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 2g2k_1_A DATA FIRST_RESID 1 DATA SEQUENCE LSVNVNRSVM DQFYRYKMPR LIAKVEGKGN GIKTVIVNMV DVAKALNRPP DATA SEQUENCE TYPTKYFGCE LGAQTQFDVK NDRYIVNGSH EANKLQDMLD GFIKKFVLCP DATA SEQUENCE ECENPETDLH VNPKKQTIGN SCKACGYRGM LDTHHKLCTF ILKNPPENSD DATA SEQUENCE SGTGKK 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 L HA 0.000 4.345 4.340 0.009 0.000 0.249 1 L C 0.000 176.875 176.870 0.007 0.000 1.165 1 L CA 0.000 54.845 54.840 0.008 0.000 0.813 1 L CB 0.000 42.064 42.059 0.009 0.000 0.961 2 S N 4.103 119.808 115.700 0.008 0.000 2.592 2 S HA 0.291 4.765 4.470 0.007 0.000 0.243 2 S C -1.278 173.326 174.600 0.008 0.000 1.160 2 S CA -0.546 57.658 58.200 0.007 0.000 1.145 2 S CB 0.284 63.487 63.200 0.006 0.000 0.909 2 S HN 0.322 8.637 8.310 0.008 0.000 0.487 3 V N -1.956 117.964 119.914 0.010 0.000 3.204 3 V HA 0.324 4.450 4.120 0.010 0.000 0.308 3 V C -0.992 175.109 176.094 0.012 0.000 1.324 3 V CA -1.497 60.810 62.300 0.011 0.000 1.042 3 V CB 1.314 33.145 31.823 0.013 0.000 1.167 3 V HN -0.546 7.589 8.190 0.010 0.061 0.478 4 N N -0.330 118.379 118.700 0.014 0.000 2.424 4 N HA 0.065 4.812 4.740 0.012 0.000 0.257 4 N C -0.023 175.498 175.510 0.018 0.000 1.250 4 N CA -0.455 52.604 53.050 0.015 0.000 0.946 4 N CB 0.413 38.909 38.487 0.016 0.000 1.175 4 N HN -0.211 8.179 8.380 0.015 0.000 0.477 5 V N 0.719 120.644 119.914 0.017 0.000 2.427 5 V HA -0.258 3.873 4.120 0.018 0.000 0.248 5 V C -0.174 175.936 176.094 0.026 0.000 1.051 5 V CA 1.364 63.676 62.300 0.020 0.000 1.048 5 V CB 0.052 31.886 31.823 0.017 0.000 0.666 5 V HN 0.083 8.282 8.190 0.015 0.000 0.456 6 N N -5.993 112.725 118.700 0.030 0.000 2.693 6 N HA -0.301 4.464 4.740 0.043 0.000 0.249 6 N C 0.623 176.160 175.510 0.046 0.000 1.119 6 N CA 1.254 54.329 53.050 0.041 0.000 0.717 6 N CB -1.115 37.399 38.487 0.045 0.000 1.071 6 N HN 0.045 8.440 8.380 0.025 0.000 0.555 7 R N -2.084 118.438 120.500 0.037 0.000 2.148 7 R HA -0.257 4.105 4.340 0.038 0.000 0.223 7 R C -0.196 176.131 176.300 0.046 0.000 1.088 7 R CA 2.210 58.332 56.100 0.037 0.000 0.985 7 R CB 0.226 30.543 30.300 0.028 0.000 0.880 7 R HN 0.033 8.292 8.270 0.031 0.029 0.451 8 S N -2.646 113.083 115.700 0.047 0.000 2.556 8 S HA 0.118 4.621 4.470 0.056 0.000 0.216 8 S C -0.909 173.744 174.600 0.089 0.000 0.970 8 S CA -0.192 58.042 58.200 0.056 0.000 0.912 8 S CB 0.461 63.683 63.200 0.036 0.000 0.790 8 S HN -0.172 8.141 8.310 0.041 0.021 0.504 9 V N -3.627 116.346 119.914 0.099 0.000 3.147 9 V HA 0.224 4.492 4.120 0.246 0.000 0.299 9 V C -2.093 174.090 176.094 0.148 0.000 1.302 9 V CA -1.562 60.833 62.300 0.158 0.000 1.015 9 V CB 3.519 35.401 31.823 0.099 0.000 1.086 9 V HN -0.716 7.329 8.190 0.078 0.191 0.437 10 M N -1.150 118.571 119.600 0.202 0.000 1.513 10 M HA 0.052 4.607 4.480 0.124 0.000 0.292 10 M C -0.677 175.723 176.300 0.167 0.000 0.839 10 M CA 0.523 55.910 55.300 0.146 0.000 1.042 10 M CB 0.325 32.985 32.600 0.100 0.000 2.101 10 M HN 0.227 8.705 8.290 0.314 0.000 0.830 11 D N 2.508 123.016 120.400 0.180 0.000 2.382 11 D HA -0.058 4.653 4.640 0.118 0.000 0.240 11 D C 0.240 176.703 176.300 0.271 0.000 1.146 11 D CA 0.631 54.702 54.000 0.117 0.000 0.897 11 D CB 0.677 41.372 40.800 -0.175 0.000 1.197 11 D HN -0.253 8.235 8.370 0.196 0.000 0.432 12 Q N 2.298 122.267 119.800 0.281 0.000 2.291 12 Q HA -0.196 4.309 4.340 0.276 0.000 0.205 12 Q C -0.669 175.652 176.000 0.535 0.000 0.970 12 Q CA 0.936 56.949 55.803 0.349 0.000 0.876 12 Q CB 0.320 29.199 28.738 0.234 0.000 0.935 12 Q HN 0.268 8.698 8.270 0.267 0.000 0.455 13 F N -4.829 115.305 119.950 0.307 0.000 2.460 13 F HA -0.282 4.236 4.527 -0.015 0.000 0.328 13 F C -0.543 175.365 175.800 0.181 0.000 1.081 13 F CA 1.029 59.102 58.000 0.121 0.000 1.136 13 F CB -2.052 36.996 39.000 0.081 0.000 1.527 13 F HN -0.114 8.671 8.300 0.173 -0.381 0.806 14 Y N -1.034 119.354 120.300 0.147 0.000 2.476 14 Y HA 0.126 4.751 4.550 0.126 0.000 0.274 14 Y C -0.145 175.811 175.900 0.095 0.000 1.120 14 Y CA 0.224 58.393 58.100 0.116 0.000 1.214 14 Y CB 1.166 39.677 38.460 0.084 0.000 1.285 14 Y HN 0.181 8.041 8.280 -0.700 0.000 0.520 15 R N -3.955 116.183 120.500 -0.604 0.000 1.961 15 R HA -0.036 4.223 4.340 -0.137 0.000 0.056 15 R C -1.779 174.303 176.300 -0.364 0.000 0.825 15 R CA 0.853 56.783 56.100 -0.283 0.000 3.086 15 R CB 0.525 30.816 30.300 -0.015 0.000 1.119 15 R HN -0.295 7.149 8.270 -1.377 0.000 0.539 16 Y N 0.797 120.583 120.300 -0.856 0.000 2.330 16 Y HA 0.093 4.475 4.550 -0.281 0.000 0.336 16 Y C -1.422 174.192 175.900 -0.478 0.000 1.036 16 Y CA -0.889 56.923 58.100 -0.480 0.000 1.125 16 Y CB 1.125 39.406 38.460 -0.298 0.000 1.194 16 Y HN -0.356 7.007 8.280 -1.527 0.000 0.469 17 K N 5.509 125.282 120.400 -1.045 0.000 2.395 17 K HA 0.314 4.209 4.320 -0.709 0.000 0.247 17 K C -1.309 174.767 176.600 -0.874 0.000 0.973 17 K CA -1.983 53.816 56.287 -0.814 0.000 0.828 17 K CB 2.940 35.156 32.500 -0.473 0.000 1.272 17 K HN 0.268 7.937 8.250 -0.968 0.000 0.439 18 M N 2.377 121.680 119.600 -0.495 0.000 1.980 18 M HA 0.368 4.652 4.480 -0.325 0.000 0.282 18 M C -2.354 173.856 176.300 -0.150 0.000 0.878 18 M CA -2.730 52.399 55.300 -0.285 0.000 0.900 18 M CB 1.241 33.778 32.600 -0.105 0.000 1.577 18 M HN 0.264 8.314 8.290 -0.399 0.000 0.396 19 P HA 0.130 4.516 4.420 -0.056 0.000 0.256 19 P C -1.529 175.749 177.300 -0.037 0.000 1.688 19 P CA -0.270 62.788 63.100 -0.069 0.000 1.162 19 P CB -1.271 30.391 31.700 -0.063 