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 1tt8_1_A DATA FIRST_RESID 1 DATA SEQUENCE SHPALTQLRA LRYSKEIPAL DPQLLDWLLL EDSMTKRFEQ QGKTVSVTMI DATA SEQUENCE REGFVEQNEI PEELPLLPKE SRYWLREILL SADGEPWLAG RTVVPVSTLS DATA SEQUENCE GPELALQKLG KTPLGRYLFT SSTLTRDFIE IGRDAGLWGR RSRLRLSGKP DATA SEQUENCE LLLTELFLPA SPLY 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 S HA 0.000 4.487 4.470 0.028 0.000 0.327 1 S C 0.000 174.641 174.600 0.068 0.000 1.055 1 S CA 0.000 58.223 58.200 0.039 0.000 1.107 1 S CB 0.000 63.223 63.200 0.038 0.000 0.593 2 H N 4.796 123.864 119.070 -0.003 0.000 2.481 2 H HA 0.491 5.048 4.556 0.001 0.000 0.339 2 H C -1.302 174.028 175.328 0.005 0.000 1.131 2 H CA -2.143 53.906 56.048 0.002 0.000 1.301 2 H CB 1.456 31.221 29.762 0.005 0.000 1.476 2 H HN -0.035 8.353 8.280 0.180 0.000 0.529 3 P HA -0.268 4.106 4.420 -0.076 0.000 0.219 3 P C -0.008 177.311 177.300 0.032 0.000 1.146 3 P CA 2.068 65.089 63.100 -0.130 0.000 0.808 3 P CB 0.145 31.716 31.700 -0.215 0.000 0.779 4 A N -2.407 120.541 122.820 0.213 0.000 1.933 4 A HA -0.179 4.227 4.320 0.144 0.000 0.218 4 A C 1.688 179.364 177.584 0.154 0.000 1.175 4 A CA 2.895 55.066 52.037 0.223 0.000 0.628 4 A CB -0.547 18.618 19.000 0.275 0.000 0.814 4 A HN -0.521 7.812 8.150 0.347 0.025 0.444 5 L N -2.909 118.413 121.223 0.166 0.000 2.109 5 L HA -0.263 4.130 4.340 0.088 0.000 0.207 5 L C 2.459 179.375 176.870 0.076 0.000 1.086 5 L CA 2.621 57.520 54.840 0.099 0.000 0.760 5 L CB -1.228 40.880 42.059 0.082 0.000 0.910 5 L HN -0.369 8.006 8.230 0.242 0.000 0.437 6 T N 1.428 116.020 114.554 0.063 0.000 2.746 6 T HA -0.495 3.877 4.350 0.036 0.000 0.267 6 T C 1.702 176.427 174.700 0.041 0.000 1.039 6 T CA 5.185 67.308 62.100 0.038 0.000 1.142 6 T CB -0.286 68.590 68.868 0.013 0.000 0.866 6 T HN -0.431 7.850 8.240 0.070 0.000 0.444 7 Q N 1.462 121.287 119.800 0.043 0.000 2.050 7 Q HA -0.307 4.044 4.340 0.018 0.000 0.202 7 Q C 2.056 178.093 176.000 0.061 0.000 0.980 7 Q CA 3.028 58.853 55.803 0.036 0.000 0.840 7 Q CB -0.005 28.752 28.738 0.032 0.000 0.898 7 Q HN -0.496 7.803 8.270 0.047 0.000 0.424 8 L N -0.551 120.731 121.223 0.098 0.000 2.021 8 L HA -0.374 4.075 4.340 0.182 0.000 0.215 8 L C 2.436 179.435 176.870 0.215 0.000 1.074 8 L CA 3.127 58.063 54.840 0.160 0.000 0.760 8 L CB -0.198 41.943 42.059 0.136 0.000 0.889 8 L HN -0.196 8.090 8.230 0.093 0.000 0.433 9 R N -3.957 116.631 120.500 0.146 0.000 2.148 9 R HA -0.314 4.138 4.340 0.188 0.000 0.227 9 R C 0.710 177.106 176.300 0.161 0.000 1.103 9 R CA 2.678 58.870 56.100 0.153 0.000 0.983 9 R CB 0.020 30.369 30.300 0.082 0.000 0.874 9 R HN -0.329 7.993 8.270 0.108 0.014 0.451 10 A N -3.981 118.893 122.820 0.091 0.000 2.308 10 A HA 0.098 4.450 4.320 0.052 0.000 0.217 10 A C 0.117 177.684 177.584 -0.028 0.000 1.216 10 A CA -0.410 51.650 52.037 0.040 0.000 0.864 10 A CB 0.491 19.498 19.000 0.012 0.000 0.902 10 A HN -0.779 7.380 8.150 0.079 0.038 0.499 11 L N -0.354 120.810 121.223 -0.097 0.000 2.529 11 L HA -0.219 3.969 4.340 -0.253 0.000 0.287 11 L C -0.196 176.435 176.870 -0.399 0.000 1.241 11 L CA 0.867 55.489 54.840 -0.363 0.000 0.857 11 L CB 0.535 42.139 42.059 -0.758 0.000 1.113 11 L HN -0.845 7.375 8.230 -0.017 0.000 0.504 12 R N 3.454 123.764 120.500 -0.317 0.000 2.296 12 R HA 0.119 4.410 4.340 -0.082 0.000 0.327 12 R C -0.905 175.285 176.300 -0.184 0.000 1.137 12 R CA -1.884 54.119 56.100 -0.162 0.000 1.020 12 R CB -1.999 28.256 30.300 -0.076 0.000 1.110 12 R HN 0.547 8.647 8.270 -0.284 0.000 0.499 13 Y N 5.236 125.576 120.300 0.067 0.000 2.309 13 Y HA -0.062 4.738 4.550 0.110 -0.184 0.327 13 Y C 0.191 176.127 175.900 0.061 0.000 1.172 13 Y CA 0.593 58.745 58.100 0.087 0.000 1.280 13 Y CB 1.274 39.794 38.460 0.101 0.000 1.234 13 Y HN -0.395 7.939 8.280 0.089 0.000 0.512 14 S N -1.421 114.419 115.700 0.234 0.000 2.656 14 S HA 0.363 4.895 4.470 0.103 0.000 0.273 14 S C 0.120 174.799 174.600 0.132 0.000 1.168 14 S CA -1.525 56.754 58.200 0.132 0.000 0.817 14 S CB 3.188 66.438 63.200 0.084 0.000 1.146 14 S HN 0.162 8.635 8.310 0.271 0.000 0.475 15 K N 0.348 120.791 120.400 0.073 0.000 2.525 15 K HA 0.026 4.561 4.320 0.112 -0.147 0.192 15 K C -0.057 176.589 176.600 0.078 0.000 1.029 15 K CA 0.192 56.525 56.287 0.077 0.000 1.029 15 K CB -0.013 32.506 32.500 0.031 0.000 0.814 15 K HN 0.356 8.631 8.250 0.041 0.000 0.503 16 E N 0.289 120.537 120.200 0.079 0.000 2.265 16 E HA -0.176 4.209 4.350 0.057 0.000 0.272 16 E C -0.710 175.940 176.600 0.083 0.000 1.067 16 E CA -0.058 56.385 56.400 0.072 0.000 0.900 16 E CB -0.141 29.603 29.700 0.072 0.000 1.017 16 E HN -0.816 7.522 8.360 0.081 0.071 0.431 17 I N 7.602 128.205 120.570 0.055 0.000 2.297 17 I HA 0.182 4.368 4.170 0.027 0.000 0.291 17 I C -1.747 174.376 176.117 0.010 0.000 1.033 17 I CA -2.641 58.673 61.300 0.024 0.000 1.253 17 I CB 0.285 38.289 38.000 0.007 0.000 1.396 17 I HN 0.018 8.256 8.210 0.047 0.000 0.476 18 P HA 0.035 4.485 4.420 0.051 0.000 0.272 18 P C -0.698 176.591 177.300 -0.019 0.000 1.240 18 P CA -0.940 62.175 63.100 0.025 0.000 0.791 18 P CB 0.845 32.598 31.700 0.088 0.000 0.978 19 A N 1.137 123.963 122.820 0.010 0.000 2.981 19 A HA 0.011 4.322 4.320 -0.016 0.000 0.280 19 A C -0.566 177.012 177.584 -0.010 0.000 1.743 19 A CA -0.150 51.885 52.037 -0.003 0.000 1.430 19 A CB -1.449 17.558 19.000 0.012 0.000 1.085 19 A HN 0.163 8.332 8.150 0.033 0.000 0.597 20 L N 1.343 122.534 121.223 -0.054 0.000 2.400 20 L HA 0.145 4.468 4.340 -0.028 0.000 0.264 20 L C -0.244 176.593 176.870 -0.055 0.000 1.061 20 L CA -1.154 53.644 54.840 -0.071 0.000 0.799 20 L CB 1.186 43.126 42.059 -0.198 0.000 1.240 20 L HN -0.637 7.513 8.230 -0.075 0.035 0.461 21 D N 0.761 121.137 120.400 -0.040 0.000 2.571 21 D