2.286 60 I HA -0.177 3.993 4.170 0.001 0.000 0.245 60 I C 2.187 178.287 176.117 -0.028 0.000 1.104 60 I CA 0.760 62.040 61.300 -0.033 0.000 1.397 60 I CB 0.004 37.974 38.000 -0.050 0.000 1.072 60 I HN -0.044 8.166 8.210 -0.000 0.000 0.417 61 L N -0.232 120.973 121.223 -0.030 0.000 2.307 61 L HA 0.195 4.535 4.340 0.001 0.000 0.211 61 L C 1.749 178.612 176.870 -0.011 0.000 1.099 61 L CA 0.772 55.596 54.840 -0.026 0.000 0.816 61 L CB -0.354 41.683 42.059 -0.037 0.000 0.952 61 L HN 0.487 8.717 8.230 -0.000 0.000 0.455 62 G N 0.618 109.413 108.800 -0.007 0.000 2.179 62 G HA2 -0.271 3.689 3.960 0.001 0.000 0.260 62 G HA3 -0.271 3.689 3.960 0.001 0.000 0.260 62 G C 0.217 175.119 174.900 0.002 0.000 0.977 62 G CA -0.135 44.965 45.100 0.000 0.000 0.641 62 G HN 0.186 8.476 8.290 -0.000 0.000 0.533 63 L N 1.780 123.002 121.223 -0.001 0.000 2.371 63 L HA 0.440 4.780 4.340 0.001 0.000 0.272 63 L C 0.918 177.790 176.870 0.004 0.000 1.124 63 L CA -0.665 54.177 54.840 0.003 0.000 0.816 63 L CB 0.670 42.729 42.059 -0.000 0.000 1.129 63 L HN 0.421 8.651 8.230 -0.000 0.000 0.448 64 D N 2.197 122.601 120.400 0.007 0.000 2.363 64 D HA -0.014 4.626 4.640 0.001 0.000 0.240 64 D C 0.660 176.966 176.300 0.010 0.000 1.236 64 D CA -0.199 53.806 54.000 0.008 0.000 0.927 64 D CB 0.744 41.550 40.800 0.010 0.000 1.150 64 D HN 0.333 8.703 8.370 -0.000 0.000 0.458 65 K N 0.229 120.636 120.400 0.012 0.000 2.152 65 K HA -0.142 4.179 4.320 0.001 0.000 0.206 65 K C 1.929 178.539 176.600 0.016 0.000 1.048 65 K CA 1.388 57.685 56.287 0.016 0.000 0.933 65 K CB -0.303 32.210 32.500 0.020 0.000 0.721 65 K HN 0.570 8.820 8.250 -0.000 0.000 0.447 66 A N 1.457 124.284 122.820 0.013 0.000 1.898 66 A HA -0.090 4.230 4.320 0.001 0.000 0.216 66 A C 2.368 179.959 177.584 0.012 0.000 1.181 66 A CA 1.755 53.798 52.037 0.011 0.000 0.620 66 A CB -0.542 18.463 19.000 0.010 0.000 0.819 66 A HN 0.324 8.474 8.150 -0.000 0.000 0.442 67 A N -0.546 122.281 122.820 0.012 0.000 1.902 67 A HA -0.002 4.318 4.320 0.001 0.000 0.217 67 A C 2.235 179.826 177.584 0.012 0.000 1.181 67 A CA 1.830 53.875 52.037 0.012 0.000 0.623 67 A CB -0.925 18.081 19.000 0.011 0.000 0.818 67 A HN 0.380 8.530 8.150 -0.000 0.000 0.443 68 V N -0.568 119.352 119.914 0.010 0.000 2.307 68 V HA -0.199 3.922 4.120 0.001 0.000 0.245 68 V C 2.803 178.906 176.094 0.016 0.000 1.045 68 V CA 2.262 64.568 62.300 0.009 0.000 1.024 68 V CB -0.769 31.060 31.823 0.009 0.000 0.651 68 V HN 0.655 8.845 8.190 -0.000 0.000 0.449 69 S N -0.370 115.341 115.700 0.019 0.000 2.359 69 S HA -0.279 4.191 4.470 0.001 0.000 0.224 69 S C 2.235 176.844 174.600 0.014 0.000 1.035 69 S CA 2.079 60.290 58.200 0.017 0.000 1.018 69 S CB -0.356 62.851 63.200 0.011 0.000 0.876 69 S HN 0.538 8.848 8.310 -0.000 0.000 0.448 70 R N -0.267 120.241 120.500 0.014 0.000 2.091 70 R HA -0.099 4.241 4.340 0.001 0.000 0.238 70 R C 2.098 178.411 176.300 0.022 0.000 1.136 