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 2bk9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNSDEVQLIK KTWEIPVATP TDSGAAILTQ FFNRFPSNLE KFPFRDVPLE DATA SEQUENCE ELSGNARFRA HAGRIIRVFD ESIQVLGQDG DLEKLDEIWT KIAVSHIPRT DATA SEQUENCE VSKESYNQLK GVILDVLTAA SSLDESQAAT WAKLVDHVYA IIFKAIDDDG DATA SEQUENCE NAK 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 4.420 4.480 -0.099 0.000 0.227 1 M C 0.000 176.245 176.300 -0.091 0.000 1.140 1 M CA 0.000 55.234 55.300 -0.110 0.000 0.988 1 M CB 0.000 32.510 32.600 -0.150 0.000 1.302 2 N N 4.079 122.734 118.700 -0.075 0.000 2.379 2 N HA 0.315 5.021 4.740 -0.056 0.000 0.260 2 N C 0.421 175.894 175.510 -0.062 0.000 1.254 2 N CA -0.439 52.576 53.050 -0.059 0.000 0.958 2 N CB 1.555 40.015 38.487 -0.045 0.000 1.208 2 N HN 0.264 8.897 8.380 -0.073 -0.297 0.532 3 S N -1.138 114.533 115.700 -0.048 0.000 2.402 3 S HA -0.306 4.133 4.470 -0.053 0.000 0.229 3 S C 1.540 176.113 174.600 -0.044 0.000 1.021 3 S CA 2.966 61.139 58.200 -0.046 0.000 0.974 3 S CB -0.135 63.045 63.200 -0.033 0.000 0.800 3 S HN 0.480 8.765 8.310 -0.042 0.000 0.484 4 D N 1.551 121.928 120.400 -0.038 0.000 2.117 4 D HA -0.212 4.412 4.640 -0.026 0.000 0.197 4 D C 2.436 178.707 176.300 -0.048 0.000 0.987 4 D CA 3.266 57.247 54.000 -0.033 0.000 0.829 4 D CB -0.594 40.192 40.800 -0.024 0.000 0.961 4 D HN 0.411 8.760 8.370 -0.036 0.000 0.460 5 E N 0.205 120.365 120.200 -0.067 0.000 2.072 5 E HA -0.287 4.009 4.350 -0.090 0.000 0.191 5 E C 2.374 178.890 176.600 -0.140 0.000 0.985 5 E CA 2.959 59.299 56.400 -0.099 0.000 0.801 5 E CB -0.106 29.530 29.700 -0.107 0.000 0.750 5 E HN -0.808 7.513 8.360 -0.065 0.000 0.452 6 V N -0.343 119.495 119.914 -0.126 0.000 2.287 6 V HA -0.400 3.609 4.120 -0.184 0.000 0.248 6 V C 2.095 178.125 176.094 -0.106 0.000 1.053 6 V CA 4.318 66.536 62.300 -0.137 0.000 1.027 6 V CB -0.411 31.349 31.823 -0.105 0.000 0.646 6 V HN -0.380 7.746 8.190 -0.107 0.000 0.447 7 Q N -0.382 119.380 119.800 -0.064 0.000 2.084 7 Q HA -0.285 4.044 4.340 -0.018 0.000 0.202 7 Q C 2.302 178.294 176.000 -0.013 0.000 0.978 7 Q CA 2.812 58.599 55.803 -0.027 0.000 0.844 7 Q CB -0.371 28.359 28.738 -0.013 0.000 0.898 7 Q HN -0.600 7.634 8.270 -0.059 0.000 0.426 8 L N -0.036 121.170 121.223 -0.029 0.000 2.012 8 L HA -0.298 4.068 4.340 0.044 0.000 0.210 8 L C 1.707 178.584 176.870 0.012 0.000 1.073 8 L CA 3.212 58.056 54.840 0.006 0.000 0.748 8 L CB -0.404 41.652 42.059 -0.005 0.000 0.891 8 L HN -0.346 7.856 8.230 -0.046 0.000 0.431 9 I N -0.770 119.696 120.570 -0.172 0.000 2.163 9 I HA -0.597 3.282 4.170 -0.484 0.000 0.243 9 I C 2.434 178.545 176.117 -0.009 0.000 1.085 9 I CA 4.257 65.327 61.300 -0.385 0.000 1.347 9 I CB -0.458 37.093 38.000 -0.748 0.000 1.044 9 I HN -0.371 7.710 8.210 -0.215 0.000 0.408 10 K N -0.518 119.882 120.400 0.001 0.000 2.032 10 K HA -0.397 4.030 4.320 0.178 0.000 0.209 10 K C 2.765 179.500 176.600 0.226 0.000 1.048 10 K CA 3.517 59.882 56.287 0.130 0.000 0.927 10 K CB -0.239 32.302 32.500 0.068 0.000 0.712 10 K HN -0.378 7.838 8.250 -0.057 0.000 0.441 11 K N -2.695 117.802 120.400 0.162 0.000 2.057 11 K HA -0.066 4.337 4.320 0.138 0.000 0.206 11 K C 3.075 179.800 176.600 0.208 0.000 1.050 11 K CA 2.033 58.412 56.287 0.153 0.000 0.935 11 K CB -0.308 32.252 32.500 0.101 0.000 0.715 11 K HN -0.233 8.087 8.250 0.117 0.000 0.439 12 T N -1.441 113.286 114.554 0.288 0.000 2.915 12 T HA -0.194 4.284 4.350 0.213 0.000 0.269 12 T C 1.328 176.274 174.700 0.411 0.000 1.071 12 T CA 3.179 65.476 62.100 0.329 0.000 1.132 12 T CB -0.728 68.397 68.868 0.427 0.000 0.878 12 T HN -0.132 8.283 8.240 0.292 0.000 0.479 13 W N 1.961 123.469 121.300 0.348 0.000 2.425 13 W HA -0.389 4.432 4.660 0.269 0.000 0.277 13 W C 0.240 176.844 176.519 0.141 0.000 1.231 13 W CA 2.463 59.989 57.345 0.302 0.000 1.248 13 W CB 0.381 30.074 29.460 0.389 0.000 1.117 13 W HN -0.117 8.505 8.180 0.736 0.000 0.568 14 E N -2.087 118.182 120.200 0.116 0.000 2.130 14 E HA -0.501 3.777 4.350 -0.120 0.000 0.196 14 E C 2.095 178.606 176.600 -0.150 0.000 0.998 14 E CA 2.826 59.194 56.400 -0.054 0.000 0.806 14 E CB -0.196 29.521 29.700 0.028 0.000 0.738 14 E HN -0.724 7.744 8.360 0.225 0.027 0.459 15 I N -1.539 118.972 120.570 -0.098 0.000 2.110 15 I HA -0.223 3.887 4.170 -0.100 0.000 0.236 15 I C 0.109 176.102 176.117 -0.206 0.000 1.068 15 I CA 5.183 66.414 61.300 -0.115 0.000 1.333 15 I CB -2.119 35.844 38.000 -0.062 0.000 1.054 15 I HN -0.862 7.315 8.210 -0.032 0.014 0.402 16 P HA -0.103 4.177 4.420 -0.234 0.000 0.219 16 P C 1.652 178.654 177.300 -0.496 0.000 1.150 16 P CA 2.329 65.230 63.100 -0.332 0.000 0.814 16 P CB -0.257 31.259 31.700 -0.306 0.000 0.787 17 V N -0.555 118.861 119.914 -0.830 0.000 2.970 17 V HA -0.230 3.453 4.120 -0.729 0.000 0.260 17 V C 0.735 176.603 176.094 -0.377 0.000 1.100 17 V CA 1.166 62.978 62.300 -0.814 0.000 1.122 17 V CB -0.777 30.293 31.823 -1.256 0.000 0.721 17 V HN -0.243 7.375 8.190 -0.953 0.000 0.483 18 A N 1.270 123.920 122.820 -0.283 0.000 2.019 18 A HA -0.130 4.108 4.320 -0.136 0.000 0.219 18 A C 0.069 177.579 177.584 -0.122 0.000 1.164 18 A CA 2.197 54.138 52.037 -0.159 0.000 0.644 18 A CB 0.397 19.324 19.000 -0.121 0.000 0.805 18 A HN -0.458 7.482 8.150 -0.302 0.030 0.449 19 T N -5.418 109.053 114.554 -0.138 0.000 3.401 19 T HA 0.496 4.805 4.350 -0.069 0.000 