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 2kn4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQYKLILNGK TLKGETTTEA VDAATAEKVF KQYANDNGVD GEWTYDDATK DATA SEQUENCE TFTVTEGSHH HHHHMDVEGM TSLKVDNLTY RTSPDTLRRV FEKYGRVGDV DATA SEQUENCE YIPRDRYTKE SRGFAFVRFH DKRDAEDAMD AMDGAVLDGR ELRVQMARYG DATA SEQUENCE RPPDSHHS 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 4.547 4.480 0.112 0.000 0.227 1 M C 0.000 176.473 176.300 0.289 0.000 1.140 1 M CA 0.000 55.424 55.300 0.207 0.000 0.988 1 M CB 0.000 32.809 32.600 0.349 0.000 1.302 2 Q N 3.909 123.809 119.800 0.167 0.000 2.441 2 Q HA 0.292 5.036 4.340 0.246 -0.256 0.234 2 Q C -0.974 175.167 176.000 0.234 0.000 1.078 2 Q CA -1.030 54.892 55.803 0.199 0.000 0.907 2 Q CB 0.575 29.380 28.738 0.112 0.000 1.269 2 Q HN 0.317 8.639 8.270 0.086 0.000 0.502 3 Y N 7.257 127.722 120.300 0.275 0.000 2.319 3 Y HA -0.038 4.729 4.550 0.361 0.000 0.328 3 Y C -0.280 175.909 175.900 0.482 0.000 1.133 3 Y CA 0.422 58.800 58.100 0.464 0.000 1.265 3 Y CB 1.282 40.161 38.460 0.698 0.000 1.218 3 Y HN 0.166 8.835 8.280 0.648 0.000 0.508 4 K N 4.211 124.819 120.400 0.346 0.000 2.227 4 K HA 0.468 5.026 4.320 0.053 -0.206 0.280 4 K C -1.561 174.961 176.600 -0.130 0.000 1.041 4 K CA -1.554 54.783 56.287 0.083 0.000 0.905 4 K CB 1.056 33.565 32.500 0.014 0.000 1.068 4 K HN 0.038 8.442 8.250 0.256 0.000 0.470 5 L N 8.424 129.319 121.223 -0.546 0.000 2.264 5 L HA 0.535 4.680 4.340 -0.591 -0.160 0.289 5 L C -1.860 174.803 176.870 -0.344 0.000 1.044 5 L CA -1.194 53.203 54.840 -0.739 0.000 0.807 5 L CB 2.212 43.508 42.059 -1.272 0.000 1.192 5 L HN 1.088 8.926 8.230 -0.461 0.116 0.425 6 I N 7.558 127.996 120.570 -0.221 0.000 2.281 6 I HA 0.097 4.181 4.170 -0.144 0.000 0.293 6 I C -1.209 174.805 176.117 -0.170 0.000 1.085 6 I CA -2.349 58.857 61.300 -0.157 0.000 1.257 6 I CB -1.254 36.681 38.000 -0.109 0.000 1.430 6 I HN 1.107 9.091 8.210 -0.178 0.120 0.489 7 L N 8.459 129.598 121.223 -0.141 0.000 2.385 7 L HA -0.003 4.244 4.340 -0.155 0.000 0.285 7 L C -1.199 175.614 176.870 -0.094 0.000 1.125 7 L CA 0.207 54.980 54.840 -0.113 0.000 0.890 7 L CB -1.371 40.665 42.059 -0.039 0.000 1.251 7 L HN 0.673 8.826 8.230 -0.128 0.000 0.445 8 N N 4.656 123.287 118.700 -0.115 0.000 2.546 8 N HA 0.209 4.904 4.740 -0.074 0.000 0.286 8 N C -0.419 175.035 175.510 -0.094 0.000 1.259 8 N CA -1.665 51.330 53.050 -0.093 0.000 0.939 8 N CB 0.358 38.789 38.487 -0.093 0.000 1.243 8 N HN -0.169 8.119 8.380 -0.154 0.000 0.511 9 G N -0.535 108.213 108.800 -0.087 0.000 2.580 9 G HA2 0.225 4.125 3.960 -0.101 0.000 0.278 9 G HA3 0.225 4.141 3.960 -0.073 0.000 0.278 9 G C -0.499 174.354 174.900 -0.077 0.000 1.212 9 G CA -0.909 44.140 45.100 -0.085 0.000 0.939 9 G HN -0.506 7.658 8.290 -0.075 0.081 0.513 10 K N -1.283 119.068 120.400 -0.083 0.000 2.243 10 K HA -0.030 4.235 4.320 -0.091 0.000 0.201 10 K C 1.248 177.814 176.600 -0.057 0.000 1.051 10 K CA 2.305 58.542 56.287 -0.084 0.000 0.970 10 K CB 0.413 32.851 32.500 -0.103 0.000 0.755 10 K HN 0.541 9.223 8.250 -0.083 -0.482 0.465 11 T N 0.139 114.665 114.554 -0.046 0.000 2.894 11 T HA -0.193 4.137 4.350 -0.032 0.000 0.258 11 T C -0.404 174.280 174.700 -0.028 0.000 1.043 11 T CA 2.777 64.857 62.100 -0.034 0.000 1.141 11 T CB 0.478 69.329 68.868 -0.029 0.000 0.873 11 T HN -0.251 8.074 8.240 -0.050 -0.114 0.449 12 L N -5.069 116.138 121.223 -0.027 0.000 2.341 12 L HA 0.597 4.928 4.340 -0.014 0.000 0.254 12 L C -2.157 174.699 176.870 -0.022 0.000 1.040 12 L CA -1.766 53.066 54.840 -0.014 0.000 0.837 12 L CB 2.785 44.849 42.059 0.009 0.000 1.425 12 L HN -0.853 7.357 8.230 -0.034 0.000 0.414 13 K N 0.209 120.599 120.400 -0.016 0.000 2.764 13 K HA 0.751 5.292 4.320 -0.037 -0.243 0.239 13 K C -1.591 174.999 176.600 -0.018 0.000 1.048 13 K CA -0.742 55.529 56.287 -0.026 0.000 1.057 13 K CB 1.196 33.677 32.500 -0.032 0.000 1.251 13 K HN 0.137 8.382 8.250 -0.007 0.000 0.524 14 G N 2.599 111.388 108.800 -0.018 0.000 2.788 14 G HA2 0.377 4.326 3.960 -0.018 0.000 0.293 14 G HA3 0.377 4.344 3.960 0.012 0.000 0.293 14 G C -2.970 171.900 174.900 -0.049 0.000 1.392 14 G CA -0.481 44.611 45.100 -0.015 0.000 0.810 14 G HN -0.401 7.873 8.290 -0.027 0.000 0.508 15 E N -0.535 119.631 120.200 -0.057 0.000 2.293 15 E HA 0.982 5.460 4.350 -0.131 -0.206 0.270 15 E C -1.234 175.291 176.600 -0.124 0.000 0.879 15 E CA -1.537 54.804 56.400 -0.098 0.000 0.756 15 E CB 3.920 33.578 29.700 -0.069 0.000 1.208 15 E HN -0.099 8.241 8.360 -0.033 0.000 0.428 16 T N 2.333 116.770 114.554 -0.196 0.000 2.853 16 T HA 0.364 4.644 4.350 -0.117 0.000 0.311 16 T C -2.393 172.241 174.700 -0.109 0.000 1.307 16 T CA -1.707 60.272 62.100 -0.201 0.000 1.019 16 T CB 1.382 69.977 68.868 -0.455 0.000 1.264 16 T HN 0.229 8.331 8.240 -0.229 0.000 0.497 17 T N 1.819 116.383 114.554 0.017 0.000 2.906 17 T HA 1.153 5.965 4.350 0.283 -0.293 0.295 17 T C -0.724 174.107 174.700 0.218 0.000 1.061 17 T CA -1.883 60.321 62.100 0.173 0.000 1.000 17 T CB 3.329 72.272 68.868 0.125 0.000 1.103 17 T HN -0.010 8.226 8.240 -0.007 0.000 0.486 18 T N 1.782 116.519 114.554 0.304 0.000 2.916 18 T HA 0.210 4.630 4.350 0.116 0.000 0.298 18 T C -1.353 173.429 174.700 0.137 0.000 1.031 18 T CA -1.590 60.604 62.100 0.156 0.000 0.993 18 T CB 2.618 71.514 68.868 0.046 0.000 1.045 18 T HN 0.131 8.642 8.240 0.452 0.000 0.454 19 E N 7.720 127.972 120.200 0.086 0.000 1.944 19 E HA -0.082 4.343 4.350 0.125 0.000 0.272 19 E C -1.252 175.376 176.600 0.046 0.000 1.195 19 E CA -0.370 56.080 56.400 0.083 0.000 0.926 19 E CB -0.428 29.306 29.700 0.057 0.000 1.051 19 E HN 0.392 8.792 8.360 0.067 0.000 0.404 20 A