0.000 1.870 20 R N 3.439 123.926 120.500 -0.022 0.000 2.615 20 R HA -0.004 4.332 4.340 -0.006 0.000 0.270 20 R C -1.067 175.234 176.300 0.002 0.000 1.081 20 R CA -0.884 55.213 56.100 -0.005 0.000 1.154 20 R CB 0.637 30.939 30.300 0.004 0.000 1.063 20 R HN -0.374 7.861 8.270 -0.024 0.020 0.519 21 L N 0.568 121.793 121.223 0.004 0.000 2.313 21 L HA 0.029 4.376 4.340 0.013 0.000 0.282 21 L C -0.798 176.081 176.870 0.016 0.000 1.092 21 L CA -0.302 54.543 54.840 0.009 0.000 0.831 21 L CB 0.813 42.871 42.059 -0.001 0.000 1.159 21 L HN 0.113 8.344 8.230 0.002 0.000 0.442 22 I N 4.630 125.213 120.570 0.021 0.000 2.354 22 I HA 0.055 4.239 4.170 0.024 0.000 0.292 22 I C -1.849 174.287 176.117 0.031 0.000 0.989 22 I CA -0.972 60.342 61.300 0.024 0.000 1.188 22 I CB 2.429 40.442 38.000 0.021 0.000 1.342 22 I HN 0.158 8.382 8.210 0.022 0.000 0.457 23 A N 6.845 129.687 122.820 0.036 0.000 2.342 23 A HA 0.298 4.650 4.320 0.054 0.000 0.323 23 A C -1.500 176.105 177.584 0.035 0.000 1.125 23 A CA -1.370 50.697 52.037 0.050 0.000 0.785 23 A CB 1.925 20.969 19.000 0.073 0.000 1.221 23 A HN 0.373 8.543 8.150 0.033 0.000 0.463 24 K N 2.548 122.966 120.400 0.029 0.000 2.324 24 K HA 0.421 4.746 4.320 0.009 0.000 0.253 24 K C -1.650 174.949 176.600 -0.003 0.000 0.932 24 K CA -1.246 55.048 56.287 0.011 0.000 0.799 24 K CB 3.354 35.858 32.500 0.007 0.000 1.154 24 K HN 0.034 8.307 8.250 0.037 0.000 0.425 25 V N 3.960 123.864 119.914 -0.018 0.000 2.439 25 V HA 0.304 4.523 4.120 -0.059 -0.135 0.282 25 V C 0.157 176.232 176.094 -0.031 0.000 1.039 25 V CA -1.005 61.269 62.300 -0.042 0.000 0.913 25 V CB 0.615 32.406 31.823 -0.054 0.000 0.983 25 V HN 0.404 8.586 8.190 -0.013 0.000 0.460 26 E N 6.740 126.920 120.200 -0.034 0.000 2.339 26 E HA 0.380 4.719 4.350 -0.019 0.000 0.262 26 E C -0.399 176.185 176.600 -0.027 0.000 0.934 26 E CA -1.795 54.590 56.400 -0.024 0.000 0.802 26 E CB 3.774 33.464 29.700 -0.017 0.000 1.275 26 E HN 0.521 8.854 8.360 -0.045 0.000 0.427 27 G N -0.198 108.590 108.800 -0.019 0.000 4.198 27 G HA2 0.172 4.118 3.960 -0.023 0.000 0.282 27 G HA3 0.172 4.123 3.960 -0.015 0.000 0.282 27 G C -1.023 173.869 174.900 -0.014 0.000 1.262 27 G CA -0.464 44.625 45.100 -0.018 0.000 1.473 27 G HN 0.364 8.644 8.290 -0.015 0.000 0.624 28 K N 0.439 120.830 120.400 -0.015 0.000 2.409 28 K HA 0.233 4.549 4.320 -0.008 0.000 0.252 28 K C -0.658 175.936 176.600 -0.011 0.000 1.036 28 K CA -1.362 54.919 56.287 -0.010 0.000 0.871 28 K CB 2.717 35.212 32.500 -0.007 0.000 1.374 28 K HN -0.833 7.346 8.250 -0.020 0.058 0.459 29 G N 0.055 108.851 108.800 -0.007 0.000 2.552 29 G HA2 -0.365 3.593 3.960 -0.003 0.000 0.267 29 G HA3 -0.365 3.591 3.960 -0.007 0.000 0.267 29 G C -0.173 174.724 174.900 -0.004 0.000 1.174 29 G CA 1.029 46.126 45.100 -0.005 0.000 0.955 29 G HN 0.131 8.418 8.290 -0.004 0.000 0.546 30 N N 5.014 123.711 118.700 -0.004 0.000 2.398 30 N HA 0.012 4.751 4.740 -0.001 0.000 0.188 30 N C 0.110 175.616 175.510 -0.007 0.000 1.122 30 N CA -0.253 52.795 53.050 -0.003 0.000 0.866 30 N CB 0.677 39.164 38.487 0.000 0.000 0.970 30 N HN 0.485 8.863 8.380 -0.005 0.000 0.462 31 G N -0.386 108.408 108.800 -0.011 0.000 2.155 31 G HA2 -0.256 3.697 3.960 -0.012 0.000 0.130 31 G HA3 -0.256 3.697 3.960 -0.012 0.000 0.130 31 G C -1.190 173.697 174.900 -0.023 0.000 1.027 31 G CA -0.275 44.816 45.100 -0.014 0.000 0.705 31 G HN -0.560 7.641 8.290 -0.012 0.081 0.496 32 I N -0.525 120.027 120.570 -0.029 0.000 2.786 32 I HA 0.055 4.400 4.170 -0.049 -0.204 0.277 32 I C -2.935 173.144 176.117 -0.062 0.000 1.589 32 I CA 0.223 61.494 61.300 -0.050 0.000 1.212 32 I CB 1.110 39.077 38.000 -0.056 0.000 1.607 32 I HN -0.552 7.644 8.210 -0.023 0.000 0.409 33 K N 5.387 125.752 120.400 -0.059 0.000 2.385 33 K HA 0.538 4.935 4.320 -0.047 -0.105 0.248 33 K C -1.864 174.700 176.600 -0.060 0.000 0.955 33 K CA -1.767 54.491 56.287 -0.049 0.000 0.816 33 K CB 3.020 35.508 32.500 -0.020 0.000 1.250 33 K HN 0.068 8.287 8.250 -0.051 0.000 0.434 34 T N 3.984 118.522 114.554 -0.026 0.000 2.767 34 T HA 0.449 4.920 4.350 -0.032 -0.140 0.288 34 T C -1.976 172.755 174.700 0.052 0.000 0.963 34 T CA 0.669 62.779 62.100 0.018 0.000 1.019 34 T CB 1.628 70.602 68.868 0.176 0.000 0.923 34 T HN 0.760 8.919 8.240 0.025 0.096 0.468 35 V N 7.747 127.681 119.914 0.033 0.000 2.378 35 V HA 0.402 4.542 4.120 0.033 0.000 0.288 35 V C -2.606 173.509 176.094 0.036 0.000 1.016 35 V CA -2.476 59.842 62.300 0.029 0.000 0.840 35 V CB 2.206 34.034 31.823 0.007 0.000 0.994 35 V HN 1.139 9.229 8.190 0.020 0.113 0.431 36 I N 9.491 130.091 120.570 0.050 0.000 2.297 36 I HA 0.155 4.493 4.170 0.044 -0.141 0.291 36 I C -0.060 176.064 176.117 0.011 0.000 1.033 36 I CA -0.192 61.136 61.300 0.047 0.000 1.253 36 I CB -0.828 37.223 38.000 0.085 0.000 1.396 36 I HN -0.378 7.870 8.210 0.063 0.000 0.476 37 V N 1.270 121.183 119.914 -0.002 0.000 3.649 37 V HA 0.097 4.181 4.120 -0.061 0.000 0.275 37 V C -0.300 175.783 176.094 -0.019 0.000 1.281 37 V CA 0.374 62.657 62.300 -0.028 0.000 1.143 37 V CB 0.073 31.884 31.823 -0.020 0.000 0.892 37 V HN 0.217 8.412 8.190 0.009 0.000 0.441 38 N N -0.308 118.395 118.700 0.004 0.000 2.171 38 N HA 0.084 4.826 4.740 0.003 0.000 0.212 38 N C 0.721 176.246 175.510 0.026 0.000 1.184 38 N CA 1.011 54.067 53.050 0.011 0.000 0.888 38 N CB 0.748 39.244 38.487 0.016 0.000 1.038 38 N HN -0.489 7.835 8.380 0.014 0.065 0.517 39 M N 1.085 120.711 119.600 0.043 0.000 2.086 39 M HA -0.249 4.277 