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 3ifb_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 4.366 4.320 0.076 0.000 0.244 1 A C 0.000 177.718 177.584 0.224 0.000 1.274 1 A CA 0.000 52.113 52.037 0.126 0.000 0.836 1 A CB 0.000 19.048 19.000 0.080 0.000 0.831 2 F N -0.186 119.830 119.950 0.111 0.000 2.970 2 F HA -0.272 4.454 4.527 0.332 0.000 0.251 2 F C -2.963 172.917 175.800 0.132 0.000 0.993 2 F CA -0.364 57.745 58.000 0.182 0.000 0.869 2 F CB -0.865 38.215 39.000 0.133 0.000 0.762 2 F HN -0.025 8.488 8.300 0.357 0.000 0.817 3 D N -3.515 116.985 120.400 0.166 0.000 2.354 3 D HA 0.165 4.881 4.640 -0.036 -0.098 0.230 3 D C -1.886 174.382 176.300 -0.054 0.000 1.361 3 D CA -0.770 53.223 54.000 -0.012 0.000 0.992 3 D CB 1.528 42.272 40.800 -0.092 0.000 1.409 3 D HN -0.552 7.918 8.370 0.171 0.003 0.573 4 S N 1.853 117.496 115.700 -0.094 0.000 2.587 4 S HA 0.210 4.522 4.470 -0.264 0.000 0.269 4 S C -1.179 173.233 174.600 -0.314 0.000 1.154 4 S CA -0.389 57.624 58.200 -0.312 0.000 0.824 4 S CB 4.081 66.834 63.200 -0.746 0.000 1.118 4 S HN 0.571 8.878 8.310 -0.005 0.000 0.462 5 T N 1.877 116.223 114.554 -0.346 0.000 2.832 5 T HA 0.118 4.499 4.350 -0.128 -0.108 0.296 5 T C -0.551 173.872 174.700 -0.461 0.000 0.968 5 T CA 0.239 62.184 62.100 -0.258 0.000 1.107 5 T CB 0.079 68.840 68.868 -0.179 0.000 0.916 5 T HN 0.310 8.336 8.240 -0.356 0.000 0.517 6 W N 3.823 125.097 121.300 -0.042 0.000 2.762 6 W HA 0.387 5.150 4.660 -0.073 -0.146 0.355 6 W C -0.674 175.633 176.519 -0.353 0.000 1.124 6 W CA -1.443 55.835 57.345 -0.110 0.000 1.141 6 W CB 3.578 33.071 29.460 0.055 0.000 1.432 6 W HN 0.894 9.028 8.180 0.120 0.118 0.586 7 K N -1.746 118.498 120.400 -0.261 0.000 2.556 7 K HA 0.336 4.189 4.320 -0.778 0.000 0.274 7 K C -2.069 174.142 176.600 -0.649 0.000 0.966 7 K CA -1.833 54.141 56.287 -0.521 0.000 0.865 7 K CB 3.944 36.304 32.500 -0.233 0.000 1.444 7 K HN 0.533 8.766 8.250 -0.028 0.000 0.433 8 V N 2.153 121.750 119.914 -0.527 0.000 2.694 8 V HA -0.348 3.785 4.120 0.022 0.000 0.306 8 V C -1.435 174.649 176.094 -0.017 0.000 1.054 8 V CA 1.868 64.095 62.300 -0.122 0.000 1.161 8 V CB 0.105 31.969 31.823 0.068 0.000 0.916 8 V HN 0.216 8.148 8.190 -0.430 0.000 0.490 9 D N 8.365 128.824 120.400 0.098 0.000 2.735 9 D HA 0.135 4.795 4.640 0.033 0.000 0.267 9 D C 0.221 176.547 176.300 0.043 0.000 1.081 9 D CA 1.469 55.508 54.000 0.065 0.000 0.980 9 D CB 2.329 43.187 40.800 0.097 0.000 1.129 9 D HN 0.753 9.158 8.370 0.221 0.098 0.459 10 R N -2.394 118.134 120.500 0.047 0.000 2.912 10 R HA 0.436 4.778 4.340 0.003 0.000 0.262 10 R C -1.834 174.441 176.300 -0.043 0.000 1.057 10 R CA -2.538 53.567 56.100 0.008 0.000 0.981 10 R CB 3.170 33.480 30.300 0.015 0.000 1.201 10 R HN -0.286 8.030 8.270 0.077 0.000 0.484 11 S N -1.102 114.562 115.700 -0.059 0.000 2.550 11 S HA 0.500 5.008 4.470 -0.117 -0.109 0.270 11 S C -1.551 173.053 174.600 0.007 0.000 1.145 11 S CA -0.772 57.357 58.200 -0.118 0.000 0.852 11 S CB 3.727 66.692 63.200 -0.392 0.000 1.119 11 S HN 0.127 8.424 8.310 -0.022 0.000 0.465 12 E N -0.430 119.815 120.200 0.075 0.000 2.366 12 E HA 0.352 4.758 4.350 0.094 0.000 0.278 12 E C -1.104 175.589 176.600 0.154 0.000 0.923 12 E CA -1.280 55.181 56.400 0.101 0.000 0.761 12 E CB 2.655 32.395 29.700 0.066 0.000 1.231 12 E HN 0.434 8.848 8.360 0.090 0.000 0.443 13 N N -1.298 117.483 118.700 0.135 0.000 2.696 13 N HA -0.327 4.488 4.740 0.124 0.000 0.254 13 N C -0.576 175.044 175.510 0.182 0.000 0.988 13 N CA 0.790 53.929 53.050 0.148 0.000 0.775 13 N CB -1.034 37.540 38.487 0.145 0.000 0.933 13 N HN 0.636 9.080 8.380 0.107 0.000 0.539 14 Y N -1.871 118.444 120.300 0.026 0.000 2.448 14 Y HA -0.225 4.270 4.550 -0.091 0.000 0.289 14 Y C 0.302 176.228 175.900 0.044 0.000 1.114 14 Y CA 2.754 60.844 58.100 -0.018 0.000 1.235 14 Y CB 0.625 39.057 38.460 -0.047 0.000 1.045 14 Y HN -0.121 8.309 8.280 0.255 0.003 0.554 15 D N -2.341 118.126 120.400 0.112 0.000 2.216 15 D HA -0.248 4.412 4.640 0.033 0.000 0.208 15 D C 1.926 178.244 176.300 0.030 0.000 0.960 15 D CA 2.529 56.564 54.000 0.057 0.000 0.861 15 D CB -0.809 40.032 40.800 0.069 0.000 0.985 15 D HN 0.230 8.687 8.370 0.146 0.000 0.493 16 K N 1.310 121.742 120.400 0.054 0.000 2.034 16 K HA -0.319 4.006 4.320 0.008 0.000 0.214 16 K C 1.438 178.047 176.600 0.016 0.000 1.051 16 K CA 2.794 59.102 56.287 0.036 0.000 0.931 16 K CB -0.519 32.021 32.500 0.067 0.000 0.715 16 K HN -0.018 8.279 8.250 0.077 0.000 0.446 17 F N -1.218 118.655 119.950 -0.129 0.000 2.102 17 F HA -0.365 4.076 4.527 -0.143 0.000 0.298 17 F C 1.443 177.062 175.800 -0.302 0.000 1.105 17 F CA 3.510 61.389 58.000 -0.201 0.000 1.239 17 F CB 0.138 38.992 39.000 -0.244 0.000 0.991 17 F HN -0.730 7.565 8.300 0.182 0.114 0.474 18 M N -1.393 118.207 119.600 0.000 0.000 2.117 18 M HA -0.518 3.890 4.480 -0.119 0.000 0.262 18 M C 2.476 178.669 176.300 -0.177 0.000 1.065 18 M CA 3.703 58.940 55.300 -0.105 0.000 1.114 18 M CB -0.110 32.434 32.600 -0.093 0.000 1.361 18 M HN -0.527 7.688 8.290 -0.009 0.069 0.408 19 E N 0.626 120.749 120.200 -0.130 0.000 2.114 19 E HA -0.373 3.909 4.350 -0.112 0.000 0.199 19 E C 2.363 178.820 176.600 -0.238 0.000 1.008 19 E CA 3.283 59.601 56.400 -0.137 0.000 0.810 19 E CB -0.192 29.457 29.700 -0.086 0.000 0.739 19 E HN 0.507 8.704 8.360 -0.079 0.116 0.456 20 K N -3.185 116.996 120.400 -0.364 0.000 2.444 20 K HA -0.040 4.033 4.320 -0.412 0.000 0.193 20 K C 0.988 176.860 176.600 -1.214 0.000 1.024 20 K CA 0.813 56.751 56.287 -0.582 0.000 1.077 20 K CB -0.084 32.157 32.500 -0.433 0.000 0.833 20 K HN -0.529 7.447 8.250 -0.320 0.082 0.517 21 M N -1.786 117.228 119.600 -0.978 0.000 2.549 21 M HA -0.092 3.643 4.480 -1.242 0.000 0.260 21 M C 0.722 176.751 176.300 -0.452 0.000 1.076 21 M CA -0.526 54.277 55.300 -0.829 0.000 1.090 21 M CB -0.315 32.048 32.600 -0.394 0.000 1.418 21 M HN -0.305 7.416 8.290 -0.636 0.187 0.486 22 G N -1.346 107.243 108.800 -0.353 0.000 2.333 22 G HA2 -0.328 3.604 3.960 -0.153 0.000 0.296 22 G HA3 -0.328 3.551 3.960 -0.136 0.000 0.296 22 G C -0.731 174.086 174.900 -0.137 0.000 1.059 22 G CA 0.260 45.252 45.100 -0.181 0.000 1.050 22 G HN -0.384 7.508 8.290 -0.382 0.169 0.508 23 V N -0.314 119.512 119.914 -0.148 0.000 4.089 23 V HA 0.038 4.095 4.120 -0.105 0.000 0.267 23 V C -1.102 174.950 176.094 -0.070 0.000 0.997 23 V CA -1.462 60.773 62.300 -0.107 0.000 0.788 23 V CB 1.279 33.033 31.823 -0.115 0.000 1.175 23 V HN -0.730 7.354 8.190 -0.176 0.000 0.383 24 N N -3.818 114.858 118.700 -0.040 0.000 2.494 24 N HA 0.125 4.844 4.740 -0.035 0.000 0.270 24 N C 0.407 175.915 175.510 -0.003 0.000 1.285 24 N CA -0.959 52.076 53.050 -0.024 0.000 0.812 24 N CB 2.427 40.903 38.487 -0.019 0.000 1.557 24 N HN -0.349 8.014 8.380 -0.029 0.000 0.487 25 I N 0.622 121.190 120.570 -0.004 0.000 2.121 25 I HA -0.447 3.723 4.170 0.001 0.000 0.243 25 I C 0.296 176.424 176.117 0.020 0.000 1.047 25 I CA 3.522 64.824 61.300 0.003 0.000 1.308 25 I CB 0.062 38.061 38.000 -0.001 0.000 1.015 25 I HN 0.352 8.555 8.210 -0.011 0.000 0.410 26 V N -3.011 116.919 119.914 0.026 0.000 2.719 26 V HA -0.277 3.858 4.120 0.024 0.000 0.252 26 V C 2.282 178.423 176.094 0.078 0.000 1.065 26 V CA 2.837 65.160 62.300 0.037 0.000 1.086 26 V CB -1.238 30.603 31.823 0.031 0.000 0.700 26 V HN -0.352 7.833 8.190 0.020 0.016 0.467 27 K N 0.539 121.000 120.400 0.101 0.000 2.001 27 K HA -0.372 4.129 4.320 0.301 0.000 0.214 27 K C 2.639 179.372 176.600 0.221 0.000 1.050 27 K CA 3.363 59.772 56.287 0.203 0.000 0.934 27 K CB -0.753 31.821 32.500 0.124 0.000 0.718 27 K HN -0.069 8.134 8.250 0.064 0.085 0.443 28 R N -2.468 118.108 120.500 0.127 0.000 2.127 28 R HA -0.336 4.097 4.340 0.154 0.000 0.238 28 R C 2.150 178.488 176.300 0.064 0.000 1.134 28 R CA 3.324 59.486 56.100 0.104 0.000 0.975 28 R CB -0.470 29.860 30.300 0.051 0.000 0.865 28 R HN -0.533 7.786 8.270 0.082 0.000 0.447 29 K N -1.321 119.096 120.400 0.028 0.000 2.362 29 K HA -0.156 4.137 4.320 -0.046 0.000 0.200 29 K C 1.598 178.133 176.600 -0.109 0.000 1.046 29 K CA 2.053 58.316 56.287 -0.039 0.000 0.952 29 K CB -0.832 31.642 32.500 -0.042 0.000 0.753 29 K HN -0.391 7.734 8.250 0.041 0.149 0.466 30 L N -6.511 114.701 121.223 -0.019 0.000 2.470 30 L HA 0.440 4.673 4.340 -0.180 0.000 0.219 30 L C 1.851 178.767 176.870 0.077 0.000 1.071 30 L CA 1.139 55.984 54.840 0.009 0.000 0.850 30 L CB -0.080 42.023 42.059 0.074 0.000 1.040 30 L HN -0.418 7.715 8.230 0.062 0.134 0.475 31 A N 1.241 124.133 122.820 0.121 0.000 1.948 31 A HA -0.381 4.142 4.320 0.005 -0.200 0.220 31 A C 1.848 179.521 177.584 0.147 0.000 1.177 31 A CA 2.810 54.949 52.037 0.170 0.000 0.636 31 A CB -0.856 18.342 19.000 0.329 0.000 0.815 31 A HN 0.689 8.765 8.150 0.195 0.192 0.449 32 A N -0.822 122.064 122.820 0.111 0.000 1.968 32 A HA -0.305 4.069 4.320 0.089 0.000 0.227 32 A C 0.819 178.487 177.584 0.140 0.000 1.381 32 A CA 2.646 54.735 52.037 0.086 0.000 0.697 32 A CB -0.262 18.728 19.000 -0.016 0.000 0.836 32 A HN 0.308 8.408 8.150 0.089 0.104 0.497 33 H N -4.935 114.125 119.070 -0.017 0.000 2.777 33 H HA 0.228 4.771 4.556 -0.021 0.000 0.244 33 H C -1.085 174.196 175.328 -0.078 0.000 1.185 33 H CA -1.934 54.093 56.048 -0.036 0.000 0.945 33 H CB 0.515 30.259 29.762 -0.030 0.000 1.994 33 H HN -0.169 8.102 8.280 0.272 