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 1buq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNTPEHMTAV VQRYVAALNA GDLDGIVALF ADDATVEDPV GSEPRSGTAA DATA SEQUENCE IREFFANSLK LPLAVELTQE VRAVANEAAF AFTVSFEFQG RKTVVAPIDH DATA SEQUENCE FRFNGAGKVV SMRALFGEKN IHAGA 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 4.491 4.480 0.019 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 N N 2.015 120.730 118.700 0.025 0.000 2.591 2 N HA 0.232 4.989 4.740 0.027 0.000 0.263 2 N C -1.696 173.834 175.510 0.034 0.000 1.308 2 N CA -0.065 53.003 53.050 0.030 0.000 0.837 2 N CB 1.783 40.291 38.487 0.034 0.000 1.548 2 N HN -0.064 8.331 8.380 0.026 0.000 0.493 3 T N 3.123 117.700 114.554 0.038 0.000 2.739 3 T HA 0.303 4.670 4.350 0.029 0.000 0.298 3 T C -0.321 174.411 174.700 0.052 0.000 0.929 3 T CA -1.706 60.416 62.100 0.038 0.000 1.014 3 T CB 0.178 69.067 68.868 0.035 0.000 0.914 3 T HN 0.260 8.524 8.240 0.040 0.000 0.509 4 P HA 0.071 4.536 4.420 0.075 0.000 0.242 4 P C 0.824 178.148 177.300 0.041 0.000 1.197 4 P CA 0.797 63.931 63.100 0.056 0.000 0.765 4 P CB 0.317 32.046 31.700 0.049 0.000 0.936 5 E N -0.621 119.592 120.200 0.021 0.000 2.070 5 E HA -0.375 3.958 4.350 -0.027 0.000 0.197 5 E C 1.926 178.507 176.600 -0.033 0.000 1.004 5 E CA 3.838 60.225 56.400 -0.021 0.000 0.805 5 E CB -0.446 29.227 29.700 -0.045 0.000 0.744 5 E HN 0.682 8.972 8.360 0.024 0.085 0.451 6 H N -0.786 118.244 119.070 -0.065 0.000 2.276 6 H HA -0.293 4.191 4.556 -0.120 0.000 0.301 6 H C 2.320 177.543 175.328 -0.176 0.000 1.073 6 H CA 3.127 59.108 56.048 -0.112 0.000 1.311 6 H CB 0.360 30.066 29.762 -0.094 0.000 1.379 6 H HN -0.817 7.525 8.280 0.103 0.000 0.494 7 M N -1.810 117.823 119.600 0.056 0.000 2.080 7 M HA -0.519 3.754 4.480 -0.345 0.000 0.260 7 M C 1.964 178.233 176.300 -0.051 0.000 1.068 7 M CA 4.318 59.610 55.300 -0.013 0.000 1.109 7 M CB -0.102 32.652 32.600 0.257 0.000 1.342 7 M HN -0.058 8.302 8.290 0.116 0.000 0.405 8 T N 0.920 115.474 114.554 -0.001 0.000 2.737 8 T HA -0.451 3.895 4.350 -0.006 0.000 0.269 8 T C 1.577 176.213 174.700 -0.106 0.000 1.040 8 T CA 5.128 67.209 62.100 -0.032 0.000 1.142 8 T CB -0.081 68.780 68.868 -0.013 0.000 0.861 8 T HN 0.466 8.599 8.240 0.030 0.125 0.456 9 A N 1.247 123.994 122.820 -0.122 0.000 1.927 9 A HA -0.335 3.912 4.320 -0.121 0.000 0.220 9 A C 1.687 179.160 177.584 -0.186 0.000 1.185 9 A CA 3.246 55.196 52.037 -0.145 0.000 0.639 9 A CB -1.005 17.904 19.000 -0.153 0.000 0.820 9 A HN -0.230 7.758 8.150 -0.097 0.103 0.451 10 V N -0.477 119.250 119.914 -0.312 0.000 2.287 10 V HA -0.499 3.451 4.120 -0.284 0.000 0.248 10 V C 1.903 177.884 176.094 -0.188 0.000 1.053 10 V CA 4.044 66.106 62.300 -0.396 0.000 1.027 10 V CB -0.333 30.904 31.823 -0.977 0.000 0.646 10 V HN -0.483 7.392 8.190 -0.358 0.100 0.447 11 V N -0.699 119.080 119.914 -0.226 0.000 2.324 11 V HA -0.536 3.526 4.120 -0.097 0.000 0.250 11 V C 1.657 177.685 176.094 -0.111 0.000 1.060 11 V CA 4.165 66.354 62.300 -0.185 0.000 1.042 11 V CB -0.793 30.865 31.823 -0.276 0.000 0.650 11 V HN -0.659 7.293 8.190 -0.274 0.074 0.450 12 Q N -0.274 119.467 119.800 -0.098 0.000 1.889 12 Q HA -0.390 3.906 4.340 -0.073 0.000 0.211 12 Q C 2.152 178.127 176.000 -0.042 0.000 0.988 12 Q CA 3.722 59.483 55.803 -0.070 0.000 0.861 12 Q CB -0.215 28.477 28.738 -0.078 0.000 0.922 12 Q HN 0.008 8.113 8.270 -0.117 0.095 0.425 13 R N -0.423 120.039 120.500 -0.062 0.000 2.134 13 R HA -0.464 3.819 4.340 -0.095 0.000 0.248 13 R C 2.280 178.536 176.300 -0.073 0.000 1.143 13 R CA 3.665 59.715 56.100 -0.083 0.000 0.957 13 R CB -0.224 30.013 30.300 -0.105 0.000 0.867 13 R HN -0.311 7.909 8.270 -0.082 0.000 0.441 14 Y N -0.560 119.656 120.300 -0.140 0.000 2.102 14 Y HA -0.374 4.051 4.550 -0.210 0.000 0.280 14 Y C 1.881 177.695 175.900 -0.145 0.000 1.178 14 Y CA 3.249 61.290 58.100 -0.098 0.000 1.146 14 Y CB -0.258 38.330 38.460 0.212 0.000 0.968 14 Y HN 0.676 8.901 8.280 0.111 0.122 0.504 15 V N -1.504 118.468 119.914 0.096 0.000 2.599 15 V HA -0.404 3.596 4.120 -0.200 0.000 0.245 15 V C 1.692 177.715 176.094 -0.118 0.000 1.046 15 V CA 1.886 64.152 62.300 -0.057 0.000 1.065 15 V CB -0.497 31.326 31.823 -0.000 0.000 0.703 15 V HN -0.180 8.026 8.190 0.194 0.101 0.464 16 A N 1.309 124.073 122.820 -0.093 0.000 1.958 16 A HA -0.459 3.818 4.320 -0.072 0.000 0.221 16 A C 1.609 179.118 177.584 -0.125 0.000 1.178 