70 R CA 2.127 58.236 56.100 0.015 0.000 0.959 70 R CB -0.685 29.624 30.300 0.016 0.000 0.856 70 R HN 0.442 8.712 8.270 -0.000 0.000 0.437 71 T N -0.139 114.429 114.554 0.022 0.000 2.896 71 T HA -0.012 4.338 4.350 0.001 0.000 0.263 71 T C 1.802 176.522 174.700 0.033 0.000 1.050 71 T CA 0.982 63.099 62.100 0.028 0.000 1.140 71 T CB 0.027 68.907 68.868 0.020 0.000 0.877 71 T HN 0.017 8.257 8.240 -0.000 0.000 0.457 72 V N 1.709 121.639 119.914 0.027 0.000 2.343 72 V HA -0.176 3.944 4.120 0.001 0.000 0.247 72 V C 2.507 178.622 176.094 0.034 0.000 1.051 72 V CA 1.539 63.858 62.300 0.032 0.000 1.036 72 V CB -0.468 31.375 31.823 0.033 0.000 0.654 72 V HN 0.452 8.642 8.190 -0.000 0.000 0.451 73 K N -0.286 120.128 120.400 0.025 0.000 2.063 73 K HA -0.186 4.135 4.320 0.001 0.000 0.208 73 K C 2.325 178.942 176.600 0.029 0.000 1.048 73 K CA 1.186 57.484 56.287 0.019 0.000 0.928 73 K CB -0.201 32.305 32.500 0.010 0.000 0.713 73 K HN 0.294 8.544 8.250 -0.000 0.000 0.442 74 K N 0.991 121.415 120.400 0.040 0.000 2.057 74 K HA -0.106 4.214 4.320 0.001 0.000 0.207 74 K C 2.146 178.795 176.600 0.081 0.000 1.049 74 K CA 1.172 57.491 56.287 0.055 0.000 0.931 74 K CB -0.357 32.181 32.500 0.063 0.000 0.714 74 K HN 0.191 8.441 8.250 -0.000 0.000 0.440 75 L N 0.747 122.030 121.223 0.100 0.000 2.141 75 L HA -0.118 4.223 4.340 0.001 0.000 0.209 75 L C 2.562 179.497 176.870 0.109 0.000 1.094 75 L CA 0.927 55.866 54.840 0.165 0.000 0.763 75 L CB -0.301 41.851 42.059 0.155 0.000 0.908 75 L HN 0.286 8.516 8.230 -0.000 0.000 0.437 76 E N 0.670 120.905 120.200 0.058 0.000 2.077 76 E HA -0.248 4.102 4.350 0.001 0.000 0.193 76 E C 1.925 178.525 176.600 -0.001 0.000 0.989 76 E CA 1.335 57.750 56.400 0.025 0.000 0.800 76 E CB 0.117 29.825 29.700 0.014 0.000 0.746 76 E HN 0.513 8.873 8.360 -0.000 0.000 0.452 77 E N 0.268 120.471 120.200 0.004 0.000 2.110 77 E HA -0.160 4.190 4.350 0.001 0.000 0.193 77 E C 1.799 178.374 176.600 -0.042 0.000 0.988 77 E CA 1.024 57.417 56.400 -0.012 0.000 0.804 77 E CB 0.075 29.777 29.700 0.003 0.000 0.745 77 E HN 0.136 8.496 8.360 -0.000 0.000 0.458 78 K N 0.284 120.656 120.400 -0.047 0.000 2.487 78 K HA 0.045 4.365 4.320 0.001 0.000 0.192 78 K C 0.024 176.393 176.600 -0.385 0.000 1.027 78 K CA 0.209 56.396 56.287 -0.167 0.000 1.054 78 K CB 0.281 32.744 32.500 -0.061 0.000 0.824 78 K HN -0.024 8.226 8.250 -0.000 0.000 0.510 79 K N -1.153 119.119 120.400 -0.213 0.000 3.291 79 K HA -0.219 4.101 4.320 0.001 0.000 0.290 79 K C -0.051 176.433 176.600 -0.193 0.000 1.235 79 K CA 0.664 56.840 56.287 -0.185 0.000 0.848 79 K CB -1.755 30.636 32.500 -0.180 0.000 1.295 79 K HN 0.193 8.443 8.250 -0.000 0.000 0.497 80 Y N -0.136 120.181 120.300 0.028 0.000 2.448 80 Y HA 0.147 4.697 4.550 0.000 0.000 0.289 80 Y C 1.262 177.172 175.900 0.017 0.000 1.114 80 Y CA 0.401 58.520 58.100 0.032 0.000 1.235 80 Y CB 0.341 38.827 38.460 0.043 0.000 1.045 80 Y