HA -0.071 4.557 4.640 -0.019 0.000 0.231 21 D C 0.036 176.308 176.300 -0.046 0.000 1.133 21 D CA -0.819 53.164 54.000 -0.029 0.000 0.862 21 D CB 1.150 41.942 40.800 -0.012 0.000 1.179 21 D HN 0.043 8.395 8.370 -0.031 0.000 0.474 22 P HA -0.294 4.092 4.420 -0.056 0.000 0.216 22 P C 0.996 178.262 177.300 -0.058 0.000 1.150 22 P CA 2.232 65.302 63.100 -0.050 0.000 0.843 22 P CB 0.423 32.099 31.700 -0.041 0.000 0.787 23 Q N -2.580 117.196 119.800 -0.040 0.000 2.119 23 Q HA -0.318 3.967 4.340 -0.093 0.000 0.201 23 Q C 2.140 178.157 176.000 0.028 0.000 0.972 23 Q CA 3.248 59.029 55.803 -0.037 0.000 0.847 23 Q CB -0.150 28.593 28.738 0.008 0.000 0.903 23 Q HN 0.101 8.695 8.270 -0.028 -0.340 0.433 24 L N -0.026 121.208 121.223 0.019 0.000 2.093 24 L HA -0.241 4.166 4.340 0.112 0.000 0.208 24 L C 1.343 178.142 176.870 -0.118 0.000 1.085 24 L CA 2.654 57.474 54.840 -0.033 0.000 0.755 24 L CB -0.525 41.428 42.059 -0.177 0.000 0.904 24 L HN -0.757 7.467 8.230 -0.010 0.000 0.435 25 L N -0.974 120.171 121.223 -0.129 0.000 2.042 25 L HA -0.536 3.704 4.340 -0.166 0.000 0.210 25 L C 2.096 178.912 176.870 -0.091 0.000 1.076 25 L CA 3.673 58.438 54.840 -0.127 0.000 0.749 25 L CB -0.860 41.139 42.059 -0.099 0.000 0.893 25 L HN 0.084 8.245 8.230 -0.114 0.000 0.432 26 D N -0.968 119.373 120.400 -0.099 0.000 2.144 26 D HA -0.238 4.334 4.640 -0.112 0.000 0.200 26 D C 2.365 178.585 176.300 -0.134 0.000 0.978 26 D CA 3.270 57.186 54.000 -0.140 0.000 0.833 26 D CB -0.502 40.174 40.800 -0.207 0.000 0.961 26 D HN -0.329 7.883 8.370 -0.097 0.100 0.470 27 W N -0.323 120.885 121.300 -0.155 0.000 2.353 27 W HA -0.408 4.192 4.660 -0.100 0.000 0.319 27 W C 2.933 179.342 176.519 -0.182 0.000 1.207 27 W CA 2.998 60.239 57.345 -0.174 0.000 1.291 27 W CB 0.070 29.350 29.460 -0.299 0.000 1.159 27 W HN -0.610 7.569 8.180 -0.001 0.000 0.478 28 L N -2.388 118.830 121.223 -0.008 0.000 2.131 28 L HA -0.355 3.978 4.340 -0.012 0.000 0.210 28 L C 2.093 178.982 176.870 0.032 0.000 1.092 28 L CA 3.092 57.905 54.840 -0.045 0.000 0.759 28 L CB -0.185 41.762 42.059 -0.186 0.000 0.903 28 L HN -0.035 8.166 8.230 -0.049 0.000 0.435 29 L N -5.288 115.936 121.223 0.001 0.000 2.558 29 L HA 0.036 4.388 4.340 0.019 0.000 0.225 29 L C -0.334 176.542 176.870 0.009 0.000 1.128 29 L CA -0.600 54.242 54.840 0.004 0.000 0.868 29 L CB -0.209 41.837 42.059 -0.021 0.000 1.006 29 L HN 0.013 8.204 8.230 -0.022 0.025 0.454 30 L N 1.937 123.172 121.223 0.019 0.000 2.640 30 L HA -0.283 4.043 4.340 -0.023 0.000 0.280 30 L C -0.449 176.430 176.870 0.015 0.000 1.229 30 L CA 1.194 56.038 54.840 0.006 0.000 0.919 30 L CB 0.450 42.524 42.059 0.026 0.000 1.168 30 L HN -0.909 7.286 8.230 0.035 0.056 0.496 31 E N 6.654 126.852 120.200 -0.002 0.000 2.232 31 E HA -0.002 4.344 4.350 -0.006 0.000 0.296 31 E C -1.488 175.114 176.600 0.004 0.000 1.372 31 E CA -0.153 56.244 56.400 -0.005 0.000 1.527 31 E CB -1.153 28.539 29.700 -0.013 0.000 1.424 31 E HN 0.365 8.718 8.360 -0.011 0.000 0.485 32 D N -1.896 118.514 120.400 0.016 0.000 2.710 32 D HA 0.083 4.742 4.640 0.032 0.000 0.276 32 D C -1.964 174.358 176.300 0.036 0.000 1.267 32 D CA -0.691 53.329 54.000 0.033 0.000 0.772 32 D CB 3.166 43.993 40.800 0.045 0.000 1.299 32 D HN -0.603 7.694 8.370 0.021 0.086 0.421 33 S N -1.145 114.583 115.700 0.046 0.000 2.617 33 S HA 0.016 4.494 4.470 0.013 0.000 0.255 33 S C 0.811 175.405 174.600 -0.010 0.000 1.318 33 S CA 0.968 59.183 58.200 0.025 0.000 0.978 33 S CB 1.257 64.488 63.200 0.052 0.000 0.961 33 S HN 0.101 8.449 8.310 0.064 0.000 0.582 34 M N -2.083 117.444 119.600 -0.121 0.000 2.561 34 M HA 0.246 4.612 4.480 -0.190 0.000 0.238 34 M C 1.280 177.394 176.300 -0.310 0.000 1.131 34 M CA -0.318 54.770 55.300 -0.353 0.000 1.046 34 M CB -0.669 31.351 32.600 -0.966 0.000 1.532 34 M HN 0.680 8.895 8.290 -0.125 0.000 0.497 35 T N 2.963 117.472 114.554 -0.074 0.000 2.622 35 T HA -0.463 3.928 4.350 0.068 0.000 0.266 35 T C 1.631 176.353 174.700 0.036 0.000 1.047 35 T CA 5.101 67.219 62.100 0.031 0.000 1.159 35 T CB -0.309 68.625 68.868 0.110 0.000 0.863 35 T HN -0.544 7.614 8.240 -0.024 0.067 0.422 36 K N -1.929 118.465 120.400 -0.012 0.000 2.103 36 K HA -0.202 4.073 4.320 -0.076 0.000 0.204 36 K C 2.076 178.713 176.600 0.061 0.000 1.052 36 K CA 2.523 58.785 56.287 -0.041 0.000 0.945 36 K CB -0.566 31.870 32.500 -0.105 0.000 0.722 36 K HN 0.312 8.563 8.250 0.002 0.000 0.443 37 R N -1.063 119.492 120.500 0.091 0.000 2.092 37 R HA -0.291 4.101 4.340 0.086 0.000 0.231 37 R C 2.138 178.733 176.300 0.492 0.000 1.119 37 R CA 3.191 59.390 56.100 0.166 0.000 0.970 37 R CB -0.479 29.865 30.300 0.073 0.000 0.864 37 R HN -0.089 8.213 8.270 0.052 0.000 0.440 38 F N -2.925 117.255 119.950 0.383 0.000 2.146 38 F HA -0.186 4.749 4.527 0.681 0.000 0.298 38 F C 2.876 178.821 175.800 0.241 0.000 1.096 38 F CA 0.573 58.846 58.000 0.455 0.000 1.275 38 F CB -0.636 38.606 39.000 0.403 0.000 1.008 38 F HN -0.068 8.497 8.300 0.442 0.000 0.480 39 E N 0.272 120.648 120.200 0.294 0.000 2.118 39 E HA -0.319 4.288 4.350 0.093 -0.201 0.195 39 E C 2.682 179.359 176.600 0.129 0.000 0.992 39 E CA 2.783 59.261 56.400 0.131 0.000 0.804 39 E CB -0.378 29.343 29.700 0.035 0.000 0.741 39 E HN -0.402 8.125 8.360 0.279 0.000 0.458 40 Q N -1.769 118.126 119.800 0.158 0.000 2.500 40 Q HA -0.208 4.182 4.340 0.082 0.000 0.213 40 Q C 1.615 177.718 176.000 0.171 0.000 0.974 40 Q CA 1.853 57.730 55.803 0.124 0.000 0.918 40 Q CB -0.454 28.334 28.738 0.083 0.000 0.980 40 Q HN -0.484 7.787 8.270 0.184 0.110 0.505 41 Q N -2.305 117.653 119.800 0.264 0.000 2.482 41 Q HA -0.037 4.454 4.340 0.251 0.000 0.209 41 Q C 0.356 176.466 176.000 0.183 0.000 0.961 41 Q CA -0.305 55.667 55.803 0.281 0.000 0.945 41 Q CB -0.065 