0.341 19 T C -2.160 172.488 174.700 -0.087 0.000 1.674 19 T CA -2.980 59.065 62.100 -0.091 0.000 1.600 19 T CB 0.720 69.544 68.868 -0.073 0.000 0.974 19 T HN -0.654 7.450 8.240 -0.179 0.029 0.672 20 P HA -0.093 4.288 4.420 -0.064 0.000 0.216 20 P C 1.536 178.829 177.300 -0.013 0.000 1.150 20 P CA 2.442 65.515 63.100 -0.045 0.000 0.837 20 P CB 0.070 31.760 31.700 -0.016 0.000 0.786 21 T N -1.043 113.509 114.554 -0.003 0.000 2.643 21 T HA -0.321 4.050 4.350 0.035 0.000 0.264 21 T C 1.599 176.319 174.700 0.033 0.000 1.045 21 T CA 5.248 67.363 62.100 0.024 0.000 1.155 21 T CB -0.950 67.932 68.868 0.023 0.000 0.863 21 T HN -0.073 8.151 8.240 -0.009 0.010 0.420 22 D N 0.810 121.216 120.400 0.010 0.000 2.117 22 D HA -0.104 4.556 4.640 0.034 0.000 0.198 22 D C 2.584 178.890 176.300 0.009 0.000 0.982 22 D CA 3.210 57.218 54.000 0.013 0.000 0.828 22 D CB -0.455 40.340 40.800 -0.009 0.000 0.967 22 D HN 0.055 8.422 8.370 -0.005 0.000 0.464 23 S N 0.837 116.523 115.700 -0.023 0.000 2.355 23 S HA -0.267 4.180 4.470 -0.039 0.000 0.222 23 S C 2.349 176.946 174.600 -0.004 0.000 1.031 23 S CA 3.329 61.507 58.200 -0.038 0.000 0.993 23 S CB 0.049 63.192 63.200 -0.095 0.000 0.859 23 S HN 0.007 8.294 8.310 -0.037 0.000 0.453 24 G N -0.323 108.482 108.800 0.008 0.000 2.422 24 G HA2 -0.265 3.809 3.960 0.000 0.000 0.218 24 G HA3 -0.265 3.702 3.960 0.012 0.000 0.218 24 G C 0.341 175.256 174.900 0.025 0.000 1.146 24 G CA 1.801 46.907 45.100 0.010 0.000 0.769 24 G HN -0.065 8.227 8.290 0.003 0.000 0.547 25 A N 1.285 124.167 122.820 0.103 0.000 1.969 25 A HA -0.166 4.399 4.320 0.408 0.000 0.218 25 A C 1.756 179.467 177.584 0.211 0.000 1.169 25 A CA 2.716 54.917 52.037 0.273 0.000 0.635 25 A CB -0.774 18.398 19.000 0.286 0.000 0.810 25 A HN -0.214 7.992 8.150 0.093 0.000 0.445 26 A N -0.433 122.449 122.820 0.103 0.000 1.902 26 A HA -0.235 4.134 4.320 0.083 0.000 0.217 26 A C 2.219 179.848 177.584 0.075 0.000 1.181 26 A CA 2.789 54.870 52.037 0.073 0.000 0.623 26 A CB -0.549 18.465 19.000 0.024 0.000 0.818 26 A HN -0.314 7.879 8.150 0.073 0.000 0.443 27 I N -1.304 119.295 120.570 0.048 0.000 2.142 27 I HA -0.564 3.625 4.170 0.031 0.000 0.240 27 I C 1.888 178.037 176.117 0.054 0.000 1.078 27 I CA 4.553 65.871 61.300 0.030 0.000 1.343 27 I CB 0.036 38.032 38.000 -0.006 0.000 1.046 27 I HN -0.710 7.521 8.210 0.035 0.000 0.405 28 L N -2.484 118.766 121.223 0.044 0.000 2.131 28 L HA -0.310 3.975 4.340 -0.093 0.000 0.206 28 L C 2.339 179.341 176.870 0.221 0.000 1.087 28 L CA 3.085 57.922 54.840 -0.005 0.000 0.767 28 L CB -0.224 41.686 42.059 -0.247 0.000 0.917 28 L HN -0.069 8.186 8.230 0.042 0.000 0.441 29 T N -1.253 113.546 114.554 0.408 0.000 2.788 29 T HA -0.502 4.143 4.350 0.491 0.000 0.268 29 T C 1.871 176.708 174.700 0.228 0.000 1.044 29 T CA 4.531 66.845 62.100 0.358 0.000 1.139 29 T CB -0.647 68.353 68.868 0.220 0.000 0.867 29 T HN 0.141 8.634 8.240 0.422 0.000 0.454 30 Q N 1.860 121.760 119.800 0.166 0.000 2.079 30 Q HA -0.312 4.080 4.340 0.088 0.000 0.200 30 Q C 2.046 178.149 176.000 0.171 0.000 0.974 30 Q CA 2.926 58.804 55.803 0.124 0.000 0.840 30 Q CB -0.285 28.511 28.738 0.097 0.000 0.898 30 Q HN -0.700 7.664 8.270 0.157 0.000 0.430 31 F N 1.778 121.733 119.950 0.009 0.000 2.065 31 F HA -0.378 4.294 4.527 0.241 0.000 0.298 31 F C 1.364 177.225 175.800 0.102 0.000 1.112 31 F CA 3.299 61.324 58.000 0.042 0.000 1.212 31 F CB -0.059 38.827 39.000 -0.189 0.000 0.975 31 F HN -0.280 8.187 8.300 0.279 0.000 0.476 32 F N -3.789 116.270 119.950 0.181 0.000 2.259 32 F HA -0.165 4.295 4.527 -0.113 0.000 0.298 32 F C 2.335 178.128 175.800 -0.012 0.000 1.088 32 F CA 1.202 59.218 58.000 0.025 0.000 1.358 32 F CB -0.976 38.114 39.000 0.150 0.000 1.040 32 F HN -0.360 7.979 8.300 0.064 0.000 0.505 33 N N -0.125 118.672 118.700 0.161 0.000 2.106 33 N HA -0.216 4.555 4.740 0.052 0.000 0.188 33 N C 1.872 177.321 175.510 -0.102 0.000 1.029 33 N CA 2.603 55.673 53.050 0.035 0.000 0.848 33 N CB 0.106 38.609 38.487 0.026 0.000 1.007 33 N HN -0.189 8.301 8.380 0.183 0.000 0.423 34 R N -3.516 116.827 120.500 -0.262 0.000 2.090 34 R HA -0.131 3.908 4.340 -0.503 0.000 0.228 34 R C 0.652 176.464 176.300 -0.815 0.000 1.110 34 R CA 2.379 58.063 56.100 -0.693 0.000 0.973 34 R CB 0.978 30.572 30.300 -1.175 0.000 0.869 34 R HN -0.550 7.599 8.270 -0.202 0.000 0.440 35 F N -3.531 116.398 119.950 -0.035 0.000 2.584 35 F HA 0.493 4.993 4.527 -0.045 0.000 0.328 35 F C -1.815 173.928 175.800 -0.095 0.000 1.407 35 F CA -3.892 54.051 58.000 -0.096 0.000 1.145 35 F CB -0.659 38.233 39.000 -0.180 0.000 1.440 35 F HN -0.359 7.824 8.300 -0.195 0.000 0.580 36 P HA 0.015 4.636 4.420 0.139 -0.118 0.222 36 P C 1.142 178.488 177.300 0.076 0.000 1.147 36 P CA 1.536 64.691 63.100 0.091 0.000 0.790 36 P CB 0.100 31.828 31.700 0.047 0.000 0.780 37 S N -1.258 114.484 115.700 0.069 0.000 2.400 37 S HA -0.293 4.198 4.470 0.034 0.000 0.232 37 S C 2.128 176.762 174.600 0.057 0.000 1.025 37 S CA 2.668 60.897 58.200 0.048 0.000 0.993 37 S CB -0.597 62.630 63.200 0.045 0.000 0.808 37 S HN 0.083 8.412 8.310 0.083 0.030 0.478 38 N N 2.459 121.206 118.700 0.079 0.000 2.309 38 N HA -0.203 4.617 4.740 0.133 0.000 0.182 38 N C 2.204 177.908 175.510 0.323 0.000 1.018 38 N CA 2.534 55.687 53.050 0.172 0.000 0.876 38 N CB -0.228 38.252 38.487 -0.011 0.000 0.972 38 N HN -0.579 