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 2aya_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKALEHEKTP ELAAKLAAEA IERDPWAAQV SQLSLPKLVE QVALNAWKEE DATA SEQUENCE SDNAVCLHLR SSQRHLNNRG AQQKLAEALS MLKGSTVELT IVEDDNPAVR DATA SEQUENCE TPLEWRQAIY EEKLAQARES IIADNNIQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.482 4.480 0.004 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N 2.587 122.987 120.400 0.000 0.000 2.285 2 K HA -0.046 4.273 4.320 -0.002 0.000 0.255 2 K C -0.880 175.722 176.600 0.003 0.000 1.000 2 K CA 0.005 56.291 56.287 -0.002 0.000 0.887 2 K CB 0.535 33.030 32.500 -0.008 0.000 0.997 2 K HN 0.015 8.265 8.250 -0.001 0.000 0.510 3 A N 0.449 123.271 122.820 0.004 0.000 2.313 3 A HA 0.068 4.398 4.320 0.016 0.000 0.261 3 A C -0.731 176.864 177.584 0.018 0.000 1.090 3 A CA -0.392 51.653 52.037 0.013 0.000 0.807 3 A CB 0.433 19.441 19.000 0.013 0.000 1.055 3 A HN 0.215 8.365 8.150 -0.001 0.000 0.492 4 L N 0.035 121.284 121.223 0.044 0.000 3.534 4 L HA 0.071 4.448 4.340 0.063 0.000 0.174 4 L C 1.107 178.061 176.870 0.139 0.000 1.215 4 L CA 0.648 55.544 54.840 0.093 0.000 0.857 4 L CB -0.432 41.692 42.059 0.109 0.000 1.502 4 L HN 0.155 8.411 8.230 0.044 0.000 0.614 5 E N -2.323 117.941 120.200 0.108 0.000 3.313 5 E HA -0.361 4.017 4.350 0.047 0.000 0.283 5 E C 0.289 176.946 176.600 0.095 0.000 0.941 5 E CA 1.552 57.998 56.400 0.077 0.000 0.907 5 E CB -0.946 28.786 29.700 0.054 0.000 1.458 5 E HN 0.504 8.914 8.360 0.083 0.000 0.463 6 H N -4.751 114.318 119.070 -0.002 0.000 2.740 6 H HA 0.180 4.735 4.556 -0.003 0.000 0.265 6 H C 0.209 175.533 175.328 -0.006 0.000 0.978 6 H CA 0.493 56.539 56.048 -0.003 0.000 1.198 6 H CB 0.077 29.838 29.762 -0.001 0.000 1.467 6 H HN 0.006 8.391 8.280 0.326 0.091 0.511 7 E N 0.401 120.302 120.200 -0.498 0.000 2.046 7 E HA -0.164 3.869 4.350 -0.528 0.000 0.190 7 E C -0.601 175.879 176.600 -0.200 0.000 0.982 7 E CA 0.991 57.159 56.400 -0.386 0.000 0.800 7 E CB -0.250 29.335 29.700 -0.192 0.000 0.756 7 E HN 0.126 8.369 8.360 -0.195 0.000 0.449 8 K N -3.045 117.285 120.400 -0.116 0.000 2.554 8 K HA -0.285 4.010 4.320 -0.043 0.000 0.167 8 K C -0.894 175.667 176.600 -0.065 0.000 0.814 8 K CA 1.968 58.214 56.287 -0.068 0.000 0.416 8 K CB -1.615 30.851 32.500 -0.058 0.000 0.752 8 K HN 0.112 8.306 8.250 -0.094 0.000 0.770 9 T N -2.964 111.549 114.554 -0.069 0.000 3.336 9 T HA 0.484 4.803 4.350 -0.052 0.000 0.384 9 T C -1.124 173.528 174.700 -0.081 0.000 1.704 9 T CA -3.469 58.593 62.100 -0.063 0.000 1.334 9 T CB -0.128 68.710 68.868 -0.050 0.000 1.131 9 T HN -0.046 8.150 8.240 -0.072 0.000 0.684 10 P HA -0.130 4.232 4.420 -0.097 0.000 0.226 10 P C 1.154 178.415 177.300 -0.067 0.000 1.153 10 P CA 1.505 64.553 63.100 -0.087 0.000 0.777 10 P CB 0.530 32.175 31.700 -0.092 0.000 0.794 11 E N -1.167 119.000 120.200 -0.054 0.000 2.046 11 E HA -0.270 4.057 4.350 -0.037 0.000 0.190 11 E C 1.989 178.563 176.600 -0.044 0.000 0.982 11 E CA 3.150 59.525 56.400 -0.041 0.000 0.800 11 E CB -0.806 28.876 29.700 -0.029 0.000 0.756 11 E HN 0.185 8.447 8.360 -0.054 0.066 0.449 12 L N -0.415 120.776 121.223 -0.054 0.000 2.017 12 L HA -0.228 4.091 4.340 -0.035 0.000 0.208 12 L C 1.748 178.556 176.870 -0.103 0.000 1.073 12 L CA 2.809 57.610 54.840 -0.065 0.000 0.745 12 L CB -0.954 41.059 42.059 -0.076 0.000 0.894 12 L HN -0.772 7.424 8.230 -0.057 0.000 0.432 13 A N -1.789 120.960 122.820 -0.118 0.000 1.930 13 A HA -0.305 3.913 4.320 -0.170 0.000 0.217 13 A C 1.900 179.437 177.584 -0.077 0.000 1.175 13 A CA 3.111 55.075 52.037 -0.123 0.000 0.627 13 A CB -0.803 18.129 19.000 -0.114 0.000 0.815 13 A HN -0.239 7.847 8.150 -0.106 0.000 0.443 14 A N -2.137 120.647 122.820 -0.061 0.000 1.970 14 A HA -0.180 4.114 4.320 -0.043 0.000 0.216 14 A C 2.088 179.652 177.584 -0.035 0.000 1.170 14 A CA 2.627 54.638 52.037 -0.045 0.000 0.645 14 A CB -0.596 18.379 19.000 -0.042 0.000 0.816 14 A HN -0.038 8.074 8.150 -0.063 0.000 0.447 15 K N -0.260 120.121 120.400 -0.031 0.000 2.025 15 K HA -0.292 4.019 4.320 -0.014 0.000 0.207 15 K C 2.100 178.697 176.600 -0.004 0.000 1.049 15 K CA 3.044 59.322 56.287 -0.014 0.000 0.933 15 K CB -0.046 32.451 32.500 -0.005 0.000 0.714 15 K HN -0.111 7.931 8.250 -0.039 0.185 0.438 16 L N -1.140 120.077 121.223 -0.010 0.000 2.042 16 L HA -0.287 4.086 4.340 0.057 0.000 0.210 16 L C 1.184 178.063 176.870 0.014 0.000 1.076 16 L CA 2.970 57.818 54.840 0.013 0.000 0.749 16 L CB -0.269 41.760 42.059 -0.051 0.000 0.893 16 L HN 0.166 8.266 8.230 -0.036 0.109 0.432 17 A N -2.152 120.661 122.820 -0.010 0.000 1.972 17 A HA -0.389 3.936 4.320 0.008 0.000 0.219 17 A C 1.464 179.033 177.584 -0.025 0.000 1.169 17 A CA 2.828 54.858 52.037 -0.012 0.000 0.635 17 A CB -0.955 18.029 19.000 -0.026 0.000 0.810 17 A HN 0.102 8.059 8.150 -0.028 0.177 0.446 18 A N -1.034 121.771 122.820 -0.025 0.000 1.877 18 A HA -0.336 3.959 4.320 -0.042 0.000 0.216 18 A C 2.297 179.858 177.584 -0.039 0.000 1.186 18 A CA 3.124 55.142 52.037 -0.033 0.000 0.620 18 A CB -0.978 18.007 19.000 -0.025 0.000 0.822 18 A HN -0.174 7.822 8.150 -0.020 0.142 0.443 19 E N -1.488 118.698 120.200 -0.022 0.000 2.077 19 E HA -0.413 3.912 4.350 -0.042 0.000 0.193 19 E C 2.375 178.929 176.600 -0.076 0.000 0.989 19 E CA 2.787 59.168 56.400 -0.031 0.000 0.800 19 E CB -0.054 29.654 29.700 0.012 0.000 0.746 19 E HN -0.529 7.828 8.360 -0.005 0.000 0.452 20 A N -0.623 122.166 122.820 -0.052 0.000 1.908 20 A HA -0.273 3.937 4.320 -0.182 0.000 0.218 20 A C 1.979 179.448 177.584 -0.192 0.000 1.181 20 A CA 3.156 55.129 52.037 -0.106 0.000 0.627 20 A CB -0.523 18.492 19.000 0.025 0.000 0.818 20 A HN -0.394 7.672 8.150 -0.010 0.078 0.445 21 I N -2.526 117.971 120.570 -0.122 0.000 2.315 21 I HA -0.261 3.831 4.170 -0.131 0.000 0.248 21 I C 1.850 177.891 176.117 -0.126 0.000 1.117 21 I CA 3.066 64.294 61.300 -0.119 0.000 1.404 21 I CB 0.294 38.242 38.000 -0.087 0.000 1.071 21 I HN 0.083 8.244 8.210 -0.082 0.000 0.419 22 E N -1.989 118.141 120.200 -0.118 0.000 2.409 22 E HA -0.166 4.133 4.350 -0.085 0.000 0.198 22 E C 0.408 176.920 176.600 -0.147 0.000 1.024 22 E CA 1.759 58.096 56.400 -0.105 0.000 0.861 22 E CB -0.026 29.628 29.700 -0.077 0.000 0.788 22 E HN -0.276 7.929 8.360 -0.105 0.092 0.521 23 R N -2.306 118.050 120.500 -0.240 0.000 2.167 23 R HA 0.050 4.243 4.340 -0.244 0.000 0.195 23 R C -0.126 175.946 176.300 -0.380 0.000 1.027 23 R CA 0.397 56.288 56.100 -0.347 0.000 1.114 23 R CB 1.880 31.842 30.300 -0.563 0.000 1.075 23 R HN -0.716 7.223 8.270 -0.257 0.176 0.538 24 D N 0.169 120.315 120.400 -0.422 0.000 2.313 24 D HA 0.381 4.849 4.640 -0.287 0.000 0.239 24 D C -0.909 175.339 176.300 -0.087 0.000 1.142 24 D CA -3.077 50.743 54.000 -0.300 0.000 0.847 24 D CB 1.195 41.789 40.800 -0.343 0.000 1.082 24 D HN -0.012 7.991 8.370 -0.425 0.112 0.480 25 P HA -0.128 4.304 4.420 0.020 0.000 0.218 25 P C 0.716 178.117 177.300 0.168 0.000 1.149 25 P CA 1.793 64.934 63.100 0.067 0.000 0.817 25 P CB 0.336 32.087 31.700 0.085 0.000 0.785 26 W N -1.599 119.711 121.300 0.016 0.000 2.407 26 W HA -0.222 4.463 4.660 0.042 0.000 0.305 26 W C 0.551 177.090 176.519 0.033 0.000 1.196 26 W CA 1.783 59.156 57.345 0.047 0.000 1.311 26 W CB 0.571 30.093 29.460 0.102 0.000 1.135 26 W HN 0.117 8.800 8.180 0.325 -0.307 0.514 27 A N -0.939 121.830 122.820 -0.085 0.000 1.917 27 A HA -0.473 3.632 4.320 -0.359 0.000 0.219 27 A C 1.401 178.853 177.584 -0.221 0.000 1.182 27 A CA 3.122 55.031 52.037 -0.215 0.000 0.633 27 A CB -0.949 17.997 19.000 -0.090 0.000 0.819 27 A HN -0.232 8.423 8.150 0.103 -0.443 0.448 28 A N -2.355 120.385 122.820 -0.133 0.000 1.877 28 A HA -0.386 3.870 4.320 -0.108 0.000 0.216 28 A C 2.367 179.875 177.584 -0.126 0.000 1.186 28 A CA 2.969 54.941 52.037 -0.107 0.000 0.620 28 A CB -0.934 18.029 19.000 -0.062 0.000 0.822 28 A HN -0.357 7.736 8.150 -0.085 0.005 0.443 29 Q N -0.966 118.764 119.800 -0.117 0.000 2.061 29 Q HA -0.418 3.889 4.340 -0.055 0.000 0.204 29 Q C 2.775 178.608 176.000 -0.279 0.000 0.984 29 Q CA 3.243 58.978 55.803 -0.114 0.000 0.846 29 Q CB 0.068 28.845 28.738 0.065 0.000 0.902 29 Q HN -0.212 7.841 8.270 -0.065 0.178 0.421 30 V N 0.365 119.945 119.914 -0.557 0.000 2.343 30 V HA -0.537 3.272 4.120 -0.518 0.000 0.247 30 V C 2.169 178.091 176.094 -0.286 0.000 1.051 30 V CA 4.301 66.266 62.300 -0.558 0.000 1.036 30 V CB -0.286 31.074 31.823 -0.771 0.000 0.654 30 V HN 0.526 8.294 8.190 -0.704 0.000 0.451 31 S N -0.764 114.799 115.700 -0.228 0.000 2.423 31 S HA -0.335 4.058 4.470 -0.129 0.000 0.231 31 S C 1.784 176.321 174.600 -0.105 0.000 1.014 31 S CA 4.151 62.266 58.200 -0.141 0.000 0.965 31 S CB -0.421 62.708 63.200 -0.119 0.000 0.785 31 S HN -0.254 7.903 8.310 -0.256 0.000 0.495 32 Q N 2.016 121.754 119.800 -0.104 0.000 2.137 32 Q HA -0.161 4.146 4.340 -0.055 0.000 0.198 32 Q C 2.073 178.037 176.000 -0.061 0.000 0.960 32 Q CA 2.680 58.443 55.803 -0.068 0.000 0.847 32 Q CB -0.099 28.607 28.738 -0.053 0.000 0.915 32 Q HN -0.378 7.678 8.270 -0.132 0.135 0.448 33 L N -3.166 