4.480 0.077 0.000 0.261 39 M C 0.997 177.352 176.300 0.091 0.000 1.067 39 M CA 4.121 59.472 55.300 0.085 0.000 1.116 39 M CB 0.025 32.711 32.600 0.142 0.000 1.348 39 M HN -0.314 7.998 8.290 0.036 0.000 0.407 40 V N -1.759 118.195 119.914 0.067 0.000 2.379 40 V HA -0.421 3.776 4.120 0.128 0.000 0.245 40 V C 1.894 178.011 176.094 0.039 0.000 1.044 40 V CA 4.053 66.395 62.300 0.071 0.000 1.036 40 V CB -0.809 31.014 31.823 0.001 0.000 0.664 40 V HN -0.023 8.183 8.190 0.027 0.000 0.453 41 D N -0.660 119.749 120.400 0.016 0.000 2.097 41 D HA -0.232 4.413 4.640 0.009 0.000 0.195 41 D C 2.494 178.802 176.300 0.013 0.000 0.989 41 D CA 4.102 58.109 54.000 0.011 0.000 0.827 41 D CB 0.054 40.857 40.800 0.005 0.000 0.966 41 D HN -0.121 8.252 8.370 0.006 0.000 0.456 42 V N -3.087 116.837 119.914 0.016 0.000 2.358 42 V HA -0.313 3.805 4.120 -0.005 0.000 0.246 42 V C 1.718 177.822 176.094 0.018 0.000 1.047 42 V CA 4.048 66.354 62.300 0.009 0.000 1.035 42 V CB -0.512 31.319 31.823 0.012 0.000 0.658 42 V HN -0.005 8.198 8.190 0.021 0.000 0.452 43 A N -0.311 122.532 122.820 0.039 0.000 1.898 43 A HA -0.322 4.022 4.320 0.039 0.000 0.216 43 A C 1.781 179.385 177.584 0.033 0.000 1.181 43 A CA 3.374 55.439 52.037 0.046 0.000 0.620 43 A CB -0.455 18.594 19.000 0.081 0.000 0.819 43 A HN 0.172 8.246 8.150 0.050 0.105 0.442 44 K N -0.733 119.688 120.400 0.035 0.000 2.097 44 K HA -0.109 4.456 4.320 0.025 -0.230 0.205 44 K C 1.604 178.210 176.600 0.010 0.000 1.050 44 K CA 2.131 58.432 56.287 0.024 0.000 0.938 44 K CB -0.116 32.401 32.500 0.027 0.000 0.718 44 K HN 0.329 8.479 8.250 0.042 0.126 0.442 45 A N -2.476 120.346 122.820 0.004 0.000 2.015 45 A HA -0.154 4.162 4.320 -0.007 0.000 0.219 45 A C 1.348 178.924 177.584 -0.013 0.000 1.163 45 A CA 2.210 54.242 52.037 -0.008 0.000 0.646 45 A CB 0.145 19.136 19.000 -0.015 0.000 0.806 45 A HN -0.146 7.906 8.150 0.008 0.103 0.448 46 L N -8.712 112.507 121.223 -0.008 0.000 2.817 46 L HA 0.414 4.744 4.340 -0.016 0.000 0.248 46 L C 0.077 176.944 176.870 -0.004 0.000 1.133 46 L CA 0.366 55.200 54.840 -0.010 0.000 0.935 46 L CB 2.017 44.069 42.059 -0.011 0.000 1.266 46 L HN -0.523 7.575 8.230 -0.000 0.131 0.535 47 N N -2.898 115.803 118.700 0.002 0.000 3.405 47 N HA -0.044 4.693 4.740 -0.005 0.000 0.381 47 N C -2.632 172.883 175.510 0.008 0.000 1.306 47 N CA -0.183 52.867 53.050 0.001 0.000 0.834 47 N CB 1.030 39.516 38.487 -0.001 0.000 2.507 47 N HN 0.273 8.462 8.380 0.005 0.195 0.421 48 R N 0.358 120.863 120.500 0.008 0.000 2.700 48 R HA 0.403 4.754 4.340 0.018 0.000 0.253 48 R C -2.503 173.821 176.300 0.040 0.000 1.091 48 R CA -2.927 53.183 56.100 0.016 0.000 1.104 48 R CB 0.637 30.935 30.300 -0.003 0.000 1.202 48 R HN 0.088 8.358 8.270 0.001 0.000 0.532 49 P HA 0.294 4.792 4.420 0.130 0.000 0.276 49 P C -1.136 176.214 177.300 0.083 0.000 1.243 49 P CA -1.691 61.471 63.100 0.102 0.000 0.768 49 P CB -0.132 31.652 31.700 0.140 0.000 0.856 50 P HA 0.134 4.619 4.420 0.109 0.000 0.249 50 P C -0.728 176.675 177.300 0.172 0.000 1.686 50 P CA -0.383 62.812 63.100 0.158 0.000 0.873 50 P CB -1.573 30.273 31.700 0.244 0.000 1.828 51 T N -0.468 114.121 114.554 0.059 0.000 2.962 51 T HA -0.266 4.248 4.350 0.273 0.000 0.270 51 T C 0.045 174.739 174.700 -0.010 0.000 1.088 51 T CA 2.678 64.760 62.100 -0.029 0.000 1.127 51 T CB -0.646 67.888 68.868 -0.556 0.000 0.883 51 T HN 0.168 8.304 8.240 -0.001 0.104 0.493 52 Y N 1.104 121.348 120.300 -0.095 0.000 2.176 52 Y HA -0.055 4.431 4.550 -0.106 0.000 0.291 52 Y C -0.583 175.240 175.900 -0.129 0.000 1.122 52 Y CA 2.897 60.926 58.100 -0.118 0.000 1.128 52 Y CB -1.881 36.477 38.460 -0.171 0.000 1.005 52 Y HN -0.218 8.090 8.280 0.101 0.033 0.509 53 P HA -0.038 4.234 4.420 -0.246 0.000 0.242 53 P C 0.819 177.761 177.300 -0.598 0.000 1.197 53 P CA 1.612 64.564 63.100 -0.247 0.000 0.765 53 P CB -0.880 30.755 31.700 -0.109 0.000 0.936 54 T N 1.382 115.859 114.554 -0.128 0.000 2.962 54 T HA -0.321 4.138 4.350 0.181 0.000 0.270 54 T C 1.420 176.093 174.700 -0.045 0.000 1.088 54 T CA 4.650 66.764 62.100 0.024 0.000 1.127 54 T CB -0.464 68.571 68.868 0.278 0.000 0.883 54 T HN -0.391 7.676 8.240 0.049 0.202 0.493 55 K N 1.220 121.601 120.400 -0.031 0.000 2.062 55 K HA -0.197 4.162 4.320 0.065 0.000 0.205 55 K C 2.157 178.796 176.600 0.064 0.000 1.051 55 K CA 2.549 58.868 56.287 0.053 0.000 0.941 55 K CB -0.368 32.202 32.500 0.116 0.000 0.719 55 K HN -0.747 7.453 8.250 -0.019 0.039 0.440 56 Y N -0.126 120.022 120.300 -0.253 0.000 2.128 56 Y HA -0.358 4.187 4.550 -0.008 0.000 0.284 56 Y C 2.493 178.406 175.900 0.021 0.000 1.154 56 Y CA 3.253 61.268 58.100 -0.141 0.000 1.149 56 Y CB -0.354 37.968 38.460 -0.230 0.000 0.976 56 Y HN -0.776 7.484 8.280 -0.034 0.000 0.505 57 F N -3.490 116.608 119.950 0.247 0.000 2.126 57 F HA -0.249 4.352 4.527 0.123 0.000 0.299 57 F C 2.742 178.559 175.800 0.028 0.000 1.096 57 F CA 0.973 59.042 58.000 0.116 0.000 1.255 57 F CB -1.458 37.601 39.000 0.098 0.000 0.997 57 F HN -0.743 7.004 8.300 -0.922 0.000 0.479 58 G N -2.032 106.883 108.800 0.192 0.000 2.442 58 G HA2 -0.405 3.538 3.960 0.075 0.000 0.219 58 G HA3 -0.405 3.762 3.960 0.083 -0.158 0.219 58 G C 1.097 176.031 174.900 0.056 0.000 1.141 58 G CA 1.894 47.051 45.100 0.095 0.000 0.763 58 G HN -0.406 7.990 8.290 0.177 0.000 0.554 59 C N -0.047 119.273 119.300 0.034 0.000 2.413 59 C HA -0.350 4.106 4.460 -0.008 0.000 0.277 59 C C 2.384 177.365 174.990 -0.015 0.000 1.265 59 C CA 4.505 63.512 