7.808 8.380 0.049 0.022 0.434 39 L N 0.386 121.693 121.223 0.140 0.000 2.081 39 L HA -0.329 3.758 4.340 -0.422 0.000 0.212 39 L C 1.668 178.504 176.870 -0.057 0.000 1.080 39 L CA 3.027 57.767 54.840 -0.166 0.000 0.754 39 L CB -0.229 41.669 42.059 -0.267 0.000 0.893 39 L HN -0.361 7.931 8.230 0.135 0.019 0.433 40 E N -2.755 117.431 120.200 -0.023 0.000 2.333 40 E HA -0.288 4.023 4.350 -0.065 0.000 0.198 40 E C 1.952 178.501 176.600 -0.085 0.000 1.007 40 E CA 1.762 58.132 56.400 -0.051 0.000 0.845 40 E CB -1.138 28.543 29.700 -0.032 0.000 0.766 40 E HN -0.508 7.830 8.360 0.002 0.023 0.507 41 K N -2.609 117.731 120.400 -0.100 0.000 2.365 41 K HA -0.120 4.076 4.320 -0.207 0.000 0.199 41 K C -0.432 175.905 176.600 -0.439 0.000 1.045 41 K CA 0.347 56.476 56.287 -0.263 0.000 0.962 41 K CB 0.017 32.306 32.500 -0.351 0.000 0.759 41 K HN -0.637 7.559 8.250 -0.028 0.037 0.469 42 F N -2.482 117.260 119.950 -0.348 0.000 2.483 42 F HA 0.340 4.617 4.527 -0.416 0.000 0.329 42 F C -1.522 173.964 175.800 -0.524 0.000 1.064 42 F CA -2.752 54.890 58.000 -0.597 0.000 0.986 42 F CB 0.810 38.963 39.000 -1.411 0.000 1.218 42 F HN -0.627 7.553 8.300 -0.120 0.048 0.484 43 P HA -0.189 4.204 4.420 -0.046 0.000 0.223 43 P C -1.003 176.297 177.300 0.001 0.000 1.151 43 P CA 1.511 64.583 63.100 -0.047 0.000 0.787 43 P CB 0.053 31.791 31.700 0.063 0.000 0.788 44 F N -6.131 113.880 119.950 0.101 0.000 2.693 44 F HA 0.236 4.774 4.527 0.018 0.000 0.303 44 F C 0.569 176.347 175.800 -0.035 0.000 1.143 44 F CA -3.207 54.807 58.000 0.025 0.000 1.389 44 F CB -1.511 37.500 39.000 0.019 0.000 1.060 44 F HN -0.703 7.264 8.300 -0.501 0.032 0.535 45 R N 0.443 120.893 120.500 -0.083 0.000 2.139 45 R HA -0.287 4.068 4.340 -0.134 -0.095 0.243 45 R C 0.080 176.367 176.300 -0.023 0.000 1.145 45 R CA 2.571 58.621 56.100 -0.083 0.000 0.976 45 R CB -0.763 29.483 30.300 -0.089 0.000 0.866 45 R HN -0.655 7.449 8.270 -0.137 0.083 0.449 46 D N -1.939 118.467 120.400 0.010 0.000 2.363 46 D HA 0.134 4.770 4.640 -0.006 0.000 0.214 46 D C -0.129 176.179 176.300 0.013 0.000 1.093 46 D CA -0.344 53.659 54.000 0.006 0.000 0.837 46 D CB 0.234 41.036 40.800 0.004 0.000 0.948 46 D HN 0.037 8.399 8.370 0.023 0.021 0.507 47 V N 3.407 123.342 119.914 0.035 0.000 2.572 47 V HA 0.077 4.198 4.120 0.000 0.000 0.291 47 V C -1.914 174.162 176.094 -0.029 0.000 1.039 47 V CA -2.468 59.836 62.300 0.006 0.000 1.055 47 V CB -0.077 31.753 31.823 0.012 0.000 0.969 47 V HN -0.567 7.615 8.190 0.070 0.051 0.482 48 P HA -0.012 4.388 4.420 -0.034 0.000 0.265 48 P C 0.219 177.479 177.300 -0.067 0.000 1.187 48 P CA -0.389 62.684 63.100 -0.044 0.000 0.766 48 P CB 0.670 32.345 31.700 -0.041 0.000 0.820 49 L N 3.909 125.102 121.223 -0.049 0.000 2.013 49 L HA -0.368 3.943 4.340 -0.048 0.000 0.212 49 L C 1.626 178.444 176.870 -0.086 0.000 1.073 49 L CA 3.336 58.147 54.840 -0.049 0.000 0.753 49 L CB -0.571 41.481 42.059 -0.012 0.000 0.890 49 L HN 0.301 8.510 8.230 -0.035 0.000 0.432 50 E N -1.884 118.272 120.200 -0.073 0.000 2.338 50 E HA -0.238 4.065 4.350 -0.079 0.000 0.197 50 E C 0.724 177.254 176.600 -0.117 0.000 1.007 50 E CA 2.322 58.673 56.400 -0.081 0.000 0.849 50 E CB -1.096 28.572 29.700 -0.054 0.000 0.774 50 E HN 0.599 8.925 8.360 -0.058 0.000 0.506 51 E N -2.142 117.977 120.200 -0.136 0.000 2.481 51 E HA 0.106 4.370 4.350 -0.143 0.000 0.198 51 E C 1.301 177.740 176.600 -0.268 0.000 1.027 51 E CA -0.303 56.002 56.400 -0.158 0.000 0.900 51 E CB 0.493 30.129 29.700 -0.106 0.000 0.993 51 E HN -0.349 7.780 8.360 -0.122 0.157 0.482 52 L N -0.010 120.981 121.223 -0.387 0.000 2.042 52 L HA -0.432 3.550 4.340 -0.597 0.000 0.210 52 L C 1.833 178.047 176.870 -1.092 0.000 1.076 52 L CA 3.562 57.958 54.840 -0.740 0.000 0.749 52 L CB -0.356 41.195 42.059 -0.848 0.000 0.893 52 L HN -0.700 7.337 8.230 -0.322 0.000 0.432 53 S N -3.395 111.796 115.700 -0.848 0.000 2.507 53 S HA -0.233 3.792 4.470 -0.742 0.000 0.235 53 S C 1.757 176.221 174.600 -0.227 0.000 0.988 53 S CA 1.921 59.789 58.200 -0.553 0.000 0.944 53 S CB -0.789 62.278 63.200 -0.221 0.000 0.762 53 S HN 0.224 8.163 8.310 -0.619 0.000 0.526 54 G N 0.072 108.739 108.800 -0.223 0.000 2.813 54 G HA2 -0.091 3.806 3.960 -0.105 0.000 0.209 54 G HA3 -0.091 3.826 3.960 -0.073 0.000 0.209 54 G C -1.389 173.458 174.900 -0.088 0.000 1.150 54 G CA -0.577 44.455 45.100 -0.114 0.000 0.785 54 G HN -0.453 7.650 8.290 -0.264 0.028 0.535 55 N N 0.987 119.604 118.700 -0.139 0.000 2.472 55 N HA 0.004 4.721 4.740 -0.038 0.000 0.277 55 N C 0.133 175.649 175.510 0.009 0.000 1.081 55 N CA -0.233 52.771 53.050 -0.076 0.000 0.973 55 N CB 1.706 40.095 38.487 -0.162 0.000 1.105 55 N HN -0.594 7.483 8.380 -0.243 0.157 0.470 56 A N 6.198 129.046 122.820 0.048 0.000 1.933 56 A HA -0.275 4.088 4.320 0.071 0.000 0.218 56 A C 1.859 179.512 177.584 0.115 0.000 1.175 56 A CA 3.072 55.155 52.037 0.077 0.000 0.628 56 A CB -0.128 18.915 19.000 0.071 0.000 0.814 56 A HN 0.809 8.986 8.150 0.046 0.000 0.444 57 R N -1.638 118.958 120.500 0.160 0.000 2.090 57 R HA -0.252 4.229 4.340 0.236 0.000 0.228 57 R C 2.144 178.575 176.300 0.217 0.000 1.110 57 R CA 2.664 58.922 56.100 0.263 0.000 0.973 57 R CB -0.081 30.469 30.300 0.416 0.000 0.869 57 R HN -0.589 7.911 8.270 0.163 -0.133 0.440 58 F N 2.188 121.938 119.950 -0.334 0.000 2.095 58 F HA -0.431 3.690 4.527 -0.676 0.000 