16 A CA 3.453 55.434 52.037 -0.094 0.000 0.642 16 A CB -0.833 18.114 19.000 -0.087 0.000 0.816 16 A HN 1.003 8.919 8.150 -0.068 0.193 0.453 17 A N -2.379 120.329 122.820 -0.186 0.000 1.968 17 A HA -0.213 4.008 4.320 -0.166 0.000 0.217 17 A C 1.829 179.299 177.584 -0.191 0.000 1.169 17 A CA 2.807 54.715 52.037 -0.215 0.000 0.638 17 A CB -0.759 18.041 19.000 -0.334 0.000 0.812 17 A HN 0.255 8.268 8.150 -0.210 0.010 0.446 18 L N -1.520 119.574 121.223 -0.214 0.000 1.988 18 L HA -0.467 3.814 4.340 -0.097 0.000 0.207 18 L C 2.678 179.506 176.870 -0.071 0.000 1.071 18 L CA 3.821 58.580 54.840 -0.134 0.000 0.744 18 L CB -0.396 41.568 42.059 -0.158 0.000 0.893 18 L HN -0.715 7.205 8.230 -0.263 0.151 0.433 19 N N -0.258 118.403 118.700 -0.066 0.000 2.132 19 N HA -0.315 4.418 4.740 -0.010 0.000 0.191 19 N C 1.078 176.570 175.510 -0.031 0.000 1.015 19 N CA 2.854 55.885 53.050 -0.032 0.000 0.864 19 N CB -0.029 38.440 38.487 -0.030 0.000 1.006 19 N HN 0.532 8.747 8.380 -0.086 0.114 0.430 20 A N -4.041 118.749 122.820 -0.051 0.000 2.278 20 A HA 0.146 4.447 4.320 -0.031 0.000 0.212 20 A C 0.075 177.634 177.584 -0.041 0.000 1.213 20 A CA -0.505 51.506 52.037 -0.044 0.000 0.840 20 A CB 0.272 19.238 19.000 -0.057 0.000 0.866 20 A HN -0.538 7.559 8.150 -0.071 0.011 0.489 21 G N -0.940 107.836 108.800 -0.040 0.000 2.361 21 G HA2 -0.408 3.566 3.960 -0.018 0.000 0.294 21 G HA3 -0.408 3.546 3.960 -0.011 0.000 0.294 21 G C -0.495 174.383 174.900 -0.037 0.000 1.004 21 G CA 0.916 46.001 45.100 -0.025 0.000 0.870 21 G HN 0.166 8.176 8.290 -0.045 0.252 0.510 22 D N 0.382 120.740 120.400 -0.069 0.000 2.500 22 D HA 0.227 4.835 4.640 -0.053 0.000 0.219 22 D C -0.007 176.226 176.300 -0.111 0.000 1.137 22 D CA -2.178 51.775 54.000 -0.078 0.000 0.946 22 D CB -0.423 40.323 40.800 -0.089 0.000 1.022 22 D HN 0.079 8.271 8.370 -0.087 0.126 0.518 23 L N 3.965 125.146 121.223 -0.070 0.000 2.263 23 L HA -0.360 3.914 4.340 -0.110 0.000 0.216 23 L C 0.985 177.774 176.870 -0.134 0.000 1.111 23 L CA 2.018 56.811 54.840 -0.079 0.000 0.773 23 L CB -0.598 41.468 42.059 0.012 0.000 0.906 23 L HN -0.183 8.026 8.230 -0.035 0.000 0.439 24 D N -0.491 119.843 120.400 -0.111 0.000 2.078 24 D HA -0.236 4.352 4.640 -0.088 0.000 0.193 24 D C 2.314 178.506 176.300 -0.181 0.000 0.990 24 D CA 4.523 58.456 54.000 -0.112 0.000 0.827 24 D CB -0.645 40.108 40.800 -0.079 0.000 0.975 24 D HN -0.553 7.709 8.370 -0.087 0.057 0.451 25 G N -0.725 107.955 108.800 -0.200 0.000 2.462 25 G HA2 -0.259 3.580 3.960 -0.201 0.000 0.220 25 G HA3 -0.259 3.566 3.960 -0.224 0.000 0.220 25 G C 1.372 176.021 174.900 -0.419 0.000 1.121 25 G CA 1.954 46.906 45.100 -0.247 0.000 0.758 25 G HN -0.451 7.739 8.290 -0.167 0.000 0.559 26 I N 2.543 122.784 120.570 -0.548 0.000 2.110 26 I HA -0.571 2.856 4.170 -1.238 0.000 0.236 26 I C 1.665 177.009 176.117 -1.288 0.000 1.068 26 I CA 3.984 64.633 61.300 -1.086 0.000 1.333 26 I CB -0.149 37.246 38.000 -1.008 0.000 1.054 26 I HN -0.756 7.087 8.210 -0.409 0.121 0.402 27 V N -0.480 119.074 119.914 -0.599 0.000 2.392 27 V HA -0.453 3.724 4.120 0.095 0.000 0.249 27 V C 1.173 177.181 176.094 -0.144 0.000 1.059 27 V CA 3.470 65.665 62.300 -0.175 0.000 1.051 27 V CB -0.615 31.206 31.823 -0.004 0.000 0.658 27 V HN 0.172 8.116 8.190 -0.410 0.000 0.455 28 A N -1.704 120.991 122.820 -0.207 0.000 1.851 28 A HA -0.222 4.061 4.320 -0.063 0.000 0.216 28 A C 1.365 178.876 177.584 -0.122 0.000 1.195 28 A CA 2.633 54.593 52.037 -0.129 0.000 0.622 28 A CB -0.101 18.814 19.000 -0.142 0.000 0.831 28 A HN 0.138 8.007 8.150 -0.256 0.128 0.444 29 L N -3.557 117.518 121.223 -0.247 0.000 2.261 29 L HA -0.213 4.073 4.340 -0.091 0.000 0.216 29 L C -0.487 176.466 176.870 0.138 0.000 1.114 29 L CA 1.895 56.650 54.840 -0.141 0.000 0.777 29 L CB 0.398 42.313 42.059 -0.239 0.000 0.910 29 L HN -0.170 7.713 8.230 -0.378 0.121 0.440 30 F N -3.801 116.160 119.950 0.019 0.000 2.396 30 F HA -0.038 4.574 4.527 0.142 0.000 0.343 30 F C 0.090 175.924 175.800 0.057 0.000 1.104 30 F CA -2.280 55.765 58.000 0.075 0.000 1.161 30 F CB -0.195 38.839 39.000 0.056 0.000 1.146 30 F HN -0.549 7.525 8.300 -0.189 0.112 0.522 31 A N 3.676 126.660 122.820 0.272 0.000 2.377 31 A HA -0.241 4.151 4.320 0.121 0.000 0.274 31 A C 1.089 178.757 177.584 0.140 0.000 1.178 31 A CA 0.689 52.819 52.037 0.156 0.000 0.836 31 A CB 0.470 19.546 19.000 0.126 0.000 1.111 31 