HN 0.344 8.624 8.280 -0.000 0.000 0.554 81 I N -1.852 118.807 120.570 0.149 0.000 3.042 81 I HA 0.594 4.764 4.170 0.001 0.000 0.310 81 I C -0.870 175.272 176.117 0.042 0.000 1.117 81 I CA -1.530 59.818 61.300 0.081 0.000 1.003 81 I CB 2.452 40.491 38.000 0.066 0.000 1.228 81 I HN 0.022 8.232 8.210 -0.000 0.000 0.443 82 E N 2.155 122.370 120.200 0.024 0.000 2.356 82 E HA 0.627 4.978 4.350 0.001 0.000 0.275 82 E C -1.635 174.970 176.600 0.008 0.000 0.904 82 E CA -1.149 55.256 56.400 0.009 0.000 0.757 82 E CB 2.276 31.975 29.700 -0.003 0.000 1.232 82 E HN 0.470 8.829 8.360 -0.000 0.000 0.442 83 V N 2.454 122.372 119.914 0.007 0.000 2.508 83 V HA 0.120 4.241 4.120 0.001 0.000 0.281 83 V C -0.013 176.073 176.094 -0.013 0.000 1.041 83 V CA -0.505 61.809 62.300 0.024 0.000 1.016 83 V CB 0.716 32.544 31.823 0.008 0.000 0.984 83 V HN 0.642 8.832 8.190 -0.000 0.000 0.478 84 N N 4.029 122.706 118.700 -0.038 0.000 2.457 84 N HA 0.301 5.041 4.740 0.001 0.000 0.250 84 N C 1.005 176.403 175.510 -0.186 0.000 0.982 84 N CA 0.213 53.153 53.050 -0.182 0.000 0.941 84 N CB 1.829 40.112 38.487 -0.340 0.000 1.120 84 N HN 0.657 9.037 8.380 -0.000 0.000 0.505 85 G N 1.584 110.318 108.800 -0.111 0.000 2.443 85 G HA2 -0.170 3.791 3.960 0.001 0.000 0.219 85 G HA3 -0.170 3.791 3.960 0.001 0.000 0.219 85 G C 0.174 175.105 174.900 0.052 0.000 1.131 85 G CA 0.244 45.343 45.100 -0.002 0.000 0.775 85 G HN 0.877 9.167 8.290 -0.000 0.000 0.547 86 H N 0.307 119.402 119.070 0.042 0.000 2.626 86 H HA -0.197 4.359 4.556 0.001 0.000 0.317 86 H C 2.109 177.451 175.328 0.024 0.000 1.140 86 H CA 0.860 56.922 56.048 0.024 0.000 1.134 86 H CB -1.745 28.026 29.762 0.014 0.000 1.486 86 H HN 0.589 8.869 8.280 -0.000 0.000 0.417 87 S N -0.613 115.148 115.700 0.102 0.000 2.387 87 S HA -0.200 4.271 4.470 0.001 0.000 0.230 87 S C 1.435 176.073 174.600 0.063 0.000 1.035 87 S CA 1.639 59.880 58.200 0.068 0.000 1.014 87 S CB 0.076 63.299 63.200 0.038 0.000 0.836 87 S HN 0.647 8.957 8.310 -0.000 0.000 0.466 88 E N 1.326 121.565 120.200 0.066 0.000 2.444 88 E HA 0.214 4.564 4.350 0.001 0.000 0.191 88 E C -0.788 175.834 176.600 0.036 0.000 1.041 88 E CA -0.118 56.308 56.400 0.044 0.000 0.883 88 E CB 0.235 29.957 29.700 0.036 0.000 1.024 88 E HN 0.542 8.902 8.360 -0.000 0.000 0.470 89 D N 0.615 121.043 120.400 0.045 0.000 2.340 89 D HA 0.153 4.794 4.640 0.001 0.000 0.240 89 D C -0.182 176.115 176.300 -0.005 0.000 1.001 89 D CA -0.617 53.384 54.000 0.002 0.000 0.888 89 D CB 1.338 42.108 40.800 -0.050 0.000 1.310 89 D HN -0.161 8.209 8.370 -0.000 0.000 0.474 90 K N 1.737 122.121 120.400 -0.026 0.000 2.737 90 K HA 0.177 4.498 4.320 0.001 0.000 0.251 90 K C 0.084 176.661 176.600 -0.038 0.000 1.280 90 K CA -0.082 56.192 56.287 -0.022 0.000 1.219 90 K CB -0.154 32.333 32.500 -0.022 0.000 1.587 90 K HN 0.317 8.567 8.250 -0.000 0.000 0.279 91 R N -1.804 118.676 120.500 -0.033 0.000 2.692 91 R HA 