28.954 28.738 0.470 0.000 1.012 41 Q HN -0.554 7.726 8.270 0.317 0.180 0.515 42 G N -0.190 108.682 108.800 0.121 0.000 2.255 42 G HA2 -0.405 3.587 3.960 0.053 0.000 0.239 42 G HA3 -0.405 3.598 3.960 0.071 0.000 0.239 42 G C -1.311 173.611 174.900 0.036 0.000 1.083 42 G CA 0.074 45.215 45.100 0.069 0.000 0.826 42 G HN -0.209 7.964 8.290 0.124 0.192 0.493 43 K N -0.762 119.646 120.400 0.014 0.000 2.469 43 K HA 0.355 4.749 4.320 -0.072 -0.118 0.254 43 K C -0.814 175.747 176.600 -0.066 0.000 0.939 43 K CA -2.087 54.160 56.287 -0.067 0.000 0.812 43 K CB 3.280 35.666 32.500 -0.189 0.000 1.301 43 K HN -0.653 7.619 8.250 0.035 0.000 0.433 44 T N 1.037 115.535 114.554 -0.092 0.000 2.780 44 T HA 0.194 4.511 4.350 -0.055 0.000 0.294 44 T C -0.578 174.058 174.700 -0.105 0.000 0.949 44 T CA -0.520 61.534 62.100 -0.077 0.000 1.074 44 T CB 0.741 69.571 68.868 -0.063 0.000 0.910 44 T HN 0.574 9.111 8.240 -0.103 -0.360 0.501 45 V N 6.916 126.793 119.914 -0.061 0.000 2.427 45 V HA 0.743 5.044 4.120 -0.093 -0.236 0.286 45 V C -0.082 176.000 176.094 -0.019 0.000 1.034 45 V CA -1.848 60.428 62.300 -0.040 0.000 0.893 45 V CB 1.629 33.479 31.823 0.044 0.000 0.982 45 V HN 0.377 8.542 8.190 -0.042 0.000 0.452 46 S N 4.404 120.089 115.700 -0.026 0.000 2.627 46 S HA 0.331 4.805 4.470 0.005 0.000 0.283 46 S C -1.788 172.816 174.600 0.006 0.000 1.127 46 S CA -1.754 56.440 58.200 -0.010 0.000 0.863 46 S CB 3.049 66.231 63.200 -0.031 0.000 1.121 46 S HN 0.471 8.753 8.310 -0.046 0.000 0.479 47 V N 1.809 121.732 119.914 0.014 0.000 2.435 47 V HA 0.493 4.776 4.120 0.022 -0.149 0.290 47 V C 0.282 176.377 176.094 0.002 0.000 1.030 47 V CA -1.355 60.956 62.300 0.018 0.000 0.881 47 V CB 1.555 33.399 31.823 0.034 0.000 0.983 47 V HN 0.532 8.730 8.190 0.014 0.000 0.445 48 T N 10.672 125.220 114.554 -0.009 0.000 2.756 48 T HA 0.177 4.519 4.350 -0.014 0.000 0.290 48 T C -1.634 173.054 174.700 -0.019 0.000 0.985 48 T CA -0.510 61.577 62.100 -0.021 0.000 0.955 48 T CB 1.182 70.023 68.868 -0.045 0.000 0.930 48 T HN 0.685 8.919 8.240 -0.010 0.000 0.451 49 M N 8.965 128.561 119.600 -0.008 0.000 2.143 49 M HA -0.069 4.410 4.480 -0.003 0.000 0.348 49 M C -1.486 174.805 176.300 -0.015 0.000 1.375 49 M CA -0.625 54.672 55.300 -0.004 0.000 1.124 49 M CB -0.138 32.468 32.600 0.010 0.000 1.669 49 M HN 0.710 8.998 8.290 -0.004 0.000 0.469 50 I N 5.793 126.349 120.570 -0.024 0.000 2.628 50 I HA 0.108 4.273 4.170 -0.009 0.000 0.255 50 I C -0.121 175.981 176.117 -0.024 0.000 1.119 50 I CA 0.699 61.989 61.300 -0.018 0.000 1.448 50 I CB 0.660 38.650 38.000 -0.017 0.000 1.133 50 I HN 0.471 8.665 8.210 -0.025 0.000 0.438 51 R N -3.130 117.340 120.500 -0.050 0.000 2.594 51 R HA 0.260 4.555 4.340 -0.075 0.000 0.265 51 R C -2.985 173.224 176.300 -0.152 0.000 1.070 51 R CA -0.665 55.382 56.100 -0.088 0.000 0.909 51 R CB 3.371 33.619 30.300 -0.088 0.000 1.243 51 R HN -0.443 7.797 8.270 -0.050 0.000 0.455 52 E N 2.232 122.299 120.200 -0.222 0.000 2.335 52 E HA 1.052 5.332 4.350 -0.564 -0.268 0.280 52 E C -1.610 174.580 176.600 -0.685 0.000 0.918 52 E CA -1.398 54.732 56.400 -0.451 0.000 0.765 52 E CB 3.511 33.090 29.700 -0.201 0.000 1.218 52 E HN 0.286 8.538 8.360 -0.180 0.000 0.425 53 G N 0.434 108.408 108.800 -1.378 0.000 2.316 53 G HA2 -0.010 3.113 3.960 -1.395 0.000 0.296 53 G HA3 -0.010 3.592 3.960 -0.597 0.000 0.296 53 G C -2.996 171.258 174.900 -1.078 0.000 1.399 53 G CA 0.200 44.572 45.100 -1.214 0.000 0.833 53 G HN -0.084 7.179 8.290 -1.712 0.000 0.565 54 F N -0.104 119.708 119.950 -0.229 0.000 2.429 54 F HA 0.717 5.494 4.527 0.067 -0.209 0.348 54 F C 0.936 176.726 175.800 -0.017 0.000 1.109 54 F CA 0.678 58.691 58.000 0.022 0.000 1.232 54 F CB 1.605 40.709 39.000 0.173 0.000 1.157 54 F HN 0.045 8.304 8.300 -0.068 0.000 0.564 55 V N -4.035 116.027 119.914 0.247 0.000 3.130 55 V HA 0.581 4.778 4.120 0.128 0.000 0.310 55 V C -1.967 174.273 176.094 0.243 0.000 1.158 55 V CA -3.111 59.287 62.300 0.162 0.000 1.029 55 V CB 3.596 35.455 31.823 0.059 0.000 1.057 55 V HN 0.829 9.221 8.190 0.337 0.000 0.436 56 E N -0.757 119.545 120.200 0.170 0.000 2.267 56 E HA 0.317 4.967 4.350 0.254 -0.148 0.258 56 E C 1.592 178.287 176.600 0.158 0.000 1.074 56 E CA -1.668 54.845 56.400 0.189 0.000 0.915 56 E CB 1.766 31.532 29.700 0.109 0.000 1.186 56 E HN 0.298 8.728 8.360 0.117 0.000 0.439 57 Q N 0.308 120.206 119.800 0.164 0.000 2.181 57 Q HA -0.424 3.885 4.340 -0.051 0.000 0.205 57 Q C 1.370 177.363 176.000 -0.012 0.000 0.980 57 Q CA 4.239 60.072 55.803 0.050 0.000 0.862 57 Q CB -0.132 28.660 28.738 0.090 0.000 0.905 57 Q HN 0.814 9.201 8.270 0.194 0.000 0.429 58 N N -3.970 114.741 118.700 0.018 0.000 2.573 58 N HA -0.233 4.506 4.740 -0.002 0.000 0.187 58 N C 1.000 176.503 175.510 -0.011 0.000 1.107 58 N CA 1.490 54.542 53.050 0.003 0.000 0.918 58 N CB -1.413 37.083 38.487 0.015 0.000 0.966 58 N HN 0.142 8.516 8.380 0.041 0.031 0.448 59 E N -2.217 117.971 120.200 -0.019 0.000 2.481 59 E HA 0.158 4.493 4.350 -0.024 0.000 0.198 59 E C -0.796 175.766 176.600 -0.063 0.000 1.027 59 E CA -0.093 56.289 56.400 -0.031 0.000 0.900 59 E CB 1.435 31.123 29.700 -0.021 0.000 0.993 59 E HN -0.496 7.802 8.360 -0.011 0.055 0.482 60 I N -7.321 113.187 120.570 -0.102 0.000 2.998 60 I HA 0.864 4.969 4.170 -0.107 0.000 0.338 60 I C -2.859 173.190 176.117 -0.114 0.000 1.413 60 I CA -3.141 58.072 61.300 -0.144 0.000 0.880 60 I CB 0.459 38.286 38.000 -0.288 0.000 2.051 60 I HN -0.478 7.508 8.210 -0.100 0.164 0.561 61 P HA -0.172 4.222 4.420 -0.043 0.000 0.218 61 P C 0.719 178.004 177.300 -0.026 0.000 1.149 61 P CA 2.664 65.741 63.100 -0.038 0.000 0.817 61 P CB 0.126 31.816 31.700 -0.017 0.000 0.785 62 E N -0.890 119.300 120.200 -0.017 0.000 2.072 62 E HA -0.215 