59.018 -0.018 0.000 1.752 59 C CB -0.849 26.824 27.740 -0.112 0.000 1.998 59 C HN -0.157 7.987 8.230 0.045 0.114 0.489 60 E N 1.520 121.725 120.200 0.008 0.000 2.047 60 E HA -0.196 4.144 4.350 -0.016 0.000 0.191 60 E C 1.151 177.756 176.600 0.008 0.000 0.987 60 E CA 2.622 59.025 56.400 0.005 0.000 0.799 60 E CB 0.150 29.873 29.700 0.038 0.000 0.752 60 E HN -0.589 7.688 8.360 0.046 0.110 0.449 61 L N -7.241 113.984 121.223 0.005 0.000 2.675 61 L HA 0.263 4.635 4.340 0.053 0.000 0.239 61 L C 0.603 177.521 176.870 0.080 0.000 1.151 61 L CA -0.382 54.483 54.840 0.040 0.000 0.905 61 L CB -0.866 41.171 42.059 -0.037 0.000 1.057 61 L HN -0.691 7.539 8.230 -0.001 0.000 0.435 62 G N -2.539 106.289 108.800 0.047 0.000 2.175 62 G HA2 -0.478 3.497 3.960 0.025 0.000 0.265 62 G HA3 -0.478 3.507 3.960 0.043 0.000 0.265 62 G C -0.501 174.432 174.900 0.054 0.000 0.979 62 G CA 0.613 45.738 45.100 0.042 0.000 0.663 62 G HN -0.489 7.601 8.290 0.028 0.217 0.533 63 A N -1.990 120.874 122.820 0.074 0.000 2.350 63 A HA 0.358 4.713 4.320 0.058 0.000 0.318 63 A C -1.874 175.746 177.584 0.060 0.000 1.132 63 A CA -1.598 50.485 52.037 0.077 0.000 0.811 63 A CB 2.433 21.513 19.000 0.134 0.000 1.313 63 A HN -0.445 7.665 8.150 0.078 0.087 0.454 64 Q N -2.363 117.463 119.800 0.044 0.000 3.081 64 Q HA 0.079 4.445 4.340 0.042 0.000 0.219 64 Q C -0.033 175.973 176.000 0.009 0.000 1.169 64 Q CA 0.264 56.086 55.803 0.031 0.000 0.309 64 Q CB 1.689 30.439 28.738 0.021 0.000 5.821 64 Q HN 0.239 8.531 8.270 0.037 0.000 0.320 65 T N -6.661 107.866 114.554 -0.045 0.000 2.787 65 T HA 0.199 4.543 4.350 -0.143 -0.081 0.297 65 T C -1.746 172.784 174.700 -0.284 0.000 1.221 65 T CA -1.672 60.320 62.100 -0.180 0.000 1.006 65 T CB 2.806 71.551 68.868 -0.204 0.000 1.328 65 T HN -0.429 7.792 8.240 -0.032 0.000 0.509 66 Q N 0.555 120.042 119.800 -0.521 0.000 2.315 66 Q HA 0.272 4.470 4.340 -0.237 0.000 0.273 66 Q C -2.282 173.325 176.000 -0.656 0.000 1.053 66 Q CA -0.402 55.166 55.803 -0.391 0.000 0.817 66 Q CB 3.896 32.535 28.738 -0.166 0.000 1.326 66 Q HN 0.550 8.418 8.270 -0.669 0.000 0.423 67 F N 2.355 122.329 119.950 0.041 0.000 2.551 67 F HA 0.214 4.839 4.527 0.163 0.000 0.316 67 F C -1.074 174.794 175.800 0.113 0.000 1.089 67 F CA -1.311 56.716 58.000 0.045 0.000 0.915 67 F CB 3.773 42.680 39.000 -0.155 0.000 1.186 67 F HN 0.046 8.358 8.300 0.021 0.000 0.456 68 D N 2.499 123.199 120.400 0.500 0.000 2.481 68 D HA 0.291 5.053 4.640 0.203 0.000 0.246 68 D C -0.333 176.150 176.300 0.305 0.000 1.109 68 D CA -1.390 52.790 54.000 0.300 0.000 0.845 68 D CB 2.607 43.543 40.800 0.226 0.000 1.160 68 D HN -0.083 8.814 8.370 0.878 0.000 0.534 69 V N 2.271 122.290 119.914 0.176 0.000 2.426 69 V HA 0.072 4.293 4.120 0.168 0.000 0.242 69 V C 0.879 177.032 176.094 0.098 0.000 1.036 69 V CA 1.812 64.189 62.300 0.129 0.000 1.044 69 V CB 0.076 31.935 31.823 0.059 0.000 0.688 69 V HN 0.410 8.682 8.190 0.136 0.000 0.462 70 K N -3.065 117.380 120.400 0.075 0.000 2.504 70 K HA -0.188 4.158 4.320 0.043 0.000 0.195 70 K C 0.054 176.686 176.600 0.053 0.000 1.036 70 K CA 0.742 57.060 56.287 0.052 0.000 0.984 70 K CB -0.654 31.870 32.500 0.040 0.000 0.788 70 K HN 0.167 8.462 8.250 0.076 0.000 0.488 71 N N -3.797 114.948 118.700 0.075 0.000 2.382 71 N HA 0.014 4.772 4.740 0.031 0.000 0.200 71 N C -1.085 174.450 175.510 0.042 0.000 1.122 71 N CA 0.179 53.260 53.050 0.052 0.000 0.870 71 N CB 2.275 40.797 38.487 0.057 0.000 1.176 71 N HN -0.503 7.836 8.380 0.106 0.105 0.474 72 D N -5.697 114.771 120.400 0.114 0.000 3.090 72 D HA -0.401 4.441 4.640 0.299 -0.022 0.215 72 D C -1.765 174.343 176.300 -0.320 0.000 1.140 72 D CA 1.534 55.577 54.000 0.072 0.000 0.937 72 D CB -1.929 38.872 40.800 0.001 0.000 1.108 72 D HN 0.259 8.529 8.370 0.180 0.208 0.420 73 R N -2.130 118.269 120.500 -0.168 0.000 2.387 73 R HA 0.220 4.211 4.340 -0.580 0.000 0.314 73 R C -1.682 174.628 176.300 0.017 0.000 0.958 73 R CA -1.251 54.661 56.100 -0.313 0.000 0.846 73 R CB 1.848 32.093 30.300 -0.090 0.000 1.147 73 R HN -0.812 7.449 8.270 0.069 0.051 0.447 74 Y N 1.973 122.344 120.300 0.119 0.000 2.352 74 Y HA 0.275 4.946 4.550 -0.002 -0.122 0.339 74 Y C -0.916 174.940 175.900 -0.073 0.000 0.992 74 Y CA -3.387 54.740 58.100 0.045 0.000 1.100 74 Y CB 1.663 40.300 38.460 0.295 0.000 1.192 74 Y HN 0.393 8.383 8.280 -0.484 0.000 0.458 75 I N 0.510 121.065 120.570 -0.026 0.000 2.646 75 I HA 0.396 4.654 4.170 0.019 -0.077 0.299 75 I C -1.639 174.430 176.117 -0.080 0.000 1.036 75 I CA -2.734 58.550 61.300 -0.028 0.000 1.074 75 I CB 2.903 40.892 38.000 -0.019 0.000 1.258 75 I HN 0.457 8.491 8.210 -0.115 0.107 0.430 76 V N 3.959 123.880 119.914 0.011 0.000 2.417 76 V HA 0.230 4.328 4.120 -0.035 0.000 0.291 76 V C -0.931 175.224 176.094 0.102 0.000 1.024 76 V CA -2.967 59.359 62.300 0.043 0.000 0.861 76 V CB 2.096 33.992 31.823 0.122 0.000 0.985 76 V HN 1.182 9.288 8.190 0.055 0.117 0.436 77 N N 7.394 126.133 118.700 0.064 0.000 2.292 77 N HA -0.341 4.419 4.740 0.034 0.000 0.242 77 N C -0.121 175.483 175.510 0.157 0.000 1.243 77 N CA 1.820 54.913 53.050 0.071 0.000 0.851 77 N CB 0.423 38.940 38.487 0.050 0.000 1.093 77 N HN 0.523 8.917 8.380 0.022 0.000 0.450 78 G N -0.014 108.819 108.800 0.056 0.000 2.777 78 G HA2 -0.282 3.642 3.960 -0.059 0.000 0.686 78 G HA3 -0.282 3.850 3.960 0.288 0.000 0.686 78 G C -2.482 172.045 174.900 -0.622 0.000 1.177 78 G CA -0.245 44.832 45.100 -0.037 0.000 0.775 78 G HN -0.263 8.033 8.290 0.010 