118.008 121.223 -0.081 0.000 2.201 33 L HA -0.183 4.136 4.340 -0.035 0.000 0.212 33 L C -0.101 176.736 176.870 -0.056 0.000 1.105 33 L CA 1.426 56.230 54.840 -0.061 0.000 0.775 33 L CB 0.416 42.429 42.059 -0.077 0.000 0.913 33 L HN -0.118 7.961 8.230 -0.119 0.079 0.440 34 S N -3.773 111.884 115.700 -0.073 0.000 3.527 34 S HA -0.365 4.062 4.470 -0.073 0.000 0.409 34 S C -0.276 174.295 174.600 -0.049 0.000 0.900 34 S CA 0.686 58.850 58.200 -0.060 0.000 1.320 34 S CB -1.845 61.329 63.200 -0.043 0.000 0.915 34 S HN -0.248 7.893 8.310 -0.100 0.109 0.575 35 L N 2.600 123.786 121.223 -0.061 0.000 2.473 35 L HA -0.039 4.285 4.340 -0.027 0.000 0.268 35 L C -0.555 176.299 176.870 -0.026 0.000 1.215 35 L CA -0.496 54.321 54.840 -0.040 0.000 0.823 35 L CB -0.410 41.621 42.059 -0.046 0.000 1.099 35 L HN -0.455 7.722 8.230 -0.090 0.000 0.483 36 P HA 0.047 4.463 4.420 -0.007 0.000 0.200 36 P C -1.021 176.279 177.300 -0.001 0.000 1.072 36 P CA 0.615 63.712 63.100 -0.005 0.000 0.721 36 P CB 0.850 32.550 31.700 0.001 0.000 0.730 37 K N -3.803 116.601 120.400 0.006 0.000 2.642 37 K HA 0.099 4.425 4.320 0.010 0.000 0.214 37 K C 1.761 178.371 176.600 0.016 0.000 1.451 37 K CA 1.172 57.466 56.287 0.012 0.000 0.917 37 K CB -0.171 32.338 32.500 0.015 0.000 1.779 37 K HN -0.295 7.960 8.250 0.008 0.000 0.447 38 L N 0.705 121.939 121.223 0.018 0.000 1.994 38 L HA -0.126 4.228 4.340 0.023 0.000 0.208 38 L C 1.133 178.016 176.870 0.023 0.000 1.071 38 L CA 3.357 58.209 54.840 0.021 0.000 0.745 38 L CB -0.697 41.375 42.059 0.022 0.000 0.892 38 L HN -0.253 7.987 8.230 0.016 0.000 0.431 39 V N -1.366 118.562 119.914 0.023 0.000 2.427 39 V HA -0.430 3.712 4.120 0.037 0.000 0.248 39 V C 1.813 177.929 176.094 0.037 0.000 1.051 39 V CA 4.370 66.690 62.300 0.032 0.000 1.048 39 V CB -0.610 31.230 31.823 0.029 0.000 0.666 39 V HN -0.168 8.034 8.190 0.019 0.000 0.456 40 E N -0.266 119.945 120.200 0.019 0.000 2.058 40 E HA -0.406 3.941 4.350 -0.004 0.000 0.194 40 E C 2.201 178.819 176.600 0.030 0.000 0.997 40 E CA 3.627 60.032 56.400 0.008 0.000 0.801 40 E CB -0.541 29.153 29.700 -0.009 0.000 0.746 40 E HN 0.114 8.384 8.360 0.014 0.098 0.450 41 Q N -0.835 118.983 119.800 0.029 0.000 2.170 41 Q HA -0.283 4.078 4.340 0.035 0.000 0.203 41 Q C 2.740 178.765 176.000 0.043 0.000 0.976 41 Q CA 3.044 58.867 55.803 0.032 0.000 0.858 41 Q CB -0.067 28.683 28.738 0.020 0.000 0.907 41 Q HN 0.102 8.211 8.270 0.023 0.174 0.433 42 V N -0.155 119.788 119.914 0.048 0.000 2.270 42 V HA -0.463 3.676 4.120 0.032 0.000 0.245 42 V C 1.436 177.608 176.094 0.130 0.000 1.043 42 V CA 3.644 65.980 62.300 0.060 0.000 1.014 42 V CB -0.364 31.488 31.823 0.047 0.000 0.645 42 V HN -0.439 7.663 8.190 0.043 0.114 0.447 43 A N -2.169 120.764 122.820 0.187 0.000 1.978 43 A HA -0.246 4.392 4.320 0.529 0.000 0.220 43 A C 2.662 180.468 177.584 0.370 0.000 1.170 43 A CA 2.739 54.999 52.037 0.372 0.000 0.636 43 A CB -0.157 18.998 19.000 0.257 0.000 0.810 43 A HN -0.334 7.897 8.150 0.135 0.000 0.448 44 L N -3.140 118.196 121.223 0.189 0.000 2.072 44 L HA -0.337 4.108 4.340 0.175 0.000 0.205 44 L C 1.498 178.473 176.870 0.176 0.000 1.079 44 L CA 2.755 57.690 54.840 0.158 0.000 0.752 44 L CB -0.066 42.042 42.059 0.081 0.000 0.906 44 L HN 0.506 8.616 8.230 0.127 0.197 0.436 45 N N -3.701 115.079 118.700 0.134 0.000 2.434 45 N HA -0.091 4.716 4.740 0.112 0.000 0.196 45 N C -1.956 173.633 175.510 0.132 0.000 1.183 45 N CA 0.670 53.784 53.050 0.106 0.000 0.849 45 N CB 0.220 38.729 38.487 0.038 0.000 0.992 45 N HN -0.345 8.014 8.380 0.113 0.089 0.460 46 A N -2.563 120.372 122.820 0.192 0.000 2.498 46 A HA 0.621 5.160 4.320 0.110 -0.153 0.298 46 A C -1.901 175.841 177.584 0.264 0.000 1.075 46 A CA -1.389 50.733 52.037 0.142 0.000 0.714 46 A CB 3.366 22.379 19.000 0.020 0.000 1.299 46 A HN -0.792 7.427 8.150 0.262 0.088 0.407 47 W N -0.710 120.623 121.300 0.056 0.000 2.520 47 W HA 0.350 5.072 4.660 0.103 0.000 0.323 47 W C -1.955 174.447 176.519 -0.194 0.000 1.062 47 W CA -2.517 54.828 57.345 0.001 0.000 1.215 47 W CB 2.042 31.507 29.460 0.009 0.000 1.340 47 W HN 0.648 8.641 8.180 -0.141 0.102 0.516 48 K N 5.522 125.787 120.400 -0.225 0.000 2.250 48 K HA -0.021 3.912 4.320 -0.644 0.000 0.285 48 K C -1.088 175.428 176.600 -0.139 0.000 1.097 48 K CA -0.832 55.115 56.287 -0.567 0.000 0.913 48 K CB -0.116 31.584 32.500 -1.334 0.000 1.179 48 K HN 0.260 8.465 8.250 -0.075 0.000 0.462 49 E N 7.936 128.061 120.200 -0.125 0.000 2.349 49 E HA -0.021 4.426 4.350 0.161 0.000 0.265 