0.225 4.566 4.340 0.001 0.000 0.269 91 R C -0.338 175.966 176.300 0.008 0.000 1.030 91 R CA -0.992 55.075 56.100 -0.054 0.000 0.882 91 R CB 0.278 30.485 30.300 -0.155 0.000 1.250 91 R HN 0.105 8.375 8.270 -0.000 0.000 0.465 92 T N -1.170 113.383 114.554 -0.001 0.000 2.701 92 T HA 0.134 4.485 4.350 0.001 0.000 0.303 92 T C 0.523 175.289 174.700 0.109 0.000 1.030 92 T CA -0.405 61.724 62.100 0.048 0.000 1.010 92 T CB 0.116 68.960 68.868 -0.039 0.000 1.007 92 T HN 0.485 8.725 8.240 -0.000 0.000 0.532 93 Y N 0.133 120.487 120.300 0.090 0.000 2.459 93 Y HA 0.492 5.042 4.550 0.001 0.000 0.349 93 Y C -0.109 175.848 175.900 0.096 0.000 1.266 93 Y CA -0.991 57.155 58.100 0.076 0.000 1.483 93 Y CB -0.263 38.206 38.460 0.015 0.000 1.362 93 Y HN 0.949 9.229 8.280 -0.000 0.000 0.628 94 A N 3.196 126.010 122.820 -0.010 0.000 2.498 94 A HA 0.701 5.022 4.320 0.001 0.000 0.298 94 A C -1.497 176.107 177.584 0.033 0.000 1.075 94 A CA -1.010 50.964 52.037 -0.104 0.000 0.714 94 A CB 1.153 20.173 19.000 0.032 0.000 1.299 94 A HN 0.636 8.786 8.150 -0.000 0.000 0.407 95 I N 2.334 122.915 120.570 0.019 0.000 2.353 95 I HA 0.352 4.522 4.170 0.001 0.000 0.293 95 I C -0.627 175.487 176.117 -0.006 0.000 0.992 95 I CA -0.462 60.864 61.300 0.043 0.000 1.268 95 I CB 0.881 38.913 38.000 0.054 0.000 1.387 95 I HN 0.539 8.749 8.210 -0.000 0.000 0.478 96 N N 5.894 124.590 118.700 -0.007 0.000 2.265 96 N HA 0.515 5.255 4.740 0.001 0.000 0.300 96 N C -0.541 174.966 175.510 -0.006 0.000 1.148 96 N CA -0.690 52.349 53.050 -0.020 0.000 0.772 96 N CB 2.380 40.853 38.487 -0.024 0.000 1.434 96 N HN 0.378 8.758 8.380 -0.000 0.000 0.481 97 L N 1.046 122.260 121.223 -0.015 0.000 2.456 97 L HA 0.151 4.491 4.340 0.001 0.000 0.272 97 L C 1.523 178.413 176.870 0.033 0.000 1.189 97 L CA -0.120 54.730 54.840 0.016 0.000 0.846 97 L CB 0.169 42.225 42.059 -0.005 0.000 1.111 97 L HN 0.652 8.882 8.230 -0.000 0.000 0.475 98 T N -0.929 113.664 114.554 0.065 0.000 2.732 98 T HA 0.181 4.531 4.350 0.001 0.000 0.287 98 T C 0.403 175.143 174.700 0.067 0.000 0.993 98 T CA -0.909 61.223 62.100 0.054 0.000 0.966 98 T CB 0.956 69.856 68.868 0.052 0.000 1.047 98 T HN 0.468 8.708 8.240 -0.000 0.000 0.527 102 Q N 0.695 120.575 119.800 0.133 0.000 2.084 102 Q HA -0.010 4.330 4.340 0.001 0.000 0.202 102 Q C 2.165 178.268 176.000 0.171 0.000 0.978 102 Q CA 1.677 57.559 55.803 0.131 0.000 0.844 102 Q CB -0.042 28.747 28.738 0.085 0.000 0.898 102 Q HN 0.632 8.902 8.270 -0.000 0.000 0.426 103 E N 0.508 120.796 120.200 0.146 0.000 2.051 103 E HA -0.205 4.145 4.350 0.001 0.000 0.192 103 E C 1.955 178.631 176.600 0.126 0.000 0.991 103 E CA 0.859 57.337 56.400 0.131 0.000 0.799 103 E CB -0.128 29.646 29.700 0.123 0.000 0.748 103 E HN 0.151 8.511 8.360 -0.000 0.000 0.449 104 L N 0.524 121.831 121.223 0.140 0.000 2.012 104 L HA -0.234 4.106 4.340 0.001 0.000 0.210 104 L C 2.254 179.155 176.870 0.051 0.000 1.073 