0.000 0.613 79 S N 1.378 116.627 115.700 -0.751 0.000 2.437 79 S HA 0.724 4.834 4.470 -0.601 0.000 0.305 79 S C -0.443 173.614 174.600 -0.905 0.000 1.109 79 S CA -1.172 56.590 58.200 -0.729 0.000 1.099 79 S CB 2.081 65.109 63.200 -0.286 0.000 1.004 79 S HN -0.055 7.991 8.310 -0.441 0.000 0.475 80 H N 4.204 123.283 119.070 0.016 0.000 2.928 80 H HA 0.203 4.767 4.556 0.013 0.000 0.371 80 H C -1.957 173.378 175.328 0.012 0.000 1.186 80 H CA -1.639 54.418 56.048 0.015 0.000 1.134 80 H CB 3.027 32.802 29.762 0.021 0.000 1.824 80 H HN 0.693 8.742 8.280 -0.385 0.000 0.554 81 E N 0.006 120.278 120.200 0.120 0.000 2.283 81 E HA 0.149 4.530 4.350 0.053 0.000 0.267 81 E C 0.870 177.510 176.600 0.066 0.000 1.045 81 E CA -2.107 54.334 56.400 0.068 0.000 0.884 81 E CB 2.379 32.106 29.700 0.045 0.000 1.106 81 E HN 0.078 8.514 8.360 0.126 0.000 0.408 82 A N 4.040 126.888 122.820 0.046 0.000 1.917 82 A HA -0.383 3.957 4.320 0.034 0.000 0.219 82 A C 1.660 179.258 177.584 0.023 0.000 1.182 82 A CA 3.937 55.993 52.037 0.033 0.000 0.633 82 A CB -0.645 18.370 19.000 0.026 0.000 0.819 82 A HN 0.841 9.015 8.150 0.040 0.000 0.448 83 N N -3.784 114.931 118.700 0.024 0.000 2.205 83 N HA -0.324 4.424 4.740 0.014 0.000 0.186 83 N C 2.177 177.698 175.510 0.018 0.000 1.015 83 N CA 3.138 56.199 53.050 0.018 0.000 0.862 83 N CB -0.785 37.713 38.487 0.019 0.000 0.986 83 N HN 0.288 8.680 8.380 0.027 0.004 0.429 84 K N 0.452 120.870 120.400 0.030 0.000 2.097 84 K HA -0.232 4.103 4.320 0.024 0.000 0.205 84 K C 1.952 178.555 176.600 0.004 0.000 1.050 84 K CA 2.924 59.229 56.287 0.031 0.000 0.938 84 K CB -0.071 32.471 32.500 0.070 0.000 0.718 84 K HN -0.428 7.717 8.250 0.041 0.129 0.442 85 L N -2.024 119.196 121.223 -0.005 0.000 2.083 85 L HA -0.289 3.997 4.340 -0.089 0.000 0.209 85 L C 2.557 179.389 176.870 -0.063 0.000 1.083 85 L CA 2.999 57.804 54.840 -0.057 0.000 0.752 85 L CB -0.690 41.339 42.059 -0.050 0.000 0.899 85 L HN -0.345 7.813 8.230 0.019 0.083 0.433 86 Q N -1.248 118.533 119.800 -0.031 0.000 2.119 86 Q HA -0.368 3.953 4.340 -0.033 0.000 0.201 86 Q C 2.647 178.642 176.000 -0.007 0.000 0.972 86 Q CA 3.291 59.082 55.803 -0.021 0.000 0.847 86 Q CB -0.351 28.384 28.738 -0.006 0.000 0.903 86 Q HN -0.420 7.828 8.270 -0.016 0.013 0.433 87 D N 0.313 120.711 120.400 -0.003 0.000 2.097 87 D HA -0.247 4.397 4.640 0.006 0.000 0.195 87 D C 2.323 178.629 176.300 0.010 0.000 0.989 87 D CA 3.335 57.337 54.000 0.004 0.000 0.827 87 D CB 0.105 40.907 40.800 0.005 0.000 0.966 87 D HN -0.698 7.579 8.370 -0.004 0.090 0.456 88 M N -2.111 117.491 119.600 0.003 0.000 2.123 88 M HA -0.269 4.227 4.480 0.027 0.000 0.263 88 M C 2.061 178.407 176.300 0.076 0.000 1.069 88 M CA 3.732 59.048 55.300 0.027 0.000 1.133 88 M CB -0.226 32.380 32.600 0.010 0.000 1.356 88 M HN -0.758 7.525 8.290 -0.011 0.000 0.415 89 L N -0.821 120.414 121.223 0.019 0.000 2.131 89 L HA -0.432 3.995 4.340 0.145 0.000 0.210 89 L C 1.713 178.663 176.870 0.133 0.000 1.092 89 L CA 2.396 57.266 54.840 0.049 0.000 0.759 89 L CB -0.103 41.886 42.059 -0.117 0.000 0.903 89 L HN -0.197 8.006 8.230 -0.044 0.000 0.435 90 D N -1.562 118.883 120.400 0.076 0.000 2.144 90 D HA -0.224 4.469 4.640 0.089 0.000 0.199 90 D C 2.108 178.465 176.300 0.095 0.000 0.984 90 D CA 3.474 57.520 54.000 0.078 0.000 0.834 90 D CB -0.418 40.403 40.800 0.034 0.000 0.955 90 D HN 0.246 8.433 8.370 0.038 0.205 0.465 91 G N -1.745 107.102 108.800 0.079 0.000 2.432 91 G HA2 -0.299 3.668 3.960 0.011 0.000 0.219 91 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.219 91 G C 1.384 176.324 174.900 0.066 0.000 1.135 91 G CA 1.874 46.995 45.100 0.034 0.000 0.767 91 G HN -0.633 7.583 8.290 0.072 0.117 0.550 92 F N 1.964 121.957 119.950 0.072 0.000 2.113 92 F HA -0.246 4.340 4.527 0.098 0.000 0.297 92 F C 2.044 177.952 175.800 0.179 0.000 1.103 92 F CA 2.759 60.824 58.000 0.108 0.000 1.248 92 F CB 0.314 39.382 39.000 0.114 0.000 0.999 92 F HN -0.939 7.431 8.300 0.319 0.121 0.475 93 I N -0.464 120.370 120.570 0.440 0.000 2.394 93 I HA -0.611 4.140 4.170 0.969 0.000 0.251 93 I C 1.194 177.420 176.117 0.182 0.000 1.136 93 I CA 4.087 65.713 61.300 0.544 0.000 1.425 93 I CB -0.168 38.049 38.000 0.362 0.000 1.079 93 I HN -0.546 7.885 8.210 0.368 0.000 0.425 94 K N -1.638 118.802 120.400 0.067 0.000 2.211 94 K HA -0.429 3.794 4.320 -0.161 0.000 0.204 94 K C 2.424 178.998 176.600 -0.044 0.000 1.047 94 K CA 3.239 59.487 56.287 -0.064 0.000 0.935 94 K CB -0.668 31.815 32.500 -0.029 0.000 0.728 94 K HN -0.035 8.185 8.250 0.114 0.099 0.452 95 K N -2.744 117.714 120.400 0.096 0.000 2.147 95 K HA -0.244 4.103 4.320 0.045 0.000 0.205 95 K C 1.413 178.121 176.600 0.180 0.000 1.049 95 K CA 2.325 58.686 56.287 0.124 0.000 0.936 95 K CB -0.019 32.590 32.500 0.181 0.000 0.722 95 K HN -0.454 7.743 8.250 0.170 0.155 0.446 96 F N -6.686 113.282 119.950 0.031 0.000 2.619 96 F HA 0.368 4.907 4.527 0.019 0.000 0.281 96 F C 1.000 176.790 175.800 -0.017 0.000 1.065 96 F CA -0.117 57.893 58.000 0.016 0.000 1.304 96 F CB 1.355 40.373 39.000 0.031 0.000 1.059 96 F HN -0.665 7.860 8.300 0.407 0.019 0.648 97 V N -1.057 117.913 119.914 -1.573 0.000 2.287 97 V HA -0.296 3.243 4.120 -0.969 0.000 0.248 97 V C 0.801 176.625 176.094 -0.450 0.000 1.053 97 V CA 3.159 64.834 62.300 -1.041 0.000 1.027 97 V CB -0.012 31.248 31.823 -0.939 0.000 0.646 97 V HN -0.099 6.807 8.190 -2.140 0.000 0.447 98 L N -1.551 119.479 121.223 -0.322 0.000 2.436 98 L HA -0.039 4.200 4.340 -0.168 0.000 0.244 98 L C -0.332 176.461 176.870 -0.129 0.000 1.396 98 L CA -1.036 53.697 54.840 -0.179 0.000 1.217 98 L CB -3.481 38.502 42.059 -0.127 0.000 1.420 98 L HN -0.619 7.404 8.230 -0.346 0.000 0.434 99 C N 2.599 121.806 119.300 -0.155 0.000 2.700 99 C HA -0.011 4.429 4.460 -0.034 0.000 0.397 99 C C -0.559 174.415 174.990 -0.027 0.000 1.301 99 C CA -0.775 58.187 59.018 -0.093 0.000 2.219 99 C CB 1.960 29.550 27.740 -0.249 0.000 2.699 99 C HN 0.526 8.570 8.230 -0.214 0.057 0.669 100 P HA -0.017 4.421 4.420 0.031 0.000 0.238 100 P C -1.609 175.750 177.300 0.100 0.000 1.714 100 P CA 1.110 64.248 63.100 0.063 0.000 0.908 100 P CB -1.806 29.941 31.700 0.079 0.000 1.893 101 E N -2.360 117.884 120.200 0.073 0.000 1.338 101 E HA 0.054 4.457 4.350 0.088 0.000 0.206 101 E C -0.923 175.704 176.600 0.045 0.000 0.983 101 E CA 1.215 57.682 56.400 0.112 0.000 1.002 101 E CB 1.563 31.442 29.700 0.297 0.000 4.624 101 E HN 0.648 8.920 8.360 0.015 0.098 0.692 102 C N -2.467 116.802 119.300 -0.050 0.000 2.994 102 C HA 0.311 4.745 4.460 -0.044 0.000 0.250 102 C C 0.240 175.161 174.990 -0.116 0.000 1.814 102 C CA -1.393 57.568 59.018 -0.095 0.000 1.730 102 C CB 2.139 29.762 27.740 -0.196 0.000 3.258 102 C HN -0.704 7.474 8.230 -0.086 0.000 0.472 103 E N 4.197 124.343 120.200 -0.089 0.000 2.975 103 E HA -0.144 4.125 4.350 -0.136 0.000 0.301 103 E C -1.852 174.702 176.600 -0.077 0.000 1.554 103 E CA 0.794 57.135 56.400 -0.098 0.000 1.716 103 E CB -2.477 27.180 29.700 -0.073 0.000 1.365 103 E HN 0.214 8.538 8.360 -0.060 0.000 0.469 104 N N -0.533 118.122 118.700 -0.076 0.000 2.539 104 N HA 0.086 4.794 4.740 -0.055 0.000 0.326 104 N C -2.431 173.049 175.510 -0.051 0.000 0.622 104 N CA 0.675 53.693 53.050 -0.055 0.000 1.237 104 N CB 0.426 38.891 38.487 -0.037 0.000 1.806 104 N HN 0.324 8.555 8.380 -0.090 0.095 1.552 105 P HA 0.106 4.510 4.420 -0.026 0.000 0.275 105 P C -1.621 175.652 177.300 -0.046 0.000 1.228 105 P CA -0.158 62.921 63.100 -0.035 0.000 0.786 105 P CB 0.654 32.341 31.700 -0.023 0.000 0.927 106 E N 0.321 120.502 120.200 -0.031 0.000 2.351 106 E HA -0.093 4.231 4.350 -0.044 0.000 0.266 106 E C -0.681 175.906 176.600 -0.023 0.000 1.031 106 E CA 0.240 56.623 56.400 -0.028 0.000 0.911 106 E CB 0.076 29.771 29.700 -0.009 0.000 0.986 106 E HN 0.037 8.385 8.360 -0.021 0.000 0.446 107 T N 2.582 117.115 114.554 -0.036 0.000 2.949 107 T HA 0.181 4.546 4.350 -0.006 -0.019 0.287 107 T C -0.833 173.885 174.700 0.029 0.000 1.034 107 T CA -2.016 60.072 62.100 -0.021 0.000 1.018 107 T CB 2.290 71.101 68.868 -0.096 0.000 1.135 107 T HN -0.050 8.157 8.240 -0.055 0.000 0.532 108 D N 0.575 121.011 120.400 0.061 0.000 2.340 108 D HA 0.443 5.138 4.640 0.092 0.000 0.243 108 D C -1.457 174.921 176.300 0.130 0.000 0.988 108 D CA -0.637 53.421 54.000 0.097 0.000 0.959 108 D CB 4.403 45.263 40.800 0.099 0.000 1.226 108 D HN 0.537 8.847 8.370 0.063 0.098 0.509 109 L N -3.742 117.556 121.223 0.126 0.000 2.381 109 L HA 0.803 5.341 4.340 0.075 -0.154 0.274 109 L C -1.511 175.408 176.870 0.082 0.000 0.988 109 L CA -1.463 53.427 54.840 0.083 0.000 0.824 109 L CB 2.577 44.673 42.059 0.062 0.000 1.263 109 L HN 0.044 8.343 8.230 0.115 0.000 0.410 110 H N 0.165 119.270 119.070 0.058 0.000 2.587 110 H HA 0.383 4.959 4.556 0.034 0.000 0.325 110 H C -1.040 174.309 175.328 0.034 0.000 1.012 110 H CA -1.877 54.195 56.048 0.041 0.000 1.213 110 H CB 1.430 31.218 29.762 0.044 0.000 1.431 110 H HN 0.151 8.153 8.280 -0.284 0.107 0.492 111 V N 6.398 126.311 119.914 -0.001 0.000 2.407 111 V HA 0.165 4.370 4.120 -0.103 -0.147 0.278 111 V C -0.165 175.963 176.094 0.057 0.000 1.037 111 V CA -0.602 61.681 62.300 -0.027 0.000 0.900 111 V CB 0.852 32.657 31.823 -0.030 0.000 0.983 111 V HN 0.408 8.626 8.190 0.046 0.000 0.459 112 N N 8.358 127.096 118.700 0.064 0.000 2.426 112 N HA 0.417 5.208 4.740 0.086 0.000 0.275 112 N C -1.133 174.397 175.510 0.034 0.000 1.019 112 N CA -1.864 51.231 53.050 0.075 0.000 0.941 112 N CB 1.688 40.233 38.487 0.097 0.000 1.123 112 N HN 0.200 8.599 8.380 0.031 0.000 0.486 113 P HA 0.044 4.468 4.420 0.005 0.000 0.222 113 P C 0.459 177.765 177.300 0.010 0.000 1.153 113 P CA 1.296 64.403 63.100 0.012 0.000 0.798 113 P CB 0.465 32.171 31.700 0.010 0.000 0.796 114 K N -0.749 119.661 120.400 0.017 0.000 2.057 114 K HA -0.188 4.137 4.320 0.008 0.000 0.206 114 K C 1.404 178.011 176.600 0.012 0.000 1.050 114 K CA 1.839 58.134 56.287 0.013 0.000 0.935 114 K CB -0.230 32.280 32.500 0.017 0.000 0.715 114 K HN 0.049 8.291 8.250 0.023 0.022 0.439 115 K N -2.707 117.704 120.400 0.017 0.000 2.374 115 K HA -0.025 4.301 4.320 0.010 0.000 0.196 115 K C -0.577 176.027 176.600 0.006 0.000 1.023 115 K CA -0.101 56.194 56.287 0.014 0.000 1.103 115 K CB 0.189 32.704 32.500 0.024 0.000 0.848 115 K HN -0.452 7.813 8.250 0.025 0.000 0.528 116 Q N -1.738 118.064 119.800 0.004 0.000 2.451 116 Q HA -0.314 4.040 4.340 -0.007 -0.018 0.305 116 Q C -1.729 174.266 176.000 -0.009 0.000 1.345 116 Q CA 1.396 57.196 55.803 -0.006 0.000 0.854 116 Q CB -1.818 26.915 28.738 -0.009 0.000 1.162 116 Q HN -0.185 7.909 8.270 0.008 0.181 0.440 117 T N -7.292 107.258 114.554 -0.008 0.000 2.864 117 T HA 0.328 4.666 4.350 -0.020 0.000 0.299 117 T C -2.047 172.626 174.700 -0.044 0.000 1.166 117 T CA -2.254 59.834 62.100 -0.019 0.000 1.007 117 T CB 2.847 71.710 68.868 -0.007 0.000 1.219 117 T HN -0.507 7.732 8.240 -0.000 0.000 0.506 118 I N -0.772 119.758 120.570 -0.067 0.000 2.392 118 