49 E C -2.267 174.307 176.600 -0.043 0.000 1.064 49 E CA -0.059 56.354 56.400 0.022 0.000 0.886 49 E CB 2.010 31.724 29.700 0.024 0.000 1.036 49 E HN 0.253 8.465 8.360 -0.246 0.000 0.413 50 E N 5.177 125.382 120.200 0.008 0.000 2.275 50 E HA 0.374 4.848 4.350 -0.036 -0.145 0.270 50 E C -1.288 175.321 176.600 0.016 0.000 0.882 50 E CA -1.361 55.035 56.400 -0.007 0.000 0.758 50 E CB 2.822 32.522 29.700 0.001 0.000 1.195 50 E HN 0.285 8.678 8.360 0.054 0.000 0.419 51 S N 5.145 120.848 115.700 0.005 0.000 2.751 51 S HA 0.341 4.823 4.470 0.020 0.000 0.310 51 S C 0.985 175.590 174.600 0.008 0.000 1.128 51 S CA -1.048 57.158 58.200 0.010 0.000 0.931 51 S CB 1.442 64.644 63.200 0.003 0.000 1.177 51 S HN 0.570 8.768 8.310 -0.008 0.108 0.530 52 D N 1.662 122.067 120.400 0.009 0.000 2.191 52 D HA -0.263 4.383 4.640 0.011 0.000 0.195 52 D C 0.711 177.014 176.300 0.006 0.000 1.003 52 D CA 3.240 57.245 54.000 0.008 0.000 0.867 52 D CB 0.146 40.950 40.800 0.007 0.000 0.926 52 D HN 0.415 8.791 8.370 0.010 0.000 0.450 53 N N -6.034 112.668 118.700 0.002 0.000 2.142 53 N HA 0.001 4.744 4.740 0.005 0.000 0.233 53 N C -2.219 173.288 175.510 -0.005 0.000 1.335 53 N CA -0.546 52.505 53.050 0.001 0.000 0.837 53 N CB 0.643 39.130 38.487 0.000 0.000 1.238 53 N HN -0.144 8.218 8.380 -0.000 0.018 0.501 54 A N -1.759 121.055 122.820 -0.010 0.000 2.527 54 A HA 0.743 5.207 4.320 -0.022 -0.157 0.293 54 A C -2.378 175.185 177.584 -0.036 0.000 1.117 54 A CA -1.146 50.877 52.037 -0.024 0.000 0.723 54 A CB 3.182 22.163 19.000 -0.031 0.000 1.313 54 A HN -0.644 7.387 8.150 -0.007 0.115 0.411 55 V N -0.989 118.889 119.914 -0.061 0.000 2.524 55 V HA 0.494 4.700 4.120 -0.101 -0.147 0.297 55 V C -1.649 174.356 176.094 -0.149 0.000 1.035 55 V CA -1.461 60.774 62.300 -0.107 0.000 0.867 55 V CB 2.601 34.358 31.823 -0.109 0.000 1.004 55 V HN 0.489 8.535 8.190 -0.058 0.109 0.426 56 C N 7.421 126.619 119.300 -0.170 0.000 2.264 56 C HA 0.323 4.851 4.460 -0.207 -0.193 0.322 56 C C -0.453 174.366 174.990 -0.286 0.000 1.210 56 C CA -1.496 57.394 59.018 -0.215 0.000 1.539 56 C CB 1.235 28.853 27.740 -0.202 0.000 2.167 56 C HN 0.891 8.920 8.230 -0.147 0.112 0.463 57 L N 6.585 127.614 121.223 -0.323 0.000 2.433 57 L HA 0.046 4.267 4.340 -0.450 -0.152 0.284 57 L C -0.587 176.047 176.870 -0.394 0.000 1.120 57 L CA -0.390 54.230 54.840 -0.367 0.000 0.879 57 L CB -0.244 41.655 42.059 -0.268 0.000 1.232 57 L HN 0.942 9.013 8.230 -0.266 0.000 0.454 58 H N 5.306 123.898 119.070 -0.797 0.000 3.232 58 H HA -0.026 4.322 4.556 -0.583 -0.142 0.254 58 H C -0.825 174.173 175.328 -0.549 0.000 1.213 58 H CA 0.005 55.518 56.048 -0.891 0.000 1.503 58 H CB -0.829 27.795 29.762 -1.897 0.000 1.563 58 H HN 0.837 8.733 8.280 -0.640 0.000 0.490 59 L N 6.234 127.342 121.223 -0.192 0.000 2.305 59 L HA 0.232 4.734 4.340 -0.019 -0.172 0.281 59 L C -0.874 175.991 176.870 -0.007 0.000 1.085 59 L CA -0.867 53.934 54.840 -0.066 0.000 0.813 59 L CB 2.070 44.087 42.059 -0.070 0.000 1.157 59 L HN 1.168 9.157 8.230 -0.228 0.104 0.436 60 R N 5.678 126.211 120.500 0.055 0.000 2.473 60 R HA -0.101 4.468 4.340 0.103 -0.167 0.315 60 R C 1.569 177.884 176.300 0.024 0.000 0.972 60 R CA -0.168 55.974 56.100 0.070 0.000 1.047 60 R CB -1.066 29.281 30.300 0.078 0.000 0.932 60 R HN 0.777 9.089 8.270 0.070 0.000 0.411 61 S N 6.293 122.010 115.700 0.028 0.000 2.465 61 S HA -0.246 4.222 4.470 -0.002 0.000 0.241 61 S C 1.650 176.267 174.600 0.027 0.000 1.000 61 S CA 2.658 60.868 58.200 0.016 0.000 0.964 61 S CB -0.310 62.903 63.200 0.021 0.000 0.763 61 S HN 0.669 9.099 8.310 0.046 -0.092 0.512 62 S N 0.652 116.373 115.700 0.034 0.000 2.442 62 S HA -0.253 4.254 4.470 0.061 0.000 0.236 62 S C 0.853 175.470 174.600 0.029 0.000 1.007 62 S CA 2.325 60.553 58.200 0.046 0.000 0.965 62 S CB -0.128 63.099 63.200 0.045 0.000 0.773 62 S HN -0.078 8.208 8.310 0.038 0.047 0.504 63 Q N -3.198 116.569 119.800 -0.054 0.000 2.155 63 Q HA 0.386 4.455 4.340 -0.452 0.000 0.273 63 Q C -0.058 175.782 176.000 -0.267 0.000 0.857 63 Q CA -1.482 54.165 55.803 -0.260 0.000 1.116 63 Q CB -0.303 28.311 28.738 -0.205 0.000 1.209 63 Q HN -0.148 7.943 8.270 -0.030 0.160 0.460 64 R N 1.024 121.469 120.500 -0.091 0.000 2.159 64 R HA -0.371 3.938 4.340 -0.051 0.000 0.237 64 R C 1.275 177.570 176.300 -0.008 0.000 1.131 64 R CA 3.434 59.513 56.100 -0.035 0.000 0.982 64 R CB -0.038 30.273 30.300 0.018 0.000 0.868 64 R HN -0.505 7.594 8.270 -0.018 0.160 0.453 65 H N -4.219 114.856 119.070 0.008 0.000 2.489 65 H HA -0.147 4.412 4.556 0.004 0.000 0.293 65 H C 1.002 176.336 175.328 0.011 0.000 1.066 65 H CA 1.984 58.036 56.048 0.008 0.000 1.305 65 H CB -0.875 28.893 29.762 0.009 0.000 1.386 65 H HN -0.049 8.272 8.280 0.098 0.018 0.551 66 L N -1.524 119.574 121.223 -0.207 0.000 2.109 66 L HA -0.119 4.214 4.340 -0.011 0.000 0.207 66 L C 0.246 177.099 176.870 -0.029 0.000 1.086 66 L CA 1.050 55.833 54.840 -0.094 0.000 0.760 66 L CB -0.606 41.374 42.059 -0.133 0.000 0.910 66 L HN 0.225 8.055 8.230 -0.407 0.157 0.437 67 N N -0.487 118.190 118.700 -0.038 0.000 2.427 67 N HA -0.181 4.550 4.740 -0.015 0.000 0.269 67 N C -1.499 174.010 175.510 -0.003 0.000 1.235 67 N CA 0.810 53.848 53.050 -0.020 0.000 0.934 67 N CB 0.185 38.651 38.487 -0.033 0.000 1.121 67 N HN -0.631 7.612 8.380 -0.065 0.099 0.480 68 N N 3.431 122.133 118.700 0.002 0.000 2.229 68 N HA 0.145 4.888 4.740 0.005 0.000 0.298 68 N C -0.034 175.477 175.510 0.002 0.000 1.114 68 N CA -0.923 52.131 53.050 0.006 0.000 0.776 68 N CB 2.558 41.053 38.487 0.015 0.000 1.501 68 N HN -0.359 8.022 8.380 0.002 0.000 0.474 69 R N 1.206 121.706 120.500 -0.000 0.000 2.120 69 R HA -0.294 4.043 4.340 -0.005 0.000 0.234 69 R C 1.808 178.110 176.300 0.004 0.000 1.123 69 R CA 3.616 59.715 56.100 -0.002 0.000 0.975 69 R CB -0.166 30.131 30.300 -0.004 0.000 0.866 69 R HN 0.610 8.880 8.270 -0.000 0.000 0.446 70 G N -3.756 105.048 108.800 0.007 0.000 2.469 70 G HA2 -0.241 3.724 3.960 0.008 0.000 0.220 70 G HA3 -0.241 3.725 3.960 0.010 0.000 0.220 70 G C 0.676 175.583 174.900 0.013 0.000 1.136 70 G CA 1.624 46.730 45.100 0.009 0.000 0.759 70 G HN 0.335 8.625 8.290 0.006 0.004 0.562 71 A N 1.220 124.048 122.820 0.015 0.000 1.874 71 A HA -0.139 4.194 4.320 0.022 0.000 0.214 71 A C 1.626 179.225 177.584 0.024 0.000 1.189 71 A CA 2.390 54.440 52.037 0.021 0.000 0.615 71 A CB -0.649 18.365 19.000 0.023 0.000 0.830 71 A HN -0.367 7.739 8.150 0.012 0.052 0.443 72 Q N -0.340 119.470 119.800 0.016 0.000 2.112 72 Q HA -0.449 3.904 4.340 0.022 0.000 0.206 72 Q C 2.286 178.296 176.000 0.017 0.000 0.987 72 Q CA 3.540 59.351 55.803 0.013 0.000 0.858 72 Q CB -0.041 28.694 28.738 -0.005 0.000 0.905 72 Q HN -0.089 8.126 8.270 0.010 0.061 0.420 73 Q N -2.423 117.384 119.800 0.012 0.000 2.079 73 Q HA -0.386 3.960 4.340 0.010 0.000 0.200 73 Q C 2.066 178.077 176.000 0.019 0.000 0.974 73 Q CA 3.540 59.350 55.803 0.012 0.000 0.840 73 Q CB -0.548 28.194 28.738 0.008 0.000 0.898 73 Q HN 0.445 8.721 8.270 0.009 0.000 0.430 74 K N 1.084 121.496 120.400 0.021 0.000 2.057 74 K HA -0.201 4.131 4.320 0.020 0.000 0.206 74 K C 2.322 178.944 176.600 0.036 0.000 1.050 74 K CA 2.077 58.378 56.287 0.024 0.000 0.935 74 K CB -0.835 31.677 32.500 0.021 0.000 0.715 74 K HN -0.739 7.523 8.250 0.020 0.000 0.439 75 L N -1.264 119.988 121.223 0.048 0.000 2.079 75 L HA -0.359 4.031 4.340 0.083 0.000 0.210 75 L C 1.496 178.413 176.870 0.078 0.000 1.081 75 L CA 2.886 57.774 54.840 0.079 0.000 0.752 75 L CB -0.320 41.800 42.059 0.102 0.000 0.896 75 L HN 0.305 8.560 8.230 0.042 0.000 0.433 76 A N -1.292 121.558 122.820 0.051 0.000 1.873 76 A HA -0.372 3.976 4.320 0.047 0.000 0.215 76 A C 1.690 179.297 177.584 0.038 0.000 1.186 76 A CA 3.414 55.475 52.037 0.040 0.000 0.616 76 A CB -0.959 18.053 19.000 0.020 0.000 0.823 76 A HN 0.484 8.472 8.150 0.040 0.186 0.442 77 E N -0.695 119.524 120.200 0.031 0.000 2.085 77 E HA -0.386 3.977 4.350 0.023 0.000 0.194 77 E C 2.091 178.710 176.600 0.032 0.000 0.994 77 E CA 2.980 59.396 56.400 0.026 0.000 0.801 77 E CB -0.078 29.633 29.700 0.020 0.000 0.743 77 E HN -0.181 8.196 8.360 0.028 0.000 0.453 78 A N -0.190 122.654 122.820 0.039 0.000 1.855 78 A HA -0.224 4.113 4.320 0.028 0.000 0.215 78 A C 2.154 179.773 177.584 0.059 0.000 1.191 78 A CA 3.044 55.106 52.037 0.041 0.000 0.613 78 A CB -0.721 18.302 19.000 0.038 0.000 0.829 78 A HN -0.397 7.778 8.150 0.042 0.000 0.442 79 L N -2.277 119.000 121.223 0.089 0.000 2.079 79 L HA -0.489 3.933 4.340 0.138 0.000 0.210 79 L C 2.131 179.045 176.870 0.074 0.000 1.081 79 L CA 3.285 58.194 54.840 0.114 0.000 0.752 79 L CB -0.048 42.095 42.059 0.141 0.000 0.896 79 L HN 0.548 8.724 8.230 0.095 0.111 0.433 80 S N -0.553 115.178 115.700 0.052 0.000 2.383 80 S HA -0.182 4.462 4.470 0.035 -0.153 0.227 80 S C 2.004 176.623 174.600 0.032 0.000 1.026 80 S CA 3.558 61.780 58.200 0.036 0.000 0.981 80 S CB -0.032 63.184 63.200 0.027 0.000 0.818 80 S HN 0.269 8.493 8.310 0.051 0.116 0.472 81 M N 2.051 121.670 119.600 0.031 0.000 2.175 81 M HA -0.255 