A HN 0.143 8.373 8.150 0.292 0.095 0.517 32 D N -3.378 117.079 120.400 0.095 0.000 2.264 32 D HA -0.175 4.515 4.640 0.082 0.000 0.208 32 D C -0.960 175.394 176.300 0.089 0.000 0.966 32 D CA 2.736 56.785 54.000 0.081 0.000 0.864 32 D CB 0.405 41.239 40.800 0.057 0.000 0.933 32 D HN 0.311 8.729 8.370 0.080 0.000 0.499 33 D N -7.322 113.132 120.400 0.090 0.000 3.078 33 D HA 0.022 4.786 4.640 0.090 -0.070 0.363 33 D C -1.080 175.268 176.300 0.079 0.000 1.391 33 D CA -1.759 52.290 54.000 0.082 0.000 0.754 33 D CB -1.002 39.836 40.800 0.062 0.000 1.238 33 D HN -0.476 7.910 8.370 0.091 0.038 0.500 34 A N 1.123 123.998 122.820 0.093 0.000 2.377 34 A HA -0.034 4.363 4.320 0.075 -0.032 0.274 34 A C -0.552 177.046 177.584 0.024 0.000 1.178 34 A CA 0.975 53.047 52.037 0.058 0.000 0.836 34 A CB 0.609 19.622 19.000 0.021 0.000 1.111 34 A HN -0.583 7.643 8.150 0.127 0.000 0.517 35 T N -3.966 110.587 114.554 -0.002 0.000 2.861 35 T HA 0.307 4.790 4.350 0.029 -0.115 0.287 35 T C -1.430 173.253 174.700 -0.028 0.000 1.003 35 T CA -1.046 61.059 62.100 0.007 0.000 0.977 35 T CB 1.934 70.815 68.868 0.021 0.000 0.996 35 T HN 0.559 8.681 8.240 -0.004 0.115 0.448 36 V N 2.789 122.707 119.914 0.006 0.000 3.096 36 V HA 0.308 4.497 4.120 -0.064 -0.108 0.319 36 V C -0.607 175.488 176.094 0.002 0.000 1.103 36 V CA -2.927 59.363 62.300 -0.015 0.000 1.016 36 V CB 3.797 35.637 31.823 0.028 0.000 1.090 36 V HN -0.334 7.832 8.190 0.051 0.054 0.449 37 E N 1.991 122.162 120.200 -0.049 0.000 2.378 37 E HA 0.255 4.620 4.350 0.025 0.000 0.282 37 E C -2.311 174.248 176.600 -0.068 0.000 0.910 37 E CA -0.793 55.591 56.400 -0.026 0.000 0.816 37 E CB 1.862 31.541 29.700 -0.035 0.000 1.359 37 E HN 0.240 8.540 8.360 -0.100 0.000 0.397 38 D N 2.862 123.239 120.400 -0.038 0.000 2.720 38 D HA 0.339 4.992 4.640 0.021 0.000 0.239 38 D C -2.141 174.221 176.300 0.103 0.000 1.218 38 D CA -1.888 52.072 54.000 -0.067 0.000 0.748 38 D CB 3.264 43.832 40.800 -0.388 0.000 1.387 38 D HN -0.106 8.168 8.370 0.064 0.135 0.438 39 P HA 0.001 4.544 4.420 0.205 0.000 0.211 39 P C -1.646 175.752 177.300 0.163 0.000 1.191 39 P CA 1.802 65.040 63.100 0.230 0.000 0.909 39 P CB 0.801 32.710 31.700 0.348 0.000 0.770 40 V N -8.073 111.859 119.914 0.030 0.000 2.818 40 V HA 0.280 4.375 4.120 -0.041 0.000 0.256 40 V C -1.346 174.711 176.094 -0.061 0.000 0.925 40 V CA -0.794 61.463 62.300 -0.072 0.000 0.908 40 V CB 0.775 32.446 31.823 -0.253 0.000 1.052 40 V HN -0.667 7.548 8.190 0.043 0.000 0.498 41 G N 6.150 114.936 108.800 -0.025 0.000 4.275 41 G HA2 0.004 3.943 3.960 -0.035 0.000 0.226 41 G HA3 0.004 3.953 3.960 -0.019 0.000 0.226 41 G C -0.630 174.270 174.900 -0.000 0.000 1.391 41 G CA 0.612 45.700 45.100 -0.021 0.000 1.225 41 G HN 0.118 8.403 8.290 -0.009 0.000 0.627 42 S N -1.699 114.003 115.700 0.003 0.000 3.978 42 S HA -0.243 4.233 4.470 0.010 0.000 0.402 42 S C -1.025 173.600 174.600 0.041 0.000 0.927 42 S CA 0.777 58.986 58.200 0.014 0.000 1.197 42 S CB 0.109 63.312 63.200 0.005 0.000 0.855 42 S HN -0.053 8.254 8.310 -0.006 0.000 0.524 43 E N -0.708 119.535 120.200 0.072 0.000 4.052 43 E HA 0.240 4.651 4.350 0.102 0.000 0.219 43 E C -1.767 174.962 176.600 0.215 0.000 1.166 43 E CA -1.790 54.691 56.400 0.135 0.000 1.338 43 E CB 0.723 30.527 29.700 0.174 0.000 1.212 43 E HN -0.024 8.373 8.360 0.061 0.000 0.432 44 P HA 0.085 4.670 4.420 0.137 -0.082 0.279 44 P C -1.022 176.402 177.300 0.207 0.000 1.282 44 P CA -0.745 62.444 63.100 0.147 0.000 0.788 44 P CB 1.086 32.829 31.700 0.072 0.000 1.139 45 R N -0.914 119.707 120.500 0.202 0.000 2.695 45 R HA 0.293 4.714 4.340 0.135 0.000 0.288 45 R C -1.141 175.239 176.300 0.133 0.000 1.344 45 R CA -1.165 55.055 56.100 0.201 0.000 1.005 45 R CB 1.992 32.528 30.300 0.394 0.000 1.233 45 R HN -0.153 8.191 8.270 0.151 0.016 0.442 46 S N 3.793 119.546 115.700 0.088 0.000 2.669 46 S HA 0.776 5.512 4.470 0.064 -0.228 0.270 46 S C 0.144 174.789 174.600 0.075 0.000 1.225 46 S CA -0.804 57.437 58.200 0.069 0.000 0.991 46 S CB 1.917 65.148 63.200 0.051 0.000 0.987 46 S HN 0.076 8.432 8.310 0.076 0.000 0.552 47 G N 1.863 110.707 108.800 0.073 0.000 2.660 47 G HA2 -0.270 3.732 3.960 0.070 0.000 0.215 47 G HA3 -0.270 3.731 3.960 0.068 0.000 0.215 47 G C 0.040 175.003 174.900 0.104 0.000 1.345 47 G CA -0.114 45.032 45.100 0.077 0.000 0.877 47 G HN -0.112 8.123 8.290 0.067 0.095 0.549 48 T N 1.486 