104 L CA 1.815 56.693 54.840 0.063 0.000 0.748 104 L CB -0.766 41.271 42.059 -0.037 0.000 0.891 104 L HN 0.158 8.388 8.230 -0.000 0.000 0.431 105 Y N 0.563 120.892 120.300 0.048 0.000 2.165 105 Y HA -0.291 4.259 4.550 0.001 0.000 0.286 105 Y C 2.657 178.621 175.900 0.107 0.000 1.155 105 Y CA 2.279 60.456 58.100 0.128 0.000 1.164 105 Y CB -0.305 38.186 38.460 0.051 0.000 0.978 105 Y HN 0.516 8.796 8.280 -0.000 0.000 0.513 106 E N -0.775 119.474 120.200 0.080 0.000 2.085 106 E HA -0.207 4.144 4.350 0.001 0.000 0.194 106 E C 2.136 178.691 176.600 -0.074 0.000 0.994 106 E CA 1.795 58.204 56.400 0.015 0.000 0.801 106 E CB -0.295 29.458 29.700 0.088 0.000 0.743 106 E HN 0.384 8.744 8.360 -0.000 0.000 0.453 107 V N 0.303 120.183 119.914 -0.056 0.000 2.535 107 V HA -0.063 4.057 4.120 0.001 0.000 0.246 107 V C 2.130 178.115 176.094 -0.181 0.000 1.045 107 V CA 1.543 63.822 62.300 -0.034 0.000 1.058 107 V CB 0.120 31.985 31.823 0.069 0.000 0.689 107 V HN 0.444 8.634 8.190 -0.000 0.000 0.461 108 A N -0.017 122.495 122.820 -0.512 0.000 2.123 108 A HA -0.059 4.261 4.320 0.001 0.000 0.214 108 A C 2.395 179.626 177.584 -0.589 0.000 1.152 108 A CA 1.286 52.723 52.037 -1.000 0.000 0.728 108 A CB -0.386 17.741 19.000 -1.456 0.000 0.814 108 A HN 0.644 8.794 8.150 -0.000 0.000 0.464 109 S N 0.735 116.197 115.700 -0.397 0.000 2.402 109 S HA -0.174 4.296 4.470 0.001 0.000 0.229 109 S C 1.243 175.778 174.600 -0.109 0.000 1.021 109 S CA 1.245 59.299 58.200 -0.243 0.000 0.974 109 S CB -0.437 62.440 63.200 -0.537 0.000 0.800 109 S HN 0.541 8.851 8.310 -0.000 0.000 0.484 110 D N 0.944 121.298 120.400 -0.076 0.000 2.144 110 D HA -0.056 4.584 4.640 0.001 0.000 0.199 110 D C 1.503 177.835 176.300 0.055 0.000 0.984 110 D CA 0.916 54.920 54.000 0.006 0.000 0.834 110 D CB -0.430 40.392 40.800 0.036 0.000 0.955 110 D HN 0.479 8.849 8.370 -0.000 0.000 0.465 111 F N 1.932 121.814 119.950 -0.113 0.000 2.113 111 F HA -0.057 4.471 4.527 0.000 0.000 0.297 111 F C 2.298 178.008 175.800 -0.149 0.000 1.103 111 F CA 1.199 59.127 58.000 -0.119 0.000 1.248 111 F CB -0.399 38.559 39.000 -0.071 0.000 0.999 111 F HN -0.077 8.223 8.300 -0.000 0.000 0.475 112 A N 0.617 123.348 122.820 -0.148 0.000 1.908 112 A HA -0.180 4.140 4.320 0.001 0.000 0.218 112 A C 2.319 179.872 177.584 -0.052 0.000 1.181 112 A CA 2.075 54.063 52.037 -0.081 0.000 0.627 112 A CB -1.260 17.842 19.000 0.170 0.000 0.818 112 A HN 0.487 8.637 8.150 -0.000 0.000 0.445 113 I N -0.575 119.981 120.570 -0.024 0.000 2.226 113 I HA -0.203 3.968 4.170 0.001 0.000 0.245 113 I C 2.477 178.563 176.117 -0.052 0.000 1.100 113 I CA 1.210 62.504 61.300 -0.010 0.000 1.374 113 I CB -0.255 37.750 38.000 0.008 0.000 1.057 113 I HN 0.241 8.451 8.210 -0.000 0.000 0.413 114 E N 0.813 120.958 120.200 -0.092 0.000 2.077 114 E HA -0.182 4.168 4.350 0.001 0.000 0.193 114 E C 2.307 178.808 176.600 -0.166 0.000 0.989 114 E CA 1.162 57.495 