4.236 4.480 0.019 0.000 0.264 81 M C 1.652 177.968 176.300 0.026 0.000 1.063 81 M CA 2.186 57.500 55.300 0.024 0.000 1.119 81 M CB -0.184 32.428 32.600 0.019 0.000 1.377 81 M HN -0.423 7.788 8.290 0.034 0.100 0.415 82 L N 0.189 121.434 121.223 0.036 0.000 1.961 82 L HA -0.255 4.103 4.340 0.029 0.000 0.210 82 L C 1.880 178.775 176.870 0.041 0.000 1.072 82 L CA 2.856 57.721 54.840 0.041 0.000 0.749 82 L CB -0.289 41.806 42.059 0.060 0.000 0.889 82 L HN -0.090 8.089 8.230 0.044 0.077 0.432 83 K N -3.006 117.422 120.400 0.048 0.000 2.281 83 K HA -0.231 4.115 4.320 0.043 0.000 0.203 83 K C 1.120 177.738 176.600 0.028 0.000 1.046 83 K CA 1.130 57.441 56.287 0.040 0.000 0.938 83 K CB 0.137 32.662 32.500 0.042 0.000 0.737 83 K HN 0.220 8.397 8.250 0.056 0.107 0.458 84 G N -2.933 105.882 108.800 0.025 0.000 2.189 84 G HA2 -0.313 3.657 3.960 0.017 0.000 0.267 84 G HA3 -0.313 3.657 3.960 0.017 0.000 0.267 84 G C -0.498 174.412 174.900 0.016 0.000 0.975 84 G CA 0.708 45.820 45.100 0.019 0.000 0.644 84 G HN -0.272 7.906 8.290 0.028 0.129 0.537 85 S N -2.076 113.635 115.700 0.018 0.000 2.685 85 S HA 0.342 4.820 4.470 0.013 0.000 0.282 85 S C -1.692 172.917 174.600 0.016 0.000 1.159 85 S CA -2.092 56.117 58.200 0.015 0.000 0.833 85 S CB 1.968 65.176 63.200 0.013 0.000 1.151 85 S HN -0.626 7.629 8.310 0.022 0.068 0.485 86 T N 3.286 117.847 114.554 0.012 0.000 2.793 86 T HA -0.210 4.147 4.350 0.013 0.000 0.289 86 T C -0.102 174.604 174.700 0.010 0.000 0.956 86 T CA 1.588 63.694 62.100 0.011 0.000 1.177 86 T CB -0.315 68.557 68.868 0.006 0.000 0.897 86 T HN 0.108 8.354 8.240 0.010 0.000 0.533 87 V N 7.571 127.493 119.914 0.013 0.000 2.439 87 V HA -0.115 4.009 4.120 0.007 0.000 0.282 87 V C -0.152 175.942 176.094 -0.000 0.000 1.039 87 V CA -0.603 61.703 62.300 0.010 0.000 0.913 87 V CB 1.391 33.227 31.823 0.022 0.000 0.983 87 V HN -0.051 8.149 8.190 0.017 0.000 0.460 88 E N 8.593 128.787 120.200 -0.010 0.000 1.814 88 E HA 0.041 4.381 4.350 -0.016 0.000 0.264 88 E C -1.612 174.969 176.600 -0.033 0.000 1.179 88 E CA -1.465 54.923 56.400 -0.019 0.000 0.972 88 E CB -1.127 28.560 29.700 -0.021 0.000 1.077 88 E HN -0.065 8.289 8.360 -0.011 0.000 0.417 89 L N 6.888 128.094 121.223 -0.028 0.000 2.281 89 L HA 0.687 5.245 4.340 -0.061 -0.254 0.285 89 L C -0.458 176.379 176.870 -0.054 0.000 1.074 89 L CA -0.490 54.326 54.840 -0.041 0.000 0.817 89 L CB 1.146 43.198 42.059 -0.011 0.000 1.168 89 L HN -0.296 7.909 8.230 -0.016 0.016 0.434 90 T N 7.822 122.324 114.554 -0.088 0.000 2.906 90 T HA 0.393 4.868 4.350 -0.077 -0.171 0.295 90 T C -1.585 173.033 174.700 -0.137 0.000 1.075 90 T CA -1.661 60.378 62.100 -0.101 0.000 1.005 90 T CB 3.454 72.254 68.868 -0.113 0.000 1.136 90 T HN 0.362 8.536 8.240 -0.110 0.000 0.498 91 I N 3.782 124.274 120.570 -0.130 0.000 2.362 91 I HA 0.453 4.674 4.170 -0.188 -0.163 0.289 91 I C -0.555 175.450 176.117 -0.187 0.000 0.994 91 I CA -3.227 57.982 61.300 -0.152 0.000 1.158 91 I CB -0.053 37.890 38.000 -0.094 0.000 1.315 91 I HN 0.015 8.306 8.210 -0.108 -0.146 0.451 92 V N 5.034 124.780 119.914 -0.281 0.000 2.769 92 V HA 0.663 4.650 4.120 -0.221 0.000 0.312 92 V C -1.640 174.299 176.094 -0.259 0.000 1.058 92 V CA -3.431 58.683 62.300 -0.310 0.000 0.952 92 V CB 3.356 34.883 31.823 -0.493 0.000 1.019 92 V HN 0.827 8.714 8.190 -0.324 0.109 0.445 93 E N 3.527 123.622 120.200 -0.175 0.000 2.149 93 E HA 0.543 5.041 4.350 -0.099 -0.208 0.255 93 E C -1.444 175.118 176.600 -0.064 0.000 0.888 93 E CA -0.874 55.466 56.400 -0.100 0.000 0.742 93 E CB 0.842 30.506 29.700 -0.061 0.000 1.164 93 E HN 0.294 8.557 8.360 -0.162 0.000 0.422 94 D N 4.509 124.893 120.400 -0.028 0.000 2.421 94 D HA 0.238 4.916 4.640 0.062 0.000 0.254 94 D C -0.176 176.209 176.300 0.141 0.000 1.238 94 D CA -1.182 52.862 54.000 0.074 0.000 0.919 94 D CB 2.200 43.092 40.800 0.152 0.000 1.152 94 D HN 0.283 8.628 8.370 -0.041 0.000 0.552 95 D N 4.298 124.765 120.400 0.111 0.000 2.355 95 D HA -0.151 4.561 4.640 0.120 0.000 0.218 95 D C -0.089 176.284 176.300 0.123 0.000 1.004 95 D CA 0.102 54.167 54.000 0.109 0.000 0.880 95 D CB -0.194 40.646 40.800 0.068 0.000 0.911 95 D HN 0.233 8.654 8.370 0.084 0.000 0.528 96 N N 0.983 119.771 118.700 0.146 0.000 2.412 96 N HA -0.092 4.689 4.740 0.070 0.000 0.258 96 N C -0.377 175.188 175.510 0.092 0.000 1.236 96 N CA -0.841 52.276 53.050 0.112 0.000 0.882 96 N CB 1.500 40.062 38.487 0.126 0.000 1.066 96 N HN -0.780 7.835 8.380 0.165 -0.136 0.465 97 P HA 0.138 4.533 4.420 -0.042 0.000 