0.298 58 F C 1.189 176.908 175.800 -0.136 0.000 1.104 58 F CA 3.856 61.501 58.000 -0.592 0.000 1.232 58 F CB 0.125 38.564 39.000 -0.936 0.000 0.987 58 F HN -0.135 8.381 8.300 -0.151 -0.306 0.475 59 R N -2.231 118.366 120.500 0.161 0.000 2.096 59 R HA -0.510 3.901 4.340 0.119 0.000 0.235 59 R C 2.231 178.552 176.300 0.035 0.000 1.127 59 R CA 3.640 59.807 56.100 0.111 0.000 0.968 59 R CB -0.396 29.979 30.300 0.126 0.000 0.861 59 R HN -0.111 8.280 8.270 0.201 0.000 0.440 60 A N -0.766 122.100 122.820 0.076 0.000 1.902 60 A HA -0.243 4.117 4.320 0.066 0.000 0.217 60 A C 1.725 179.361 177.584 0.086 0.000 1.181 60 A CA 3.146 55.236 52.037 0.089 0.000 0.623 60 A CB -1.048 18.033 19.000 0.134 0.000 0.818 60 A HN -0.158 8.053 8.150 0.102 0.000 0.443 61 H N -0.297 118.791 119.070 0.031 0.000 2.357 61 H HA -0.274 4.357 4.556 0.125 0.000 0.301 61 H C 1.897 177.197 175.328 -0.047 0.000 1.082 61 H CA 3.727 59.809 56.048 0.057 0.000 1.342 61 H CB 0.659 30.515 29.762 0.157 0.000 1.389 61 H HN -0.516 7.887 8.280 0.206 0.000 0.511 62 A N -1.812 120.917 122.820 -0.151 0.000 1.883 62 A HA -0.318 3.903 4.320 -0.165 0.000 0.217 62 A C 1.819 179.361 177.584 -0.069 0.000 1.186 62 A CA 3.212 55.138 52.037 -0.184 0.000 0.624 62 A CB -0.581 18.234 19.000 -0.308 0.000 0.822 62 A HN 0.028 8.038 8.150 -0.233 0.000 0.444 63 G N -2.977 105.800 108.800 -0.038 0.000 2.408 63 G HA2 -0.338 3.629 3.960 0.012 0.000 0.217 63 G HA3 -0.338 3.634 3.960 0.021 0.000 0.217 63 G C 1.250 176.156 174.900 0.008 0.000 1.150 63 G CA 1.494 46.597 45.100 0.005 0.000 0.776 63 G HN -0.147 8.119 8.290 -0.039 0.000 0.542 64 R N 2.094 122.568 120.500 -0.044 0.000 2.081 64 R HA -0.345 3.976 4.340 -0.031 0.000 0.235 64 R C 2.364 178.643 176.300 -0.034 0.000 1.131 64 R CA 3.403 59.463 56.100 -0.067 0.000 0.960 64 R CB -0.195 30.017 30.300 -0.146 0.000 0.856 64 R HN -0.527 7.622 8.270 -0.067 0.081 0.436 65 I N 0.256 120.801 120.570 -0.043 0.000 2.163 65 I HA -0.509 3.752 4.170 0.151 0.000 0.243 65 I C 1.944 178.259 176.117 0.329 0.000 1.085 65 I CA 4.082 65.466 61.300 0.140 0.000 1.347 65 I CB -0.242 37.833 38.000 0.124 0.000 1.044 65 I HN -0.486 7.652 8.210 -0.121 0.000 0.408 66 I N -1.157 119.569 120.570 0.259 0.000 2.179 66 I HA -0.503 4.014 4.170 0.577 0.000 0.242 66 I C 2.396 178.768 176.117 0.424 0.000 1.088 66 I CA 2.802 64.338 61.300 0.394 0.000 1.357 66 I CB -1.445 36.683 38.000 0.212 0.000 1.051 66 I HN -0.800 7.506 8.210 0.160 0.000 0.409 67 R N -0.707 119.931 120.500 0.230 0.000 2.092 67 R HA -0.294 4.182 4.340 0.227 0.000 0.231 67 R C 2.755 179.132 176.300 0.128 0.000 1.119 67 R CA 3.790 59.995 56.100 0.176 0.000 0.970 67 R CB -0.101 30.249 30.300 0.084 0.000 0.864 67 R HN -0.155 8.211 8.270 0.160 0.000 0.440 68 V N 0.271 120.213 119.914 0.048 0.000 2.358 68 V HA -0.400 3.615 4.120 -0.175 0.000 0.246 68 V C 1.872 177.916 176.094 -0.083 0.000 1.047 68 V CA 3.843 66.058 62.300 -0.142 0.000 1.035 68 V CB -0.491 31.107 31.823 -0.376 0.000 0.658 68 V HN -0.132 8.093 8.190 0.058 0.000 0.452 69 F N -0.439 119.593 119.950 0.138 0.000 2.171 69 F HA -0.493 4.138 4.527 0.172 0.000 0.300 69 F C 1.834 177.582 175.800 -0.087 0.000 1.090 69 F CA 4.793 62.833 58.000 0.067 0.000 1.293 69 F CB -0.348 38.630 39.000 -0.036 0.000 1.013 69 F HN -0.544 7.983 8.300 0.379 0.000 0.486 70 D N -1.219 119.383 120.400 0.337 0.000 2.117 70 D HA -0.308 4.565 4.640 0.388 0.000 0.197 70 D C 2.350 178.748 176.300 0.164 0.000 0.987 70 D CA 3.819 58.050 54.000 0.385 0.000 0.829 70 D CB -0.060 41.072 40.800 0.554 0.000 0.961 70 D HN -0.192 8.382 8.370 0.472 0.079 0.460 71 E N -1.517 118.742 120.200 0.098 0.000 2.118 71 E HA -0.341 4.036 4.350 0.045 0.000 0.195 71 E C 2.579 179.184 176.600 0.009 0.000 0.992 71 E CA 3.004 59.421 56.400 0.029 0.000 0.804 71 E CB -0.258 29.422 29.700 -0.034 0.000 0.741 71 E HN -0.206 8.214 8.360 0.100 0.000 0.458 72 S N -0.075 115.631 115.700 0.010 0.000 2.355 72 S HA -0.325 4.181 4.470 0.061 0.000 0.222 72 S C 2.424 177.018 174.600 -0.010 0.000 1.031 72 S CA 3.273 61.502 58.200 0.049 0.000 0.993 72 S CB -0.017 63.285 63.200 0.169 0.000 0.859 72 S HN -0.604 7.617 8.310 0.007 0.094 0.453 73 I N 1.949 122.476 120.570 -0.071 0.000 2.394 73 I HA -0.540 3.534 4.170 -0.160 0.000 0.251 73 I C 1.584 177.671 176.117 -0.050 0.000 1.136 73 I CA 3.832 65.050 61.300 -0.137 0.000 1.425 73 I CB -0.264 37.541 38.000 -0.324 0.000 1.079 73 I HN -0.159 8.002 8.210 -0.082 0.000 0.425 74 Q N -1.982 117.821 119.800 0.006 0.000 2.234 74 Q HA -0.347 4.018 4.340 0.041 0.000 0.206 74 Q C 2.060 178.062 176.000 0.003 0.000 0.980 74 Q CA 3.001 58.820 55.803 0.027 0.000 0.869 74 Q CB 0.084 28.852 28.738 0.049 0.000 0.912 74 Q HN -0.304 7.967 8.270 0.020 0.011 0.436 75 V N -5.637 114.272 119.914 -0.010 0.000 3.406 75 V HA -0.010 4.104 4.120 -0.010 0.000 0.263 75 V C -0.881 175.192 176.094 -0.034 0.000 1.172 75 V CA -0.621 61.670 62.300 -0.015 0.000 1.140 75 V CB -0.221 31.597 31.823 -0.008 0.000 0.784 75 V HN -0.820 7.339 8.190 -0.011 0.024 0.467 76 L N -0.152 121.038 121.223 -0.054 0.000 2.485 76 L HA -0.391 3.895 4.340 -0.089 0.000 0.275 76 L C 0.773 177.602 176.870 -0.067 0.000 1.207 76 L CA 1.014 55.805 54.840 -0.081 0.000 0.855 76 L CB -0.610 41.377 42.059 -0.120 0.000 1.114 76 L HN -0.838 7.315 8.230 -0.055 0.044 0.485 77 G N -0.425 108.330 108.800 -0.075 0.000 2.184 