56.400 -0.110 0.000 0.800 114 E CB -0.223 29.419 29.700 -0.097 0.000 0.746 114 E HN 0.454 8.814 8.360 -0.000 0.000 0.452 115 R N 0.416 120.748 120.500 -0.280 0.000 2.092 115 R HA -0.142 4.198 4.340 0.001 0.000 0.231 115 R C 2.314 178.534 176.300 -0.133 0.000 1.119 115 R CA 1.396 57.334 56.100 -0.270 0.000 0.970 115 R CB -0.152 29.901 30.300 -0.410 0.000 0.864 115 R HN 0.094 8.364 8.270 -0.000 0.000 0.440 116 E N 1.414 121.563 120.200 -0.085 0.000 2.072 116 E HA -0.195 4.155 4.350 0.001 0.000 0.191 116 E C 1.836 178.408 176.600 -0.048 0.000 0.985 116 E CA 1.469 57.845 56.400 -0.040 0.000 0.801 116 E CB 0.027 29.732 29.700 0.008 0.000 0.750 116 E HN 0.125 8.485 8.360 -0.000 0.000 0.452 117 K N 0.173 120.548 120.400 -0.042 0.000 2.032 117 K HA -0.281 4.039 4.320 0.001 0.000 0.209 117 K C 2.365 178.946 176.600 -0.031 0.000 1.048 117 K CA 1.813 58.083 56.287 -0.028 0.000 0.927 117 K CB -0.198 32.289 32.500 -0.021 0.000 0.712 117 K HN 0.265 8.515 8.250 -0.000 0.000 0.441 118 Q N 0.504 120.275 119.800 -0.048 0.000 2.061 118 Q HA -0.203 4.138 4.340 0.001 0.000 0.204 118 Q C 2.184 178.168 176.000 -0.025 0.000 0.984 118 Q CA 1.609 57.390 55.803 -0.037 0.000 0.846 118 Q CB -0.187 28.515 28.738 -0.061 0.000 0.902 118 Q HN 0.349 8.619 8.270 -0.000 0.000 0.421 119 L N 0.435 121.629 121.223 -0.049 0.000 2.081 119 L HA -0.152 4.189 4.340 0.001 0.000 0.212 119 L C 1.658 178.489 176.870 -0.064 0.000 1.080 119 L CA 1.733 56.542 54.840 -0.052 0.000 0.754 119 L CB -0.161 41.848 42.059 -0.083 0.000 0.893 119 L HN 0.333 8.563 8.230 -0.000 0.000 0.433 120 L N -1.355 119.803 121.223 -0.108 0.000 2.628 120 L HA 0.093 4.433 4.340 0.001 0.000 0.229 120 L C 1.962 178.891 176.870 0.098 0.000 1.137 120 L CA -0.103 54.639 54.840 -0.164 0.000 0.909 120 L CB -0.379 41.505 42.059 -0.290 0.000 1.137 120 L HN 0.273 8.503 8.230 -0.000 0.000 0.470 121 E N 0.928 121.180 120.200 0.086 0.000 2.136 121 E HA -0.246 4.104 4.350 0.001 0.000 0.202 121 E C 1.119 177.798 176.600 0.131 0.000 1.019 121 E CA 1.472 57.926 56.400 0.090 0.000 0.819 121 E CB 0.123 29.857 29.700 0.056 0.000 0.739 121 E HN 0.451 8.811 8.360 -0.000 0.000 0.458 122 E N -0.290 120.024 120.200 0.191 0.000 2.465 122 E HA 0.036 4.386 4.350 0.001 0.000 0.191 122 E C -0.357 176.310 176.600 0.111 0.000 1.053 122 E CA 0.125 56.597 56.400 0.120 0.000 0.869 122 E CB 0.004 29.736 29.700 0.053 0.000 0.977 122 E HN 0.112 8.472 8.360 -0.000 0.000 0.483 123 F N 1.835 121.782 119.950 -0.006 0.000 2.404 123 F HA 0.184 4.711 4.527 0.000 0.000 0.345 123 F C 1.187 176.990 175.800 0.005 0.000 1.110 123 F CA -0.770 57.227 58.000 -0.005 0.000 1.130 123 F CB 0.825 39.819 39.000 -0.010 0.000 1.129 123 F HN -0.238 8.062 8.300 -0.000 0.000 0.500 124 E N 2.199 122.464 120.200 0.108 0.000 2.392 124 E HA 0.014 4.364 4.350 0.001 0.000 0.259 124 E C 0.859 177.539 176.600 0.134 0.000 1.108 124 E CA -0.396 56.057 56.400 0.089 0.000 0.916 