0.253 97 P C -0.636 176.565 177.300 -0.165 0.000 1.260 97 P CA 0.313 63.377 63.100 -0.060 0.000 0.800 97 P CB 0.011 31.676 31.700 -0.058 0.000 1.162 98 A N 0.806 123.518 122.820 -0.180 0.000 2.125 98 A HA -0.157 4.041 4.320 -0.203 0.000 0.219 98 A C -0.828 176.481 177.584 -0.459 0.000 1.156 98 A CA 1.891 53.773 52.037 -0.259 0.000 0.671 98 A CB 0.162 19.043 19.000 -0.198 0.000 0.794 98 A HN 0.114 8.479 8.150 -0.098 -0.273 0.459 99 V N -4.384 115.108 119.914 -0.705 0.000 2.962 99 V HA 0.183 3.923 4.120 -0.632 0.000 0.313 99 V C -1.824 173.873 176.094 -0.661 0.000 1.099 99 V CA -1.435 60.310 62.300 -0.924 0.000 0.971 99 V CB 4.001 34.690 31.823 -1.889 0.000 1.028 99 V HN -0.530 7.234 8.190 -0.577 0.080 0.430 100 R N 2.435 122.645 120.500 -0.482 0.000 2.346 100 R HA 0.291 4.453 4.340 -0.297 0.000 0.311 100 R C -0.603 175.692 176.300 -0.009 0.000 0.983 100 R CA -0.924 54.943 56.100 -0.388 0.000 0.880 100 R CB 0.542 30.248 30.300 -0.990 0.000 1.100 100 R HN 0.332 8.344 8.270 -0.429 0.000 0.453 101 T N -0.467 114.179 114.554 0.153 0.000 2.754 101 T HA 0.229 4.950 4.350 0.487 -0.079 0.286 101 T C -0.026 174.918 174.700 0.407 0.000 0.997 101 T CA -3.210 59.102 62.100 0.354 0.000 0.982 101 T CB 0.741 69.785 68.868 0.294 0.000 1.027 101 T HN 0.086 8.366 8.240 0.068 0.000 0.529 102 P HA 0.016 4.717 4.420 0.469 0.000 0.225 102 P C 1.033 178.484 177.300 0.251 0.000 1.156 102 P CA 2.081 65.395 63.100 0.358 0.000 0.787 102 P CB 0.288 32.108 31.700 0.199 0.000 0.802 103 L N -0.239 121.103 121.223 0.197 0.000 2.005 103 L HA -0.365 4.038 4.340 0.105 0.000 0.207 103 L C 1.589 178.538 176.870 0.131 0.000 1.072 103 L CA 3.637 58.556 54.840 0.132 0.000 0.744 103 L CB -0.006 42.117 42.059 0.105 0.000 0.895 103 L HN -0.789 7.541 8.230 0.223 0.033 0.433 104 E N -1.560 118.712 120.200 0.120 0.000 2.150 104 E HA -0.356 4.019 4.350 0.042 0.000 0.193 104 E C 2.498 179.128 176.600 0.052 0.000 0.985 104 E CA 3.091 59.520 56.400 0.048 0.000 0.814 104 E CB -0.437 29.256 29.700 -0.012 0.000 0.752 104 E HN -0.376 8.067 8.360 0.139 0.000 0.466 105 W N 0.491 121.827 121.300 0.059 0.000 2.354 105 W HA -0.382 4.302 4.660 0.040 0.000 0.315 105 W C 1.729 178.274 176.519 0.045 0.000 1.206 105 W CA 3.087 60.462 57.345 0.049 0.000 1.290 105 W CB 0.123 29.618 29.460 0.059 0.000 1.152 105 W HN 0.555 8.794 8.180 0.292 0.117 0.489 106 R N -1.051 119.637 120.500 0.313 0.000 2.113 106 R HA -0.552 3.895 4.340 0.179 0.000 0.244 106 R C 2.340 178.738 176.300 0.163 0.000 1.142 106 R CA 3.557 59.767 56.100 0.182 0.000 0.953 106 R CB -0.378 29.981 30.300 0.097 0.000 0.860 106 R HN -0.285 8.163 8.270 0.297 0.000 0.438 107 Q N -1.678 118.202 119.800 0.133 0.000 2.084 107 Q HA -0.253 4.152 4.340 0.109 0.000 0.202 107 Q C 2.207 178.298 176.000 0.152 0.000 0.978 107 Q CA 2.697 58.570 55.803 0.116 0.000 0.844 107 Q CB -0.361 28.419 28.738 0.071 0.000 0.898 107 Q HN -0.426 7.920 8.270 0.127 0.000 0.426 108 A N -0.004 122.886 122.820 0.117 0.000 1.930 108 A HA -0.273 4.062 4.320 0.024 0.000 0.217 108 A C 2.105 179.795 177.584 0.177 0.000 1.175 108 A CA 3.061 55.135 52.037 0.061 0.000 0.627 108 A CB -0.576 18.329 19.000 -0.159 0.000 0.815 108 A HN 0.300 8.325 8.150 0.107 0.189 0.443 109 I N -2.190 118.564 120.570 0.306 0.000 2.208 109 I HA -0.474 3.873 4.170 0.295 0.000 0.245 109 I C 1.683 177.941 176.117 0.235 0.000 1.097 109 I CA 3.362 64.834 61.300 0.286 0.000 1.363 109 I CB -1.126 37.030 38.000 0.260 0.000 1.051 109 I HN 0.428 8.851 8.210 0.355 0.000 0.413 110 Y N -0.207 120.141 120.300 0.080 0.000 2.163 110 Y HA -0.418 4.158 4.550 0.045 0.000 0.288 110 Y C 2.385 178.308 175.900 0.037 0.000 1.136 110 Y CA 2.765 60.894 58.100 0.049 0.000 1.147 110 Y CB -0.139 38.344 38.460 0.039 0.000 0.987 110 Y HN -0.829 7.562 8.280 0.336 0.091 0.509 111 E N -1.278 118.982 120.200 0.099 0.000 2.347 111 E HA -0.345 3.957 4.350 -0.080 0.000 0.196 111 E C 1.650 178.240 176.600 -0.015 0.000 1.008 111 E CA 2.233 58.632 56.400 -0.002 0.000 0.852 111 E CB -0.054 29.665 29.700 0.031 0.000 0.783 111 E HN -0.365 8.110 8.360 0.191 0.000 0.505 112 E N 0.240 120.457 120.200 0.027 0.000 2.153 112 E HA -0.333 4.026 4.350 0.016 0.000 0.194 112 E C 2.009 178.604 176.600 -0.008 0.000 0.988 112 E CA 3.268 59.685 56.400 0.028 0.000 0.811 112 E CB -0.752 29.001 29.700 0.089 0.000 0.746 112 E HN 0.320 8.513 8.360 0.078 0.214 0.466 113 K N -1.136 119.237 120.400 -0.044 0.000 2.097 113 K HA -0.219 4.078 4.320 -0.040 0.000 0.206 113 K C 2.321 178.871 176.600 -0.083 0.000 1.049 