0.172 0.638 34 D N 1.178 121.582 120.400 0.006 0.000 2.259 34 D HA 0.037 4.522 4.640 -0.257 0.000 0.216 34 D C -0.509 175.735 176.300 -0.093 0.000 0.961 34 D CA 1.771 55.671 54.000 -0.166 0.000 0.878 34 D CB 1.446 42.031 40.800 -0.358 0.000 1.009 34 D HN -0.212 8.095 8.370 0.068 0.104 0.490 35 N N -4.167 114.531 118.700 -0.003 0.000 6.627 35 N HA -0.425 4.326 4.740 0.020 0.000 0.413 35 N C -2.163 173.388 175.510 0.069 0.000 0.988 35 N CA 0.378 53.434 53.050 0.011 0.000 1.716 35 N CB -0.378 38.088 38.487 -0.035 0.000 0.767 35 N HN -0.446 7.959 8.380 0.041 0.000 0.427 36 L N -1.329 119.941 121.223 0.079 0.000 2.612 36 L HA 0.726 5.378 4.340 0.208 -0.187 0.256 36 L C -2.216 174.715 176.870 0.101 0.000 0.949 36 L CA -0.521 54.440 54.840 0.201 0.000 0.867 36 L CB 3.954 46.205 42.059 0.319 0.000 1.417 36 L HN 0.094 8.335 8.230 0.019 0.000 0.414 37 K N -1.316 119.179 120.400 0.160 0.000 2.499 37 K HA 0.636 4.287 4.320 -1.115 0.000 0.284 37 K C -2.567 174.172 176.600 0.232 0.000 1.039 37 K CA -1.173 55.006 56.287 -0.181 0.000 0.873 37 K CB 3.226 35.636 32.500 -0.150 0.000 1.545 37 K HN 0.605 9.014 8.250 0.266 0.000 0.402 38 L N -1.384 119.955 121.223 0.194 0.000 2.354 38 L HA 0.713 5.410 4.340 0.327 -0.161 0.264 38 L C -0.941 176.051 176.870 0.203 0.000 1.008 38 L CA -1.856 53.191 54.840 0.345 0.000 0.819 38 L CB 4.282 46.687 42.059 0.576 0.000 1.339 38 L HN -0.008 8.078 8.230 -0.053 0.113 0.420 39 T N 5.988 120.631 114.554 0.149 0.000 2.853 39 T HA 0.354 4.902 4.350 0.071 -0.156 0.317 39 T C -1.109 173.655 174.700 0.108 0.000 1.059 39 T CA 0.455 62.608 62.100 0.088 0.000 0.954 39 T CB 0.109 68.989 68.868 0.019 0.000 0.994 39 T HN 0.833 9.046 8.240 0.153 0.119 0.479 40 I N 7.864 128.537 120.570 0.172 0.000 2.488 40 I HA 0.561 4.919 4.170 0.053 -0.156 0.299 40 I C -1.945 174.163 176.117 -0.015 0.000 0.984 40 I CA -1.685 59.683 61.300 0.114 0.000 1.250 40 I CB 3.252 41.419 38.000 0.278 0.000 1.389 40 I HN 0.549 8.896 8.210 0.227 0.000 0.488 41 T N 7.799 122.275 114.554 -0.130 0.000 3.634 41 T HA 0.282 4.531 4.350 -0.169 0.000 0.319 41 T C -1.163 173.367 174.700 -0.284 0.000 0.773 41 T CA -0.119 61.875 62.100 -0.177 0.000 1.085 41 T CB 1.069 69.862 68.868 -0.125 0.000 1.025 41 T HN 0.146 8.288 8.240 -0.163 0.000 0.483 42 Q N 5.387 124.943 119.800 -0.407 0.000 2.443 42 Q HA -0.017 4.049 4.340 -0.614 -0.094 0.232 42 Q C -0.753 175.014 176.000 -0.388 0.000 1.026 42 Q CA 1.111 56.587 55.803 -0.545 0.000 0.924 42 Q CB 1.305 29.601 28.738 -0.737 0.000 1.256 42 Q HN 0.515 8.533 8.270 -0.420 0.000 0.519 43 E N -1.192 118.765 120.200 -0.406 0.000 2.415 43 E HA 0.206 4.426 4.350 -0.217 0.000 0.255 43 E C -0.261 176.188 176.600 -0.253 0.000 0.936 43 E CA -1.485 54.757 56.400 -0.264 0.000 0.876 43 E CB 3.084 32.661 29.700 -0.204 0.000 1.696 43 E HN 0.043 7.954 8.360 -0.554 0.117 0.435 44 G N 1.255 109.957 108.800 -0.164 0.000 2.388 44 G HA2 -0.296 3.599 3.960 -0.108 0.000 0.289 44 G HA3 -0.296 3.612 3.960 -0.087 0.000 0.289 44 G C -0.356 174.460 174.900 -0.140 0.000 0.791 44 G CA 1.703 46.729 45.100 -0.124 0.000 1.619 44 G HN 0.228 8.438 8.290 -0.133 0.000 0.375 45 N N -2.472 116.124 118.700 -0.172 0.000 2.708 45 N HA -0.406 4.234 4.740 -0.167 0.000 0.249 45 N C -1.310 174.055 175.510 -0.242 0.000 1.097 45 N CA 1.194 54.159 53.050 -0.142 0.000 0.710 45 N CB -1.876 36.613 38.487 0.003 0.000 1.032 45 N HN -0.120 8.153 8.380 -0.179 0.000 0.551 46 K N -4.121 115.929 120.400 -0.584 0.000 2.439 46 K HA 0.368 4.597 4.320 -0.386 -0.141 0.260 46 K C -2.153 173.668 176.600 -1.299 0.000 1.032 46 K CA -1.097 54.800 56.287 -0.650 0.000 0.882 46 K CB 3.500 35.866 32.500 -0.222 0.000 1.420 46 K HN -0.427 7.350 8.250 -0.549 0.144 0.455 47 F N -1.624 118.097 119.950 -0.382 0.000 2.659 47 F HA 0.290 4.510 4.527 -0.513 0.000 0.342 47 F C -1.758 173.651 175.800 -0.652 0.000 1.168 47 F CA -0.909 56.703 58.000 -0.646 0.000 1.003 47 F CB 2.759 41.041 39.000 -1.196 0.000 1.267 47 F HN 0.900 9.087 8.300 -0.188 0.000 0.463 48 T N 7.363 121.702 114.554 -0.359 0.000 2.794 48 T HA 0.191 4.404 4.350 -0.229 0.000 0.304 48 T C -1.192 173.388 174.700 -0.200 0.000 0.973 48 T CA 0.493 62.449 62.100 -0.241 0.000 0.972 48 T CB -0.317 68.455 68.868 -0.160 0.000 0.952 48 T HN 0.276 8.300 8.240 -0.359 0.000 0.509 49 V N 7.801 127.598 119.914 -0.196 0.000 2.240 49 V HA 0.094 4.190 4.120 -0.040 0.000 0.265 49 V C -1.580 174.563 176.094 0.083 0.000 1.073 49 V CA -1.549 60.715 62.300 -0.059 0.000 0.857 49 V CB -1.148 30.619 31.823 -0.093 0.000 1.114 49 V HN 0.054 8.106 8.190 -0.231 0.000 0.469 50 K N 8.158 128.610 120.400 0.087 0.000 2.220 50 K HA 0.127 4.612 4.320 0.110 -0.100 