4.148 4.350 0.022 0.000 0.190 62 E C 0.853 177.448 176.600 -0.009 0.000 0.982 62 E CA 2.406 58.810 56.400 0.007 0.000 0.803 62 E CB -1.116 28.603 29.700 0.032 0.000 0.755 62 E HN 0.160 8.488 8.360 -0.022 0.020 0.453 63 E N -1.243 118.929 120.200 -0.046 0.000 2.250 63 E HA -0.157 4.187 4.350 -0.011 0.000 0.192 63 E C 1.745 178.307 176.600 -0.063 0.000 0.986 63 E CA 1.946 58.317 56.400 -0.050 0.000 0.849 63 E CB -0.220 29.429 29.700 -0.084 0.000 0.797 63 E HN -0.486 7.835 8.360 -0.065 0.000 0.482 64 L N 2.103 123.262 121.223 -0.106 0.000 2.042 64 L HA -0.140 4.110 4.340 -0.151 0.000 0.210 64 L C -1.823 175.039 176.870 -0.014 0.000 1.076 64 L CA 5.059 59.840 54.840 -0.099 0.000 0.749 64 L CB -2.034 39.965 42.059 -0.100 0.000 0.893 64 L HN 0.016 8.180 8.230 -0.111 0.000 0.432 65 P HA -0.130 4.301 4.420 0.018 0.000 0.222 65 P C 0.980 178.302 177.300 0.038 0.000 1.147 65 P CA 2.493 65.603 63.100 0.017 0.000 0.790 65 P CB -0.328 31.376 31.700 0.008 0.000 0.780 66 L N -5.085 116.174 121.223 0.059 0.000 2.640 66 L HA 0.072 4.487 4.340 0.126 0.000 0.230 66 L C -1.110 175.837 176.870 0.128 0.000 1.123 66 L CA -0.521 54.394 54.840 0.124 0.000 0.900 66 L CB 0.364 42.544 42.059 0.202 0.000 1.146 66 L HN -0.385 7.685 8.230 0.042 0.185 0.484 67 L N -2.186 119.096 121.223 0.099 0.000 2.327 67 L HA 0.420 4.834 4.340 0.124 0.000 0.258 67 L C -2.474 174.481 176.870 0.142 0.000 1.024 67 L CA -3.070 51.848 54.840 0.129 0.000 0.825 67 L CB 1.961 44.116 42.059 0.159 0.000 1.386 67 L HN -0.688 7.527 8.230 0.078 0.062 0.417 68 P HA -0.052 4.429 4.420 0.102 0.000 0.267 68 P C -1.541 175.883 177.300 0.206 0.000 1.200 68 P CA -0.407 62.773 63.100 0.133 0.000 0.772 68 P CB 0.277 32.031 31.700 0.091 0.000 0.855 69 K N 2.856 123.347 120.400 0.152 0.000 2.267 69 K HA 0.396 4.877 4.320 0.268 0.000 0.282 69 K C -0.060 176.616 176.600 0.125 0.000 1.078 69 K CA -0.731 55.661 56.287 0.175 0.000 0.903 69 K CB -1.091 31.474 32.500 0.108 0.000 1.111 69 K HN 0.257 8.573 8.250 0.109 0.000 0.475 70 E N 4.941 125.226 120.200 0.142 0.000 2.456 70 E HA 0.293 4.645 4.350 0.003 0.000 0.278 70 E C -1.158 175.426 176.600 -0.027 0.000 1.034 70 E CA -1.450 54.938 56.400 -0.021 0.000 0.846 70 E CB 1.380 31.001 29.700 -0.132 0.000 1.460 70 E HN 0.032 8.575 8.360 0.305 0.000 0.463 71 S N -2.187 113.463 115.700 -0.083 0.000 2.387 71 S HA -0.116 4.371 4.470 0.028 0.000 0.226 71 S C -0.467 174.113 174.600 -0.033 0.000 1.026 71 S CA 2.485 60.667 58.200 -0.031 0.000 0.972 71 S CB 0.442 63.612 63.200 -0.050 0.000 0.814 71 S HN 0.280 8.526 8.310 -0.106 0.000 0.477 72 R N -3.797 116.577 120.500 -0.209 0.000 2.740 72 R HA 0.780 5.362 4.340 0.103 -0.180 0.273 72 R C -1.539 174.542 176.300 -0.365 0.000 0.998 72 R CA -1.843 54.196 56.100 -0.102 0.000 0.900 72 R CB 3.982 34.227 30.300 -0.090 0.000 1.223 72 R HN -0.634 7.442 8.270 -0.324 0.000 0.466 73 Y N -2.073 118.384 120.300 0.262 0.000 2.524 73 Y HA 0.381 5.252 4.550 0.281 -0.152 0.347 73 Y C -1.565 174.567 175.900 0.386 0.000 1.005 73 Y CA -1.329 56.937 58.100 0.277 0.000 1.025 73 Y CB 4.283 42.828 38.460 0.141 0.000 1.275 73 Y HN 0.334 8.872 8.280 0.430 0.000 0.460 74 W N 2.627 124.068 121.300 0.234 0.000 2.335 74 W HA 0.171 4.835 4.660 -0.226 -0.139 0.306 74 W C -2.256 174.268 176.519 0.008 0.000 1.216 74 W CA -0.193 57.110 57.345 -0.071 0.000 1.237 74 W CB 1.915 31.244 29.460 -0.218 0.000 1.243 74 W HN 0.789 9.301 8.180 0.554 0.000 0.493 75 L N 8.482 129.422 121.223 -0.471 0.000 2.313 75 L HA 0.816 5.252 4.340 -0.155 -0.188 0.283 75 L C -2.527 174.033 176.870 -0.516 0.000 1.013 75 L CA -1.600 53.040 54.840 -0.334 0.000 0.816 75 L CB 3.168 45.096 42.059 -0.218 0.000 1.236 75 L HN 0.577 8.371 8.230 -0.726 0.000 0.419 76 R N 7.044 127.403 120.500 -0.235 0.000 2.502 76 R HA 0.658 5.042 4.340 -0.214 -0.173 0.300 76 R C -1.907 174.356 176.300 -0.062 0.000 0.984 76 R CA -1.407 54.612 56.100 -0.135 0.000 0.882 76 R CB 3.170 33.506 30.300 0.060 0.000 1.180 76 R HN 0.763 8.957 8.270 -0.126 0.000 0.444 77 E N 7.925 128.086 120.200 -0.065 0.000 2.176 77 E HA 1.074 5.636 4.350 -0.024 -0.226 0.267 77 E C -1.076 175.510 176.600 -0.023 0.000 0.893 77 E CA -1.455 54.925 56.400 -0.035 0.000 0.761 77 E CB 3.440 33.120 29.700 -0.033 0.000 1.133 77 E HN 0.520 8.826 8.360 -0.089 0.000 0.409 78 I N -2.148 118.413 120.570 -0.015 0.000 3.074 78 I HA 0.980 5.288 4.170 -0.025 -0.153 0.310 78 I C -2.317 173.780 176.117 -0.034 0.000 1.153 78 I CA -2.285 59.005 61.300 -0.017 0.000 0.993 78 I CB 4.654 42.660 38.000 0.009 0.000 1.237 78 I HN 0.784 8.987 8.210 -0.011 0.000 0.443 79 L N -0.128 121.063 121.223 -0.053 0.000 2.317 79 L HA 0.727 5.216 4.340 -0.032 -0.168 0.281 79 L C -1.477 175.395 176.870 0.004 0.000 1.024 79 L CA -1.372 53.439 54.840 -0.048 0.000 0.810 79 L CB 2.080 44.066 42.059 -0.122 0.000 1.240 79 L HN 0.213 8.409 8.230 -0.057 0.000 0.427 80 L N 4.130 125.387 121.223 0.057 0.000 2.287 80 L HA 0.740 5.289 4.340 0.068 -0.168 0.287 80 L C -1.821 175.100 176.870 0.086 0.000 1.022 80 L CA -1.481 53.420 54.840 0.102 0.000 0.814 80 L CB 3.042 45.217 42.059 0.192 0.000 1.217 80 L HN 0.872 9.145 8.230 0.071 0.000 0.420 81 S N 6.985 122.674 115.700 -0.019 0.000 2.568 81 S HA 0.710 5.220 4.470 -0.203 -0.161 0.302 81 S C -1.829 172.561 174.600 -0.350 0.000 1.082 81 S CA -1.164 56.930 58.200 -0.176 0.000 1.009 81 S CB 3.106 66.225 63.200 -0.135 0.000 1.069 81 S HN 0.611 8.915 8.310 -0.010 0.000 0.500 82 A N 1.133 123.498 122.820 -0.758 0.000 2.311 82 A HA 0.525 4.657 4.320 -0.595 -0.168 0.306 82 A C -0.901 176.318 177.584 -0.608 0.000 1.189 82 A CA -1.692 49.791 52.037 -0.923 0.000 0.791 82 A CB 1.600 19.304 19.000 -2.159 0.000 1.172 82 A HN 0.481 8.111 8.150 -0.866 0.000 0.481 83 D N 4.659 124.860 