124 E CB 0.637 30.357 29.700 0.034 0.000 0.989 124 E HN 0.520 8.880 8.360 -0.000 0.000 0.432 125 E N 0.994 121.255 120.200 0.102 0.000 2.097 125 E HA -0.239 4.111 4.350 0.001 0.000 0.196 125 E C 1.798 178.468 176.600 0.117 0.000 1.000 125 E CA 1.529 57.993 56.400 0.107 0.000 0.804 125 E CB -0.337 29.408 29.700 0.075 0.000 0.740 125 E HN 0.589 8.949 8.360 -0.000 0.000 0.454 126 A N 0.972 123.847 122.820 0.091 0.000 2.066 126 A HA -0.142 4.179 4.320 0.001 0.000 0.218 126 A C 1.972 179.619 177.584 0.104 0.000 1.157 126 A CA 1.043 53.131 52.037 0.084 0.000 0.670 126 A CB -0.259 18.773 19.000 0.053 0.000 0.804 126 A HN 0.193 8.343 8.150 -0.000 0.000 0.453 127 E N 0.047 120.322 120.200 0.125 0.000 2.107 127 E HA -0.138 4.212 4.350 0.001 0.000 0.191 127 E C 1.893 178.679 176.600 0.310 0.000 0.982 127 E CA 1.051 57.548 56.400 0.162 0.000 0.809 127 E CB -0.099 29.637 29.700 0.060 0.000 0.756 127 E HN 0.578 8.938 8.360 -0.000 0.000 0.459 128 K N 0.881 121.475 120.400 0.323 0.000 2.026 128 K HA -0.165 4.155 4.320 0.001 0.000 0.208 128 K C 1.800 178.535 176.600 0.225 0.000 1.048 128 K CA 1.485 57.887 56.287 0.191 0.000 0.929 128 K CB -0.085 32.531 32.500 0.193 0.000 0.713 128 K HN 0.036 8.286 8.250 -0.000 0.000 0.439 129 D N 0.742 121.284 120.400 0.237 0.000 2.104 129 D HA -0.195 4.446 4.640 0.001 0.000 0.194 129 D C 2.018 178.430 176.300 0.186 0.000 0.994 129 D CA 1.276 55.417 54.000 0.236 0.000 0.830 129 D CB -0.224 40.661 40.800 0.143 0.000 0.959 129 D HN 0.129 8.499 8.370 -0.000 0.000 0.452 130 Q N 0.363 120.240 119.800 0.129 0.000 2.096 130 Q HA -0.138 4.202 4.340 0.001 0.000 0.204 130 Q C 2.064 178.105 176.000 0.068 0.000 0.982 130 Q CA 0.950 56.807 55.803 0.090 0.000 0.850 130 Q CB -0.523 28.258 28.738 0.070 0.000 0.901 130 Q HN 0.278 8.548 8.270 -0.000 0.000 0.422 131 L N -0.508 120.737 121.223 0.037 0.000 1.989 131 L HA -0.105 4.235 4.340 0.001 0.000 0.211 131 L C 1.868 178.653 176.870 -0.141 0.000 1.071 131 L CA 1.853 56.641 54.840 -0.088 0.000 0.749 131 L CB -0.783 41.133 42.059 -0.239 0.000 0.890 131 L HN 0.289 8.519 8.230 -0.000 0.000 0.431 132 F N -0.386 119.579 119.950 0.025 0.000 2.171 132 F HA -0.183 4.345 4.527 0.000 0.000 0.300 132 F C 2.318 178.126 175.800 0.014 0.000 1.090 132 F CA 1.605 59.610 58.000 0.009 0.000 1.293 132 F CB -0.690 38.310 39.000 0.000 0.000 1.013 132 F HN 0.061 8.361 8.300 -0.000 0.000 0.486 133 I N -0.435 120.245 120.570 0.182 0.000 2.179 133 I HA -0.298 3.873 4.170 0.001 0.000 0.242 133 I C 2.258 178.418 176.117 0.070 0.000 1.088 133 I CA 1.240 62.605 61.300 0.109 0.000 1.357 133 I CB -0.489 37.562 38.000 0.085 0.000 1.051 133 I HN 0.083 8.293 8.210 -0.000 0.000 0.409 134 L N -0.065 121.189 121.223 0.051 0.000 2.093 134 L HA -0.187 4.153 4.340 0.001 0.000 0.208 134 L C 2.491 179.378 176.870 0.027 0.000 1.085 134 L CA 1.136 55.995 54.840 0.031 0.000 0.755 134 L CB -0.532 41.539 42.059 0.021 0.000 