116.101 114.554 0.101 0.000 3.045 48 T HA -0.041 4.409 4.350 0.168 0.000 0.239 48 T C 1.586 176.360 174.700 0.123 0.000 1.008 48 T CA 3.254 65.431 62.100 0.127 0.000 1.143 48 T CB -0.171 68.758 68.868 0.102 0.000 0.894 48 T HN 0.247 8.536 8.240 0.082 0.000 0.451 49 A N 1.094 123.968 122.820 0.089 0.000 2.076 49 A HA -0.174 4.192 4.320 0.077 0.000 0.220 49 A C 1.422 179.059 177.584 0.087 0.000 1.160 49 A CA 2.913 54.996 52.037 0.076 0.000 0.653 49 A CB -1.014 18.015 19.000 0.049 0.000 0.801 49 A HN 0.410 8.605 8.150 0.075 0.000 0.455 50 A N -2.755 120.126 122.820 0.101 0.000 1.871 50 A HA -0.145 4.211 4.320 0.061 0.000 0.211 50 A C 1.418 179.133 177.584 0.219 0.000 1.207 50 A CA 1.919 54.022 52.037 0.110 0.000 0.620 50 A CB -0.244 18.810 19.000 0.091 0.000 0.860 50 A HN -0.067 8.103 8.150 0.100 0.039 0.450 51 I N -0.538 120.176 120.570 0.239 0.000 2.163 51 I HA -0.567 3.824 4.170 0.368 0.000 0.243 51 I C 1.748 178.128 176.117 0.439 0.000 1.085 51 I CA 4.102 65.603 61.300 0.336 0.000 1.347 51 I CB -0.210 37.947 38.000 0.262 0.000 1.044 51 I HN -0.835 7.486 8.210 0.185 0.000 0.408 52 R N -0.940 119.758 120.500 0.330 0.000 2.055 52 R HA -0.444 4.101 4.340 0.342 0.000 0.228 52 R C 1.649 178.106 176.300 0.261 0.000 1.143 52 R CA 4.121 60.393 56.100 0.286 0.000 0.945 52 R CB -0.139 30.265 30.300 0.173 0.000 0.841 52 R HN 0.466 8.784 8.270 0.262 0.109 0.429 53 E N -0.736 119.576 120.200 0.188 0.000 2.233 53 E HA -0.334 4.078 4.350 0.104 0.000 0.199 53 E C 2.514 179.226 176.600 0.186 0.000 1.004 53 E CA 2.954 59.430 56.400 0.127 0.000 0.819 53 E CB -0.395 29.335 29.700 0.051 0.000 0.738 53 E HN -0.482 7.877 8.360 0.164 0.100 0.478 54 F N 0.517 120.533 119.950 0.111 0.000 2.085 54 F HA -0.124 4.421 4.527 0.029 0.000 0.284 54 F C 1.464 177.310 175.800 0.078 0.000 1.127 54 F CA 1.208 59.250 58.000 0.071 0.000 1.164 54 F CB -0.008 39.036 39.000 0.072 0.000 1.035 54 F HN -0.180 8.218 8.300 0.387 0.134 0.481 55 F N -0.539 119.594 119.950 0.305 0.000 2.225 55 F HA -0.570 3.997 4.527 0.067 0.000 0.302 55 F C 1.638 177.502 175.800 0.107 0.000 1.068 55 F CA 4.073 62.163 58.000 0.150 0.000 1.327 55 F CB -0.135 38.993 39.000 0.213 0.000 1.043 55 F HN 0.476 9.056 8.300 0.628 0.097 0.506 56 A N -1.781 121.221 122.820 0.303 0.000 1.855 56 A HA -0.329 4.086 4.320 0.158 0.000 0.213 56 A C 1.438 179.098 177.584 0.126 0.000 1.195 56 A CA 3.128 55.270 52.037 0.176 0.000 0.610 56 A CB -0.820 18.263 19.000 0.139 0.000 0.837 56 A HN 0.898 9.102 8.150 0.342 0.151 0.444 57 N N -1.361 117.426 118.700 0.144 0.000 2.205 57 N HA -0.293 4.488 4.740 0.069 0.000 0.186 57 N C 2.841 178.394 175.510 0.072 0.000 1.015 57 N CA 2.833 55.945 53.050 0.104 0.000 0.862 57 N CB -0.226 38.336 38.487 0.125 0.000 0.986 57 N HN -0.537 7.892 8.380 0.189 0.065 0.429 58 S N 0.679 116.414 115.700 0.059 0.000 2.382 58 S HA -0.234 4.197 4.470 -0.065 0.000 0.228 58 S C 2.064 176.640 174.600 -0.040 0.000 1.027 58 S CA 3.154 61.319 58.200 -0.058 0.000 0.991 58 S CB -0.108 62.952 63.200 -0.234 0.000 0.823 58 S HN 0.182 8.460 8.310 0.111 0.098 0.469 59 L N 0.786 122.018 121.223 0.015 0.000 2.362 59 L HA -0.138 4.208 4.340 0.009 0.000 0.219 59 L C 0.172 177.048 176.870 0.010 0.000 1.134 59 L CA 1.258 56.111 54.840 0.021 0.000 0.807 59 L CB -0.210 41.880 42.059 0.052 0.000 0.927 59 L HN -0.404 7.734 8.230 0.053 0.124 0.447 60 K N -2.466 117.941 120.400 0.012 0.000 2.211 60 K HA -0.304 4.027 4.320 0.018 0.000 0.204 60 K C 0.184 176.780 176.600 -0.006 0.000 1.047 60 K CA 2.019 58.312 56.287 0.010 0.000 0.935 60 K CB -0.155 32.354 32.500 0.015 0.000 0.728 60 K HN -0.741 7.343 8.250 0.021 0.178 0.452 61 L N 1.336 122.537 121.223 -0.038 0.000 2.281 61 L HA 0.255 4.569 4.340 -0.044 0.000 0.285 61 L C -2.167 174.683 176.870 -0.033 0.000 1.074 61 L CA -3.036 51.761 54.840 -0.072 0.000 0.817 61 L CB 1.050 42.992 42.059 -0.195 0.000 1.168 61 L HN -0.682 7.485 8.230 -0.045 0.036 0.434 62 P HA 0.112 4.557 4.420 0.041 0.000 0.273 62 P C -1.819 175.547 177.300 0.110 0.000 1.319 62 P CA -0.253 62.882 63.100 0.058 0.000 0.885 62 P CB -0.742 31.000 31.700 0.070 0.000 1.015 63 L N 1.687 122.965 121.223 0.092 0.000 2.251 63 L HA 0.402 4.996 4.340 0.229 -0.116 0.244 63 L C -1.031 175.908 176.870 0.115 0.000 1.095 63 L CA -1.719 53.214 54.840 0.154 0.000 0.910 63 L CB 3.007 45.147 42.059 0.134 0.000 1.516 63 L HN -0.657 7.608 8.230 0.057 0.000 