N 5.937 128.802 122.820 0.075 0.000 2.324 20 A HA 0.242 4.518 4.320 -0.073 0.000 0.330 20 A C -0.680 176.917 177.584 0.022 0.000 1.165 20 A CA -1.202 50.820 52.037 -0.025 0.000 0.813 20 A CB 1.699 20.588 19.000 -0.184 0.000 1.197 20 A HN 0.702 8.853 8.150 0.183 0.108 0.484 21 V N -2.859 117.038 119.914 -0.029 0.000 2.871 21 V HA -0.159 3.980 4.120 0.031 0.000 0.256 21 V C -0.688 175.401 176.094 -0.009 0.000 1.082 21 V CA 1.436 63.734 62.300 -0.004 0.000 1.105 21 V CB 0.496 32.306 31.823 -0.022 0.000 0.713 21 V HN 0.008 8.158 8.190 -0.067 0.000 0.473 22 D N -3.484 116.866 120.400 -0.083 0.000 2.602 22 D HA -0.002 4.626 4.640 -0.020 0.000 0.236 22 D C -0.917 175.205 176.300 -0.297 0.000 1.209 22 D CA -0.936 53.000 54.000 -0.107 0.000 0.831 22 D CB 2.772 43.513 40.800 -0.099 0.000 1.478 22 D HN -0.913 7.346 8.370 -0.136 0.028 0.438 23 A N 1.817 124.462 122.820 -0.292 0.000 1.933 23 A HA -0.347 3.358 4.320 -1.025 0.000 0.218 23 A C 1.056 178.416 177.584 -0.373 0.000 1.175 23 A CA 2.958 54.712 52.037 -0.472 0.000 0.628 23 A CB -0.188 18.646 19.000 -0.277 0.000 0.814 23 A HN 0.686 8.763 8.150 -0.122 0.000 0.444 24 A N -3.352 119.308 122.820 -0.268 0.000 2.015 24 A HA -0.101 4.291 4.320 -0.263 -0.230 0.219 24 A C 1.639 179.029 177.584 -0.324 0.000 1.163 24 A CA 2.747 54.628 52.037 -0.259 0.000 0.646 24 A CB -0.502 18.393 19.000 -0.175 0.000 0.806 24 A HN 0.339 8.784 8.150 -0.210 -0.421 0.448 25 T N 0.489 114.849 114.554 -0.322 0.000 2.851 25 T HA -0.301 3.887 4.350 -0.270 0.000 0.262 25 T C 1.668 176.084 174.700 -0.474 0.000 1.043 25 T CA 3.951 65.859 62.100 -0.320 0.000 1.140 25 T CB -0.300 68.427 68.868 -0.236 0.000 0.872 25 T HN -0.493 7.445 8.240 -0.292 0.127 0.446 26 A N 1.930 124.358 122.820 -0.653 0.000 1.877 26 A HA -0.359 3.410 4.320 -0.919 0.000 0.216 26 A C 1.299 178.080 177.584 -1.338 0.000 1.186 26 A CA 3.339 54.760 52.037 -1.026 0.000 0.620 26 A CB -0.679 17.639 19.000 -1.138 0.000 0.822 26 A HN 0.334 8.041 8.150 -0.609 0.077 0.443 27 E N -2.721 116.805 120.200 -1.124 0.000 2.204 27 E HA -0.358 3.304 4.350 -1.147 0.000 0.195 27 E C 2.364 178.565 176.600 -0.665 0.000 0.990 27 E CA 2.915 58.666 56.400 -1.082 0.000 0.821 27 E CB -0.561 28.532 29.700 -1.011 0.000 0.750 27 E HN 0.185 7.993 8.360 -0.920 0.000 0.477 28 K N -0.554 119.531 120.400 -0.526 0.000 2.025 28 K HA -0.193 3.938 4.320 -0.315 0.000 0.207 28 K C 2.447 178.913 176.600 -0.223 0.000 1.049 28 K CA 2.384 58.472 56.287 -0.332 0.000 0.933 28 K CB -0.483 31.857 32.500 -0.267 0.000 0.714 28 K HN -0.758 7.042 8.250 -0.552 0.119 0.438 29 V N 0.141 119.878 119.914 -0.294 0.000 2.427 29 V HA -0.296 3.790 4.120 -0.055 0.000 0.248 29 V C 2.611 178.756 176.094 0.086 0.000 1.051 29 V CA 3.425 65.639 62.300 -0.144 0.000 1.048 29 V CB -0.833 30.849 31.823 -0.235 0.000 0.666 29 V HN -0.660 7.265 8.190 -0.443 0.000 0.456 30 F N -0.817 119.134 119.950 0.002 0.000 2.186 30 F HA -0.303 4.320 4.527 0.160 0.000 0.299 30 F C 2.239 178.257 175.800 0.363 0.000 1.090 30 F CA 2.095 60.203 58.000 0.180 0.000 1.307 30 F CB -1.769 37.363 39.000 0.221 0.000 1.019 30 F HN 0.232 8.262 8.300 -0.451 0.000 0.489 31 K N -0.281 120.329 120.400 0.349 0.000 2.097 31 K HA -0.414 4.296 4.320 0.650 0.000 0.205 31 K C 2.214 178.950 176.600 0.227 0.000 1.050 31 K CA 3.779 60.238 56.287 0.287 0.000 0.938 31 K CB -0.450 32.003 32.500 -0.080 0.000 0.718 31 K HN 0.155 8.239 8.250 0.082 0.215 0.442 32 Q N 0.117 120.010 119.800 0.155 0.000 2.050 32 Q HA -0.323 4.066 4.340 0.082 0.000 0.202 32 Q C 2.141 178.245 176.000 0.174 0.000 0.980 32 Q CA 3.374 59.251 55.803 0.124 0.000 0.840 32 Q CB -0.027 28.761 28.738 0.084 0.000 0.898 32 Q HN -0.027 8.232 8.270 0.109 0.077 0.424 33 Y N 0.508 120.888 120.300 0.134 0.000 2.145 33 Y HA -0.511 4.093 4.550 0.089 0.000 0.286 33 Y C 1.602 177.566 175.900 0.107 0.000 1.145 33 Y CA 3.560 61.734 58.100 0.123 0.000 1.148 33 Y CB 0.009 38.569 38.460 0.167 0.000 0.981 33 Y HN -0.081 8.439 8.280 0.401 0.000 0.507 34 A N -2.370 120.656 122.820 0.344 0.000 1.877 34 A HA -0.447 3.981 4.320 0.180 0.000 0.216 34 A C 1.835 179.496 177.584 0.128 0.000 1.186 34 A CA 3.168 55.338 52.037 0.221 0.000 0.620 34 A CB -0.924 18.235 19.000 0.264 0.000 0.822 34 A HN 0.554 8.860 8.150 0.446 0.111 0.443 35 N N -1.994 116.794 118.700 0.147 0.000 2.188 35 N HA -0.292 4.503 4.740 0.093 0.000 0.184 35 N C 1.858 177.386 175.510 0.030 0.000 1.018 35 N CA 3.289 56.393 53.050 0.091 0.000 0.858 35 N CB 0.150 38.692 38.487 0.092 0.000 0.989 35 N HN 0.017 8.407 8.380 0.200 0.110 0.426 36 D N -0.619 119.782 120.400 0.001 0.000 2.117 36 D HA -0.163 4.459 4.640 -0.030 0.000 0.198 36 D C 1.909 178.161 176.300 -0.079 0.000 0.982 36 D CA 2.458 56.428 54.000 -0.050 0.000 0.828 36 D CB 0.451 41.198 40.800 -0.089 0.000 0.967 36 D HN -0.103 8.281 8.370 0.024 0.000 0.464 37 N N -3.326 115.311 118.700 -0.106 0.000 2.216 37 N HA -0.113 4.555 4.740 -0.120 0.000 0.183 37 N C 0.928 176.410 175.510 -0.046 0.000 1.017 37 N CA 1.430 54.418 53.050 -0.104 0.000 0.861 37 N CB 1.377 39.788 38.487 -0.126 0.000 0.986 37 N HN -0.374 7.943 8.380 -0.105 0.000 0.428 38 G N -2.372 106.418 108.800 -0.018 0.000 2.145 38 G HA2 -0.286 3.678 3.960 0.006 0.000 0.145 38 G HA3 -0.286 3.666 3.960 -0.013 0.000 0.145 38 G C -2.504 172.396 174.900 -0.001 0.000 1.017 38 G CA -0.117 44.980 45.100 -0.005 0.000 0.682 38 G HN 0.093 8.274 8.290 -0.005 0.106 0.504 39 V N 0.245 120.162 119.914 0.005 0.000 2.370 39 V HA 0.258 4.630 4.120 -0.023 -0.266 0.283 39 V C -1.935 174.162 176.094 0.006 0.000 1.023 39 V CA -1.913 60.379 62.300 -0.013 0.000 0.857 39 V CB 1.347 33.147 31.823 -0.038 0.000 0.985 