0.904 134 L HN 0.267 8.497 8.230 -0.000 0.000 0.435 135 L N -0.006 121.232 121.223 0.025 0.000 2.046 135 L HA -0.239 4.101 4.340 0.001 0.000 0.208 135 L C 2.702 179.598 176.870 0.045 0.000 1.077 135 L CA 1.411 56.267 54.840 0.026 0.000 0.747 135 L CB -0.515 41.554 42.059 0.016 0.000 0.896 135 L HN 0.269 8.499 8.230 -0.000 0.000 0.432 136 K N 0.594 121.033 120.400 0.065 0.000 2.097 136 K HA -0.178 4.143 4.320 0.001 0.000 0.205 136 K C 2.152 178.774 176.600 0.036 0.000 1.050 136 K CA 1.207 57.528 56.287 0.056 0.000 0.938 136 K CB 0.104 32.644 32.500 0.067 0.000 0.718 136 K HN 0.159 8.409 8.250 -0.000 0.000 0.442 137 K N 0.577 120.997 120.400 0.034 0.000 2.063 137 K HA -0.143 4.177 4.320 0.001 0.000 0.208 137 K C 2.133 178.744 176.600 0.017 0.000 1.048 137 K CA 1.572 57.873 56.287 0.023 0.000 0.928 137 K CB -0.168 32.344 32.500 0.021 0.000 0.713 137 K HN 0.161 8.411 8.250 -0.000 0.000 0.442 138 L N 0.323 121.556 121.223 0.018 0.000 2.017 138 L HA -0.209 4.132 4.340 0.001 0.000 0.208 138 L C 2.701 179.580 176.870 0.015 0.000 1.073 138 L CA 1.340 56.188 54.840 0.014 0.000 0.745 138 L CB -0.449 41.618 42.059 0.014 0.000 0.894 138 L HN 0.189 8.419 8.230 -0.000 0.000 0.432 139 R N 0.394 120.906 120.500 0.020 0.000 2.091 139 R HA -0.185 4.155 4.340 0.001 0.000 0.238 139 R C 2.141 178.449 176.300 0.014 0.000 1.136 139 R CA 1.781 57.892 56.100 0.018 0.000 0.959 139 R CB -0.163 30.151 30.300 0.023 0.000 0.856 139 R HN 0.355 8.625 8.270 -0.000 0.000 0.437 140 N N 0.733 119.442 118.700 0.014 0.000 2.104 140 N HA -0.192 4.548 4.740 0.001 0.000 0.190 140 N C 1.516 177.030 175.510 0.007 0.000 1.024 140 N CA 1.448 54.504 53.050 0.010 0.000 0.853 140 N CB -0.280 38.214 38.487 0.011 0.000 1.008 140 N HN 0.155 8.535 8.380 -0.000 0.000 0.424 141 K N 1.211 121.615 120.400 0.007 0.000 2.057 141 K HA 0.041 4.362 4.320 0.001 0.000 0.206 141 K C 1.795 178.398 176.600 0.004 0.000 1.050 141 K CA 0.691 56.980 56.287 0.004 0.000 0.935 141 K CB -0.548 31.953 32.500 0.001 0.000 0.715 141 K HN -0.072 8.178 8.250 -0.000 0.000 0.439 142 V N 1.708 121.626 119.914 0.006 0.000 2.332 142 V HA -0.251 3.870 4.120 0.001 0.000 0.248 142 V C 1.508 177.606 176.094 0.006 0.000 1.055 142 V CA 2.274 64.579 62.300 0.007 0.000 1.038 142 V CB -0.612 31.217 31.823 0.010 0.000 0.651 142 V HN 0.373 8.563 8.190 -0.000 0.000 0.450 143 D N -0.591 119.812 120.400 0.006 0.000 2.265 143 D HA -0.100 4.541 4.640 0.001 0.000 0.208 143 D C 1.426 177.728 176.300 0.003 0.000 0.977 143 D CA 0.791 54.794 54.000 0.004 0.000 0.871 143 D CB -0.069 40.733 40.800 0.004 0.000 0.925 143 D HN 0.583 8.953 8.370 -0.000 0.000 0.485 144 Q N 0.000 119.802 119.800 0.003 0.000 2.315 144 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 144 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 144 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 144 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481