77 G HA2 -0.445 3.480 3.960 -0.058 0.000 0.264 77 G HA3 -0.445 3.474 3.960 -0.068 0.000 0.264 77 G C -0.217 174.656 174.900 -0.044 0.000 0.975 77 G CA 0.430 45.493 45.100 -0.061 0.000 0.642 77 G HN 0.494 8.732 8.290 -0.088 0.000 0.536 78 Q N -1.104 118.673 119.800 -0.038 0.000 2.378 78 Q HA 0.274 4.599 4.340 -0.025 0.000 0.276 78 Q C -1.611 174.374 176.000 -0.025 0.000 1.083 78 Q CA -1.822 53.965 55.803 -0.027 0.000 0.856 78 Q CB 2.023 30.749 28.738 -0.019 0.000 1.383 78 Q HN -0.729 7.449 8.270 -0.041 0.068 0.458 79 D N -0.136 120.253 120.400 -0.019 0.000 2.443 79 D HA -0.149 4.480 4.640 -0.019 0.000 0.239 79 D C 1.002 177.293 176.300 -0.014 0.000 1.136 79 D CA 1.472 55.462 54.000 -0.017 0.000 0.879 79 D CB -0.073 40.720 40.800 -0.012 0.000 1.195 79 D HN 0.201 8.561 8.370 -0.017 0.000 0.443 80 G N 3.595 112.388 108.800 -0.013 0.000 2.179 80 G HA2 -0.370 3.587 3.960 -0.006 0.000 0.260 80 G HA3 -0.370 3.730 3.960 -0.005 -0.143 0.260 80 G C 0.490 175.386 174.900 -0.007 0.000 0.977 80 G CA 0.553 45.649 45.100 -0.008 0.000 0.641 80 G HN 0.414 8.696 8.290 -0.013 0.000 0.533 81 D N 1.103 121.493 120.400 -0.018 0.000 2.092 81 D HA -0.346 4.283 4.640 -0.018 0.000 0.193 81 D C 1.711 178.006 176.300 -0.008 0.000 0.994 81 D CA 3.089 57.075 54.000 -0.024 0.000 0.828 81 D CB -0.988 39.779 40.800 -0.055 0.000 0.963 81 D HN -0.389 7.920 8.370 -0.024 0.047 0.450 82 L N -0.023 121.195 121.223 -0.008 0.000 2.046 82 L HA -0.350 4.019 4.340 0.049 0.000 0.208 82 L C 2.264 179.170 176.870 0.060 0.000 1.077 82 L CA 3.466 58.327 54.840 0.034 0.000 0.747 82 L CB -0.517 41.559 42.059 0.028 0.000 0.896 82 L HN -0.025 8.194 8.230 -0.019 0.000 0.432 83 E N -1.005 119.215 120.200 0.032 0.000 2.051 83 E HA -0.375 3.994 4.350 0.032 0.000 0.192 83 E C 2.400 179.019 176.600 0.032 0.000 0.991 83 E CA 3.703 60.120 56.400 0.028 0.000 0.799 83 E CB -0.848 28.860 29.700 0.013 0.000 0.748 83 E HN 0.055 8.427 8.360 0.019 0.000 0.449 84 K N 0.094 120.510 120.400 0.026 0.000 2.097 84 K HA -0.200 4.126 4.320 0.011 0.000 0.205 84 K C 2.404 179.035 176.600 0.051 0.000 1.050 84 K CA 3.137 59.437 56.287 0.022 0.000 0.938 84 K CB 0.081 32.587 32.500 0.009 0.000 0.718 84 K HN -0.285 7.977 8.250 0.020 0.000 0.442 85 L N -0.836 120.444 121.223 0.097 0.000 2.046 85 L HA -0.393 4.100 4.340 0.255 0.000 0.208 85 L C 1.735 178.741 176.870 0.225 0.000 1.077 85 L CA 3.346 58.312 54.840 0.211 0.000 0.747 85 L CB -0.382 41.812 42.059 0.224 0.000 0.896 85 L HN -0.068 8.211 8.230 0.081 0.000 0.432 86 D N -1.255 119.226 120.400 0.134 0.000 2.117 86 D HA -0.384 4.313 4.640 0.095 0.000 0.197 86 D C 1.873 178.212 176.300 0.066 0.000 0.987 86 D CA 3.881 57.935 54.000 0.090 0.000 0.829 86 D CB 0.187 41.018 40.800 0.052 0.000 0.961 86 D HN -0.358 8.082 8.370 0.116 0.000 0.460 87 E N -0.167 120.055 120.200 0.036 0.000 2.031 87 E HA -0.327 4.022 4.350 -0.002 0.000 0.193 87 E C 2.410 178.985 176.600 -0.042 0.000 0.994 87 E CA 3.017 59.416 56.400 -0.002 0.000 0.800 87 E CB 0.046 29.738 29.700 -0.012 0.000 0.752 87 E HN -0.609 7.774 8.360 0.038 0.000 0.447 88 I N -0.739 119.783 120.570 -0.080 0.000 2.118 88 I HA -0.506 3.508 4.170 -0.258 0.000 0.241 88 I C 2.126 178.024 176.117 -0.364 0.000 1.070 88 I CA 3.948 65.082 61.300 -0.276 0.000 1.327 88 I CB -0.017 37.751 38.000 -0.387 0.000 1.034 88 I HN -0.354 7.834 8.210 -0.037 0.000 0.405 89 W N -3.234 118.011 121.300 -0.091 0.000 2.576 89 W HA -0.127 4.459 4.660 -0.124 0.000 0.270 89 W C 2.206 178.666 176.519 -0.098 0.000 1.255 89 W CA 3.205 60.477 57.345 -0.122 0.000 1.314 89 W CB 0.021 29.380 29.460 -0.168 0.000 1.101 89 W HN -0.187 8.065 8.180 0.121 0.000 0.595 90 T N 3.083 117.690 114.554 0.088 0.000 2.746 90 T HA -0.392 3.988 4.350 0.049 0.000 0.267 90 T C 1.359 176.072 174.700 0.022 0.000 1.039 90 T CA 5.122 67.248 62.100 0.043 0.000 1.142 90 T CB -0.699 68.183 68.868 0.024 0.000 0.866 90 T HN -0.064 8.226 8.240 0.084 0.000 0.444 91 K N 1.779 122.167 120.400 -0.020 0.000 2.057 91 K HA -0.259 4.052 4.320 -0.015 0.000 0.206 91 K C 2.098 178.690 176.600 -0.013 0.000 1.050 91 K CA 3.366 59.632 56.287 -0.034 0.000 0.935 91 K CB -0.205 32.251 32.500 -0.073 0.000 0.715 91 K HN -0.788 7.437 8.250 -0.042 0.000 0.439 92 I N -1.178 119.365 120.570 -0.044 0.000 2.163 92 I HA -0.432 3.785 4.170 0.078 0.000 0.243 92 I C 2.053 178.336 176.117 0.276 0.000 1.085 92 I CA 2.159 63.501 61.300 0.070 0.000 1.347 92 I CB -1.381 36.579 38.000 -0.067 0.000 1.044 92 I HN -0.494 7.643 8.210 -0.121 0.000 0.408 93 A N 0.902 123.831 122.820 0.181 0.000 1.883 93 A HA -0.192 4.285 4.320 0.262 0.000 0.217 93 A C 2.999 180.703 177.584 0.201 0.000 1.186 93 A CA 2.941 55.092 52.037 0.191 0.000 0.624 93 A CB -0.427 18.615 19.000 0.070 0.000 0.822 93 A HN -0.229 7.993 8.150 0.121 0.000 0.444 94 V N -1.183 118.800 119.914 0.115 0.000 2.515 94 V HA -0.455 3.712 4.120 0.080 0.000 0.250 94 V C 2.433 178.568 176.094 0.067 0.000 1.058 94 V CA 3.555 65.901 62.300 0.077 0.000 1.064 94 V CB -0.504 31.341 31.823 0.037 0.000 0.675 94 V HN -0.140 8.103 8.190 0.087 0.000 0.461 95 S N 0.439 116.172 115.700 0.055 0.000 2.419 95 S HA -0.279 4.156 4.470 -0.058 0.000 0.233 95 S C 1.021 175.539 174.600 -0.137 0.000 1.016 95 S CA 2.881 61.047 58.200 -0.056 0.000 0.974 95 S CB -0.043 63.084 63.200 -0.121 0.000 0.786 95 S HN -0.096 8.260 8.310 0.075 0.000 0.492 