0.283 50 K C -1.561 175.144 176.600 0.176 0.000 1.098 50 K CA -0.347 56.007 56.287 0.112 0.000 0.928 50 K CB 0.129 32.669 32.500 0.066 0.000 1.214 50 K HN 0.312 8.600 8.250 0.064 0.000 0.442 51 E N 8.357 128.699 120.200 0.237 0.000 2.179 51 E HA 0.749 5.491 4.350 0.322 -0.199 0.275 51 E C -1.781 174.983 176.600 0.273 0.000 0.945 51 E CA -1.722 54.866 56.400 0.312 0.000 0.792 51 E CB 3.493 33.445 29.700 0.420 0.000 1.125 51 E HN 0.377 8.879 8.360 0.237 0.000 0.397 52 S N 4.583 120.439 115.700 0.260 0.000 2.588 52 S HA 0.463 5.191 4.470 0.196 -0.140 0.269 52 S C -2.196 172.519 174.600 0.190 0.000 1.157 52 S CA -0.885 57.432 58.200 0.195 0.000 0.824 52 S CB 2.195 65.470 63.200 0.125 0.000 1.126 52 S HN 0.029 8.509 8.310 0.283 0.000 0.464 53 S N 0.705 116.504 115.700 0.166 0.000 2.672 53 S HA 0.172 4.697 4.470 0.092 0.000 0.271 53 S C -1.628 173.000 174.600 0.045 0.000 1.171 53 S CA -1.638 56.642 58.200 0.132 0.000 0.817 53 S CB 1.675 65.038 63.200 0.272 0.000 1.150 53 S HN -0.188 8.216 8.310 0.158 0.000 0.478 54 A N 1.216 123.988 122.820 -0.080 0.000 1.978 54 A HA -0.218 4.049 4.320 -0.088 0.000 0.220 54 A C 1.611 179.129 177.584 -0.110 0.000 1.170 54 A CA 2.366 54.315 52.037 -0.147 0.000 0.636 54 A CB -0.224 18.617 19.000 -0.265 0.000 0.810 54 A HN 0.202 8.286 8.150 -0.110 0.000 0.448 55 F N -1.253 118.731 119.950 0.056 0.000 2.011 55 F HA -0.345 4.211 4.527 0.048 0.000 0.296 55 F C 0.250 176.072 175.800 0.037 0.000 1.144 55 F CA 3.294 61.325 58.000 0.053 0.000 1.185 55 F CB 0.142 39.183 39.000 0.068 0.000 0.961 55 F HN -0.722 7.408 8.300 -0.282 0.001 0.485 56 R N -4.681 115.960 120.500 0.235 0.000 2.728 56 R HA 0.001 4.399 4.340 0.097 0.000 0.259 56 R C -1.748 174.615 176.300 0.105 0.000 1.057 56 R CA -0.872 55.304 56.100 0.127 0.000 0.908 56 R CB 1.866 32.224 30.300 0.096 0.000 1.259 56 R HN -0.460 7.979 8.270 0.282 0.000 0.472 57 N N 2.242 120.986 118.700 0.073 0.000 2.497 57 N HA -0.087 4.713 4.740 0.100 0.000 0.268 57 N C -1.445 174.101 175.510 0.060 0.000 1.171 57 N CA 0.305 53.400 53.050 0.075 0.000 0.948 57 N CB 0.365 38.886 38.487 0.057 0.000 1.069 57 N HN 0.099 8.514 8.380 0.059 0.000 0.460 58 I N 1.882 122.501 120.570 0.082 0.000 2.433 58 I HA 0.163 4.338 4.170 0.009 0.000 0.292 58 I C -1.399 174.785 176.117 0.110 0.000 1.001 58 I CA -2.214 59.118 61.300 0.053 0.000 1.119 58 I CB 1.526 39.522 38.000 -0.007 0.000 1.289 58 I HN 0.914 9.090 8.210 0.129 0.111 0.438 59 E N 6.029 126.283 120.200 0.091 0.000 2.200 59 E HA 0.064 4.471 4.350 0.094 0.000 0.283 59 E C -1.108 175.571 176.600 0.132 0.000 1.015 59 E CA -0.583 55.874 56.400 0.094 0.000 0.819 59 E CB 0.879 30.614 29.700 0.058 0.000 1.081 59 E HN 0.359 8.760 8.360 0.069 0.000 0.397 60 V N 8.864 128.867 119.914 0.148 0.000 2.266 60 V HA 0.230 4.415 4.120 0.110 0.000 0.266 60 V C -1.476 174.653 176.094 0.058 0.000 1.036 60 V CA -2.003 60.392 62.300 0.159 0.000 0.828 60 V CB -0.528 31.533 31.823 0.397 0.000 1.081 60 V HN 0.163 8.431 8.190 0.129 0.000 0.449 61 V N 8.423 128.335 119.914 -0.004 0.000 2.607 61 V HA 0.514 4.701 4.120 -0.189 -0.180 0.289 61 V C -0.674 175.479 176.094 0.099 0.000 1.053 61 V CA -1.255 61.019 62.300 -0.043 0.000 0.996 61 V CB 1.944 33.751 31.823 -0.026 0.000 0.995 61 V HN -0.051 8.146 8.190 0.013 0.000 0.476 62 F N 2.983 122.932 119.950 -0.002 0.000 2.693 62 F HA 0.441 5.012 4.527 0.073 0.000 0.309 62 F C -1.904 174.046 175.800 0.251 0.000 1.129 62 F CA -1.438 56.611 58.000 0.082 0.000 0.948 62 F CB 1.707 40.729 39.000 0.038 0.000 1.315 62 F HN 0.424 8.546 8.300 -0.297 0.000 0.447 63 E N 1.974 122.459 120.200 0.475 0.000 2.434 63 E HA 0.068 4.669 4.350 0.419 0.000 0.207 63 E C -1.678 175.232 176.600 0.517 0.000 0.929 63 E CA 0.132 56.781 56.400 0.414 0.000 1.001 63 E CB 1.939 31.758 29.700 0.199 0.000 1.016 63 E HN 0.541 9.149 8.360 0.413 0.000 0.502 64 L N -8.182 113.285 121.223 0.407 0.000 5.542 64 L HA -0.031 4.424 4.340 0.192 0.000 0.238 64 L C -0.791 176.178 176.870 0.165 0.000 1.193 64 L CA 0.301 55.301 54.840 0.267 0.000 0.868 64 L CB -0.308 41.915 42.059 0.274 0.000 1.555 64 L HN -0.729 7.731 8.230 0.384 0.000 0.335 65 G N 1.734 110.594 108.800 0.101 0.000 2.324 65 G HA2 -0.445 3.549 3.960 0.013 0.000 0.292 65 G HA3 -0.445 3.547 3.960 0.052 0.000 0.292 65 G C -1.431 173.516 174.900 0.078 0.000 1.079 65 G CA 0.807 45.941 45.100 0.057 0.000 1.026 65 G HN 0.645 8.874 8.290 0.075 0.106 0.506 66 V N -0.104 119.883 119.914 0.122 0.000 2.735 66 V HA 0.252 4.444 4.120 0.120 0.000 0.310 66 V C -1.308 174.902 176.094 0.193 0.000 1.061 66 V CA -1.645 60.760 62.300 0.174 0.000 0.913 66 V CB 3.899 35.882 31.823 0.267 0.000 1.005 66 V HN -0.693 7.573 8.190 0.126 0.000 0.428 67 T N 6.381 121.003 114.554 0.115 0.000 2.895 67 T HA 0.793 5.098 4.350 -0.371 -0.177 0.283 67 T C -0.711 174.007 174.700 0.031 0.000 1.014 67 T CA -0.780 61.256 62.100 -0.106 0.000 1.037 67 T CB 1.778 70.544 68.868 -0.170 0.000 1.006 67 T HN 0.035 8.338 8.240 0.105 0.000 0.468 68 F N 0.332 120.233 119.950 -0.082 0.000 2.858 68 F HA 0.260 4.807 4.527 0.033 0.000 0.319 68 F C -2.912 172.916 175.800 0.047 0.000 1.166 68 F CA -1.328 56.682 58.000 0.016 0.000 0.899 68 F CB 0.885 39.940 39.000 0.092 0.000 1.332 68 F HN 0.524 8.028 8.300 -1.326 0.000 0.461 69 N N -1.393 117.490 118.700 0.306 0.000 2.508 69 N HA 0.035 4.869 4.740 0.156 0.000 0.285 69 N C -2.136 173.693 175.510 0.531 0.000 1.144 69 N CA 0.239 53.457 53.050 0.280 0.000 0.978 69 N CB 1.793 40.399 38.487 0.198 0.000 1.180 69 N HN -0.060 8.541 8.380 0.369 0.000 0.484 70 Y N 1.315 121.807 120.300 0.320 0.000 2.544 70 Y HA 0.134 4.886 4.550 0.337 0.000 0.342 70 Y C -2.972 173.056 175.900 0.212 0.000 1.062 70 Y CA -0.688 57.625 58.100 0.354 0.000 1.023 70 Y CB 4.433 43.238 38.460 0.575 0.000 1.308 70 Y HN 0.644 9.180 8.280 0.426 0.000 0.457 71 N N 4.043 122.687 118.700 -0.093 0.000 2.369 71 N HA 0.240 5.179 4.740 0.137 -0.117 0.287 71 N C -1.829 173.614 175.510 -0.112 0.000 1.067 71 N CA -1.010 52.043 53.050 0.005 0.000 0.888 71 N CB 2.646 41.134 38.487 0.002 0.000 1.616 71 N HN -0.040 7.996 8.380 -0.574 0.000 0.482 72 L N 3.157 124.377 121.223 -0.005 0.000 2.466 72 L HA 0.131 4.416 4.340 -0.091 0.000 0.257 72 L C 1.321 178.142 176.870 -0.083 0.000 1.189 72 L CA -0.678 54.116 54.840 -0.075 0.000 0.813 72 L CB 1.151 43.125 42.059 -0.141 0.000 1.118 72 L HN -0.206 8.053 8.230 0.049 0.000 0.471 73 A N 0.681 123.448 122.820 -0.089 0.000 2.014 73 A HA -0.271 4.056 4.320 0.012 0.000 0.218 73 A C 0.471 178.055 177.584 -0.001 0.000 1.163 73 A CA 2.296 54.335 52.037 0.003 0.000 0.652 73 A CB -0.387 18.694 19.000 0.133 0.000 0.808 73 A HN 0.364 8.417 8.150 -0.161 0.000 0.449 74 D N -2.071 118.291 120.400 -0.063 0.000 2.097 74 D HA -0.144 4.511 4.640 0.024 0.000 0.195 74 D C 0.160 176.453 176.300 -0.012 0.000 0.989 74 D CA 1.272 55.257 54.000 -0.026 0.000 0.827 74 D CB 0.282 41.042 40.800 -0.068 0.000 0.966 74 D HN -0.261 7.984 8.370 -0.170 0.023 0.456 75 G N -2.004 106.781 108.800 -0.025 0.000 2.599 75 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.235 75 G HA3 -0.137 3.824 3.960 0.001 0.000 0.235 75 G C -1.611 173.286 174.900 -0.005 0.000 3.235 75 G CA -0.357 44.739 45.100 -0.006 0.000 0.824 75 G HN -0.281 7.980 8.290 -0.049 0.000 0.510 76 T N 1.418 115.972 114.554 0.000 0.000 2.896 76 T HA 0.290 4.649 4.350 0.016 0.000 0.297 76 T C -1.486 173.245 174.700 0.052 0.000 1.108 76 T CA -1.220 60.891 62.100 0.018 0.000 1.004 76 T CB 3.131 72.004 68.868 0.008 0.000 1.159 76 T HN -0.607 7.631 8.240 -0.004 0.000 0.499 77 E N 2.089 122.330 120.200 0.068 0.000 2.263 77 E HA 0.431 4.854 4.350 0.121 0.000 0.264 77 E C -1.708 174.972 176.600 0.132 0.000 0.923 77 E CA -1.675 54.784 56.400 0.099 0.000 0.802 77 E CB 2.770 32.512 29.700 0.070 0.000 1.228 77 E HN 0.096 8.488 8.360 0.054 0.000 0.417 78 L N 0.276 121.613 121.223 0.190 0.000 2.666 78 L HA 0.399 4.988 4.340 0.139 -0.165 0.259 78 L C -2.796 174.216 176.870 0.237 0.000 0.919 78 L CA 0.651 55.617 54.840 0.210 0.000 0.927 78 L CB 4.159 46.380 42.059 0.269 0.000 1.423 78 L HN 0.158 8.514 8.230 0.211 0.000 0.426 79 R N 2.284 122.844 120.500 0.100 0.000 2.854 79 R HA 0.959 5.364 4.340 -0.084 -0.115 0.271 79 R C -1.422 174.625 176.300 -0.422 0.000 0.994 79 R CA -2.384 53.647 56.100 -0.116 0.000 0.945 79 R CB 4.504 34.707 30.300 -0.162 0.000 1.194 79 R HN 0.424 8.731 8.270 0.062 0.000 0.476 80 G N -1.384 106.717 108.800 -1.166 0.000 2.559 80 G HA2 0.600 3.967 3.960 -0.976 0.000 0.291 80 G HA3 0.600 3.002 3.960 -2.716 -0.072 0.291 80 G C -2.867 170.956 174.900 -1.795 0.000 1.424 80 G CA 0.523 44.641 45.100 -1.637 0.000 0.786 80 G HN 0.536 7.969 8.290 -1.429 0.000 0.485 81 T N 0.362 114.192 114.554 -1.207 0.000 2.930 81 T HA 0.973 5.229 4.350 -0.495 -0.203 0.290 81 T C -1.416 172.890 174.700 -0.657 0.000 1.052 81 T CA -1.275 60.420 62.100 -0.674 0.000 1.017 81 T CB 3.232 71.850 68.868 -0.416 0.000 1.137 81 T HN 0.328 7.809 8.240 -1.103 0.097 0.511 82 W N -0.028 121.055 121.300 -0.362 0.000 3.107 82 W HA 0.309 4.857 4.660 -0.403 -0.130 0.331 82 W C -1.782 174.514 176.519 -0.373 0.000 1.204 82 W CA -0.732 56.279 57.345 -0.556 0.000 1.184 82 W CB 5.004 33.521 29.460 -1.572 0.000 1.421 82 W HN 0.067 8.214 8.180 -0.056 0.000 0.544 83 S N -1.592 114.167 115.700 0.099 0.000 2.588 83 S HA 0.352 4.777 