I HA 0.111 4.196 4.170 -0.141 0.000 0.295 118 I C -1.044 174.944 176.117 -0.214 0.000 0.985 118 I CA -0.701 60.522 61.300 -0.129 0.000 1.221 118 I CB 1.916 39.857 38.000 -0.098 0.000 1.366 118 I HN 0.603 8.785 8.210 -0.048 0.000 0.467 119 G N 5.463 113.950 108.800 -0.522 0.000 2.434 119 G HA2 0.235 4.141 3.960 -0.285 0.000 0.330 119 G HA3 0.235 3.090 3.960 -1.890 -0.029 0.330 119 G C -2.435 172.242 174.900 -0.372 0.000 1.155 119 G CA -1.840 42.810 45.100 -0.751 0.000 0.917 119 G HN 0.739 8.521 8.290 -0.599 0.148 0.493 120 N N 1.397 120.116 118.700 0.031 0.000 2.430 120 N HA 0.215 5.163 4.740 0.108 -0.143 0.290 120 N C -2.086 173.637 175.510 0.355 0.000 1.063 120 N CA -0.387 52.768 53.050 0.175 0.000 0.883 120 N CB 2.918 41.511 38.487 0.176 0.000 1.465 120 N HN -0.499 7.910 8.380 0.148 0.060 0.493 121 S N 5.122 120.981 115.700 0.265 0.000 2.521 121 S HA 0.417 5.322 4.470 0.537 -0.113 0.295 121 S C -2.517 172.155 174.600 0.120 0.000 1.098 121 S CA -1.465 56.916 58.200 0.302 0.000 0.999 121 S CB 2.712 66.071 63.200 0.265 0.000 1.034 121 S HN 1.090 9.410 8.310 0.203 0.111 0.483 122 C N 6.398 125.767 119.300 0.116 0.000 2.351 122 C HA 0.214 4.664 4.460 -0.016 0.000 0.326 122 C C -1.008 174.020 174.990 0.063 0.000 1.272 122 C CA -2.959 56.071 59.018 0.021 0.000 1.650 122 C CB 2.928 30.637 27.740 -0.052 0.000 2.257 122 C HN 0.783 9.257 8.230 0.273 -0.080 0.505 123 K N 7.059 127.481 120.400 0.037 0.000 3.165 123 K HA -0.050 4.299 4.320 0.048 0.000 0.270 123 K C -1.338 175.280 176.600 0.031 0.000 1.111 123 K CA 0.212 56.521 56.287 0.038 0.000 1.216 123 K CB -2.103 30.413 32.500 0.028 0.000 1.229 123 K HN 0.269 8.532 8.250 0.020 0.000 0.435 124 A N -1.561 121.282 122.820 0.038 0.000 2.027 124 A HA 0.225 4.559 4.320 0.023 0.000 0.196 124 A C 0.159 177.769 177.584 0.044 0.000 1.573 124 A CA 1.085 53.141 52.037 0.031 0.000 1.097 124 A CB 1.371 20.383 19.000 0.018 0.000 1.196 124 A HN 0.122 8.194 8.150 0.054 0.110 0.462 125 C N -1.675 117.667 119.300 0.069 0.000 3.911 125 C HA 0.269 4.760 4.460 0.052 0.000 0.318 125 C C 0.954 175.995 174.990 0.085 0.000 1.643 125 C CA -0.515 58.547 59.018 0.073 0.000 1.845 125 C CB 1.474 29.267 27.740 0.088 0.000 2.981 125 C HN -0.296 7.985 8.230 0.086 0.000 0.656 126 G N 0.928 109.789 108.800 0.102 0.000 2.217 126 G HA2 -0.407 3.606 3.960 0.088 0.000 0.246 126 G HA3 -0.407 3.592 3.960 0.064 0.000 0.246 126 G C -0.356 174.634 174.900 0.150 0.000 0.990 126 G CA 0.422 45.580 45.100 0.096 0.000 0.627 126 G HN -0.555 7.796 8.290 0.102 0.000 0.522 127 Y N 1.454 121.772 120.300 0.030 0.000 2.222 127 Y HA -0.495 4.075 4.550 0.033 0.000 0.238 127 Y C 0.166 176.098 175.900 0.053 0.000 1.319 127 Y CA 2.110 60.233 58.100 0.038 0.000 1.016 127 Y CB -0.087 38.397 38.460 0.039 0.000 0.810 127 Y HN -0.199 8.130 8.280 0.241 0.096 0.526 128 R N 0.521 121.289 120.500 0.448 0.000 2.229 128 R HA -0.506 4.164 4.340 0.405 -0.087 0.253 128 R C -0.727 175.663 176.300 0.149 0.000 0.950 128 R CA 0.571 56.857 56.100 0.311 0.000 0.872 128 R CB -0.992 29.397 30.300 0.149 0.000 2.325 128 R HN -0.017 8.658 8.270 0.517 -0.095 0.531 129 G N 2.538 111.476 108.800 0.229 0.000 3.481 129 G HA2 0.187 4.165 3.960 0.030 0.000 0.180 129 G HA3 0.187 4.025 3.960 -0.203 0.000 0.180 129 G C -2.405 172.597 174.900 0.170 0.000 1.345 129 G CA 0.238 45.364 45.100 0.044 0.000 1.104 129 G HN 0.755 9.217 8.290 0.515 0.137 0.749 130 M N 0.729 120.417 119.600 0.146 0.000 2.602 130 M HA 0.140 4.710 4.480 0.028 -0.073 0.312 130 M C -1.514 174.869 176.300 0.139 0.000 1.181 130 M CA -0.531 54.826 55.300 0.094 0.000 0.910 130 M CB 3.899 36.534 32.600 0.058 0.000 1.723 130 M HN -0.122 8.238 8.290 0.117 0.000 0.459 131 L N 3.527 124.779 121.223 0.048 0.000 2.295 131 L HA 0.275 4.704 4.340 0.148 0.000 0.281 131 L C -2.334 174.564 176.870 0.047 0.000 1.018 131 L CA -0.232 54.651 54.840 0.073 0.000 0.841 131 L CB 0.890 42.954 42.059 0.008 0.000 1.218 131 L HN 1.038 9.114 8.230 -0.028 0.136 0.424 132 D N 2.241 122.695 120.400 0.090 0.000 1.974 132 D HA -0.018 4.651 4.640 0.048 0.000 0.164 132 D C 0.089 176.459 176.300 0.116 0.000 1.481 132 D CA 1.061 55.105 54.000 0.073 0.000 0.943 132 D CB 1.314 42.140 40.800 0.043 0.000 2.977 132 D HN 0.332 8.783 8.370 0.135 0.000 0.214 133 T N -0.477 114.148 114.554 0.117 0.000 12.655 133 T HA -0.387 4.049 4.350 0.144 0.000 0.417 133 T C -0.247 174.573 174.700 0.201 0.000 1.457 133 T CA 2.825 65.017 62.100 0.153 0.000 2.398 133 T CB -0.303 68.666 68.868 0.168 0.000 2.819 133 T HN 0.003 8.302 8.240 0.099 0.000 0.750 134 H N -2.159 116.939 119.070 0.048 0.000 2.838 134 H HA 0.111 4.645 4.556 -0.037 0.000 0.269 134 H C -2.086 173.317 175.328 0.125 0.000 1.463 134 H CA 0.153 56.200 56.048 -0.000 0.000 1.141 134 H CB 1.749 31.469 29.762 -0.070 0.000 1.821 134 H HN 0.117 8.413 8.280 0.181 0.093 0.544 135 H N 0.548 119.720 119.070 0.170 0.000 3.643 135 H HA -0.147 4.439 4.556 0.050 0.000 0.219 135 H C 0.149 175.535 175.328 0.097 0.000 1.120 135 H CA 0.278 56.389 56.048 0.105 0.000 1.448 135 H CB -1.906 27.935 29.762 0.132 0.000 1.639 135 H HN 0.155 8.372 8.280 -0.106 0.000 0.574 136 K N 1.698 122.205 120.400 0.179 0.000 2.283 136 K HA 0.364 4.790 4.320 0.176 0.000 0.257 136 K C -0.278 176.326 176.600 0.008 0.000 1.066 136 K CA -2.502 53.868 56.287 0.138 0.000 0.891 136 K CB 3.453 36.053 32.500 0.166 0.000 1.438 136 K HN -0.050 8.293 8.250 0.161 0.004 0.464 137 L N -1.904 119.341 121.223 0.038 0.000 2.369 137 L HA -0.321 