96 H N 0.006 119.123 119.070 0.078 0.000 2.553 96 H HA 0.104 4.677 4.556 0.029 0.000 0.265 96 H C 1.048 176.400 175.328 0.039 0.000 0.964 96 H CA 1.538 57.624 56.048 0.065 0.000 1.156 96 H CB 0.328 30.163 29.762 0.123 0.000 1.411 96 H HN -0.670 7.762 8.280 0.300 0.028 0.558 97 I N 2.739 123.387 120.570 0.130 0.000 2.194 97 I HA -0.185 4.254 4.170 0.092 -0.213 0.246 97 I C -0.046 176.090 176.117 0.032 0.000 1.093 97 I CA 5.434 66.780 61.300 0.077 0.000 1.355 97 I CB -1.792 36.242 38.000 0.057 0.000 1.046 97 I HN -0.592 7.693 8.210 0.126 0.000 0.413 98 P HA -0.081 4.331 4.420 -0.014 0.000 0.234 98 P C -0.097 177.184 177.300 -0.033 0.000 1.167 98 P CA 1.665 64.754 63.100 -0.018 0.000 0.763 98 P CB -0.433 31.247 31.700 -0.033 0.000 0.835 99 R N -4.353 116.132 120.500 -0.026 0.000 2.508 99 R HA 0.418 4.713 4.340 -0.075 0.000 0.300 99 R C -0.607 175.673 176.300 -0.033 0.000 0.970 99 R CA -1.940 54.127 56.100 -0.055 0.000 1.102 99 R CB -0.065 30.179 30.300 -0.093 0.000 1.246 99 R HN -0.160 7.934 8.270 0.000 0.176 0.539 100 T N -2.692 111.861 114.554 -0.002 0.000 3.473 100 T HA -0.501 3.860 4.350 0.020 0.000 0.403 100 T C -1.295 173.400 174.700 -0.009 0.000 0.768 100 T CA 1.094 63.195 62.100 0.002 0.000 2.009 100 T CB -1.940 66.922 68.868 -0.010 0.000 1.715 100 T HN -0.329 7.916 8.240 0.009 0.000 0.666 101 V N 2.634 122.546 119.914 -0.003 0.000 2.405 101 V HA -0.088 3.977 4.120 -0.091 0.000 0.264 101 V C -0.485 175.585 176.094 -0.041 0.000 1.048 101 V CA 0.077 62.322 62.300 -0.092 0.000 0.966 101 V CB -0.833 30.827 31.823 -0.271 0.000 1.015 101 V HN -0.632 7.580 8.190 0.037 0.000 0.477 102 S N 6.554 122.236 115.700 -0.030 0.000 2.624 102 S HA 0.073 4.682 4.470 0.006 -0.136 0.263 102 S C 1.050 175.691 174.600 0.068 0.000 1.287 102 S CA -0.301 57.902 58.200 0.005 0.000 0.990 102 S CB 1.390 64.581 63.200 -0.014 0.000 0.950 102 S HN -0.077 8.208 8.310 -0.042 0.000 0.561 103 K N 1.365 121.736 120.400 -0.048 0.000 2.097 103 K HA -0.364 3.913 4.320 -0.072 0.000 0.206 103 K C 2.210 178.853 176.600 0.072 0.000 1.049 103 K CA 4.067 60.256 56.287 -0.163 0.000 0.933 103 K CB -0.294 31.819 32.500 -0.645 0.000 0.717 103 K HN 0.102 8.285 8.250 -0.112 0.000 0.442 104 E N -0.537 119.675 120.200 0.021 0.000 2.058 104 E HA -0.339 4.040 4.350 0.049 0.000 0.194 104 E C 1.855 178.483 176.600 0.047 0.000 0.997 104 E CA 3.090 59.510 56.400 0.033 0.000 0.801 104 E CB -0.334 29.360 29.700 -0.010 0.000 0.746 104 E HN -0.066 8.283 8.360 -0.018 0.000 0.450 105 S N 0.304 116.033 115.700 0.050 0.000 2.356 105 S HA -0.302 4.439 4.470 0.079 -0.223 0.223 105 S C 2.377 177.074 174.600 0.162 0.000 1.032 105 S CA 3.063 61.313 58.200 0.084 0.000 1.005 105 S CB -0.035 63.182 63.200 0.029 0.000 0.867 105 S HN -0.366 7.963 8.310 0.032 0.000 0.449 106 Y N 0.050 120.456 120.300 0.176 0.000 2.165 106 Y HA -0.351 4.289 4.550 0.150 0.000 0.286 106 Y C 2.520 178.663 175.900 0.404 0.000 1.155 106 Y CA 3.622 61.861 58.100 0.232 0.000 1.164 106 Y CB -0.486 38.100 38.460 0.210 0.000 0.978 106 Y HN -0.283 8.126 8.280 0.216 0.000 0.513 107 N N -1.941 117.073 118.700 0.524 0.000 2.244 107 N HA -0.296 4.683 4.740 0.398 0.000 0.183 107 N C 2.456 178.046 175.510 0.132 0.000 1.016 107 N CA 2.908 56.165 53.050 0.344 0.000 0.866 107 N CB -0.653 37.995 38.487 0.270 0.000 0.980 107 N HN -0.194 8.471 8.380 0.474 0.000 0.430 108 Q N 0.122 119.926 119.800 0.007 0.000 2.061 108 Q HA -0.340 3.756 4.340 -0.408 0.000 0.204 108 Q C 2.491 178.589 176.000 0.163 0.000 0.984 108 Q CA 3.169 58.829 55.803 -0.237 0.000 0.846 108 Q CB 0.011 28.337 28.738 -0.687 0.000 0.902 108 Q HN -0.047 8.234 8.270 0.018 0.000 0.421 109 L N -0.641 120.689 121.223 0.180 0.000 2.093 109 L HA -0.273 4.037 4.340 -0.051 0.000 0.208 109 L C 1.166 178.081 176.870 0.075 0.000 1.085 109 L CA 2.598 57.417 54.840 -0.035 0.000 0.755 109 L CB -0.280 41.563 42.059 -0.360 0.000 0.904 109 L HN -0.377 7.972 8.230 0.197 0.000 0.435 110 K N -0.390 120.082 120.400 0.119 0.000 2.032 110 K HA -0.421 3.836 4.320 -0.105 0.000 0.209 110 K C 2.224 178.788 176.600 -0.060 0.000 1.048 110 K CA 3.814 60.051 56.287 -0.083 0.000 0.927 110 K CB -0.425 31.857 32.500 -0.363 0.000 0.712 110 K HN -0.084 8.200 8.250 0.200 0.086 0.441 111 G N -2.813 105.998 108.800 0.018 0.000 2.422 111 G HA2 -0.206 3.806 3.960 0.087 0.000 0.218 111 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 111 G C 1.475 176.413 174.900 0.063 0.000 1.140 111 G CA 2.010 47.136 45.100 0.043 0.000 0.775 111 G HN -0.575 7.746 8.290 0.053 0.000 0.545 112 V N 3.265 123.249 119.914 0.117 0.000 2.379 112 V HA -0.324 3.858 4.120 0.103 0.000 0.245 112 V C 1.767 177.868 176.094 0.012 0.000 1.044 112 V CA 2.959 65.322 62.300 0.105 0.000 1.036 112 V CB -0.242 31.698 31.823 0.195 0.000 0.664 112 V HN -0.858 7.414 8.190 0.155 0.011 0.453 113 I N 0.285 120.839 120.570 -0.027 0.000 2.163 113 I HA -0.666 3.441 4.170 -0.106 0.000 0.243 113 I C 1.895 177.919 176.117 -0.156 0.000 1.085 113 I CA 4.853 66.088 61.300 -0.108 0.000 1.347 113 I CB -0.291 37.627 38.000 -0.137 0.000 1.044 113 I HN -0.127 8.078 8.210 -0.010 0.000 0.408 114 L N -1.885 119.262 121.223 -0.127 0.000 2.083 114 L HA -0.476 3.749 4.340 -0.191 0.000 0.209 114 L C 1.940 178.738 176.870 -0.119 0.000 1.083 114 L CA 3.296 58.054 54.840 -0.136 0.000 0.752 114 L CB -0.670 41.339 42.059 -0.085 0.000 