113 K CA 2.297 58.539 56.287 -0.074 0.000 0.933 113 K CB -0.306 32.110 32.500 -0.140 0.000 0.717 113 K HN -0.597 7.603 8.250 -0.049 0.021 0.442 114 L N -1.795 119.367 121.223 -0.103 0.000 2.127 114 L HA -0.187 4.102 4.340 -0.085 0.000 0.203 114 L C 1.127 177.966 176.870 -0.051 0.000 1.080 114 L CA 2.206 56.994 54.840 -0.087 0.000 0.768 114 L CB -0.030 41.968 42.059 -0.102 0.000 0.924 114 L HN -0.639 7.367 8.230 -0.109 0.159 0.444 115 A N -2.279 120.517 122.820 -0.040 0.000 1.929 115 A HA -0.382 3.922 4.320 -0.027 0.000 0.216 115 A C 1.925 179.497 177.584 -0.020 0.000 1.176 115 A CA 2.783 54.804 52.037 -0.027 0.000 0.628 115 A CB -0.154 18.833 19.000 -0.022 0.000 0.816 115 A HN 0.397 8.411 8.150 -0.043 0.111 0.444 116 Q N -1.599 118.191 119.800 -0.017 0.000 2.181 116 Q HA -0.369 3.968 4.340 -0.006 0.000 0.205 116 Q C 2.182 178.173 176.000 -0.015 0.000 0.980 116 Q CA 3.257 59.053 55.803 -0.011 0.000 0.862 116 Q CB -0.196 28.538 28.738 -0.007 0.000 0.905 116 Q HN 0.476 8.622 8.270 -0.019 0.113 0.429 117 A N -4.288 118.518 122.820 -0.022 0.000 2.168 117 A HA -0.160 4.149 4.320 -0.018 0.000 0.215 117 A C 0.742 178.315 177.584 -0.018 0.000 1.152 117 A CA 1.745 53.769 52.037 -0.021 0.000 0.716 117 A CB -0.534 18.449 19.000 -0.028 0.000 0.794 117 A HN -0.381 7.627 8.150 -0.028 0.125 0.465 118 R N -3.120 117.369 120.500 -0.018 0.000 2.257 118 R HA -0.042 4.289 4.340 -0.014 0.000 0.195 118 R C 2.068 178.360 176.300 -0.013 0.000 0.921 118 R CA 1.244 57.335 56.100 -0.016 0.000 1.069 118 R CB 0.416 30.706 30.300 -0.018 0.000 1.115 118 R HN -0.100 7.965 8.270 -0.019 0.194 0.571 119 E N 1.042 121.234 120.200 -0.013 0.000 2.338 119 E HA -0.178 4.165 4.350 -0.011 0.000 0.197 119 E C 1.594 178.189 176.600 -0.008 0.000 1.007 119 E CA 2.330 58.724 56.400 -0.010 0.000 0.849 119 E CB -0.242 29.452 29.700 -0.009 0.000 0.774 119 E HN 0.467 8.707 8.360 -0.014 0.112 0.506 120 S N -0.185 115.510 115.700 -0.008 0.000 2.382 120 S HA -0.228 4.239 4.470 -0.005 0.000 0.228 120 S C 2.156 176.752 174.600 -0.007 0.000 1.027 120 S CA 3.264 61.460 58.200 -0.007 0.000 0.991 120 S CB -0.316 62.879 63.200 -0.008 0.000 0.823 120 S HN -0.024 8.253 8.310 -0.010 0.027 0.469 121 I N 0.574 121.139 120.570 -0.008 0.000 2.546 121 I HA -0.160 4.244 4.170 -0.007 -0.238 0.255 121 I C 1.389 177.502 176.117 -0.007 0.000 1.163 121 I CA 0.391 61.686 61.300 -0.007 0.000 1.457 121 I CB -0.956 37.039 38.000 -0.008 0.000 1.092 121 I HN -0.645 7.457 8.210 -0.009 0.103 0.434 122 I N 0.250 120.815 120.570 -0.008 0.000 2.286 122 I HA -0.370 3.795 4.170 -0.008 0.000 0.245 122 I C 1.076 177.190 176.117 -0.006 0.000 1.104 122 I CA 2.402 63.697 61.300 -0.007 0.000 1.397 122 I CB -0.403 37.592 38.000 -0.009 0.000 1.072 122 I HN -0.945 7.081 8.210 -0.008 0.180 0.417 123 A N -1.451 121.366 122.820 -0.005 0.000 2.067 123 A HA -0.284 4.034 4.320 -0.003 0.000 0.219 123 A C 1.397 178.979 177.584 -0.004 0.000 1.158 123 A CA 2.306 54.340 52.037 -0.004 0.000 0.661 123 A CB -0.594 18.404 19.000 -0.003 0.000 0.801 123 A HN -0.040 8.034 8.150 -0.005 0.073 0.452 124 D N -3.676 116.721 120.400 -0.004 0.000 2.310 124 D HA -0.089 4.549 4.640 -0.004 0.000 0.212 124 D C -0.307 175.990 176.300 -0.004 0.000 0.965 124 D CA 1.030 55.028 54.000 -0.004 0.000 0.879 124 D CB 0.171 40.968 40.800 -0.005 0.000 0.921 124 D HN -0.386 7.848 8.370 -0.005 0.133 0.510 125 N N -3.606 115.092 118.700 -0.004 0.000 4.931 125 N HA -0.381 4.480 4.740 -0.005 -0.124 0.352 125 N C -0.968 174.539 175.510 -0.004 0.000 1.387 125 N CA 1.548 54.596 53.050 -0.004 0.000 2.854 125 N CB -0.350 38.135 38.487 -0.004 0.000 0.453 125 N HN -0.252 7.962 8.380 -0.005 0.164 0.814 126 N N -0.453 118.245 118.700 -0.005 0.000 2.271 126 N HA 0.086 4.824 4.740 -0.004 0.000 0.267 126 N C 0.064 175.572 175.510 -0.004 0.000 0.987 126 N CA 0.915 53.963 53.050 -0.004 0.000 0.824 126 N CB 1.252 39.736 38.487 -0.005 0.000 1.775 126 N HN 0.416 8.793 8.380 -0.005 0.000 0.728 127 I N -4.711 115.856 120.570 -0.005 0.000 4.730 127 I HA 0.287 4.455 4.170 -0.004 0.000 0.332 127 I C 0.435 176.550 176.117 -0.004 0.000 1.299 127 I CA 0.366 61.663 61.300 -0.005 0.000 1.294 127 I CB 0.752 38.748 38.000 -0.005 0.000 1.317 127 I HN -0.197 8.010 8.210 -0.005 0.000 0.457 128 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 128 Q HA 0.000 4.337 4.340 -0.004 0.000 0.214 128 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 128 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 128 Q HN 0.000 8.267 8.270 -0.005 0.000 0.481