4.470 -0.074 0.000 0.269 83 S C -2.565 172.023 174.600 -0.019 0.000 1.157 83 S CA -1.441 56.761 58.200 0.002 0.000 0.824 83 S CB 2.116 65.327 63.200 0.018 0.000 1.126 83 S HN 0.411 8.884 8.310 0.272 0.000 0.464 84 L N 2.800 123.996 121.223 -0.046 0.000 2.333 84 L HA 0.635 5.108 4.340 0.001 -0.133 0.280 84 L C -1.629 175.290 176.870 0.081 0.000 1.004 84 L CA -0.901 53.942 54.840 0.005 0.000 0.820 84 L CB 1.509 43.604 42.059 0.060 0.000 1.247 84 L HN 0.267 8.492 8.230 -0.009 0.000 0.416 85 E N 6.658 126.907 120.200 0.082 0.000 2.335 85 E HA 0.309 4.707 4.350 0.081 0.000 0.280 85 E C -0.501 176.139 176.600 0.067 0.000 0.918 85 E CA -1.138 55.305 56.400 0.072 0.000 0.765 85 E CB 2.522 32.252 29.700 0.050 0.000 1.218 85 E HN 0.696 9.103 8.360 0.079 0.000 0.425 86 G N 4.068 112.907 108.800 0.064 0.000 2.305 86 G HA2 -0.333 3.656 3.960 0.048 0.000 0.287 86 G HA3 -0.333 3.648 3.960 0.035 0.000 0.287 86 G C -0.755 174.177 174.900 0.054 0.000 1.036 86 G CA 0.763 45.893 45.100 0.050 0.000 0.887 86 G HN 0.574 8.904 8.290 0.066 0.000 0.505 87 N N -5.486 113.270 118.700 0.095 0.000 2.708 87 N HA -0.457 4.408 4.740 0.208 0.000 0.249 87 N C -1.695 173.841 175.510 0.044 0.000 1.097 87 N CA 1.128 54.244 53.050 0.109 0.000 0.710 87 N CB -1.065 37.464 38.487 0.070 0.000 1.032 87 N HN 0.405 8.855 8.380 0.118 0.000 0.551 88 K N -6.496 113.939 120.400 0.059 0.000 2.532 88 K HA 0.616 4.917 4.320 -0.032 0.000 0.265 88 K C -2.201 174.432 176.600 0.056 0.000 0.948 88 K CA -1.496 54.800 56.287 0.014 0.000 0.842 88 K CB 3.737 36.227 32.500 -0.016 0.000 1.392 88 K HN -0.590 7.586 8.250 0.081 0.123 0.436 89 L N 0.012 121.263 121.223 0.047 0.000 2.344 89 L HA 0.830 5.382 4.340 0.075 -0.167 0.272 89 L C -0.292 176.742 176.870 0.273 0.000 1.035 89 L CA -1.714 53.184 54.840 0.097 0.000 0.807 89 L CB 2.403 44.382 42.059 -0.134 0.000 1.237 89 L HN 0.270 8.399 8.230 0.008 0.106 0.442 90 I N 0.644 121.415 120.570 0.336 0.000 2.439 90 I HA 0.183 4.476 4.170 0.205 0.000 0.285 90 I C -1.753 174.420 176.117 0.094 0.000 1.021 90 I CA -0.806 60.621 61.300 0.212 0.000 1.091 90 I CB 2.013 40.054 38.000 0.068 0.000 1.242 90 I HN 0.765 9.148 8.210 0.288 0.000 0.439 91 G N 5.407 113.975 108.800 -0.386 0.000 2.658 91 G HA2 0.693 4.221 3.960 -0.868 0.000 0.292 91 G HA3 0.693 2.875 3.960 -2.963 0.000 0.292 91 G C -2.912 171.558 174.900 -0.718 0.000 1.320 91 G CA -1.113 43.252 45.100 -1.225 0.000 0.933 91 G HN 0.055 8.208 8.290 -0.228 0.000 0.476 92 K N -0.783 119.209 120.400 -0.680 0.000 2.546 92 K HA 0.456 4.773 4.320 -0.172 -0.100 0.264 92 K C -2.754 173.650 176.600 -0.327 0.000 0.937 92 K CA -1.347 54.740 56.287 -0.333 0.000 0.833 92 K CB 3.757 36.079 32.500 -0.298 0.000 1.378 92 K HN 0.048 7.693 8.250 -1.009 0.000 0.432 93 F N 0.122 119.883 119.950 -0.315 0.000 2.715 93 F HA 0.655 5.136 4.527 -0.340 -0.158 0.318 93 F C -1.559 174.133 175.800 -0.180 0.000 1.141 93 F CA -1.060 56.778 58.000 -0.271 0.000 0.950 93 F CB 5.567 44.430 39.000 -0.229 0.000 1.374 93 F HN 1.037 9.255 8.300 0.050 0.112 0.477 94 K N -0.067 120.383 120.400 0.083 0.000 2.570 94 K HA 0.435 4.889 4.320 0.013 -0.126 0.256 94 K C -1.582 175.044 176.600 0.043 0.000 0.939 94 K CA -0.330 55.966 56.287 0.016 0.000 0.833 94 K CB 3.968 36.434 32.500 -0.056 0.000 1.318 94 K HN 0.790 9.119 8.250 0.131 0.000 0.433 95 R N 4.285 124.814 120.500 0.049 0.000 2.679 95 R HA 0.128 4.513 4.340 0.075 0.000 0.269 95 R C 0.366 176.681 176.300 0.025 0.000 1.076 95 R CA 0.444 56.578 56.100 0.057 0.000 1.160 95 R CB 0.824 31.169 30.300 0.076 0.000 1.054 95 R HN 0.157 8.450 8.270 0.038 0.000 0.507 96 T N -0.245 114.326 114.554 0.027 0.000 3.533 96 T HA 0.109 4.459 4.350 0.000 0.000 0.275 96 T C -1.601 173.107 174.700 0.013 0.000 1.000 96 T CA 0.278 62.385 62.100 0.012 0.000 1.015 96 T CB -0.478 68.396 68.868 0.011 0.000 1.153 96 T HN 0.473 8.737 8.240 0.040 0.000 0.504 97 D N 1.680 122.090 120.400 0.016 0.000 2.900 97 D HA -0.094 4.552 4.640 0.010 0.000 0.175 97 D C 0.398 176.706 176.300 0.012 0.000 1.476 97 D CA 0.630 54.638 54.000 0.014 0.000 1.488 97 D CB 0.023 40.834 40.800 0.019 0.000 1.426 97 D HN -0.322 8.051 8.370 0.020 0.009 0.295 98 N N 1.184 119.898 118.700 0.023 0.000 2.018 98 N HA -0.196 4.554 4.740 0.018 0.000 0.196 98 N C 0.499 176.010 175.510 0.001 0.000 1.043 98 N CA 1.546 54.609 53.050 0.022 0.000 0.856 98 N CB 0.279 38.801 38.487 0.058 0.000 1.042 98 N HN 0.038 8.438 8.380 0.033 0.000 0.423 99 G N -1.458 107.339 108.800 -0.005 0.000 2.871 99 G HA2 -0.307 3.734 3.960 -0.027 0.000 0.262 99 G HA3 -0.307 3.637 3.960 -0.028 0.000 0.262 99 G C -1.860 173.006 174.900 -0.055 0.000 1.126 99 G CA -0.059 45.024 