0.899 114 L HN -0.500 7.671 8.230 -0.099 0.000 0.433 115 D N -0.461 119.898 120.400 -0.069 0.000 2.097 115 D HA -0.276 4.335 4.640 -0.049 0.000 0.195 115 D C 2.302 178.556 176.300 -0.076 0.000 0.989 115 D CA 3.706 57.675 54.000 -0.051 0.000 0.827 115 D CB 0.111 40.907 40.800 -0.007 0.000 0.966 115 D HN -0.470 7.873 8.370 -0.045 0.000 0.456 116 V N 0.382 120.246 119.914 -0.083 0.000 2.295 116 V HA -0.416 3.663 4.120 -0.068 0.000 0.246 116 V C 1.904 177.909 176.094 -0.148 0.000 1.049 116 V CA 4.125 66.370 62.300 -0.091 0.000 1.024 116 V CB -0.124 31.656 31.823 -0.072 0.000 0.648 116 V HN -0.305 7.840 8.190 -0.075 0.000 0.447 117 L N -1.545 119.538 121.223 -0.233 0.000 2.093 117 L HA -0.383 3.770 4.340 -0.312 0.000 0.208 117 L C 2.416 179.098 176.870 -0.313 0.000 1.085 117 L CA 3.283 57.907 54.840 -0.361 0.000 0.755 117 L CB -0.941 40.721 42.059 -0.662 0.000 0.904 117 L HN -0.172 7.913 8.230 -0.241 0.000 0.435 118 T N 0.896 115.307 114.554 -0.238 0.000 2.684 118 T HA -0.427 3.822 4.350 -0.169 0.000 0.267 118 T C 1.648 176.283 174.700 -0.108 0.000 1.036 118 T CA 4.822 66.829 62.100 -0.156 0.000 1.148 118 T CB -0.655 68.153 68.868 -0.100 0.000 0.863 118 T HN -0.208 7.900 8.240 -0.220 0.000 0.436 119 A N -0.116 122.646 122.820 -0.095 0.000 1.873 119 A HA -0.126 4.161 4.320 -0.055 0.000 0.215 119 A C 2.329 179.869 177.584 -0.074 0.000 1.186 119 A CA 2.696 54.692 52.037 -0.068 0.000 0.616 119 A CB -0.951 18.017 19.000 -0.054 0.000 0.823 119 A HN -0.558 7.532 8.150 -0.100 0.000 0.442 120 A N -1.504 121.258 122.820 -0.098 0.000 1.902 120 A HA -0.268 4.007 4.320 -0.076 0.000 0.217 120 A C 1.377 178.912 177.584 -0.083 0.000 1.181 120 A CA 2.384 54.364 52.037 -0.094 0.000 0.623 120 A CB -0.017 18.912 19.000 -0.119 0.000 0.818 120 A HN 0.043 8.123 8.150 -0.117 0.000 0.443 121 S N -4.268 111.375 115.700 -0.095 0.000 2.557 121 S HA 0.060 4.508 4.470 -0.036 0.000 0.223 121 S C -1.171 173.412 174.600 -0.029 0.000 0.969 121 S CA -0.546 57.622 58.200 -0.052 0.000 0.927 121 S CB 0.961 64.136 63.200 -0.041 0.000 0.806 121 S HN -0.559 7.675 8.310 -0.126 0.000 0.489 122 S N 0.136 115.812 115.700 -0.040 0.000 3.628 122 S HA -0.465 4.048 4.470 -0.027 -0.059 0.373 122 S C -0.904 173.692 174.600 -0.007 0.000 0.968 122 S CA 0.549 58.736 58.200 -0.022 0.000 1.215 122 S CB -1.633 61.561 63.200 -0.011 0.000 0.912 122 S HN -0.551 7.560 8.310 -0.053 0.167 0.495 123 L N 0.093 121.305 121.223 -0.018 0.000 2.367 123 L HA -0.105 4.596 4.340 0.041 -0.336 0.275 123 L C 0.712 177.592 176.870 0.017 0.000 1.129 123 L CA -0.000 54.848 54.840 0.014 0.000 0.839 123 L CB 0.514 42.574 42.059 0.002 0.000 1.133 123 L HN -0.623 7.581 8.230 -0.044 0.000 0.453 124 D N 4.074 124.494 120.400 0.033 0.000 2.414 124 D HA 0.011 4.662 4.640 0.017 0.000 0.251 124 D C 0.417 176.737 176.300 0.032 0.000 1.252 124 D CA -1.313 52.703 54.000 0.026 0.000 0.999 124 D CB 0.875 41.690 40.800 0.026 0.000 1.093 124 D HN 0.126 9.119 8.370 0.043 -0.597 0.515 125 E N -1.426 118.788 120.200 0.024 0.000 2.077 125 E HA -0.363 4.001 4.350 0.024 0.000 0.193 125 E C 2.196 178.816 176.600 0.034 0.000 0.989 125 E CA 3.888 60.303 56.400 0.025 0.000 0.800 125 E CB -0.176 29.534 29.700 0.017 0.000 0.746 125 E HN 0.369 8.741 8.360 0.020 0.000 0.452 126 S N 0.492 116.212 115.700 0.033 0.000 2.368 126 S HA -0.316 4.170 4.470 0.027 0.000 0.224 126 S C 2.275 176.908 174.600 0.055 0.000 1.029 126 S CA 3.147 61.367 58.200 0.033 0.000 0.988 126 S CB -0.274 62.941 63.200 0.025 0.000 0.838 126 S HN -0.522 7.885 8.310 0.029 -0.080 0.462 127 Q N 1.478 121.324 119.800 0.077 0.000 2.079 127 Q HA -0.288 4.126 4.340 0.124 0.000 0.200 127 Q C 2.398 178.530 176.000 0.220 0.000 0.974 127 Q CA 3.090 58.976 55.803 0.139 0.000 0.840 127 Q CB -0.014 28.812 28.738 0.147 0.000 0.898 127 Q HN -0.056 8.613 8.270 0.067 -0.359 0.430 128 A N -0.703 122.205 122.820 0.148 0.000 1.933 128 A HA -0.307 4.123 4.320 0.182 0.000 0.218 128 A C 1.624 179.291 177.584 0.138 0.000 1.175 128 A CA 2.974 55.094 52.037 0.138 0.000 0.628 128 A CB -0.633 18.397 19.000 0.051 0.000 0.814 128 A HN 0.100 8.310 8.150 0.101 0.000 0.444 129 A N -2.292 120.578 122.820 0.084 0.000 1.933 129 A HA -0.275 4.070 4.320 0.042 0.000 0.218 129 A C 1.980 179.590 177.584 0.043 0.000 1.175 129 A CA 3.127 55.194 52.037 0.050 0.000 0.628 129 A CB -0.809 18.206 19.000 0.025 0.000 0.814 129 A HN -0.112 8.001 8.150 0.071 0.080 0.444 130 T N 1.683 116.263 114.554 0.045 0.000 2.708 130 T HA -0.264 4.053 4.350 -0.055 0.000 0.266 130 T C 1.716 176.375 174.700 -0.068 0.000 1.037 130 T CA 5.347 67.426 62.100 -0.035 0.000 1.146 130 T CB -0.387 68.441 68.868 -0.068 0.000 0.865 130 T HN -0.539 7.741 8.240 0.066 0.000 0.435 131 W N 0.871 122.143 121.300 -0.047 0.000 2.338 131 W HA -0.458 4.163 4.660 -0.064 0.000 0.304 131 W C 1.709 178.178 176.519 -0.083 0.000 1.212 131 W CA 4.347 61.654 57.345 -0.063 0.000 1.264 131 W CB -0.879 28.544 29.460 -0.060 0.000 1.142 131 W HN -0.419 7.935 8.180 0.290 0.000 0.512 132 A N -2.432 120.474 122.820 0.143 0.000 1.972 132 A HA -0.422 3.905 4.320 0.012 0.000 0.219 132 A C 1.345 178.915 177.584 -0.023 0.000 1.169 132 A CA 3.052 55.106 52.037 0.029 0.000 0.635 132 A CB -1.037 17.966 19.000 0.005 0.000 0.810 132 A HN 0.220 8.463 8.150 0.155 0.000 0.446 133 K N -0.730 119.653 120.400 -0.027 0.000 2.057 133 K HA -0.289 4.004 