39 V HN -0.402 7.797 8.190 0.016 0.000 0.443 40 D N 10.046 130.446 120.400 0.001 0.000 2.458 40 D HA 0.191 4.881 4.640 0.084 0.000 0.258 40 D C -1.125 175.165 176.300 -0.016 0.000 1.134 40 D CA -1.262 52.760 54.000 0.037 0.000 0.915 40 D CB 0.764 41.606 40.800 0.070 0.000 1.028 40 D HN 0.403 9.181 8.370 -0.015 -0.417 0.508 41 G N 0.108 108.838 108.800 -0.116 0.000 2.552 41 G HA2 0.250 4.204 3.960 -0.085 0.000 0.324 41 G HA3 0.250 4.092 3.960 -0.216 -0.011 0.324 41 G C -0.937 173.884 174.900 -0.132 0.000 1.217 41 G CA -1.309 43.701 45.100 -0.150 0.000 0.989 41 G HN -0.385 7.792 8.290 -0.188 0.000 0.490 42 E N 1.211 121.372 120.200 -0.064 0.000 2.238 42 E HA -0.225 4.195 4.350 0.117 0.000 0.264 42 E C 0.103 176.723 176.600 0.033 0.000 1.136 42 E CA -0.397 56.025 56.400 0.035 0.000 0.929 42 E CB 0.191 29.918 29.700 0.044 0.000 1.010 42 E HN 0.091 8.315 8.360 -0.066 0.097 0.440 43 W N 6.234 127.599 121.300 0.108 0.000 2.565 43 W HA -0.100 4.795 4.660 0.184 -0.125 0.325 43 W C 0.269 176.890 176.519 0.170 0.000 1.408 43 W CA 0.497 57.942 57.345 0.167 0.000 1.350 43 W CB -0.201 29.371 29.460 0.187 0.000 1.426 43 W HN 0.172 8.610 8.180 0.430 0.000 0.538 44 T N 3.660 118.413 114.554 0.332 0.000 2.890 44 T HA 0.316 4.820 4.350 0.257 0.000 0.295 44 T C -2.041 172.788 174.700 0.214 0.000 0.993 44 T CA -1.350 60.890 62.100 0.233 0.000 0.979 44 T CB 2.014 70.944 68.868 0.103 0.000 0.967 44 T HN 0.754 9.140 8.240 0.244 0.000 0.441 45 Y N 8.421 128.732 120.300 0.018 0.000 2.320 45 Y HA 0.561 5.076 4.550 -0.357 -0.179 0.334 45 Y C -1.490 174.308 175.900 -0.169 0.000 1.055 45 Y CA -1.444 56.497 58.100 -0.265 0.000 1.143 45 Y CB 2.109 40.242 38.460 -0.545 0.000 1.193 45 Y HN 0.489 8.934 8.280 0.275 0.000 0.477 46 D N 7.854 127.761 120.400 -0.821 0.000 2.349 46 D HA 0.174 4.536 4.640 -0.462 0.000 0.232 46 D C -0.645 175.065 176.300 -0.983 0.000 1.071 46 D CA -1.266 52.335 54.000 -0.665 0.000 0.832 46 D CB 2.753 43.345 40.800 -0.348 0.000 1.086 46 D HN 0.759 8.562 8.370 -0.759 0.111 0.504 47 D N 8.049 128.022 120.400 -0.712 0.000 2.183 47 D HA -0.194 4.105 4.640 -0.569 0.000 0.203 47 D C 0.690 176.840 176.300 -0.250 0.000 0.969 47 D CA 2.587 56.329 54.000 -0.430 0.000 0.842 47 D CB 0.241 40.984 40.800 -0.093 0.000 0.957 47 D HN 0.495 8.582 8.370 -0.470 0.000 0.484 48 A N -0.060 122.632 122.820 -0.213 0.000 1.883 48 A HA -0.193 4.066 4.320 -0.103 0.000 0.217 48 A C 1.661 179.158 177.584 -0.145 0.000 1.186 48 A CA 2.411 54.363 52.037 -0.140 0.000 0.624 48 A CB -0.011 18.919 19.000 -0.115 0.000 0.822 48 A HN 0.146 8.161 8.150 -0.233 -0.005 0.444 49 T N -7.709 106.734 114.554 -0.184 0.000 3.069 49 T HA 0.035 4.311 4.350 -0.122 0.000 0.252 49 T C 0.036 174.624 174.700 -0.186 0.000 1.053 49 T CA -0.244 61.763 62.100 -0.155 0.000 0.964 49 T CB 1.571 70.361 68.868 -0.129 0.000 1.005 49 T HN -0.124 8.389 8.240 -0.227 -0.410 0.532 50 K N -2.463 117.772 120.400 -0.275 0.000 3.117 50 K HA -0.430 3.747 4.320 -0.312 -0.044 0.269 50 K C -1.496 175.045 176.600 -0.098 0.000 1.098 50 K CA 0.891 57.008 56.287 -0.284 0.000 0.785 50 K CB -3.211 29.051 32.500 -0.396 0.000 1.242 50 K HN -0.078 7.794 8.250 -0.325 0.183 0.491 51 T N -5.025 109.423 114.554 -0.177 0.000 2.855 51 T HA 0.731 5.388 4.350 0.184 -0.196 0.281 51 T C -0.886 173.835 174.700 0.036 0.000 1.007 51 T CA -2.170 59.937 62.100 0.011 0.000 1.009 51 T CB 2.130 70.959 68.868 -0.066 0.000 0.983 51 T HN -0.401 7.614 8.240 -0.375 0.000 0.455 52 F N 4.680 124.785 119.950 0.258 0.000 2.361 52 F HA 0.343 5.256 4.527 0.442 -0.121 0.364 52 F C -0.339 175.467 175.800 0.009 0.000 1.120 52 F CA -0.869 57.323 58.000 0.320 0.000 1.102 52 F CB 1.460 40.817 39.000 0.594 0.000 1.183 52 F HN 0.950 9.515 8.300 0.441 0.000 0.476 53 T N 7.941 122.567 114.554 0.119 0.000 2.749 53 T HA 0.290 4.734 4.350 -0.101 -0.156 0.287 53 T C -0.676 173.925 174.700 -0.166 0.000 0.970 53 T CA -0.259 61.810 62.100 -0.052 0.000 0.980 53 T CB 0.550 69.390 68.868 -0.046 0.000 0.924 53 T HN 1.175 9.403 8.240 0.161 0.109 0.456 54 V N 4.965 124.677 119.914 -0.338 0.000 2.304 54 V HA 0.471 4.495 4.120 -0.479 -0.191 0.269 54 V C -1.226 174.717 176.094 -0.252 0.000 1.036 54 V CA -2.636 59.386 62.300 -0.464 0.000 0.840 54 V CB -1.085 30.296 31.823 -0.737 0.000 1.036 54 V HN 0.537 8.542 8.190 -0.308 0.000 0.466 55 T N 10.059 124.513 114.554 -0.167 0.000 2.727 55 T HA 0.105 4.392 4.350 -0.105 0.000 0.298 55 T C -1.331 173.310 174.700 -0.098 0.000 0.942 55 T CA 1.050 63.087 62.100 -0.104 0.000 0.997 55 T CB -0.178 68.656 68.868 -0.057 0.000 0.917 55 T HN -0.055 8.094 8.240 -0.152 0.000 0.487 56 E N 8.672 128.809 120.200 -0.105 0.000 2.402 56 E HA 0.307 4.599 4.350 -0.098 0.000 0.244 56 E C -1.342 175.175 176.600 -0.138 0.000 0.945 56 E CA -1.542 54.792 56.400 -0.110 0.000 0.774 56 E CB 1.685 31.320 29.700 -0.108 0.000 1.296 56 E HN 0.070 8.259 8.360 -0.106 0.107 0.414 57 G N 1.893 110.591 108.800 -0.169 0.000 2.510 57 G HA2 -0.033 3.787 3.960 -0.233 0.000 0.212 57 G HA3 -0.033 3.773 3.960 -0.256 0.000 0.212 57 G C -0.631 173.919 174.900 -0.584 0.000 1.151 57 G CA -0.082 44.832 45.100 -0.310 0.000 0.817 57 G HN 0.260 8.474 8.290 -0.128 0.000 0.534 58 S N -2.516 112.899 115.700 -0.475 0.000 3.488 58 S HA -0.282 3.886 4.470 -0.503 0.000 0.492 58 S C -0.431 173.773 174.600 -0.660 0.000 0.779 58 S CA 0.186 58.071 58.200 -0.524 0.000 1.378 58 S CB -0.216 62.769 63.200 -0.358 0.000 0.924 58 S HN -0.300 7.822 8.310 -0.312 0.000 0.719 59 H N 2.360 121.263 119.070 -0.279 0.000 2.800 59 H HA 0.100 4.624 4.556 -0.053 0.000 0.257 59 H C 0.269 175.593 175.328 -0.007 0.000 0.967 59 H CA -0.085 55.905 56.048 -0.095 0.000 1.192 59 H CB 0.915 30.684 29.762 0.012 0.000 1.441 59 H HN 0.067 8.163 8.280 -0.307 0.000 0.461 60 H N -2.342 116.834 119.070 0.176 0.000 1.456 60 H HA -0.162 4.414 4.556 0.033 0.000 0.090 60 H C -0.319 175.114 175.328 0.174 0.000 1.131 60 H CA 0.356 56.451 56.048 0.079 0.000 1.900 60 H CB -0.402 29.363 29.762 0.005 0.000 2.256 60 H HN -0.070 8.135 8.280 -0.126 0.000 0.960 61 H N -2.687 116.581 119.070 0.331 0.000 3.043 61 H HA 0.206 4.902 4.556 0.233 0.000 0.244 61 H C -0.867 174.597 175.328 0.227 0.000 1.199 61 H CA -0.026 56.160 56.048 0.231 0.000 0.956 61 H CB 0.681 30.532 29.762 0.149 0.000 2.305 61 H HN 0.147 8.296 8.280 -0.220 0.000 0.665 62 H N 2.484 121.609 119.070 0.091 0.000 2.516 62 H HA -0.078 4.535 4.556 0.095 0.000 0.284 62 H C -1.213 174.213 175.328 0.163 0.000 0.999 62 H CA 0.874 56.971 56.048 0.082 0.000 1.303 62 H CB 0.789 30.540 29.762 -0.019 0.000 1.452 62 H HN -0.110 8.325 8.280 0.258 0.000 0.530 63 H N 1.696 120.836 119.070 0.116 0.000 2.690 63 H HA 0.045 4.581 4.556 -0.034 0.000 0.289 63 H C -1.341 174.073 175.328 0.143 0.000 1.089 63 H CA -0.107 55.987 56.048 0.076 0.000 1.299 63 H CB -0.899 28.940 29.762 0.128 0.000 1.405 63 H HN -0.112 8.396 8.280 0.381 0.000 0.463 64 H N 7.134 125.998 119.070 -0.343 0.000 3.343 64 H HA 0.120 4.668 4.556 -0.353 -0.204 0.330 64 H C -1.544 173.654 175.328 -0.217 0.000 1.405 64 H CA 0.396 56.287 56.048 -0.262 0.000 1.622 64 H CB 0.928 30.646 29.762 -0.073 0.000 2.184 64 H HN -0.110 8.038 8.280 -0.219 0.000 0.433 65 M N 3.434 122.902 119.600 -0.220 0.000 2.414 65 M HA 0.118 4.601 4.480 0.005 0.000 0.357 65 M C -0.693 175.547 176.300 -0.100 0.000 1.059 65 M CA -0.456 54.789 55.300 -0.092 0.000 0.959 65 M CB 0.834 33.366 32.600 -0.112 0.000 1.522 65 M HN 0.185 8.208 8.290 -0.444 0.000 0.551 66 D N 1.222 121.482 120.400 -0.233 0.000 2.357 66 D HA -0.039 4.511 4.640 -0.150 0.000 0.242 66 D C -0.187 176.088 176.300 -0.040 0.000 1.153 66 D CA 0.820 54.695 54.000 -0.208 0.000 0.918 66 D CB 0.435 40.986 40.800 -0.415 0.000 1.181 66 D HN -0.250 7.771 8.370 -0.456 0.076 0.435 67 V N 0.194 120.087 119.914 -0.035 0.000 3.668 67 V HA 0.001 4.139 4.120 0.030 0.000 0.199 67 V C 0.255 176.339 176.094 -0.016 0.000 1.241 67 V CA 0.309 62.607 62.300 -0.003 0.000 1.308 67 V CB 1.001 32.816 31.823 -0.013 0.000 1.411 67 V HN 0.076 8.229 8.190 -0.061 0.000 0.535 68 E N 0.992 121.170 120.200 -0.038 0.000 2.202 68 E HA 0.336 4.660 4.350 -0.044 0.000 0.272 68 E C -0.917 175.638 176.600 -0.074 0.000 0.951 68 E CA -0.714 55.656 56.400 -0.050 0.000 0.813 68 E CB 1.547 31.218 29.700 -0.048 0.000 1.151 68 E HN -0.202 8.133 8.360 -0.041 0.000 0.398 69 G N -1.378 107.368 108.800 -0.091 0.000 3.257 69 G HA2 0.445 4.336 3.960 -0.116 0.000 0.205 69 G HA3 0.445 4.322 3.960 -0.192 -0.031 0.205 69 G C -1.279 173.567 174.900 -0.090 0.000 1.234 69 G CA -0.991 44.034 45.100 -0.125 0.000 0.918 69 G HN -0.048 8.195 8.290 -0.079 0.000 0.602 70 M N -2.731 116.823 119.600 -0.077 0.000 2.503 70 M HA -0.491 4.251 4.480 0.011 -0.255 0.199 70 M C -1.406 174.873 176.300 -0.036 0.000 0.466 70 M CA 0.086 55.367 55.300 -0.031 0.000 0.510 70 M CB -1.492 31.080 32.600 -0.046 0.000 1.858 70 M HN 0.373 8.470 8.290 -0.120 0.121 0.799 71 T N -4.909 109.635 114.554 -0.017 0.000 2.870 71 T HA -0.104 4.189 4.350 -0.095 0.000 0.300 71 T C -0.007 174.684 174.700 -0.015 0.000 0.989 71 T CA -0.007 62.066 62.100 -0.044 0.000 1.139 71 T CB 0.626 69.472 68.868 -0.038 0.000 0.920 71 T HN -0.605 7.612 8.240 -0.001 0.022 0.537 72 S N 5.391 121.049 115.700 -0.070 0.000 2.585 72 S HA 0.717 5.405 4.470 0.072 -0.175 0.277 72 S C -0.682 173.955 174.600 0.062 0.000 1.241 72 S CA 0.281 58.492 58.200 0.019 0.000 1.041 72 S CB 1.450 64.637 63.200 -0.021 0.000 0.987 72 S HN 0.287 8.503 8.310 -0.156 0.000 0.512 73 L N 1.316 122.581 121.223 0.070 0.000 2.334 73 L HA 0.495 5.008 4.340 0.024 -0.159 0.273 73 L C -1.501 175.448 176.870 0.131 0.000 1.013 73 L CA -1.486 53.360 54.840 0.010 0.000 0.816 73 L CB 2.005 43.937 42.059 -0.212 0.000 1.278 73 L HN 1.020 9.179 8.230 0.078 0.118 0.431 74 K N 2.942 123.393 120.400 0.083 0.000 2.339 74 K HA 0.480 4.856 4.320 -0.153 -0.147 0.264 74 K C -1.359 175.205 176.600 -0.061 0.000 0.986 74 K CA -2.167 54.105 56.287 -0.024 0.000 0.866 74 K CB 1.266 33.783 32.500 0.028 0.000 1.103 74 K HN 1.099 9.274 8.250 0.062 0.112 0.441 75 V N 3.531 123.378 119.914 -0.111 0.000 2.398 75 V HA 0.761 4.996 4.120 0.008 -0.111 0.286 75 V C -2.118 173.932 176.094 -0.073 0.000 1.026 75 V CA -2.351 59.929 62.300 -0.034 0.000 0.868 75 V CB 2.546 34.403 31.823 0.057 0.000 0.982 75 V HN 0.939 9.002 8.190 -0.213 0.000 0.443 76 D N 6.310 126.683 120.400 -0.044 0.000 2.533 76 D HA 0.651 5.439 4.640 -0.029 -0.165 0.247 76 D C -0.085 176.188 176.300 -0.045 0.000 1.056 76 D CA -2.371 51.606 54.000 -0.038 0.000 1.054 76 D CB 3.733 44.514 40.800 -0.032 0.000 1.400 76 D HN 0.295 8.577 8.370 -0.028 0.071 0.533 77 N N -3.634 115.039 118.700 -0.044 0.000 2.753 77 N HA -0.521 4.195 4.740 -0.040 0.000 0.251 77 N C -1.707 173.747 175.510 -0.094 0.000 1.097 77 N CA 1.225 54.245 53.050 -0.051 0.000 0.786 77 N CB -0.371 38.098 38.487 -0.031 0.000 1.137 77 N HN 0.102 8.466 8.380 -0.027 0.000 0.566 78 L N -0.415 120.720 121.223 -0.148 0.000 2.499 78 L HA -0.073 4.189 4.340 -0.130 0.000 0.273 78 L C -0.282 176.414 176.870 -0.288 0.000 1.195 78 L CA 0.979 55.700 54.840 -0.199 0.000 0.882 78 L CB 0.855 42.765 42.059 -0.248 0.000 1.133 78 L HN -0.373 7.643 8.230 -0.137 0.131 0.483 79 T N 4.438 118.881 114.554 -0.186 0.000 2.919 79 T HA 0.031 4.315 4.350 -0.110 0.000 0.302 79 T C 1.038 