3.707 4.340 -0.520 0.000 0.220 137 L C 1.597 178.372 176.870 -0.157 0.000 1.119 137 L CA 2.878 57.601 54.840 -0.195 0.000 0.780 137 L CB -0.582 41.440 42.059 -0.062 0.000 0.906 137 L HN 0.731 9.131 8.230 0.284 0.000 0.442 138 C N -0.273 118.952 119.300 -0.126 0.000 2.413 138 C HA -0.474 3.839 4.460 -0.245 0.000 0.277 138 C C 2.152 177.118 174.990 -0.040 0.000 1.265 138 C CA 5.207 64.146 59.018 -0.131 0.000 1.752 138 C CB -0.988 26.718 27.740 -0.057 0.000 1.998 138 C HN -0.096 8.025 8.230 -0.058 0.074 0.489 139 T N 1.802 116.368 114.554 0.021 0.000 2.777 139 T HA -0.237 4.132 4.350 0.032 0.000 0.266 139 T C 1.400 176.210 174.700 0.184 0.000 1.040 139 T CA 5.361 67.509 62.100 0.081 0.000 1.141 139 T CB -0.220 68.706 68.868 0.097 0.000 0.868 139 T HN 0.236 8.471 8.240 0.008 0.009 0.444 140 F N 0.340 120.211 119.950 -0.132 0.000 2.095 140 F HA -0.276 4.154 4.527 -0.163 0.000 0.298 140 F C 2.703 178.422 175.800 -0.136 0.000 1.104 140 F CA 2.240 60.148 58.000 -0.154 0.000 1.232 140 F CB -0.655 38.234 39.000 -0.185 0.000 0.987 140 F HN -0.754 7.661 8.300 0.313 0.073 0.475 141 I N -3.057 117.554 120.570 0.068 0.000 2.252 141 I HA -0.425 3.730 4.170 -0.025 0.000 0.245 141 I C 1.473 177.566 176.117 -0.039 0.000 1.102 141 I CA 3.424 64.709 61.300 -0.027 0.000 1.385 141 I CB -0.407 37.536 38.000 -0.095 0.000 1.064 141 I HN -0.122 8.129 8.210 0.067 0.000 0.414 142 L N -0.949 120.254 121.223 -0.034 0.000 2.351 142 L HA -0.222 4.092 4.340 -0.044 0.000 0.220 142 L C 0.122 176.967 176.870 -0.042 0.000 1.127 142 L CA 2.270 57.088 54.840 -0.038 0.000 0.786 142 L CB -0.285 41.757 42.059 -0.029 0.000 0.914 142 L HN 0.089 8.136 8.230 -0.024 0.169 0.443 143 K N -3.745 116.623 120.400 -0.053 0.000 2.504 143 K HA -0.179 4.096 4.320 -0.075 0.000 0.195 143 K C 0.373 176.933 176.600 -0.066 0.000 1.036 143 K CA 0.936 57.176 56.287 -0.078 0.000 0.984 143 K CB -0.471 31.951 32.500 -0.130 0.000 0.788 143 K HN -0.683 7.359 8.250 -0.044 0.181 0.488 144 N N 0.755 119.424 118.700 -0.051 0.000 2.898 144 N HA 0.313 5.027 4.740 -0.042 0.000 0.245 144 N C -2.280 173.213 175.510 -0.028 0.000 1.185 144 N CA -1.581 51.445 53.050 -0.040 0.000 0.879 144 N CB 0.859 39.323 38.487 -0.037 0.000 1.157 144 N HN -0.061 8.096 8.380 -0.048 0.194 0.503 145 P HA 0.349 4.762 4.420 -0.011 0.000 0.276 145 P C -1.752 175.544 177.300 -0.006 0.000 1.235 145 P CA -1.276 61.816 63.100 -0.014 0.000 0.772 145 P CB -0.459 31.233 31.700 -0.015 0.000 0.871 146 P HA 0.125 4.549 4.420 0.005 0.000 0.293 146 P C -1.567 175.739 177.300 0.009 0.000 1.298 146 P CA -0.725 62.381 63.100 0.009 0.000 0.757 146 P CB 1.202 32.915 31.700 0.022 0.000 1.262 147 E N -0.548 119.659 120.200 0.011 0.000 2.260 147 E HA 0.181 4.535 4.350 0.007 0.000 0.266 147 E C -1.167 175.440 176.600 0.011 0.000 0.887 147 E CA -0.523 55.882 56.400 0.008 0.000 0.777 147 E CB 1.417 31.120 29.700 0.004 0.000 1.205 147 E HN 0.117 8.484 8.360 0.013 0.000 0.414 148 N N 2.400 121.106 118.700 0.012 0.000 2.902 148 N HA 0.286 5.032 4.740 0.010 0.000 0.268 148 N C -1.022 174.493 175.510 0.008 0.000 1.450 148 N CA -0.235 52.822 53.050 0.011 0.000 0.819 148 N CB 1.640 40.137 38.487 0.016 0.000 1.540 148 N HN 0.064 8.451 8.380 0.011 0.000 0.545 149 S N -1.468 114.236 115.700 0.007 0.000 3.287 149 S HA 0.266 4.739 4.470 0.005 0.000 0.324 149 S C -1.453 173.149 174.600 0.004 0.000 1.205 149 S CA -0.056 58.147 58.200 0.005 0.000 1.020 149 S CB 1.437 64.639 63.200 0.004 0.000 1.398 149 S HN -0.014 8.301 8.310 0.007 0.000 0.679 150 D N 0.255 120.656 120.400 0.003 0.000 2.402 150 D HA 0.327 4.968 4.640 0.001 0.000 0.216 150 D C -1.484 174.816 176.300 0.001 0.000 1.128 150 D CA 0.360 54.361 54.000 0.002 0.000 0.833 150 D CB 0.555 41.356 40.800 0.001 0.000 0.971 150 D HN 0.121 8.493 8.370 0.003 0.000 0.503 151 S N -1.752 113.949 115.700 0.002 0.000 2.656 151 S HA -0.004 4.467 4.470 0.001 0.000 0.265 151 S C -0.429 174.172 174.600 0.002 0.000 1.110 151 S CA 0.212 58.413 58.200 0.002 0.000 0.821 151 S CB 1.042 64.243 63.200 0.001 0.000 1.099 151 S HN -0.551 7.690 8.310 0.002 0.070 0.471 152 G N 1.874 110.676 108.800 0.003 0.000 2.270 152 G HA2 -0.149 3.813 3.960 0.003 0.000 0.224 152 G HA3 -0.149 3.813 3.960 0.003 0.000 0.224 152 G C -0.320 174.582 174.900 0.004 0.000 1.079 152 G CA -0.084 45.018 45.100 0.003 0.000 0.807 152 G HN 0.292 8.584 8.290 0.002 0.000 0.492 153 T N -0.765 113.791 114.554 0.004 0.000 2.933 153 T HA -0.246 4.107 4.350 0.005 0.000 0.263 153 T C 0.030 174.733 174.700 0.006 0.000 0.925 153 T CA 0.538 62.641 62.100 0.005 0.000 1.156 153 T CB -0.789 68.081 68.868 0.003 0.000 0.916 153 T HN -0.358 7.884 8.240 0.003 0.000 0.601 154 G N 5.665 114.469 108.800 0.007 0.000 2.350 154 G HA2 -0.163 3.802 3.960 0.009 0.000 0.274 154 G HA3 -0.163 3.801 3.960 0.007 0.000 0.274 154 G C -1.992 172.913 174.900 0.007 0.000 1.621 154 G CA -0.316 44.789 45.100 0.008 0.000 0.935 154 G HN -0.180 8.114 8.290 0.007 0.000 0.694 155 K N -0.596 119.809 120.400 0.008 0.000 1.615 155 K HA 0.120 4.444 4.320 0.007 0.000 0.100 155 K C -0.112 176.493 176.600 0.009 0.000 2.253 155 K CA -0.265 56.026 56.287 0.008 0.000 1.055 155 K CB 0.626 33.130 32.500 0.007 0.000 2.464 155 K HN 0.308 8.564 8.250 0.009 0.000 0.379 156 K N 0.000 120.406 120.400 0.010 0.000 2.780 156 K HA 0.000 4.326 4.320 0.009 0.000 0.191 156 K CA 0.000 56.294 56.287 0.011 0.000 0.838 156 K CB 0.000 32.508 32.500 0.013 0.000 1.064 156 K HN 0.000 8.256 8.250 0.010 0.000 0.543