120.400 -0.331 0.000 2.701 83 D HA -0.448 4.105 4.640 -0.145 0.000 0.235 83 D C 0.502 176.704 176.300 -0.163 0.000 1.155 83 D CA 1.489 55.374 54.000 -0.192 0.000 0.649 83 D CB -1.671 39.041 40.800 -0.146 0.000 1.050 83 D HN 0.756 8.949 8.370 -0.294 0.000 0.425 84 G N -5.899 102.797 108.800 -0.173 0.000 2.179 84 G HA2 -0.481 3.418 3.960 -0.102 0.000 0.260 84 G HA3 -0.481 3.429 3.960 -0.083 0.000 0.260 84 G C -0.855 173.982 174.900 -0.105 0.000 0.977 84 G CA 0.053 45.084 45.100 -0.115 0.000 0.641 84 G HN 0.232 8.373 8.290 -0.202 0.028 0.533 85 E N 1.998 122.098 120.200 -0.168 0.000 2.156 85 E HA 0.405 4.746 4.350 -0.015 0.000 0.279 85 E C -2.173 174.379 176.600 -0.080 0.000 0.965 85 E CA -3.774 52.580 56.400 -0.077 0.000 0.789 85 E CB 1.010 30.708 29.700 -0.004 0.000 1.098 85 E HN -0.512 7.513 8.360 -0.261 0.179 0.397 86 P HA 0.025 4.468 4.420 0.039 0.000 0.271 86 P C -1.791 175.703 177.300 0.323 0.000 1.226 86 P CA 0.020 63.180 63.100 0.099 0.000 0.765 86 P CB 0.204 31.950 31.700 0.075 0.000 0.835 87 W N 0.869 122.157 121.300 -0.019 0.000 2.873 87 W HA 0.253 4.893 4.660 -0.033 0.000 0.282 87 W C -1.302 175.275 176.519 0.097 0.000 1.118 87 W CA -1.070 56.252 57.345 -0.038 0.000 1.480 87 W CB 2.790 32.050 29.460 -0.333 0.000 0.954 87 W HN 0.646 8.988 8.180 0.269 0.000 0.591 88 L N -2.540 118.872 121.223 0.315 0.000 2.506 88 L HA 0.832 5.420 4.340 0.094 -0.192 0.257 88 L C -3.251 173.660 176.870 0.069 0.000 0.964 88 L CA -1.006 53.929 54.840 0.157 0.000 0.836 88 L CB 4.252 46.425 42.059 0.191 0.000 1.384 88 L HN -0.512 7.884 8.230 0.277 0.000 0.410 89 A N 2.191 125.015 122.820 0.007 0.000 2.304 89 A HA 0.927 5.407 4.320 -0.004 -0.162 0.323 89 A C -1.539 176.029 177.584 -0.027 0.000 1.195 89 A CA -2.038 49.998 52.037 -0.001 0.000 0.826 89 A CB 2.877 21.894 19.000 0.028 0.000 1.184 89 A HN 0.653 8.796 8.150 -0.012 0.000 0.496 90 G N 1.146 109.936 108.800 -0.017 0.000 2.566 90 G HA2 0.766 4.877 3.960 -0.037 0.000 0.311 90 G HA3 0.766 4.715 3.960 -0.019 0.000 0.311 90 G C -3.264 171.631 174.900 -0.009 0.000 1.322 90 G CA -0.872 44.215 45.100 -0.022 0.000 0.969 90 G HN 0.454 8.738 8.290 -0.011 0.000 0.490 91 R N 4.766 125.259 120.500 -0.012 0.000 2.483 91 R HA 0.939 5.482 4.340 -0.014 -0.212 0.303 91 R C -1.592 174.700 176.300 -0.014 0.000 0.987 91 R CA -1.404 54.688 56.100 -0.013 0.000 0.881 91 R CB 3.358 33.653 30.300 -0.009 0.000 1.177 91 R HN 0.731 8.991 8.270 -0.018 0.000 0.451 92 T N 9.847 124.401 114.554 -0.001 0.000 2.829 92 T HA 0.832 5.388 4.350 0.005 -0.203 0.280 92 T C -1.817 172.904 174.700 0.034 0.000 0.999 92 T CA -0.634 61.478 62.100 0.022 0.000 0.983 92 T CB 2.412 71.317 68.868 0.061 0.000 0.968 92 T HN 0.703 8.942 8.240 -0.002 0.000 0.446 93 V N 7.088 127.029 119.914 0.045 0.000 2.443 93 V HA 0.659 5.034 4.120 0.096 -0.197 0.293 93 V C -2.023 174.166 176.094 0.158 0.000 1.021 93 V CA -1.683 60.666 62.300 0.083 0.000 0.848 93 V CB 1.906 33.735 31.823 0.010 0.000 0.998 93 V HN 0.864 9.071 8.190 0.030 0.000 0.424 94 V N 8.085 128.151 119.914 0.253 0.000 2.350 94 V HA 0.491 4.713 4.120 0.170 0.000 0.285 94 V C -2.441 173.833 176.094 0.301 0.000 1.014 94 V CA -4.018 58.422 62.300 0.233 0.000 0.831 94 V CB 1.636 33.577 31.823 0.197 0.000 1.000 94 V HN 0.738 9.104 8.190 0.294 0.000 0.433 95 P HA -0.025 4.270 4.420 -0.209 0.000 0.266 95 P C 0.957 178.263 177.300 0.009 0.000 1.195 95 P CA -0.229 62.886 63.100 0.024 0.000 0.768 95 P CB 0.470 32.188 31.700 0.030 0.000 0.838 96 V N 3.667 123.539 119.914 -0.071 0.000 2.469 96 V HA -0.397 3.805 4.120 0.137 0.000 0.251 96 V C 1.853 177.936 176.094 -0.018 0.000 1.064 96 V CA 3.440 65.751 62.300 0.019 0.000 1.066 96 V CB -0.599 31.194 31.823 -0.050 0.000 0.667 96 V HN -0.049 8.047 8.190 -0.233 -0.046 0.461 97 S N -0.690 114.977 115.700 -0.055 0.000 2.469 97 S HA -0.238 4.210 4.470 -0.038 0.000 0.238 97 S C 1.242 175.831 174.600 -0.019 0.000 0.998 97 S CA 2.786 60.964 58.200 -0.037 0.000 0.957 97 S CB -0.768 62.408 63.200 -0.041 0.000 0.764 97 S HN -0.236 8.286 8.310 -0.092 -0.266 0.514 98 T N 2.423 116.973 114.554 -0.006 0.000 3.055 98 T HA -0.109 4.228 4.350 -0.020 0.000 0.265 98 T C -0.214 174.476 174.700 -0.016 0.000 1.111 98 T CA 2.544 64.637 62.100 -0.012 0.000 1.118 98 T CB 0.343 69.207 68.868 -0.005 0.000 0.909 98 T HN -0.584 7.503 8.240 0.000 0.153 0.501 99 L N 2.296 123.520 121.223 0.002 0.000 2.384 99 L HA -0.103 4.227 4.340 -0.016 0.000 0.258 99 L C -1.064 175.801 176.870 -0.008 0.000 1.266 99 L CA 0.157 54.996 54.840 -0.001 0.000 1.162 99 L CB -1.585 40.494 42.059 0.032 0.000 1.375 99 L HN -0.602 7.472 8.230 0.013 0.164 0.420 100 S N 1.330 117.022 115.700 -0.013 0.000 2.579 100 S HA 0.160 4.624 4.470 -0.010 0.000 0.272 100 S C -0.469 174.128 174.600 -0.005 0.000 1.141 100 S CA -0.635 57.558 58.200 -0.011 0.000 0.843 100 S CB 3.236 66.428 63.200 -0.014 0.000 1.122 100 S HN -0.086 8.176 8.310 -0.018 0.038 0.468 101 G N 1.445 110.244 108.800 -0.001 0.000 2.574 101 G HA2 -0.335 3.627 3.960 0.004 0.000 0.282 101 G HA3 -0.335 3.629 3.960 0.008 0.000 0.282 101 G C -0.849 174.067 174.900 0.027 0.000 1.257 101 G CA 0.551 45.655 45.100 0.008 0.000 0.956 101 G HN 0.196 8.483 8.290 -0.004 0.000 0.560 102 P HA -0.163 4.300 4.420 0.072 0.000 0.219 102 P C 1.173 178.596 177.300 0.204 0.000 1.146 102 P CA 2.217 65.385 63.100 0.113 0.000 0.808 102 P CB 0.080 31.876 31.700 0.160 0.000 0.779 103 E N -1.857 118.408 120.200 0.108 0.000 2.478 103 E HA -0.153 4.253 4.350 0.094 0.000 0.198 103 E C 2.400 179.022 176.600 0.037 0.000 1.046 103 E CA 1.815 58.241 56.400 0.044 0.000 0.870 103 E CB -1.039 28.605 29.700 -0.092 0.000 0.818 103 E HN -0.420 7.936 8.360 0.055 0.037 0.527 104 L N -0.432 120.806 121.223 0.025 0.000 2.129 104 L HA -0.381 3.934 4.340 -0.041 0.000 0.212 104 L C 1.643 178.485 176.870 -0.046 0.000 1.087 104 L CA 3.056 57.883 54.840 -0.022 0.000 0.757 104 L CB -0.434 41.612 42.059 -0.023 0.000 0.896 104 L HN -0.226 7.982 8.230 0.030 0.040 0.434 105 A N -1.261 121.578 122.820 0.033 0.000 2.125 105 A HA -0.224 4.048 4.320 -0.080 0.000 0.219 105 A C 2.152 179.733 177.584 -0.004 0.000 1.156 105 A CA 2.476 54.507 52.037 -0.010 0.000 0.671 105 A CB -0.863 18.101 19.000 -0.059 0.000 0.794 105 A HN -0.391 7.785 8.150 0.098 0.033 0.459 106 L N -3.045 118.207 121.223 0.048 0.000 2.265 106 L HA -0.399 4.004 4.340 0.105 0.000 0.215 106 L C 0.993 177.672 176.870 -0.317 0.000 1.117 106 L CA 2.153 56.981 54.840 -0.020 0.000 0.782 106 L CB -0.323 41.712 42.059 -0.041 0.000 0.914 106 L HN -0.441 7.679 8.230 0.078 0.156 0.441 107 Q N -6.859 112.585 119.800 -0.593 0.000 2.360 107 Q HA -0.029 3.012 4.340 -2.164 0.000 0.202 107 Q C 0.829 176.340 176.000 -0.814 0.000 0.915 107 Q CA 0.843 55.831 55.803 -1.359 0.000 0.943 107 Q CB 0.831 28.686 28.738 -1.472 0.000 1.064 107 Q HN -0.732 7.247 8.270 -0.416 0.041 0.511 108 K N -1.332 118.844 120.400 -0.373 0.000 2.506 108 K HA 0.224 4.426 4.320 -0.196 0.000 0.204 108 K C 0.111 176.649 176.600 -0.103 0.000 1.045 108 K CA -1.138 55.028 56.287 -0.201 0.000 1.074 108 K CB 0.108 32.514 32.500 -0.156 0.000 0.842 108 K HN -0.315 7.555 8.250 -0.309 0.195 0.514 109 L N -1.339 119.844 121.223 -0.067 0.000 2.141 109 L HA -0.226 4.080 4.340 -0.056 0.000 0.209 109 L C 1.250 178.125 176.870 0.008 0.000 1.094 109 L CA 1.057 55.883 54.840 -0.024 0.000 0.763 109 L CB -0.118 41.956 42.059 0.025 0.000 0.908 109 L HN -0.288 7.892 8.230 -0.082 0.000 0.437 110 G N -1.114 107.711 108.800 0.042 0.000 2.634 110 G HA2 -0.489 3.516 3.960 0.075 0.000 0.309 110 G HA3 -0.489 3.493 3.960 0.036 0.000 0.309 110 G C -0.168 174.763 174.900 0.050 0.000 1.265 110 G CA 1.224 46.355 45.100 0.053 0.000 0.998 110 G HN -0.382 7.914 8.290 0.055 0.027 0.551 111 K N 3.107 123.529 120.400 0.037 0.000 2.522 111 K HA -0.034 4.310 4.320 0.040 0.000 0.194 111 K C -0.353 176.271 176.600 0.041 0.000 1.026 111 K CA -0.154 56.154 56.287 0.036 0.000 1.119 111 K CB 0.093 32.608 32.500 0.025 0.000 0.856 111 K HN 0.199 8.468 8.250 0.030 0.000 0.513 112 T N 4.283 118.861 114.554 0.040 0.000 2.814 112 T HA 0.092 4.484 4.350 0.070 0.000 0.297 112 T C -2.064 172.685 174.700 0.082 0.000 0.956 112 T CA -0.873 61.260 62.100 0.056 0.000 1.123 112 T CB 0.403 69.282 68.868 0.018 0.000 0.902 112 T HN -0.653 7.527 8.240 0.030 0.079 0.528 113 P HA 0.089 4.576 4.420 0.111 0.000 0.280 113 P C -0.728 176.683 177.300 0.185 0.000 1.244 113 P CA -0.730 62.458 63.100 0.148 0.000 0.784 113 P CB 0.707 32.498 31.700 0.152 0.000 0.913 114 L N 3.087 124.389 121.223 0.131 0.000 2.506 114 L HA -0.166 4.223 4.340 0.082 0.000 0.281 114 L C -0.469 176.516 176.870 0.192 0.000 1.228 114 L CA 1.551 56.465 54.840 0.122 0.000 0.850 114 L CB 0.839 42.966 42.059 0.112 0.000 1.110 114 L HN 0.221 8.519 8.230 0.113 0.000 0.496 115 G N 1.357 110.239 108.800 0.136 0.000 2.368 115 G HA2 0.148 4.323 3.960 0.205 0.000 0.293 115 G HA3 0.148 4.380 3.960 0.452 0.000 0.293 115 G C -0.378 174.619 174.900 0.162 0.000 1.467 115 G CA 0.231 45.475 45.100 0.240 0.000 0.804 115 G HN -0.046 8.269 8.290 0.042 0.000 0.535 116 R N 2.321 122.949 120.500 0.214 0.000 2.193 116 R HA -0.296 4.196 4.340 0.254 0.000 0.229 116 R C 1.782 178.169 176.300 0.144 0.000 1.110 116 R CA 2.886 59.105 56.100 0.197 0.000 0.988 116 R CB 0.173 30.558 30.300 0.141 0.000 0.871 116 R HN 0.335 9.208 8.270 0.210 -0.476 0.458 117 Y N -4.573 115.760 120.300 0.055 0.000 2.465 117 Y HA -0.205 4.349 4.550 0.007 0.000 0.289 117 Y C 0.068 175.929 175.900 -0.064 0.000 1.150 117 Y CA 1.096 59.197 58.100 0.002 0.000 1.293 117 Y CB -1.137 37.319 38.460 -0.005 0.000 0.977 117 Y HN -0.259 8.246 8.280 0.441 0.040 0.556 118 L N -3.231 117.536 121.223 -0.761 0.000 2.509 118 L HA -0.087 3.806 4.340 -0.745 0.000 0.222 118 L C 0.159 176.497 176.870 -0.888 0.000 1.123 118 L CA 0.796 55.098 54.840 -0.896 0.000 0.856 118 L CB 0.442 41.813 42.059 -1.147 0.000 0.985 118 L HN -0.752 6.976 8.230 -0.742 0.057 0.456 119 F N -1.635 118.222 119.950 -0.156 0.000 2.449 119 F HA 0.275 4.745 4.527 -0.094 0.000 0.329 119 F C 0.046 175.813 175.800 -0.056 0.000 1.245 119 F CA -1.077 56.865 58.000 -0.096 0.000 1.193 119 F CB -0.799 38.149 39.000 -0.087 0.000 1.425 119 F HN -0.368 7.685 8.300 -0.120 0.174 0.544 120 T N -2.060 112.505 114.554 0.017 0.000 3.118 120 T HA -0.010 4.364 4.350 0.041 0.000 0.260 120 T C 0.481 175.203 174.700 0.037 0.000 1.139 120 T CA 1.566 63.681 62.100 0.025 0.000 1.085 120 T CB 0.033 68.899 68.868 -0.004 0.000 0.934 120 T HN 0.358 8.568 8.240 -0.050 0.000 0.518 121 S N -1.010 114.722 115.700 0.052 0.000 2.749 121 S HA 0.193 4.681 4.470 0.030 0.000 0.246 121 S C -0.894 173.736 174.600 0.050 0.000 1.023 121 S CA -0.758 57.467 58.200 0.041 0.000 1.012 121 S CB 0.724 63.940 63.200 0.027 0.000 0.942 121 S HN -0.473 7.811 8.310 0.072 0.069 0.531 122 S N 3.191 118.934 115.700 0.072 0.000 2.532 122 S HA 0.445 4.929 4.470 0.023 0.000 0.299 122 S C -0.609 174.002 174.600 0.018 0.000 1.105 122 S CA -0.487 57.738 58.200 0.042 0.000 1.018 122 S CB 2.760 65.986 63.200 0.043 0.000 1.021 122 S HN -0.775 7.591 8.310 0.094 0.000 0.483 123 T N 2.244 116.795 114.554 -0.005 0.000 2.940 123 T HA -0.089 4.258 4.350 -0.004 0.000 0.309 123 T C -0.980 173.698 174.700 -0.038 0.000 1.056 123 T CA 0.121 62.212 62.100 -0.015 0.000 1.137 123 T CB 0.752 69.609 68.868 -0.018 0.000 0.976 123 T HN 0.322 8.558 8.240 -0.007 0.000 0.547 124 L N 5.179 126.383 121.223 -0.033 0.000 2.333 124 L HA 0.903 5.424 4.340 -0.078 -0.227 0.280 124 L C -1.211 175.633 176.870 -0.043 0.000 1.004 124 L CA -1.186 53.623 54.840 -0.053 0.000 0.820 124 L CB 1.759 43.793 42.059 -0.042 0.000 1.247 124 L HN 0.303 8.521 8.230 -0.018 0.000 0.416 125 T N 4.552 119.073 114.554 -0.055 0.000 2.887 125 T HA 0.340 4.667 4.350 -0.039 0.000 0.292 125 T C -1.912 172.747 174.700 -0.068 0.000 1.087 125 T CA -2.602 59.470 62.100 -0.048 0.000 1.009 125 T CB 1.874 70.720 68.868 -0.036 0.000 1.203 125 T HN 0.329 8.528 8.240 -0.067 0.000 0.518 126 R N 3.286 123.747 120.500 -0.064 0.000 2.439 126 R HA 0.382 4.763 4.340 -0.133 -0.120 0.310 126 R C -0.563 175.687 176.300 -0.083 0.000 0.955 126 R CA -0.930 55.111 56.100 -0.098 0.000 0.853 126 R CB 1.957 32.205 30.300 -0.087 0.000 1.171 126 R HN 0.373 8.616 8.270 -0.046 0.000 0.449 127 D N 6.700 127.024 120.400 -0.127 0.000 2.149 127 D HA -0.067 4.582 4.640 0.016 0.000 0.201 127 D C 0.152 176.503 176.300 0.086 0.000 0.972 127 D CA 2.878 56.863 54.000 -0.026 0.000 0.835 127 D CB 1.080 41.883 40.800 0.004 0.000 0.966 127 D HN 0.359 8.613 8.370 -0.192 0.000 0.476 128 F N -7.556 112.394 119.950 0.001 0.000 2.741 128 F HA 0.270 4.802 4.527 0.008 0.000 0.311 128 F C -3.264 172.541 175.800 0.007 0.000 1.149 128 F CA -1.512 56.491 58.000 0.006 0.000 0.930 128 F CB 1.458 40.464 39.000 0.009 0.000 1.312 128 F HN -0.870 7.176 8.300 -0.425 0.000 0.450 129 I N 0.548 121.283 120.570 0.275 0.000 2.569 129 I HA 0.636 5.056 4.170 0.136 -0.168 0.290 129 I C -2.172 174.123 176.117 0.297 0.000 1.088 129 I CA -1.065 60.357 61.300 0.202 0.000 1.047 129 I CB 3.548 41.605 38.000 0.095 0.000 1.237 129 I HN 0.024 8.422 8.210 0.313 0.000 0.421 130 E N 7.013 127.396 120.200 0.304 0.000 2.227 130 E HA 0.690 5.319 4.350 0.242 -0.133 0.268 130 E C -1.334 175.459 176.600 0.321 0.000 0.907 130 E CA -1.871 54.699 56.400 0.283 0.000 0.786 130 E CB 3.921 33.796 29.700 0.291 0.000 1.191 130 E HN 0.533 9.059 8.360 0.278 0.000 0.411 131 I N 0.021 120.794 120.570 0.338 0.000 2.646 131 I HA 0.697 5.284 4.170 0.438 -0.154 0.299 131 I C -0.696 175.648 176.117 0.379 0.000 1.036 131 I CA -2.881 58.646 61.300 0.378 0.000 1.074 131 I CB 2.585 40.733 38.000 0.246 0.000 1.258 131 I HN 0.586 8.967 8.210 0.286 0.000 0.430 132 G N 2.744 111.741 108.800 0.329 0.000 2.725 132 G HA2 0.544 4.525 3.960 0.035 0.000 0.288 132 G HA3 0.544 4.287 3.960 -0.362 0.000 0.288 132 G C -3.130 171.837 174.900 0.111 0.000 1.399 132 G CA -0.879 44.227 45.100 0.010 0.000 0.859 132 G HN 0.379 8.935 8.290 0.443 0.000 0.479 133 R N -1.056 119.405 120.500 -0.065 0.000 2.604 133 R HA 0.897 5.383 4.340 -0.127 -0.223 0.270 133 R C -2.460 173.730 176.300 -0.183 0.000 1.052 133 R CA -0.594 55.403 56.100 -0.172 0.000 0.902 133 R CB 3.923 33.977 30.300 -0.410 0.000 1.233 133 R HN 0.322 8.523 8.270 -0.115 0.000 0.455 134 D N 2.922 123.216 120.400 -0.178 0.000 2.977 134 D HA 0.144 4.699 4.640 -0.142 0.000 0.220 134 D C -0.617 175.595 176.300 -0.147 0.000 1.267 134 D CA 0.023 53.938 54.000 -0.142 0.000 0.884 134 D CB 2.974 43.713 40.800 -0.102 0.000 1.667 134 D HN 0.121 8.381 8.370 -0.183 0.000 0.536 135 A N 3.711 126.448 122.820 -0.139 0.000 2.832 135 A HA -0.308 3.939 4.320 -0.123 0.000 0.280 135 A C 0.277 177.753 177.584 -0.181 0.000 1.464 135 A CA 1.157 53.113 52.037 -0.134 0.000 0.804 135 A CB -2.231 16.707 19.000 -0.104 0.000 1.020 135 A HN 0.913 8.985 8.150 -0.130 0.000 0.563 136 G N -5.849 102.811 108.800 -0.233 0.000 2.179 136 G HA2 -0.342 3.432 3.960 -0.310 0.000 0.260 136 G HA3 -0.342 3.462 3.960 -0.260 0.000 0.260 136 G C -0.919 173.762 174.900 -0.364 0.000 0.977 136 G CA 0.034 44.958 45.100 -0.294 0.000 0.641 136 G HN -0.051 8.075 8.290 -0.236 0.023 0.533 137 L N -0.387 120.664 121.223 -0.287 0.000 2.329 137 L HA 0.166 4.484 4.340 -0.038 0.000 0.279 137 L C -0.523 176.305 176.870 -0.070 0.000 1.014 137 L CA -1.349 53.427 54.840 -0.107 0.000 0.814 137 L CB 1.463 43.518 42.059 -0.006 0.000 1.257 137 L HN -0.370 7.524 8.230 -0.248 0.186 0.424 138 W N 2.037 123.540 121.300 0.340 0.000 2.261 138 W HA 0.259 5.194 4.660 0.187 -0.163 0.323 138 W C 0.088 176.844 176.519 0.394 0.000 1.243 138 W CA -0.582 56.923 57.345 0.267 0.000 1.210 138 W CB 1.449 30.994 29.460 0.141 0.000 1.149 138 W HN 0.433 8.897 8.180 0.473 0.000 0.562 139 G N -0.634 108.542 108.800 0.625 0.000 2.680 139 G HA2 0.902 5.350 3.960 0.622 0.000 0.290 139 G HA3 0.902 5.154 3.960 0.521 0.020 0.290 139 G C -2.832 172.463 174.900 0.658 0.000 1.355 139 G CA -0.893 44.568 45.100 0.602 0.000 0.903 139 G HN 0.570 9.211 8.290 0.585 0.000 0.474 140 R N -3.163 117.671 120.500 0.557 0.000 2.774 140 R HA 0.947 5.734 4.340 0.478 -0.161 0.272 140 R C -2.389 173.961 176.300 0.084 0.000 1.000 140 R CA -1.875 54.458 56.100 0.388 0.000 0.906 140 R CB 4.524 35.018 30.300 0.324 0.000 1.227 140 R HN 0.757 9.300 8.270 0.455 0.000 0.468 141 R N 1.968 122.430 120.500 -0.063 0.000 2.515 141 R HA 0.645 5.007 4.340 -0.233 -0.161 0.291 141 R C -2.111 174.150 176.300 -0.064 0.000 1.046 141 R CA -0.186 55.773 56.100 -0.235 0.000 0.914 141 R CB 3.639 33.559 30.300 -0.633 0.000 1.191 141 R HN 0.655 8.965 8.270 0.067 0.000 0.435 142 S N 6.339 121.945 115.700 -0.157 0.000 2.538 142 S HA 0.660 5.048 4.470 -0.415 -0.166 0.288 142 S C -2.002 172.304 174.600 -0.490 0.000 1.108 142 S CA -1.062 56.943 58.200 -0.325 0.000 0.971 142 S CB 3.703 66.789 63.200 -0.190 0.000 1.041 142 S HN 0.719 8.937 8.310 -0.153 0.000 0.483 143 R N 6.785 126.711 120.500 -0.956 0.000 2.204 143 R HA 0.513 4.802 4.340 -0.378 -0.176 0.341 143 R C -1.647 174.417 176.300 -0.394 0.000 1.035 143 R CA -0.816 54.915 56.100 -0.615 0.000 0.887 143 R CB 0.977 30.909 30.300 -0.614 0.000 1.114 143 R HN -0.107 7.226 8.270 -1.562 0.000 0.473 144 L N 5.811 126.893 121.223 -0.235 0.000 