175.622 174.700 -0.194 0.000 1.031 79 T CA -0.466 61.551 62.100 -0.139 0.000 1.127 79 T CB 0.865 69.707 68.868 -0.043 0.000 0.952 79 T HN 0.219 8.383 8.240 -0.126 0.000 0.540 80 Y N 3.715 123.982 120.300 -0.056 0.000 2.616 80 Y HA -0.291 4.202 4.550 -0.096 0.000 0.296 80 Y C 0.451 176.314 175.900 -0.062 0.000 1.154 80 Y CA 2.405 60.462 58.100 -0.071 0.000 1.325 80 Y CB -0.292 38.129 38.460 -0.065 0.000 1.007 80 Y HN 0.450 8.828 8.280 0.163 0.000 0.542 81 R N -3.971 116.567 120.500 0.065 0.000 2.310 81 R HA -0.114 4.247 4.340 0.035 0.000 0.202 81 R C 0.128 176.427 176.300 -0.002 0.000 0.933 81 R CA 0.202 56.319 56.100 0.029 0.000 1.054 81 R CB -0.701 29.614 30.300 0.024 0.000 0.985 81 R HN -0.233 7.999 8.270 0.053 0.070 0.489 82 T N 4.613 119.149 114.554 -0.030 0.000 2.851 82 T HA -0.072 4.266 4.350 -0.020 0.000 0.298 82 T C -1.127 173.548 174.700 -0.041 0.000 0.977 82 T CA 1.200 63.276 62.100 -0.039 0.000 1.126 82 T CB 0.731 69.557 68.868 -0.069 0.000 0.916 82 T HN -0.506 7.523 8.240 -0.046 0.184 0.529 83 S N 6.770 122.457 115.700 -0.022 0.000 2.565 83 S HA 0.396 4.843 4.470 -0.037 0.000 0.290 83 S C -0.791 173.801 174.600 -0.014 0.000 1.150 83 S CA -2.433 55.754 58.200 -0.022 0.000 1.058 83 S CB -0.071 63.124 63.200 -0.007 0.000 1.032 83 S HN -0.057 8.247 8.310 -0.009 0.000 0.510 84 P HA -0.302 4.110 4.420 -0.014 0.000 0.216 84 P C 1.293 178.613 177.300 0.034 0.000 1.157 84 P CA 3.154 66.252 63.100 -0.004 0.000 0.880 84 P CB 0.261 31.957 31.700 -0.007 0.000 0.791 85 D N -5.895 114.523 120.400 0.030 0.000 2.190 85 D HA -0.337 4.331 4.640 0.048 0.000 0.200 85 D C 1.974 178.309 176.300 0.059 0.000 0.992 85 D CA 3.701 57.726 54.000 0.042 0.000 0.854 85 D CB -0.289 40.528 40.800 0.028 0.000 0.936 85 D HN 0.410 8.791 8.370 0.017 0.000 0.462 86 T N 2.195 116.781 114.554 0.052 0.000 2.622 86 T HA -0.400 3.982 4.350 0.054 0.000 0.266 86 T C 1.976 176.746 174.700 0.117 0.000 1.047 86 T CA 4.476 66.614 62.100 0.063 0.000 1.159 86 T CB -0.045 68.847 68.868 0.040 0.000 0.863 86 T HN -0.484 7.630 8.240 0.035 0.148 0.422 87 L N -0.381 120.937 121.223 0.159 0.000 2.093 87 L HA -0.368 4.178 4.340 0.343 0.000 0.208 87 L C 1.643 178.765 176.870 0.419 0.000 1.085 87 L CA 3.135 58.175 54.840 0.334 0.000 0.755 87 L CB -0.528 41.725 42.059 0.324 0.000 0.904 87 L HN -0.696 7.600 8.230 0.111 0.000 0.435 88 R N -0.844 119.797 120.500 0.235 0.000 2.091 88 R HA -0.425 4.046 4.340 0.219 0.000 0.238 88 R C 2.109 178.520 176.300 0.184 0.000 1.136 88 R CA 3.880 60.095 56.100 0.191 0.000 0.959 88 R CB -0.331 30.030 30.300 0.102 0.000 0.856 88 R HN -0.254 8.101 8.270 0.163 0.013 0.437 89 R N -2.038 118.548 120.500 0.142 0.000 2.096 89 R HA -0.248 4.300 4.340 0.079 -0.161 0.235 89 R C 1.551 177.928 176.300 0.128 0.000 1.127 89 R CA 2.766 58.928 56.100 0.103 0.000 0.968 89 R CB -0.125 30.217 30.300 0.070 0.000 0.861 89 R HN -0.224 8.124 8.270 0.130 0.000 0.440 90 V N -2.353 117.662 119.914 0.168 0.000 2.283 90 V HA -0.270 3.921 4.120 0.118 0.000 0.243 90 V C 2.216 178.472 176.094 0.271 0.000 1.039 90 V CA 3.379 65.770 62.300 0.152 0.000 1.016 90 V CB -0.119 31.730 31.823 0.043 0.000 0.650 90 V HN -0.647 7.553 8.190 0.190 0.104 0.449 91 F N -0.796 119.335 119.950 0.302 0.000 2.216 91 F HA -0.236 4.630 4.527 0.565 0.000 0.300 91 F C 2.071 178.107 175.800 0.394 0.000 1.085 91 F CA 4.089 62.370 58.000 0.470 0.000 1.326 91 F CB -0.102 39.206 39.000 0.515 0.000 1.027 91 F HN 0.382 9.007 8.300 0.542 0.000 0.497 92 E N -2.510 117.868 120.200 0.297 0.000 2.401 92 E HA -0.251 4.258 4.350 -0.075 -0.204 0.199 92 E C 1.066 177.714 176.600 0.081 0.000 1.023 92 E CA 1.736 58.179 56.400 0.072 0.000 0.859 92 E CB -0.731 28.980 29.700 0.017 0.000 0.780 92 E HN -0.421 8.097 8.360 0.296 0.019 0.523 93 K N -1.246 119.221 120.400 0.111 0.000 2.167 93 K HA -0.182 4.103 4.320 -0.059 0.000 0.203 93 K C 1.263 177.801 176.600 -0.104 0.000 1.052 93 K CA 1.982 58.229 56.287 -0.067 0.000 0.956 93 K CB 0.373 32.739 32.500 -0.222 0.000 0.735 93 K HN -0.367 7.833 8.250 0.204 0.173 0.451 94 Y N -3.352 117.037 120.300 0.149 0.000 2.365 94 Y HA -0.086 4.534 4.550 0.117 0.000 0.293 94 Y C 0.013 176.077 175.900 0.274 0.000 1.119 94 Y CA 0.861 59.075 58.100 0.190 0.000 1.203 94 Y CB 1.305 39.888 38.460 0.204 0.000 1.026 94 Y HN -0.577 7.888 8.280 0.501 0.115 0.549 95 G N -4.889 104.210 108.800 0.499 0.000 2.608 95 G HA2 0.185 4.297 3.960 0.253 0.000 0.291 95 G HA3 0.185 4.546 3.960 0.668 0.000 0.291 95 G C -2.963 171.921 174.900 -0.027 0.000 1.425 95 G CA 0.135 45.459 45.100 0.373 0.000 0.787 95 G HN -0.554 8.029 8.290 0.490 0.000 0.484 96 R N 0.528 120.990 120.500 -0.063 0.000 2.351 96 R HA -0.000 4.224 4.340 -0.192 0.000 0.321 96 R C -1.497 174.540 176.300 -0.439 0.000 1.182 96 R CA 0.292 56.273 56.100 -0.198 0.000 1.011 96 R CB 0.267 30.481 30.300 -0.145 0.000 1.048 96 R HN 0.254 9.002 8.270 0.089 -0.425 0.490 97 V N 6.063 125.566 119.914 -0.684 0.000 2.567 97 V HA -0.033 3.612 4.120 -0.915 -0.074 0.289 97 V C -1.159 174.787 176.094 -0.246 0.000 1.049 97 V CA -0.561 61.288 62.300 -0.752 0.000 0.969 97 V CB 2.637 33.992 31.823 -0.780 0.000 0.995 97 V HN -0.349 7.531 8.190 -0.515 0.000 0.471 98 G N 7.412 116.147 108.800 -0.109 0.000 2.497 98 G HA2 0.114 4.053 3.960 -0.034 0.000 0.210 98 G HA3 0.114 4.079 3.960 0.009 0.000 0.210 98 G C -1.553 173.345 174.900 -0.002 0.000 1.177 98 G CA 0.665 45.750 45.100 -0.026 0.000 0.822 98 G HN 1.043 9.173 8.290 -0.079 0.113 0.550 99 D N -2.811 117.605 120.400 0.026 0.000 2.639 99 D HA 0.396 5.062 4.640 0.043 0.000 0.271 99 D C -2.208 174.146 176.300 0.089 0.000 1.254 99 D CA -0.751 53.282 54.000 