0.429 64 A N 0.212 123.111 122.820 0.132 0.000 2.318 64 A HA 0.263 4.633 4.320 0.084 0.000 0.317 64 A C -1.918 175.760 177.584 0.157 0.000 1.159 64 A CA -0.786 51.316 52.037 0.108 0.000 0.799 64 A CB 1.768 20.817 19.000 0.082 0.000 1.194 64 A HN 0.064 8.311 8.150 0.162 0.001 0.479 65 V N 3.159 123.156 119.914 0.138 0.000 2.378 65 V HA 0.547 5.058 4.120 0.363 -0.173 0.288 65 V C -0.418 175.756 176.094 0.133 0.000 1.016 65 V CA -1.733 60.680 62.300 0.189 0.000 0.840 65 V CB 0.790 32.651 31.823 0.063 0.000 0.994 65 V HN 0.380 8.624 8.190 0.090 0.000 0.431 66 E N 8.349 128.668 120.200 0.198 0.000 2.542 66 E HA 0.169 4.570 4.350 0.084 0.000 0.298 66 E C -0.823 175.885 176.600 0.180 0.000 0.980 66 E CA -0.592 55.887 56.400 0.132 0.000 0.792 66 E CB 1.965 31.722 29.700 0.095 0.000 1.463 66 E HN -0.008 8.541 8.360 0.315 0.000 0.389 67 L N 2.764 124.092 121.223 0.174 0.000 2.484 67 L HA -0.193 4.357 4.340 0.348 0.000 0.297 67 L C 0.764 177.727 176.870 0.155 0.000 1.292 67 L CA 1.295 56.265 54.840 0.217 0.000 0.827 67 L CB 0.081 42.230 42.059 0.150 0.000 1.077 67 L HN 0.147 8.445 8.230 0.112 0.000 0.560 68 T N -2.098 112.547 114.554 0.151 0.000 3.304 68 T HA -0.143 4.257 4.350 0.083 0.000 0.269 68 T C -0.146 174.609 174.700 0.091 0.000 0.895 68 T CA 0.001 62.162 62.100 0.102 0.000 0.948 68 T CB 0.227 69.150 68.868 0.092 0.000 1.242 68 T HN 0.379 8.730 8.240 0.185 0.000 0.522 69 Q N 3.086 122.952 119.800 0.109 0.000 2.665 69 Q HA 0.093 4.477 4.340 0.074 0.000 0.189 69 Q C -1.051 175.005 176.000 0.094 0.000 1.118 69 Q CA -0.260 55.599 55.803 0.093 0.000 0.849 69 Q CB 0.198 28.996 28.738 0.099 0.000 3.715 69 Q HN -0.176 8.176 8.270 0.138 0.000 0.439 70 E N -0.072 120.184 120.200 0.093 0.000 2.158 70 E HA 0.237 4.633 4.350 0.076 0.000 0.271 70 E C -1.194 175.475 176.600 0.115 0.000 0.911 70 E CA -0.885 55.566 56.400 0.086 0.000 0.767 70 E CB 1.375 31.114 29.700 0.065 0.000 1.120 70 E HN 0.075 8.489 8.360 0.091 0.000 0.405 71 V N 4.619 124.604 119.914 0.118 0.000 2.963 71 V HA -0.220 4.051 4.120 0.253 0.000 0.306 71 V C -0.110 176.066 176.094 0.136 0.000 1.077 71 V CA 0.794 63.193 62.300 0.165 0.000 1.124 71 V CB 0.692 32.580 31.823 0.109 0.000 0.987 71 V HN 0.302 8.546 8.190 0.089 0.000 0.487 72 R N 3.377 123.974 120.500 0.161 0.000 2.514 72 R HA 0.280 4.666 4.340 0.077 0.000 0.301 72 R C -1.640 174.710 176.300 0.084 0.000 0.962 72 R CA -1.539 54.618 56.100 0.094 0.000 0.882 72 R CB 1.773 32.110 30.300 0.061 0.000 1.143 72 R HN 0.651 8.980 8.270 0.242 0.086 0.452 73 A N 3.891 126.748 122.820 0.062 0.000 2.476 73 A HA 0.166 4.505 4.320 0.031 0.000 0.280 73 A C -2.333 175.278 177.584 0.045 0.000 1.081 73 A CA -0.446 51.628 52.037 0.061 0.000 0.753 73 A CB 1.970 21.035 19.000 0.109 0.000 1.248 73 A HN 0.325 8.509 8.150 0.056 0.000 0.424 74 V N 0.120 120.047 119.914 0.021 0.000 3.040 74 V HA 0.292 4.435 4.120 0.039 0.000 0.312 74 V C -0.250 175.862 176.094 0.030 0.000 1.115 74 V CA -2.492 59.826 62.300 0.030 0.000 0.998 74 V CB 2.758 34.596 31.823 0.026 0.000 1.042 74 V HN -0.603 7.579 8.190 -0.012 0.000 0.433 75 A N 3.520 126.362 122.820 0.037 0.000 5.778 75 A HA -0.459 3.883 4.320 0.037 0.000 0.313 75 A C -0.494 177.122 177.584 0.053 0.000 1.849 75 A CA 1.919 53.978 52.037 0.038 0.000 0.746 75 A CB -1.070 17.948 19.000 0.030 0.000 1.308 75 A HN 0.310 8.481 8.150 0.036 0.000 0.397 76 N N 1.246 119.975 118.700 0.049 0.000 2.461 76 N HA -0.051 4.770 4.740 0.136 0.000 0.188 76 N C 0.247 175.759 175.510 0.004 0.000 1.134 76 N CA 1.098 54.198 53.050 0.083 0.000 0.878 76 N CB 0.162 38.694 38.487 0.074 0.000 0.972 76 N HN 0.176 8.579 8.380 0.037 0.000 0.456 77 E N -0.825 119.334 120.200 -0.069 0.000 3.029 77 E HA 0.051 4.202 4.350 -0.422 -0.053 0.249 77 E C -1.693 174.732 176.600 -0.291 0.000 1.089 77 E CA -0.887 55.376 56.400 -0.229 0.000 1.089 77 E CB 3.223 32.902 29.700 -0.035 0.000 1.428 77 E HN -0.549 7.731 8.360 -0.014 0.071 0.555 78 A N -3.928 118.694 122.820 -0.330 0.000 2.489 78 A HA 0.100 4.405 4.320 -0.139 -0.069 0.293 78 A C -3.131 174.187 177.584 -0.443 0.000 1.004 78 A CA 0.189 52.088 52.037 -0.229 0.000 0.626 78 A CB 2.833 21.789 19.000 -0.072 0.000 1.345 78 A HN 0.353 8.294 8.150 -0.347 0.000 0.447 79 A N -1.724 120.964 122.820 -0.219 0.000 2.547 79 A HA 0.779 4.930 4.320 -0.448 -0.100 0.297 79 A C -2.791 174.837 177.584 0.073 0.000 1.056 79 A CA -0.763 51.104 52.037 -0.284 0.000 0.688 79 A CB 2.869 21.678 19.000 -0.319 0.000 1.282 79 A HN 0.797 8.761 8.150 -0.043 0.160 0.400 80 F N -1.478 118.457 119.950 -0.025 0.000 2.711 80 F HA 0.517 5.078 4.527 0.056 0.000 0.313 80 F C -3.155 172.716 175.800 0.118 0.000 1.141 80 F CA -1.267 56.764 58.000 0.052 0.000 0.941 80 F CB 2.604 41.641 39.000 0.063 0.000 1.349 80 F HN 0.955 8.830 8.300 -0.513 0.118 0.464 81 A N -2.036 121.009 122.820 0.374 0.000 2.524 81 A HA 0.256 4.720 4.320 0.240 0.000 0.289 81 A C -2.303 175.702 177.584 0.701 0.000 1.248 81 A CA -0.909 51.337 52.037 0.349 0.000 0.712 81 A CB 2.769 21.849 19.000 0.132 0.000 1.312 81 A HN -0.014 8.435 8.150 0.499 0.000 0.441 82 F N -8.303 111.739 119.950 0.153 0.000 4.027 82 F HA 0.366 5.062 4.527 0.139 -0.086 0.316 82 F C -2.922 172.940 175.800 0.103 0.000 0.943 82 F CA -0.485 57.608 58.000 0.154 0.000 0.790 82 F CB 0.336 39.466 39.000 0.217 0.000 1.770 82 F HN -0.024 8.281 8.300 0.010 0.000 0.458 83 T N -1.857 112.675 114.554 -0.038 0.000 2.903 83 T HA 0.789 5.114 4.350 -0.378 -0.201 0.299 83 T C -1.504 173.205 174.700 0.015 0.000 1.093 83 T CA -1.003 60.994 62.100 -0.172 0.000 1.002 83 T CB 3.367 72.226 68.868 -0.016 0.000 1.127 83 T HN -0.281 8.245 8.240 0.477 0.000 0.488 84 V N 1.903 121.798 119.914 -0.032 0.000 2.444 84 V HA 0.755 5.270 4.120 0.235 -0.254 0.294 84 V C -0.595 175.592 176.094 0.155 0.000 1.022 84 V CA -2.847 59.535 62.300 0.136 0.000 0.850 84 V CB 1.311 33.197 31.823 0.104 0.000 0.992 84 V HN 1.016 9.076 8.190 -0.103 0.068 0.426 85 S N 5.690 121.480 115.700 0.150 0.000 2.505 85 S HA 0.347 4.832 4.470 0.025 0.000 0.280 85 S C -0.491 174.181 174.600 0.118 0.000 1.197 85 S CA -1.018 57.228 58.200 0.076 0.000 1.138 85 S CB 0.343 63.551 63.200 0.014 0.000 1.010 85 S HN -0.045 8.423 8.310 0.156 -0.064 0.480 86 F N 2.892 122.800 119.950 -0.071 0.000 2.631 86 F HA 0.629 5.184 4.527 -0.050 -0.058 0.350 86 F C -2.314 173.427 175.800 -0.098 0.000 1.080 86 F CA -2.492 55.458 58.000 -0.084 0.000 1.026 86 F CB 2.565 41.493 39.000 -0.119 0.000 1.347 86 F HN 0.091 8.499 8.300 0.180 0.000 0.501 87 E N -1.825 118.248 120.200 -0.211 0.000 2.243 87 E HA 0.088 4.203 4.350 -0.391 0.000 0.260 87 E C -1.736 174.743 176.600 -0.202 0.000 0.985 87 E CA -1.734 54.505 56.400 -0.268 0.000 0.858 87 E CB 3.325 33.004 29.700 -0.035 0.000 1.210 87 E HN -0.028 8.417 8.360 0.141 0.000 0.411 88 F N -0.394 119.483 119.950 -0.122 0.000 2.780 88 F HA 0.330 4.952 4.527 0.159 0.000 0.394 88 F C -0.301 175.522 175.800 0.038 0.000 1.244 88 F CA -1.179 56.832 58.000 0.018 0.000 1.133 88 F CB 2.436 41.419 39.000 -0.028 0.000 1.528 88 F HN 0.342 8.669 8.300 0.046 0.000 0.496 89 Q N -0.895 119.125 119.800 0.366 0.000 2.500 89 Q HA -0.193 4.245 4.340 0.163 0.000 0.213 89 Q C -0.038 176.013 176.000 0.085 0.000 0.974 89 Q CA 1.606 57.498 55.803 0.147 0.000 0.918 89 Q CB -0.194 28.567 28.738 0.039 0.000 0.980 89 Q HN 0.213 8.689 8.270 0.344 0.000 0.505 90 G N -1.661 107.195 108.800 0.094 0.000 4.109 90 G HA2 -0.078 3.910 3.960 0.046 0.000 0.191 90 G HA3 -0.078 3.896 3.960 0.024 0.000 0.191 90 G C -0.902 174.028 174.900 0.049 0.000 1.163 90 G CA -0.225 44.905 45.100 0.049 0.000 0.953 90 G HN -0.037 8.269 8.290 0.158 0.078 0.502 91 R N 0.102 120.644 120.500 0.070 0.000 2.602 91 R HA 0.089 4.444 4.340 0.025 0.000 0.237 91 R C -1.894 174.431 176.300 0.041 0.000 1.219 91 R CA -0.930 55.202 56.100 0.053 0.000 1.121 91 R CB 1.435 31.769 30.300 0.056 0.000 1.408 91 R HN -0.337 7.984 8.270 0.085 0.000 0.559 92 K N -0.313 120.072 120.400 -0.025 0.000 2.323 92 K HA 0.310 4.484 4.320 -0.244 0.000 0.259 92 K C -0.801 175.657 176.600 -0.237 0.000 0.947 92 K CA -0.864 55.323 56.287 -0.166 0.000 0.819 92 K CB 1.020 33.441 32.500 -0.133 0.000 1.109 92 K HN 0.331 8.575 8.250 -0.009 0.000 0.429 93 T N 3.101 117.290 114.554 -0.608 0.000 2.856 93 T HA 0.466 4.803 4.350 -0.155 -0.080 0.283 93 T C -1.980 172.389 174.700 -0.553 0.000 1.008 93 T CA -1.326 60.462 62.100 -0.518 0.000 0.997 93 T CB 2.460 70.989 68.868 -0.565 0.000 0.992 93 T HN -0.151 7.483 8.240 -1.009 0.000 0.454 94 V N 2.331 122.193 119.914 -0.087 0.000 3.204 94 V HA 0.976 5.288 4.120 0.055 -0.159 0.316 94 V C -2.256 173.964 176.094 0.211 0.000 1.160 94 V CA -3.246 59.071 62.300 0.027 0.000 1.044 94 V CB 3.691 35.415 31.823 -0.165 0.000 1.136 94 V HN 0.044 8.263 8.190 0.048 0.000 0.455 95 V N -1.529 118.463 