45.100 -0.028 0.000 1.130 99 G HN -0.029 8.265 8.290 0.007 0.000 0.549 100 N N -1.885 116.772 118.700 -0.072 0.000 2.591 100 N HA 0.203 4.855 4.740 -0.147 0.000 0.263 100 N C -1.881 173.541 175.510 -0.148 0.000 1.308 100 N CA -1.205 51.754 53.050 -0.152 0.000 0.837 100 N CB 2.834 41.146 38.487 -0.291 0.000 1.548 100 N HN -0.685 7.670 8.380 -0.042 0.000 0.493 101 E N -0.075 120.018 120.200 -0.179 0.000 2.313 101 E HA 0.120 4.534 4.350 -0.088 -0.117 0.272 101 E C -1.700 174.810 176.600 -0.150 0.000 1.038 101 E CA -0.432 55.887 56.400 -0.135 0.000 0.863 101 E CB 1.920 31.548 29.700 -0.120 0.000 1.060 101 E HN 0.197 8.438 8.360 -0.199 0.000 0.402 102 L N 1.826 123.034 121.223 -0.025 0.000 2.333 102 L HA 0.657 5.175 4.340 0.047 -0.151 0.269 102 L C -1.960 174.941 176.870 0.051 0.000 1.010 102 L CA -1.987 52.893 54.840 0.068 0.000 0.818 102 L CB 4.130 46.297 42.059 0.181 0.000 1.306 102 L HN 0.735 8.835 8.230 0.006 0.134 0.430 103 N N 4.229 122.969 118.700 0.068 0.000 2.617 103 N HA 0.380 5.079 4.740 -0.069 0.000 0.263 103 N C -1.194 174.285 175.510 -0.052 0.000 1.074 103 N CA -0.866 52.173 53.050 -0.018 0.000 0.841 103 N CB 2.728 41.199 38.487 -0.027 0.000 1.221 103 N HN 0.403 8.766 8.380 0.151 0.107 0.529 104 T N -0.001 114.457 114.554 -0.159 0.000 2.849 104 T HA 0.228 4.411 4.350 -0.489 -0.127 0.284 104 T C -1.317 173.265 174.700 -0.196 0.000 1.004 104 T CA -0.782 61.124 62.100 -0.323 0.000 1.021 104 T CB 1.418 70.071 68.868 -0.358 0.000 1.013 104 T HN 0.197 8.357 8.240 -0.134 0.000 0.527 105 V N 0.360 120.212 119.914 -0.105 0.000 2.950 105 V HA 0.196 4.575 4.120 0.432 0.000 0.295 105 V C -2.964 173.170 176.094 0.067 0.000 1.297 105 V CA -1.431 60.942 62.300 0.122 0.000 0.962 105 V CB 3.485 35.315 31.823 0.012 0.000 1.081 105 V HN 0.136 8.132 8.190 -0.323 0.000 0.432 106 R N 5.658 126.222 120.500 0.107 0.000 2.832 106 R HA 0.685 5.189 4.340 -0.155 -0.257 0.271 106 R C -1.583 174.649 176.300 -0.114 0.000 0.996 106 R CA -2.102 53.942 56.100 -0.094 0.000 0.977 106 R CB 3.411 33.579 30.300 -0.220 0.000 1.168 106 R HN 0.133 8.545 8.270 0.237 0.000 0.482 107 E N -0.213 119.865 120.200 -0.202 0.000 2.380 107 E HA 0.233 4.454 4.350 -0.214 0.000 0.281 107 E C -3.054 173.323 176.600 -0.371 0.000 0.999 107 E CA -0.645 55.614 56.400 -0.235 0.000 0.800 107 E CB 4.449 34.049 29.700 -0.167 0.000 1.228 107 E HN 0.176 8.383 8.360 -0.255 0.000 0.436 108 I N 5.918 126.189 120.570 -0.499 0.000 2.347 108 I HA 0.256 4.217 4.170 -0.551 -0.121 0.283 108 I C -1.218 174.705 176.117 -0.324 0.000 1.058 108 I CA -1.146 59.821 61.300 -0.555 0.000 1.202 108 I CB 0.441 37.858 38.000 -0.972 0.000 1.386 108 I HN 0.395 8.312 8.210 -0.489 0.000 0.475 109 I N 4.688 125.120 120.570 -0.229 0.000 2.797 109 I HA 0.510 4.615 4.170 -0.108 0.000 0.307 109 I C -0.114 175.964 176.117 -0.066 0.000 1.033 109 I CA -1.413 59.812 61.300 -0.124 0.000 1.071 109 I CB 3.337 41.280 38.000 -0.095 0.000 1.255 109 I HN 0.442 8.494 8.210 -0.263 0.000 0.445 110 G N 4.154 112.943 108.800 -0.018 0.000 2.258 110 G HA2 -0.341 3.631 3.960 0.021 0.000 0.274 110 G HA3 -0.341 3.624 3.960 0.010 0.000 0.274 110 G C -0.637 174.306 174.900 0.072 0.000 1.021 110 G CA 0.824 45.935 45.100 0.019 0.000 0.798 110 G HN 0.466 8.743 8.290 -0.022 0.000 0.507 111 D N -5.599 114.869 120.400 0.112 0.000 2.686 111 D HA -0.397 4.451 4.640 0.346 0.000 0.235 111 D C -2.251 174.283 176.300 0.389 0.000 1.160 111 D CA 0.775 54.930 54.000 0.258 0.000 0.645 111 D CB -0.905 40.002 40.800 0.179 0.000 1.039 111 D HN 0.056 8.450 8.370 0.073 0.020 0.423 112 E N -4.847 115.445 120.200 0.154 0.000 2.352 112 E HA 0.291 4.744 4.350 0.172 0.000 0.280 112 E C -3.291 172.995 176.600 -0.524 0.000 0.930 112 E CA -1.476 54.898 56.400 -0.043 0.000 0.765 112 E CB 4.235 33.965 29.700 0.051 0.000 1.219 112 E HN -0.132 8.141 8.360 0.027 0.103 0.434 113 L N 5.546 126.253 121.223 -0.859 0.000 2.313 113 L HA 0.458 4.454 4.340 -0.795 -0.133 0.273 113 L C -1.561 175.025 176.870 -0.474 0.000 1.028 113 L CA -0.945 53.355 54.840 -0.900 0.000 0.871 113 L CB 1.438 42.620 42.059 -1.461 0.000 1.242 113 L HN -0.054 7.717 8.230 -0.590 0.105 0.434 114 V N 7.244 126.948 119.914 -0.351 0.000 2.924 114 V HA -0.112 3.875 4.120 -0.222 0.000 0.305 114 V C -1.680 174.218 176.094 -0.327 0.000 1.073 114 V CA 0.168 62.311 62.300 -0.262 0.000 1.098 114 V CB 1.500 33.219 31.823 -0.173 0.000 1.000 114 V HN 0.316 8.300 8.190 -0.343 0.000 0.484 115 Q N 3.211 122.824 119.800 -0.312 0.000 2.587 115 Q HA 0.925 5.263 4.340 -0.251 -0.148 0.293 115 Q C -1.106 174.793 176.000 -0.168 0.000 1.083 115 Q CA -1.262 54.373 55.803 -0.280 0.000 0.792 115 Q CB 4.761 