0.055 0.000 0.810 99 D CB 4.433 45.273 40.800 0.065 0.000 1.351 99 D HN -0.716 7.676 8.370 0.037 0.000 0.427 100 V N -4.157 115.822 119.914 0.108 0.000 2.789 100 V HA 0.364 4.649 4.120 0.144 -0.079 0.311 100 V C -2.145 174.073 176.094 0.207 0.000 1.073 100 V CA -1.832 60.547 62.300 0.132 0.000 0.921 100 V CB 3.103 34.973 31.823 0.079 0.000 1.009 100 V HN 0.116 8.366 8.190 0.100 0.000 0.426 101 Y N 6.627 126.999 120.300 0.121 0.000 2.686 101 Y HA 0.379 4.990 4.550 0.101 0.000 0.331 101 Y C -2.413 173.559 175.900 0.120 0.000 0.996 101 Y CA -1.432 56.755 58.100 0.145 0.000 1.293 101 Y CB 1.032 39.622 38.460 0.217 0.000 1.092 101 Y HN 0.982 9.337 8.280 0.325 0.120 0.524 102 I N 8.457 128.848 120.570 -0.298 0.000 2.287 102 I HA 0.266 4.215 4.170 -0.369 0.000 0.290 102 I C -1.313 174.434 176.117 -0.616 0.000 1.069 102 I CA -3.110 57.957 61.300 -0.388 0.000 1.237 102 I CB 0.099 37.970 38.000 -0.215 0.000 1.418 102 I HN 0.123 8.223 8.210 -0.183 0.000 0.481 103 P HA 0.013 3.941 4.420 -0.821 0.000 0.268 103 P C -0.930 176.137 177.300 -0.389 0.000 1.205 103 P CA -0.475 62.202 63.100 -0.705 0.000 0.771 103 P CB 0.316 31.649 31.700 -0.612 0.000 0.858 104 R N 3.605 123.968 120.500 -0.228 0.000 2.790 104 R HA 0.193 4.460 4.340 -0.122 0.000 0.274 104 R C -0.961 175.295 176.300 -0.073 0.000 1.334 104 R CA -1.370 54.654 56.100 -0.126 0.000 1.543 104 R CB -0.366 29.878 30.300 -0.094 0.000 1.154 104 R HN 0.227 8.380 8.270 -0.196 0.000 0.601 105 D N 3.044 123.415 120.400 -0.048 0.000 2.325 105 D HA 0.029 4.698 4.640 0.049 0.000 0.251 105 D C -0.434 175.848 176.300 -0.031 0.000 1.196 105 D CA -0.034 53.980 54.000 0.023 0.000 0.866 105 D CB 1.910 42.765 40.800 0.092 0.000 1.101 105 D HN -0.100 8.226 8.370 -0.073 0.000 0.476 106 R N 3.994 124.393 120.500 -0.169 0.000 2.393 106 R HA 0.172 4.409 4.340 -0.171 0.000 0.244 106 R C 0.383 176.496 176.300 -0.311 0.000 0.920 106 R CA -0.064 55.877 56.100 -0.264 0.000 1.076 106 R CB -0.515 29.588 30.300 -0.328 0.000 1.119 106 R HN 0.349 8.483 8.270 -0.227 0.000 0.524 107 Y N -0.250 120.045 120.300 -0.009 0.000 2.301 107 Y HA -0.100 4.448 4.550 -0.004 0.000 0.295 107 Y C 0.824 176.723 175.900 -0.003 0.000 1.119 107 Y CA 1.699 59.801 58.100 0.003 0.000 1.162 107 Y CB 1.196 39.674 38.460 0.029 0.000 1.046 107 Y HN -0.740 7.655 8.280 0.033 -0.095 0.538 108 T N -2.891 111.754 114.554 0.153 0.000 3.154 108 T HA 0.332 4.709 4.350 0.044 0.000 0.381 108 T C -0.584 174.088 174.700 -0.047 0.000 1.368 108 T CA -1.238 60.904 62.100 0.071 0.000 1.155 108 T CB 0.065 69.010 68.868 0.128 0.000 1.120 108 T HN 0.226 9.122 8.240 0.195 -0.539 0.570 109 K N 2.372 122.670 120.400 -0.169 0.000 2.362 109 K HA -0.184 3.884 4.320 -0.421 0.000 0.200 109 K C -0.248 175.870 176.600 -0.804 0.000 1.046 109 K CA 2.054 58.096 56.287 -0.409 0.000 0.952 109 K CB 0.475 32.804 32.500 -0.285 0.000 0.753 109 K HN 0.233 8.415 8.250 -0.112 0.000 0.466 110 E N -3.197 116.750 120.200 -0.420 0.000 2.759 110 E HA 0.045 4.111 4.350 -0.473 0.000 0.318 110 E C -2.129 174.482 176.600 0.019 0.000 1.093 110 E CA 0.082 56.315 56.400 -0.278 0.000 0.762 110 E CB -0.461 29.125 29.700 -0.190 0.000 1.543 110 E HN -0.587 7.599 8.360 -0.211 0.047 0.381 111 S N 4.918 120.732 115.700 0.190 0.000 5.084 111 S HA 0.163 4.706 4.470 0.122 0.000 0.156 111 S C -1.229 173.502 174.600 0.217 0.000 1.073 111 S CA 0.793 59.094 58.200 0.169 0.000 1.336 111 S CB 1.642 64.919 63.200 0.128 0.000 1.919 111 S HN 0.679 9.227 8.310 0.398 0.000 0.624 112 R N 2.867 123.531 120.500 0.272 0.000 2.255 112 R HA 0.199 4.660 4.340 0.201 0.000 0.326 112 R C -0.458 175.954 176.300 0.188 0.000 0.986 112 R CA -0.348 55.916 56.100 0.274 0.000 0.847 112 R CB 0.588 31.121 30.300 0.389 0.000 1.111 112 R HN -0.027 8.419 8.270 0.294 0.000 0.452 113 G N 4.175 112.998 108.800 0.039 0.000 2.955 113 G HA2 0.434 4.035 3.960 -0.599 0.000 0.336 113 G HA3 0.434 4.289 3.960 -0.388 -0.128 0.336 113 G C -2.387 172.431 174.900 -0.137 0.000 1.264 113 G CA -0.570 44.352 45.100 -0.298 0.000 1.096 113 G HN 0.488 8.832 8.290 0.091 0.000 0.486 114 F N 1.532 121.304 119.950 -0.297 0.000 2.613 114 F HA 1.060 5.604 4.527 -0.300 -0.196 0.314 114 F C -2.543 173.028 175.800 -0.381 0.000 1.075 114 F CA -3.433 54.368 58.000 -0.331 0.000 0.945 114 F CB 3.463 42.253 39.000 -0.351 0.000 1.310 114 F HN -0.642 7.244 8.300 -0.690 0.000 0.467 115 A N -1.812 120.801 122.820 -0.345 0.000 2.594 115 A HA 0.448 4.529 4.320 -0.398 0.000 0.291 115 A C -3.046 174.290 177.584 -0.413 0.000 1.105 115 A CA -0.880 50.939 52.037 -0.363 0.000 0.694 115 A CB 3.713 22.574 19.000 -0.233 0.000 1.291 115 A HN 0.878 8.769 8.150 -0.256 0.105 0.410 116 F N -2.316 117.707 119.950 0.121 0.000 2.546 116 F HA 1.055 5.889 4.527 0.094 -0.250 0.320 116 F C -0.454 175.367 175.800 0.036 0.000 1.076 116 F CA -2.054 56.031 58.000 0.142 0.000 0.928 116 F CB 4.573 43.759 39.000 0.310 0.000 1.189 116 F HN 0.770 9.089 8.300 0.217 0.112 0.465 117 V N -4.075 115.908 119.914 0.114 0.000 2.638 117 V HA 0.560 4.726 4.120 0.076 0.000 0.306 117 V C -2.198 173.988 176.094 0.154 0.000 1.052 117 V CA -2.102 60.196 62.300 -0.003 0.000 0.885 117 V CB 3.484 35.017 31.823 -0.484 0.000 0.999 117 V HN 0.540 8.807 8.190 0.128 0.000 0.424 118 R N 5.755 126.381 120.500 0.211 0.000 2.265 118 R HA 0.483 5.072 4.340 0.194 -0.133 0.328 118 R C -1.589 174.896 176.300 0.308 0.000 0.969 118 R CA -1.513 54.716 56.100 0.215 0.000 0.832 118 R CB 2.515 32.884 30.300 0.115 0.000 1.139 118 R HN 0.906 9.277 8.270 0.167 0.000 0.457 119 F N 4.810 124.772 119.950 0.020 0.000 2.411 119 F HA 0.269 4.924 4.527 0.088 -0.075 0.324 119 F C 0.371 176.217 