119.914 0.129 0.000 2.932 95 V HA 0.137 4.344 4.120 0.146 0.000 0.307 95 V C -2.249 173.804 176.094 -0.069 0.000 1.147 95 V CA -1.589 60.752 62.300 0.069 0.000 0.951 95 V CB 4.250 36.067 31.823 -0.010 0.000 1.031 95 V HN 0.571 8.767 8.190 0.065 0.033 0.426 96 A N 4.988 127.775 122.820 -0.055 0.000 3.159 96 A HA 0.861 5.192 4.320 -0.278 -0.178 0.330 96 A C -3.258 174.228 177.584 -0.163 0.000 1.032 96 A CA -2.892 49.062 52.037 -0.138 0.000 0.841 96 A CB 0.627 19.638 19.000 0.019 0.000 1.093 96 A HN 1.091 9.141 8.150 0.017 0.110 0.478 97 P HA 0.647 5.074 4.420 0.011 0.000 0.304 97 P C -1.949 175.242 177.300 -0.182 0.000 1.310 97 P CA -1.804 61.190 63.100 -0.178 0.000 0.796 97 P CB 1.562 33.078 31.700 -0.307 0.000 1.297 98 I N -4.480 116.055 120.570 -0.058 0.000 2.619 98 I HA 0.163 4.352 4.170 -0.062 -0.056 0.292 98 I C -2.328 173.675 176.117 -0.190 0.000 1.100 98 I CA -0.310 60.938 61.300 -0.086 0.000 1.043 98 I CB 4.146 42.119 38.000 -0.045 0.000 1.239 98 I HN 0.736 8.963 8.210 0.028 0.000 0.420 99 D N 3.776 123.838 120.400 -0.563 0.000 2.340 99 D HA 0.416 4.844 4.640 -0.354 0.000 0.243 99 D C -1.909 173.970 176.300 -0.703 0.000 0.988 99 D CA -1.958 51.600 54.000 -0.737 0.000 0.959 99 D CB 3.655 43.733 40.800 -1.203 0.000 1.226 99 D HN 0.787 8.567 8.370 -0.793 0.114 0.509 100 H N 0.383 119.140 119.070 -0.521 0.000 2.771 100 H HA 0.267 4.750 4.556 -0.227 -0.063 0.344 100 H C -1.296 173.847 175.328 -0.309 0.000 1.260 100 H CA -0.478 55.389 56.048 -0.301 0.000 1.276 100 H CB 3.913 33.566 29.762 -0.181 0.000 1.881 100 H HN 0.837 8.823 8.280 -0.299 0.114 0.615 101 F N -1.744 118.036 119.950 -0.283 0.000 2.608 101 F HA 0.078 4.526 4.527 -0.132 0.000 0.309 101 F C -2.427 173.080 175.800 -0.489 0.000 1.103 101 F CA -0.594 57.209 58.000 -0.328 0.000 0.954 101 F CB 4.907 43.647 39.000 -0.434 0.000 1.267 101 F HN 0.743 8.637 8.300 -0.596 0.049 0.444 102 R N 2.134 122.553 120.500 -0.135 0.000 2.507 102 R HA 0.301 4.493 4.340 -0.247 0.000 0.298 102 R C -2.468 173.759 176.300 -0.122 0.000 1.087 102 R CA -0.894 55.096 56.100 -0.183 0.000 0.917 102 R CB 2.742 33.055 30.300 0.021 0.000 1.173 102 R HN 0.847 9.236 8.270 0.199 0.000 0.472 103 F N 4.090 124.092 119.950 0.087 0.000 2.525 103 F HA 0.259 4.812 4.527 0.044 0.000 0.346 103 F C 0.248 176.059 175.800 0.019 0.000 1.072 103 F CA -2.981 55.035 58.000 0.026 0.000 1.033 103 F CB 1.990 40.962 39.000 -0.047 0.000 1.324 103 F HN 0.912 8.867 8.300 -0.388 0.112 0.491 104 N N -2.035 116.800 118.700 0.224 0.000 2.143 104 N HA 0.069 4.866 4.740 0.097 0.000 0.222 104 N C -0.309 175.236 175.510 0.058 0.000 1.264 104 N CA 0.038 53.152 53.050 0.108 0.000 0.897 104 N CB 1.666 40.201 38.487 0.081 0.000 1.092 104 N HN 0.532 9.049 8.380 0.229 0.000 0.516 105 G N 0.665 109.490 108.800 0.042 0.000 3.468 105 G HA2 -0.010 3.939 3.960 -0.018 0.000 0.116 105 G HA3 -0.010 3.916 3.960 -0.057 0.000 0.116 105 G C -2.058 172.763 174.900 -0.133 0.000 1.119 105 G CA 1.201 46.278 45.100 -0.038 0.000 1.377 105 G HN 0.073 8.416 8.290 0.090 0.000 0.601 106 A N -1.427 121.232 122.820 -0.268 0.000 2.331 106 A HA 0.201 4.216 4.320 -0.508 0.000 0.222 106 A C -1.944 175.226 177.584 -0.691 0.000 2.613 106 A CA 0.476 52.153 52.037 -0.600 0.000 1.791 106 A CB 0.318 18.830 19.000 -0.813 0.000 0.519 106 A HN -0.042 7.979 8.150 -0.214 0.000 0.763 107 G N -1.768 106.830 108.800 -0.336 0.000 2.709 107 G HA2 0.169 4.057 3.960 -0.120 0.000 0.197 107 G HA3 0.169 4.053 3.960 -0.126 0.000 0.197 107 G C -0.459 174.355 174.900 -0.143 0.000 1.111 107 G CA 0.263 45.257 45.100 -0.178 0.000 0.716 107 G HN -0.093 8.038 8.290 -0.264 0.000 0.754 108 K N -2.208 118.098 120.400 -0.157 0.000 2.152 108 K HA 0.585 4.826 4.320 -0.132 0.000 0.257 108 K C -1.946 174.587 176.600 -0.112 0.000 0.961 108 K CA -1.193 55.028 56.287 -0.109 0.000 0.816 108 K CB 2.653 35.145 32.500 -0.014 0.000 1.501 108 K HN -0.745 7.410 8.250 -0.159 0.000 0.417 109 V N -1.943 118.021 119.914 0.083 0.000 2.919 109 V HA 0.141 4.509 4.120 0.413 0.000 0.316 109 V C -0.911 175.369 176.094 0.310 0.000 1.077 109 V CA -0.789 61.706 62.300 0.326 0.000 0.977 109 V CB 2.405 34.580 31.823 0.586 0.000 1.039 109 V HN -0.076 8.191 8.190 0.128 0.000 0.441 110 V N -2.073 118.040 119.914 0.332 0.000 3.177 110 V HA 0.368 4.584 4.120 0.159 0.000 0.219 110 V C -0.641 175.533 176.094 0.133 0.000 1.344 110 V CA -0.134 62.280 62.300 0.189 