33.288 28.738 -0.351 0.000 1.484 115 Q HN 0.842 8.951 8.270 -0.268 0.000 0.446 116 T N -1.400 113.019 114.554 -0.225 0.000 2.889 116 T HA 0.275 4.672 4.350 0.078 0.000 0.315 116 T C -2.124 172.432 174.700 -0.241 0.000 1.291 116 T CA -1.093 60.954 62.100 -0.089 0.000 1.028 116 T CB 1.921 70.769 68.868 -0.033 0.000 1.235 116 T HN 0.410 8.439 8.240 -0.352 0.000 0.491 117 Y N 1.223 121.460 120.300 -0.106 0.000 2.545 117 Y HA 0.293 4.947 4.550 -0.046 -0.132 0.348 117 Y C -1.121 174.862 175.900 0.137 0.000 1.002 117 Y CA -1.714 56.312 58.100 -0.124 0.000 1.039 117 Y CB 4.383 42.474 38.460 -0.614 0.000 1.271 117 Y HN 0.125 8.418 8.280 0.201 0.107 0.467 118 V N 0.730 120.912 119.914 0.447 0.000 2.524 118 V HA 0.265 4.886 4.120 0.486 -0.209 0.297 118 V C -2.115 174.210 176.094 0.384 0.000 1.035 118 V CA -0.715 61.833 62.300 0.414 0.000 0.867 118 V CB 3.328 35.248 31.823 0.163 0.000 1.004 118 V HN 0.433 8.748 8.190 0.354 0.086 0.426 119 Y N 9.225 129.555 120.300 0.050 0.000 2.491 119 Y HA 0.280 4.748 4.550 -0.135 0.000 0.334 119 Y C 0.066 175.847 175.900 -0.198 0.000 0.969 119 Y CA -1.412 56.512 58.100 -0.292 0.000 1.241 119 Y CB 1.104 38.981 38.460 -0.972 0.000 1.105 119 Y HN 0.107 8.595 8.280 0.258 -0.053 0.503 120 E N 5.136 125.007 120.200 -0.548 0.000 3.208 120 E HA -0.485 3.672 4.350 -0.322 0.000 0.277 120 E C -0.708 175.794 176.600 -0.164 0.000 0.989 120 E CA 1.418 57.578 56.400 -0.400 0.000 0.850 120 E CB -1.012 28.366 29.700 -0.536 0.000 1.429 120 E HN 0.256 8.303 8.360 -0.521 0.000 0.463 121 G N -5.907 102.851 108.800 -0.069 0.000 4.203 121 G HA2 -0.146 3.805 3.960 -0.015 0.000 0.197 121 G HA3 -0.146 3.809 3.960 -0.009 0.000 0.197 121 G C -1.382 173.549 174.900 0.051 0.000 1.112 121 G CA -0.012 45.082 45.100 -0.009 0.000 0.856 121 G HN -0.410 7.785 8.290 -0.046 0.067 0.317 122 V N 4.761 124.725 119.914 0.083 0.000 2.334 122 V HA 0.005 4.189 4.120 0.106 0.000 0.267 122 V C -1.334 174.936 176.094 0.292 0.000 1.040 122 V CA -0.442 61.939 62.300 0.135 0.000 0.866 122 V CB 0.628 32.479 31.823 0.047 0.000 1.019 122 V HN -0.222 7.888 8.190 0.054 0.112 0.468 123 E N 9.420 129.756 120.200 0.226 0.000 2.217 123 E HA 0.092 4.801 4.350 0.283 -0.189 0.279 123 E C -0.971 175.783 176.600 0.256 0.000 1.068 123 E CA -0.759 55.782 56.400 0.236 0.000 0.882 123 E CB 0.848 30.628 29.700 0.134 0.000 1.039 123 E HN 0.296 8.749 8.360 0.155 0.000 0.418 124 A N 7.461 130.434 122.820 0.254 0.000 2.256 124 A HA 0.202 4.699 4.320 0.170 -0.075 0.318 124 A C -1.986 175.680 177.584 0.136 0.000 1.103 124 A CA -1.281 50.835 52.037 0.132 0.000 0.860 124 A CB 3.117 22.015 19.000 -0.170 0.000 1.182 124 A HN 0.905 9.097 8.150 0.261 0.114 0.501 125 K N -1.554 118.930 120.400 0.140 0.000 2.426 125 K HA 0.300 4.691 4.320 0.117 0.000 0.251 125 K C -1.856 174.795 176.600 0.085 0.000 0.941 125 K CA -0.831 55.519 56.287 0.105 0.000 0.808 125 K CB 4.318 36.845 32.500 0.046 0.000 1.265 125 K HN -0.042 8.302 8.250 0.155 0.000 0.432 126 R N 2.380 122.896 120.500 0.027 0.000 2.725 126 R HA 0.364 4.627 4.340 -0.128 0.000 0.277 126 R C -2.582 173.650 176.300 -0.113 0.000 0.987 126 R CA -1.477 54.556 56.100 -0.113 0.000 0.901 126 R CB 4.153 34.298 30.300 -0.258 0.000 1.207 126 R HN 0.118 8.300 8.270 0.037 0.110 0.463 127 I N 2.778 123.327 120.570 -0.036 0.000 2.569 127 I HA 0.186 4.305 4.170 -0.086 0.000 0.296 127 I C -1.907 174.361 176.117 0.250 0.000 1.028 127 I CA -0.900 60.407 61.300 0.011 0.000 1.082 127 I CB 3.135 41.143 38.000 0.014 0.000 1.264 127 I HN 0.188 8.393 8.210 -0.009 0.000 0.429 128 F N 4.091 124.003 119.950 -0.064 0.000 2.639 128 F HA 0.927 5.704 4.527 0.060 -0.215 0.339 128 F C -0.467 175.412 175.800 0.131 0.000 1.071 128 F CA -3.267 54.750 58.000 0.029 0.000 0.994 128 F CB 4.802 43.806 39.000 0.007 0.000 1.341 128 F HN -0.035 8.338 8.300 0.122 0.000 0.498 129 K N -3.104 117.568 120.400 0.454 0.000 2.555 129 K HA 0.437 5.172 4.320 0.692 0.000 0.279 129 K C -2.059 174.809 176.600 0.446 0.000 0.986 129 K CA -1.253 55.346 56.287 0.520 0.000 0.880 129 K CB 3.646 36.290 32.500 0.240 0.000 1.474 129 K HN 0.590 9.023 8.250 0.305 0.000 0.433 130 K N -0.354 120.171 120.400 0.209 0.000 2.155 130 K HA 0.273 4.406 4.320 -0.578 -0.159 0.237 130 K C -0.798 175.707 176.600 -0.158 0.000 1.040 130 K CA -0.036 56.080 56.287 -0.285 0.000 0.912 130 K CB 1.510 33.736 32.500 -0.457 0.000 1.137 130 K HN 0.322 8.775 8.250 0.338 0.000 0.498 131 D N 0.000 120.265 120.400 -0.226 0.000 6.856 131 D HA 0.000 4.576 4.640 -0.107 0.000 0.175 131 D CA 0.000 53.906 54.000 -0.157 0.000 0.868 131 D CB 0.000 40.694 40.800 -0.178 0.000 0.688 131 D HN 0.000 8.173 8.370 -0.328 0.000 0.683