175.800 0.078 0.000 1.086 119 F CA -1.582 56.459 58.000 0.067 0.000 1.028 119 F CB 2.430 41.480 39.000 0.083 0.000 1.284 119 F HN 0.803 9.338 8.300 0.392 0.000 0.501 120 H N 1.093 120.240 119.070 0.129 0.000 2.253 120 H HA -0.382 4.196 4.556 0.037 0.000 0.296 120 H C -0.464 174.921 175.328 0.095 0.000 1.074 120 H CA 4.313 60.404 56.048 0.072 0.000 1.263 120 H CB 0.825 30.610 29.762 0.037 0.000 1.363 120 H HN 0.825 9.145 8.280 0.235 0.101 0.489 121 D N -5.468 114.887 120.400 -0.074 0.000 2.579 121 D HA 0.181 4.768 4.640 -0.203 -0.068 0.257 121 D C -0.720 175.597 176.300 0.029 0.000 1.176 121 D CA -0.977 52.919 54.000 -0.173 0.000 0.914 121 D CB 2.608 43.199 40.800 -0.348 0.000 1.431 121 D HN -0.774 7.903 8.370 0.248 -0.158 0.454 122 K N 1.495 121.886 120.400 -0.015 0.000 2.152 122 K HA -0.365 3.954 4.320 -0.001 0.000 0.206 122 K C 2.017 178.643 176.600 0.043 0.000 1.048 122 K CA 3.097 59.386 56.287 0.003 0.000 0.933 122 K CB 0.338 32.824 32.500 -0.023 0.000 0.721 122 K HN 0.188 8.402 8.250 -0.060 0.000 0.447 123 R N -3.565 116.972 120.500 0.062 0.000 2.117 123 R HA -0.259 4.367 4.340 0.081 -0.237 0.243 123 R C 1.933 178.333 176.300 0.167 0.000 1.143 123 R CA 2.934 59.096 56.100 0.105 0.000 0.968 123 R CB -0.724 29.646 30.300 0.117 0.000 0.863 123 R HN -0.045 8.591 8.270 0.028 -0.349 0.444 124 D N -0.518 120.034 120.400 0.254 0.000 2.194 124 D HA -0.088 4.764 4.640 0.353 0.000 0.204 124 D C 1.426 177.914 176.300 0.312 0.000 0.964 124 D CA 3.011 57.259 54.000 0.413 0.000 0.846 124 D CB 0.430 41.616 40.800 0.644 0.000 0.962 124 D HN -0.510 7.882 8.370 0.246 0.126 0.490 125 A N 0.560 123.424 122.820 0.073 0.000 1.968 125 A HA -0.311 3.543 4.320 -0.776 0.000 0.217 125 A C 1.584 179.088 177.584 -0.132 0.000 1.169 125 A CA 2.957 54.830 52.037 -0.273 0.000 0.638 125 A CB -0.508 18.364 19.000 -0.213 0.000 0.812 125 A HN -0.451 7.671 8.150 0.131 0.107 0.446 126 E N -0.727 119.463 120.200 -0.017 0.000 2.058 126 E HA -0.466 3.872 4.350 -0.019 0.000 0.194 126 E C 2.445 179.057 176.600 0.019 0.000 0.997 126 E CA 3.624 60.026 56.400 0.003 0.000 0.801 126 E CB -0.341 29.378 29.700 0.032 0.000 0.746 126 E HN 0.138 8.488 8.360 0.024 0.024 0.450 127 D N -1.197 119.247 120.400 0.074 0.000 2.144 127 D HA -0.241 4.459 4.640 0.100 0.000 0.199 127 D C 1.967 178.314 176.300 0.078 0.000 0.984 127 D CA 3.227 57.301 54.000 0.123 0.000 0.834 127 D CB -0.225 40.703 40.800 0.213 0.000 0.955 127 D HN -0.623 7.807 8.370 0.100 0.000 0.465 128 A N -0.468 122.359 122.820 0.012 0.000 1.854 128 A HA -0.164 3.917 4.320 -0.399 0.000 0.214 128 A C 2.030 179.495 177.584 -0.199 0.000 1.192 128 A CA 3.107 55.045 52.037 -0.166 0.000 0.611 128 A CB -0.431 18.497 19.000 -0.121 0.000 0.832 128 A HN -0.717 7.329 8.150 0.018 0.114 0.442 129 M N -2.804 116.724 119.600 -0.120 0.000 2.159 129 M HA -0.379 4.079 4.480 -0.036 0.000 0.263 129 M C 2.027 178.284 176.300 -0.072 0.000 1.063 129 M CA 3.303 58.559 55.300 -0.073 0.000 1.110 129 M CB -0.679 31.882 32.600 -0.065 0.000 1.374 129 M HN 0.400 8.496 8.290 -0.140 0.110 0.411 130 D N -0.800 119.563 120.400 -0.061 0.000 2.123 130 D HA -0.267 4.354 4.640 -0.032 0.000 0.200 130 D C 0.935 177.201 176.300 -0.057 0.000 0.976 130 D CA 2.773 56.750 54.000 -0.039 0.000 0.831 130 D CB 0.701 41.496 40.800 -0.008 0.000 0.974 130 D HN -0.514 7.813 8.370 -0.054 0.011 0.469 131 A N -2.037 120.726 122.820 -0.095 0.000 1.854 131 A HA -0.184 4.123 4.320 -0.021 0.000 0.214 131 A C 1.392 178.862 177.584 -0.189 0.000 1.192 131 A CA 2.124 54.099 52.037 -0.102 0.000 0.611 131 A CB 0.538 19.498 19.000 -0.067 0.000 0.832 131 A HN -0.467 7.618 8.150 -0.109 0.000 0.442 132 M N -5.511 113.879 119.600 -0.350 0.000 2.618 132 M HA -0.160 4.134 4.480 -0.310 0.000 0.240 132 M C -0.138 176.058 176.300 -0.174 0.000 1.123 132 M CA 0.986 56.071 55.300 -0.357 0.000 1.060 132 M CB 0.213 32.428 32.600 -0.640 0.000 1.535 132 M HN -0.352 7.700 8.290 -0.396 0.000 0.507 133 D N 0.475 120.806 120.400 -0.114 0.000 2.441 133 D HA -0.121 4.717 4.640 -0.052 -0.229 0.243 133 D C 1.027 177.294 176.300 -0.054 0.000 1.257 133 D CA 0.965 54.928 54.000 -0.062 0.000 1.027 133 D CB -0.903 39.871 40.800 -0.043 0.000 1.084 133 D HN -0.708 7.538 8.370 -0.123 0.051 0.514 134 G N 4.435 113.203 108.800 -0.054 0.000 2.147 134 G HA2 -0.287 3.654 3.960 -0.032 0.000 0.128 134 G HA3 -0.287 3.653 3.960 -0.034 0.000 0.128 134 G C -1.681 173.190 174.900 -0.048 0.000 1.026 134 G CA -0.229 44.847 45.100 -0.041 0.000 0.693 134 G HN 0.119 8.372 8.290 -0.057 0.003 0.499 135 A N 0.143 122.919 122.820 -0.074 0.000 2.290 135 A HA 0.393 4.682 4.320 -0.052 0.000 0.310 135 A C -1.624 175.926 177.584 -0.056 0.000 1.202 135 A CA -1.148 50.842 52.037 -0.079 0.000 0.837 135 A CB 1.762 20.665 19.000 -0.161 0.000 1.139 135 A HN -0.316 7.724 8.150 -0.085 0.058 0.509 136 V N 4.959 124.852 119.914 -0.034 0.000 2.348 136 V HA 0.553 4.906 4.120 -0.026 -0.248 0.270 136 V C 0.898 176.980 176.094 -0.020 0.000 1.037 136 V CA -0.602 61.684 62.300 -0.023 0.000 0.872 136 V CB -0.310 31.505 31.823 -0.014 0.000 1.002 136 V HN 0.432 8.607 8.190 -0.025 0.000 0.464 137 L N 3.131 124.342 121.223 -0.020 0.000 2.446 137 L HA 0.135 4.470 4.340 -0.008 0.000 0.219 137 L C -0.522 176.346 176.870 -0.004 0.000 1.116 137 L CA 0.001 54.835 54.840 -0.009 0.000 0.844 137 L CB -0.133 41.924 42.059 -0.003 0.000 0.970 137 L HN -0.045 8.172 8.230 -0.023 0.000 0.457 138 D N -1.700 118.696 120.400 -0.006 0.000 2.334 138 D HA 0.036 4.675 4.640 -0.001 0.000 0.095 138 D C -0.404 175.894 176.300 -0.004 0.000 1.492 138 D CA 1.009 55.007 54.000 -0.003 0.000 1.287 138 D CB 1.222 42.020 40.800 -0.002 0.000 2.525 138 D HN -0.629 7.692 8.370 -0.010 0.043 0.221 139 G N -0.814 107.984 108.800 -0.005 0.000 4.867 139 G HA2 0.208 4.166 3.960 -0.003 0.000 0.258 139 G HA3 0.208 4.167 3.960 -0.001 0.000 0.258 139 G C -1.520 173.376 174.900 -0.006 0.000 0.999 139 G CA 0.484 45.582 45.100 -0.003 0.000 0.797 139 G HN 0.163 8.449 8.290 -0.006 0.000 0.505 140 R N -1.212 119.282 120.500 -0.011 0.000 2.522 140 R HA 0.072 4.405 4.340 -0.013 0.000 0.273 140 R C -2.036 174.251 176.300 -0.022 0.000 1.133 140 R CA -1.556 54.534 56.100 -0.016 0.000 0.969 140 R CB 1.849 32.136 30.300 -0.022 0.000 1.235 140 R HN -0.352 7.910 8.270 -0.012 0.000 0.433 141 E N 8.066 128.253 120.200 -0.022 0.000 2.166 141 E HA 0.145 4.633 4.350 -0.033 -0.159 0.279 141 E C -0.349 176.232 176.600 -0.031 0.000 1.095 141 E CA -0.240 56.143 56.400 -0.028 0.000 0.888 141 E CB 0.004 29.689 29.700 -0.025 0.000 1.041 141 E HN 0.354 8.704 8.360 -0.017 0.000 0.414 142 L N 4.735 125.936 121.223 -0.037 0.000 2.485 142 L HA -0.058 4.370 4.340 -0.029 -0.105 0.275 142 L C -0.178 176.677 176.870 -0.025 0.000 1.207 142 L CA 0.175 54.999 54.840 -0.027 0.000 0.855 142 L CB -0.014 42.042 42.059 -0.005 0.000 1.114 142 L HN 0.905 9.009 8.230 -0.045 0.099 0.485 143 R N 3.985 124.473 120.500 -0.019 0.000 2.593 143 R HA 0.150 4.478 4.340 -0.021 0.000 0.282 143 R C -1.190 175.106 176.300 -0.006 0.000 1.300 143 R CA -2.027 54.062 56.100 -0.018 0.000 1.221 143 R CB -0.796 29.491 30.300 -0.020 0.000 1.157 143 R HN 0.537 8.689 8.270 -0.023 0.104 0.555 144 V N 7.425 127.340 119.914 0.002 0.000 2.364 144 V HA 0.475 4.885 4.120 0.046 -0.262 0.272 144 V C -0.478 175.619 176.094 0.006 0.000 1.036 144 V CA -0.569 61.751 62.300 0.033 0.000 0.880 144 V CB -0.004 31.869 31.823 0.083 0.000 0.991 144 V HN -0.160 8.021 8.190 -0.016 0.000 0.460 145 Q N 4.183 123.988 119.800 0.008 0.000 2.458 145 Q HA 0.443 4.780 4.340 -0.005 0.000 0.282 145 Q C -1.550 174.457 176.000 0.012 0.000 1.106 145 Q CA -2.902 52.904 55.803 0.005 0.000 0.814 145 Q CB 4.701 33.444 28.738 0.008 0.000 1.425 145 Q HN 0.840 9.002 8.270 0.012 0.116 0.437 146 M N 2.621 122.226 119.600 0.008 0.000 2.194 146 M HA -0.007 4.466 4.480 -0.011 0.000 0.347 146 M C -1.291 175.046 176.300 0.063 0.000 1.439 146 M CA 0.590 55.895 55.300 0.009 0.000 1.131 146 M CB 0.671 33.264 32.600 -0.012 0.000 1.733 146 M HN 0.669 8.961 8.290 0.003 0.000 0.467 147 A N 7.741 130.633 122.820 0.120 0.000 2.736 147 A HA 0.364 4.829 4.320 0.242 0.000 0.335 147 A C -1.433 176.227 177.584 0.126 0.000 1.446 147 A CA -1.253 50.941 52.037 0.261 0.000 1.028 147 A CB -0.145 19.183 19.000 0.547 0.000 1.154 147 A HN 0.550 8.757 8.150 0.095 0.000 0.507 148 R N 3.424 123.956 120.500 0.054 0.000 2.752 148 R HA -0.033 4.210 4.340 -0.162 0.000 0.279 148 R C -0.980 175.272 176.300 -0.080 0.000 1.212 148 R CA -0.509 55.549 56.100 -0.070 0.000 1.169 148 R CB -1.036 29.242 30.300 -0.036 0.000 1.286 148 R HN -0.493 7.829 8.270 0.088 0.000 0.564 149 Y N -1.535 118.760 120.300 -0.007 0.000 2.610 149 Y HA -0.078 4.462 4.550 -0.017 0.000 0.332 149 Y C 0.007 175.880 175.900 -0.045 0.000 1.201 149 Y CA -1.158 56.928 58.100 -0.024 0.000 1.465 149 Y CB -0.041 38.402 38.460 -0.028 0.000 1.283 149 Y HN -0.689 7.561 8.280 0.139 0.113 0.563 150 G N 3.138 111.965 108.800 0.045 0.000 2.320 150 G HA2 0.007 3.902 3.960 -0.109 0.000 0.300 150 G HA3 0.007 3.958 3.960 -0.016 0.000 0.300 150 G C -1.120 173.806 174.900 0.044 0.000 1.126 150 G CA -0.319 44.769 45.100 -0.020 0.000 0.896 150 G HN 0.041 8.389 8.290 0.097 0.000 0.436 151 R N 3.410 123.916 120.500 0.009 0.000 1.654 151 R HA -0.194 4.143 4.340 -0.005 0.000 0.396 151 R C -2.273 174.093 176.300 0.110 0.000 1.258 151 R CA -0.536 55.582 56.100 0.030 0.000 1.036 151 R CB -0.576 29.726 30.300 0.003 0.000 3.126 151 R HN 0.148 8.377 8.270 -0.068 0.000 0.490 152 P HA 0.337 4.767 4.420 0.015 0.000 0.275 152 P C -1.982 175.286 177.300 -0.053 0.000 1.276 152 P CA -1.351 61.779 63.100 0.050 0.000 0.782 152 P CB 0.191 31.910 31.700 0.033 0.000 0.851 153 P HA -0.096 4.267 4.420 -0.096 0.000 0.219 153 P C -0.243 176.940 177.300 -0.195 0.000 1.150 153 P CA 0.348 63.380 63.100 -0.113 0.000 0.814 153 P CB 0.698 32.340 31.700 -0.096 0.000 0.787 154 D N -6.858 113.392 120.400 -0.250 0.000 2.945 154 D HA -0.304 3.901 4.640 -0.726 0.000 0.225 154 D C -1.155 174.734 176.300 -0.686 0.000 1.158 154 D CA 0.659 54.355 54.000 -0.506 0.000 0.805 154 D CB -0.977 39.670 40.800 -0.255 0.000 1.098 154 D HN 0.057 8.307 8.370 -0.169 0.019 0.426 155 S N -4.939 110.496 115.700 -0.441 0.000 2.671 155 S HA -0.106 4.126 4.470 -0.397 0.000 0.220 155 S C 0.201 174.717 174.600 -0.140 0.000 0.951 155 S CA 0.683 58.703 58.200 -0.300 0.000 0.932 155 S CB -0.020 63.080 63.200 -0.167 0.000 0.777 155 S HN -0.116 7.980 8.310 -0.309 0.029 0.508 156 H N -0.588 118.576 119.070 0.156 0.000 2.842 156 H HA 0.161 4.790 4.556 0.122 0.000 0.312 156 H C -1.001 174.502 175.328 0.292 0.000 1.137 156 H CA -1.795 54.378 56.048 0.208 0.000 1.176 156 H CB -2.586 27.330 29.762 0.257 0.000 1.361 156 H HN 0.045 7.697 8.280 -0.854 0.116 0.557 157 H N 2.335 121.426 119.070 0.036 0.000 2.690 157 H HA 0.105 4.705 4.556 0.073 0.000 0.289 157 H C -0.394 174.821 175.328 -0.189 0.000 1.089 157 H CA -1.234 54.802 56.048 -0.020 0.000 1.299 157 H CB 0.771 30.515 29.762 -0.030 0.000 1.405 157 H HN -0.451 7.810 8.280 0.175 0.124 0.463 158 S N 0.000 115.507 115.700 -0.321 0.000 2.498 158 S HA 0.000 4.356 4.470 -0.191 0.000 0.327 158 S CA 0.000 57.938 58.200 -0.436 0.000 1.107 158 S CB 0.000 62.922 63.200 -0.463 0.000 0.593 158 S HN 0.000 8.096 8.310 -0.356 0.000 0.517