0.000 1.324 110 V CB 1.427 33.342 31.823 0.154 0.000 1.165 110 V HN 0.185 8.657 8.190 0.470 0.000 0.510 111 S N 0.225 116.012 115.700 0.146 0.000 2.599 111 S HA 0.623 5.360 4.470 0.031 -0.249 0.294 111 S C -1.966 172.688 174.600 0.091 0.000 1.094 111 S CA -1.005 57.239 58.200 0.073 0.000 0.931 111 S CB 3.619 66.849 63.200 0.051 0.000 1.093 111 S HN 0.163 8.483 8.310 0.196 0.107 0.488 112 M N -0.493 119.116 119.600 0.016 0.000 2.465 112 M HA 0.249 4.815 4.480 0.028 -0.069 0.284 112 M C -2.734 173.534 176.300 -0.053 0.000 1.212 112 M CA 0.406 55.690 55.300 -0.026 0.000 0.910 112 M CB 4.310 36.834 32.600 -0.127 0.000 1.725 112 M HN 0.539 8.821 8.290 -0.013 0.000 0.477 113 R N 0.466 120.940 120.500 -0.043 0.000 2.939 113 R HA 0.351 4.650 4.340 -0.068 0.000 0.254 113 R C -2.456 173.798 176.300 -0.076 0.000 1.123 113 R CA -2.342 53.725 56.100 -0.056 0.000 1.020 113 R CB 4.766 35.005 30.300 -0.102 0.000 1.206 113 R HN 0.571 8.701 8.270 -0.021 0.128 0.491 114 A N -1.226 121.558 122.820 -0.060 0.000 2.549 114 A HA 0.855 5.232 4.320 -0.107 -0.121 0.297 114 A C -2.352 175.269 177.584 0.061 0.000 1.061 114 A CA -0.952 51.062 52.037 -0.039 0.000 0.690 114 A CB 3.176 22.147 19.000 -0.048 0.000 1.287 114 A HN 0.237 8.355 8.150 -0.054 0.000 0.402 115 L N 0.916 122.212 121.223 0.122 0.000 2.445 115 L HA 0.536 4.930 4.340 0.090 0.000 0.262 115 L C -2.328 174.745 176.870 0.338 0.000 0.974 115 L CA 0.102 55.029 54.840 0.146 0.000 0.822 115 L CB 3.820 45.893 42.059 0.023 0.000 1.339 115 L HN 1.059 9.218 8.230 0.062 0.108 0.409 116 F N 0.544 120.447 119.950 -0.080 0.000 4.047 116 F HA 0.152 4.634 4.527 -0.075 0.000 0.308 116 F C -2.273 173.492 175.800 -0.059 0.000 0.906 116 F CA -0.082 57.872 58.000 -0.076 0.000 0.781 116 F CB 0.369 39.314 39.000 -0.091 0.000 1.828 116 F HN -0.069 8.131 8.300 -0.166 0.000 0.440 117 G N -1.509 107.144 108.800 -0.245 0.000 2.315 117 G HA2 -0.100 3.458 3.960 -0.671 0.000 0.294 117 G HA3 -0.100 3.696 3.960 -0.273 0.000 0.294 117 G C -1.688 173.209 174.900 -0.005 0.000 1.300 117 G CA -0.140 44.758 45.100 -0.336 0.000 0.843 117 G HN 0.023 8.546 8.290 0.389 0.000 0.527 118 E N -1.190 118.993 120.200 -0.029 0.000 2.472 118 E HA -0.197 4.205 4.350 0.087 0.000 0.200 118 E C 0.712 177.323 176.600 0.018 0.000 1.046 118 E CA 1.580 57.999 56.400 0.033 0.000 0.871 118 E CB -0.029 29.680 29.700 0.014 0.000 0.806 118 E HN 0.144 8.450 8.360 -0.090 0.000 0.533 119 K N -2.626 117.770 120.400 -0.005 0.000 2.284 119 K HA -0.005 4.298 4.320 -0.028 0.000 0.198 119 K C 0.737 177.329 176.600 -0.014 0.000 1.048 119 K CA 0.969 57.244 56.287 -0.020 0.000 0.987 119 K CB 0.166 32.647 32.500 -0.032 0.000 0.800 119 K HN -0.240 7.914 8.250 -0.023 0.083 0.486 120 N N -1.466 117.250 118.700 0.026 0.000 2.370 120 N HA 0.021 4.767 4.740 0.011 0.000 0.198 120 N C -0.773 174.774 175.510 0.062 0.000 1.156 120 N CA -0.164 52.911 53.050 0.042 0.000 0.839 120 N CB 0.373 38.910 38.487 0.083 0.000 0.989 120 N HN -0.565 7.733 8.380 0.041 0.107 0.468 121 I N -2.259 118.348 120.570 0.062 0.000 3.653 121 I HA -0.041 4.202 4.170 0.122 0.000 0.268 121 I C -0.021 176.138 176.117 0.071 0.000 1.287 121 I CA -0.684 60.678 61.300 0.103 0.000 0.839 121 I CB 0.900 38.977 38.000 0.129 0.000 1.644 121 I HN -0.949 7.186 8.210 0.042 0.101 0.767 122 H N -0.323 118.799 119.070 0.086 0.000 3.198 122 H HA 0.140 4.724 4.556 0.047 0.000 0.317 122 H C -1.832 173.540 175.328 0.073 0.000 1.178 122 H CA -0.177 55.906 56.048 0.058 0.000 1.609 122 H CB 2.417 32.196 29.762 0.028 0.000 1.819 122 H HN -0.011 8.410 8.280 0.234 0.000 0.533 123 A N 4.431 127.339 122.820 0.146 0.000 2.342 123 A HA 0.293 4.733 4.320 0.201 0.000 0.323 123 A C -1.102 176.553 177.584 0.117 0.000 1.125 123 A CA -0.373 51.761 52.037 0.163 0.000 0.785 123 A CB 1.489 20.584 19.000 0.158 0.000 1.221 123 A HN 0.262 8.435 8.150 0.038 0.000 0.463 124 G N 1.156 110.021 108.800 0.109 0.000 2.403 124 G HA2 -0.160 3.833 3.960 0.054 0.000 0.223 124 G HA3 -0.160 3.848 3.960 0.079 0.000 0.223 124 G C -1.869 173.065 174.900 0.056 0.000 1.287 124 G CA 0.065 45.209 45.100 0.073 0.000 0.982 124 G HN 0.143 8.506 8.290 0.122 0.000 0.471 125 A N 0.000 122.846 122.820 0.043 0.000 2.254 125 A HA 0.000 4.331 4.320 0.018 0.000 0.244 125 A CA 0.000 52.050 52.037 0.023 0.000 0.836 125 A CB 0.000 19.010 19.000 0.017 0.000 0.831 125 A HN 0.000 8.179 8.150 0.048 0.000 0.486