2.375 144 L HA 0.683 5.058 4.340 -0.168 -0.135 0.268 144 L C -0.753 176.039 176.870 -0.131 0.000 1.058 144 L CA -1.220 53.519 54.840 -0.167 0.000 0.803 144 L CB 2.102 44.077 42.059 -0.140 0.000 1.212 144 L HN 0.328 8.432 8.230 -0.210 0.000 0.451 145 R N -1.321 119.111 120.500 -0.114 0.000 2.513 145 R HA 0.655 5.179 4.340 -0.099 -0.243 0.301 145 R C -1.336 174.893 176.300 -0.118 0.000 0.968 145 R CA -1.429 54.612 56.100 -0.099 0.000 0.872 145 R CB 3.111 33.369 30.300 -0.069 0.000 1.177 145 R HN 0.627 8.831 8.270 -0.110 0.000 0.444 146 L N 4.195 125.329 121.223 -0.148 0.000 2.305 146 L HA 0.734 5.209 4.340 -0.166 -0.235 0.284 146 L C 0.669 177.464 176.870 -0.125 0.000 1.013 146 L CA -1.224 53.504 54.840 -0.187 0.000 0.819 146 L CB 2.487 44.334 42.059 -0.355 0.000 1.227 146 L HN 0.216 8.360 8.230 -0.143 0.000 0.417 147 S N 3.628 119.277 115.700 -0.084 0.000 3.549 147 S HA -0.367 4.080 4.470 -0.038 0.000 0.366 147 S C 0.080 174.652 174.600 -0.045 0.000 1.012 147 S CA 1.560 59.730 58.200 -0.050 0.000 1.141 147 S CB -1.433 61.743 63.200 -0.039 0.000 0.910 147 S HN 0.853 9.114 8.310 -0.081 0.000 0.471 148 G N -4.526 104.246 108.800 -0.048 0.000 2.176 148 G HA2 -0.457 3.483 3.960 -0.033 0.000 0.253 148 G HA3 -0.457 3.486 3.960 -0.028 0.000 0.253 148 G C -1.310 173.568 174.900 -0.037 0.000 0.979 148 G CA 0.073 45.152 45.100 -0.035 0.000 0.641 148 G HN 0.474 8.701 8.290 -0.056 0.029 0.530 149 K N 1.087 121.457 120.400 -0.051 0.000 2.206 149 K HA 0.485 4.788 4.320 -0.029 0.000 0.264 149 K C -2.494 174.075 176.600 -0.051 0.000 0.967 149 K CA -3.190 53.071 56.287 -0.044 0.000 0.844 149 K CB 1.282 33.752 32.500 -0.049 0.000 1.099 149 K HN -0.449 7.584 8.250 -0.065 0.178 0.441 150 P HA 0.668 5.279 4.420 -0.050 -0.220 0.277 150 P C -0.933 176.357 177.300 -0.017 0.000 1.240 150 P CA -0.950 62.135 63.100 -0.026 0.000 0.798 150 P CB 0.958 32.662 31.700 0.007 0.000 0.979 151 L N -5.793 115.407 121.223 -0.038 0.000 2.540 151 L HA 0.577 5.019 4.340 0.032 -0.082 0.256 151 L C -2.462 174.379 176.870 -0.047 0.000 1.001 151 L CA -1.199 53.632 54.840 -0.015 0.000 0.843 151 L CB 3.665 45.706 42.059 -0.030 0.000 1.436 151 L HN 0.272 8.462 8.230 -0.066 0.000 0.410 152 L N -0.097 121.112 121.223 -0.023 0.000 2.307 152 L HA 0.851 5.302 4.340 -0.102 -0.173 0.284 152 L C -2.121 174.716 176.870 -0.055 0.000 1.023 152 L CA -1.835 52.971 54.840 -0.056 0.000 0.810 152 L CB 3.008 45.051 42.059 -0.026 0.000 1.231 152 L HN 0.391 8.629 8.230 0.013 0.000 0.423 153 L N 7.050 128.222 121.223 -0.085 0.000 2.376 153 L HA 0.660 5.121 4.340 -0.046 -0.149 0.275 153 L C -2.172 174.647 176.870 -0.086 0.000 0.987 153 L CA -1.000 53.800 54.840 -0.066 0.000 0.828 153 L CB 4.017 46.040 42.059 -0.059 0.000 1.249 153 L HN 0.705 8.865 8.230 -0.118 0.000 0.409 154 T N 10.094 124.603 114.554 -0.076 0.000 2.829 154 T HA 0.636 5.088 4.350 -0.125 -0.177 0.280 154 T C -1.521 173.156 174.700 -0.039 0.000 0.999 154 T CA -0.681 61.364 62.100 -0.092 0.000 0.983 154 T CB 1.970 70.765 68.868 -0.122 0.000 0.968 154 T HN 0.857 9.063 8.240 -0.057 0.000 0.446 155 E N 5.219 125.410 120.200 -0.016 0.000 2.272 155 E HA 0.984 5.482 4.350 -0.097 -0.206 0.269 155 E C -2.337 174.236 176.600 -0.045 0.000 0.877 155 E CA -1.303 55.039 56.400 -0.096 0.000 0.755 155 E CB 4.460 34.024 29.700 -0.226 0.000 1.192 155 E HN 0.747 9.116 8.360 0.016 0.000 0.422 156 L N 2.994 124.162 121.223 -0.091 0.000 2.333 156 L HA 0.447 5.015 4.340 0.191 -0.114 0.280 156 L C -2.159 174.676 176.870 -0.059 0.000 1.004 156 L CA -1.017 53.854 54.840 0.051 0.000 0.820 156 L CB 3.590 45.721 42.059 0.121 0.000 1.247 156 L HN 0.614 8.775 8.230 -0.116 0.000 0.416 157 F N 6.034 126.139 119.950 0.258 0.000 2.413 157 F HA 0.254 5.051 4.527 0.255 -0.117 0.359 157 F C 0.133 176.128 175.800 0.324 0.000 1.122 157 F CA -0.477 57.685 58.000 0.270 0.000 1.160 157 F CB -0.080 39.038 39.000 0.196 0.000 1.146 157 F HN 0.454 9.080 8.300 0.543 0.000 0.514 158 L N 4.621 126.053 121.223 0.347 0.000 2.466 158 L HA 0.144 4.585 4.340 0.168 0.000 0.257 158 L C -0.634 176.344 176.870 0.180 0.000 1.189 158 L CA -1.255 53.714 54.840 0.215 0.000 0.813 158 L CB -0.632 41.528 42.059 0.168 0.000 1.118 158 L HN 0.194 8.505 8.230 0.304 0.101 0.471 159 P HA -0.179 3.939 4.420 -0.504 0.000 0.219 159 P C -0.603 176.664 177.300 -0.055 0.000 1.146 159 P CA 2.176 65.162 63.100 -0.191 0.000 0.808 159 P CB -0.012 31.587 31.700 -0.168 0.000 0.779 160 A N -5.477 117.338 122.820 -0.008 0.000 2.208 160 A HA 0.060 4.346 4.320 -0.056 0.000 0.209 160 A C 0.049 177.344 177.584 -0.482 0.000 1.161 160 A CA -0.149 51.847 52.037 -0.069 0.000 0.782 160 A CB -0.054 19.024 19.000 0.131 0.000 0.816 160 A HN 0.084 8.229 8.150 0.039 0.028 0.477 161 S N 0.118 115.504 115.700 -0.522 0.000 2.600 161 S HA 0.070 3.070 4.470 -2.451 0.000 0.265 161 S C -0.115 173.914 174.600 -0.951 0.000 1.325 161 S CA -1.127 56.369 58.200 -1.174 0.000 1.002 161 S CB 0.269 63.195 63.200 -0.457 0.000 0.921 161 S HN -0.578 7.580 8.310 -0.147 0.063 0.554 162 P HA 0.116 4.171 4.420 -0.610 0.000 0.242 162 P C -0.602 176.235 177.300 -0.772 0.000 1.197 162 P CA 0.656 63.262 63.100 -0.823 0.000 0.765 162 P CB -0.343 30.952 31.700 -0.674 0.000 0.936 163 L N -2.121 118.486 121.223 -1.027 0.000 2.201 163 L HA -0.249 3.499 4.340 -0.987 0.000 0.212 163 L C 0.133 176.579 176.870 -0.707 0.000 1.105 163 L CA 1.717 55.935 54.840 -1.037 0.000 0.775 163 L CB -0.085 41.210 42.059 -1.274 0.000 0.913 163 L HN -0.757 6.779 8.230 -1.040 0.070 0.440 164 Y N 0.000 120.170 120.300 -0.216 0.000 2.660 164 Y HA 0.000 4.530 4.550 -0.033 0.000 0.201 164 Y CA 0.000 58.041 58.100 -0.099 0.000 1.940 164 Y CB 0.000 38.406 38.460 -0.091 0.000 1.050 164 Y HN 0.000 7.948 8.280 -0.482 0.043 0.758