4.320 -0.044 0.000 0.207 133 K C 1.965 178.527 176.600 -0.062 0.000 1.049 133 K CA 3.194 59.450 56.287 -0.051 0.000 0.931 133 K CB -0.047 32.414 32.500 -0.065 0.000 0.714 133 K HN -0.500 7.648 8.250 -0.017 0.092 0.440 134 L N -0.421 120.747 121.223 -0.092 0.000 2.017 134 L HA -0.296 3.975 4.340 -0.115 0.000 0.208 134 L C 1.422 178.260 176.870 -0.054 0.000 1.073 134 L CA 3.260 58.039 54.840 -0.101 0.000 0.745 134 L CB -0.290 41.660 42.059 -0.183 0.000 0.894 134 L HN -0.698 7.469 8.230 -0.106 0.000 0.432 135 V N -0.529 119.369 119.914 -0.026 0.000 2.343 135 V HA -0.549 3.547 4.120 -0.041 0.000 0.247 135 V C 2.064 178.029 176.094 -0.216 0.000 1.051 135 V CA 4.676 66.924 62.300 -0.087 0.000 1.036 135 V CB -0.719 31.045 31.823 -0.097 0.000 0.654 135 V HN -0.167 8.026 8.190 0.005 0.000 0.451 136 D N -0.353 119.940 120.400 -0.179 0.000 2.144 136 D HA -0.314 4.179 4.640 -0.245 0.000 0.199 136 D C 1.916 178.128 176.300 -0.146 0.000 0.984 136 D CA 3.577 57.471 54.000 -0.177 0.000 0.834 136 D CB -0.429 40.303 40.800 -0.114 0.000 0.955 136 D HN 0.060 8.349 8.370 -0.135 0.000 0.465 137 H N 1.137 120.096 119.070 -0.185 0.000 2.290 137 H HA -0.275 4.188 4.556 -0.155 0.000 0.298 137 H C 2.281 177.450 175.328 -0.265 0.000 1.087 137 H CA 3.795 59.731 56.048 -0.188 0.000 1.291 137 H CB 0.341 30.004 29.762 -0.164 0.000 1.369 137 H HN -0.512 7.776 8.280 0.013 0.000 0.492 138 V N -2.164 117.545 119.914 -0.342 0.000 2.515 138 V HA -0.408 3.332 4.120 -0.632 0.000 0.250 138 V C 1.606 177.320 176.094 -0.634 0.000 1.058 138 V CA 3.485 65.358 62.300 -0.711 0.000 1.064 138 V CB -1.358 29.555 31.823 -1.516 0.000 0.675 138 V HN -0.464 7.576 8.190 -0.251 0.000 0.461 139 Y N 1.026 120.898 120.300 -0.714 0.000 2.274 139 Y HA -0.410 3.593 4.550 -0.911 0.000 0.290 139 Y C 1.805 177.224 175.900 -0.802 0.000 1.145 139 Y CA 3.504 61.093 58.100 -0.851 0.000 1.203 139 Y CB -1.437 36.514 38.460 -0.847 0.000 0.984 139 Y HN -0.151 8.021 8.280 -0.179 0.000 0.533 140 A N -0.382 122.191 122.820 -0.411 0.000 1.908 140 A HA -0.337 3.851 4.320 -0.220 0.000 0.218 140 A C 1.779 179.205 177.584 -0.262 0.000 1.181 140 A CA 3.402 55.259 52.037 -0.300 0.000 0.627 140 A CB -0.978 nan 19.000 nan 0.000 0.818 140 A HN -0.212 7.719 8.150 -0.364 0.000 0.445 141 I N -3.179 117.194 120.570 -0.328 0.000 2.202 141 I HA -0.442 3.634 4.170 -0.157 0.000 0.242 141 I C 1.733 177.770 176.117 -0.133 0.000 1.091 141 I CA 3.284 64.465 61.300 -0.198 0.000 1.368 141 I CB 0.052 37.964 38.000 -0.147 0.000 1.058 141 I HN -0.973 6.889 8.210 -0.416 0.098 0.410 142 I N -1.305 119.121 120.570 -0.239 0.000 2.163 142 I HA -0.499 3.602 4.170 -0.114 0.000 0.243 142 I C 2.610 178.729 176.117 0.004 0.000 1.085 142 I CA 3.650 64.823 61.300 -0.211 0.000 1.347 142 I CB 0.143 37.770 38.000 -0.621 0.000 1.044 142 I HN -0.657 7.331 8.210 -0.371 0.000 0.408 143 F N -2.281 117.516 119.950 -0.255 0.000 2.661 143 F HA -0.093 4.330 4.527 -0.173 0.000 0.298 143 F C 1.227 176.966 175.800 -0.102 0.000 1.137 143 F CA -0.771 57.128 58.000 -0.169 0.000 1.454 143 F CB -1.377 37.544 39.000 -0.132 0.000 1.103 143 F HN -0.137 8.114 8.300 -0.081 0.000 0.577 144 K N -2.722 117.724 120.400 0.077 0.000 2.487 144 K HA -0.033 4.307 4.320 0.033 0.000 0.192 144 K C 0.161 176.772 176.600 0.018 0.000 1.027 144 K CA 1.333 57.637 56.287 0.029 0.000 1.054 144 K CB -0.922 31.578 32.500 -0.000 0.000 0.824 144 K HN -0.548 7.702 8.250 0.040 0.024 0.510 145 A N -1.074 121.761 122.820 0.025 0.000 2.382 145 A HA 0.212 4.542 4.320 0.016 0.000 0.228 145 A C -1.894 175.705 177.584 0.024 0.000 1.217 145 A CA -0.148 51.903 52.037 0.022 0.000 0.923 145 A CB 1.626 20.641 19.000 0.026 0.000 0.979 145 A HN -0.044 7.963 8.150 0.036 0.165 0.515 146 I N -8.847 111.732 120.570 0.015 0.000 2.969 146 I HA 0.925 5.261 4.170 0.013 -0.158 0.307 146 I C -1.721 174.374 176.117 -0.037 0.000 1.149 146 I CA -3.112 58.191 61.300 0.004 0.000 1.008 146 I CB 4.069 42.088 38.000 0.032 0.000 1.232 146 I HN -1.006 7.212 8.210 0.013 0.000 0.435 147 D N 0.906 121.284 120.400 -0.036 0.000 2.433 147 D HA 0.069 4.671 4.640 -0.064 0.000 0.255 147 D C 1.045 177.287 176.300 -0.097 0.000 1.226 147 D CA -1.657 52.308 54.000 -0.057 0.000 1.015 147 D CB 0.636 41.416 40.800 -0.034 0.000 1.091 147 D HN -0.052 8.307 8.370 -0.018 0.000 0.527 148 D N -2.900 117.439 120.400 -0.101 0.000 2.182 148 D HA -0.242 4.277 4.640 -0.201 0.000 0.201 148 D C 0.871 177.117 176.300 -0.090 0.000 0.986 148 D CA 3.329 57.251 54.000 -0.129 0.000 0.847 148 D CB -0.314 40.431 40.800 -0.092 0.000 0.942 148 D HN 0.325 8.646 8.370 -0.080 0.000 0.467 149 D N -4.116 116.253 120.400 -0.051 0.000 2.339 149 D HA -0.009 4.613 4.640 -0.029 0.000 0.217 149 D C 0.362 176.656 176.300 -0.009 0.000 1.050 149 D CA 0.214 54.197 54.000 -0.028 0.000 0.856 149 D CB 0.470 41.258 40.800 -0.021 0.000 0.922 149 D HN -0.569 7.924 8.370 -0.046 -0.150 0.518 150 G N -1.694 107.106 108.800 -0.001 0.000 2.157 150 G HA2 -0.440 3.675 3.960 0.057 0.000 0.239 150 G HA3 -0.440 3.575 3.960 0.077 -0.009 0.239 150 G C -1.121 173.805 174.900 0.043 0.000 0.982 150 G CA 0.072 45.200 45.100 0.047 0.000 0.650 150 G HN -0.169 8.025 8.290 -0.021 0.084 0.527 151 N N 0.755 119.465 118.700 0.017 0.000 2.408 151 N HA 0.019 4.771 4.740 0.021 0.000 0.260 151 N C -0.712 174.809 175.510 0.018 0.000 1.242 151 N CA -0.475 52.585 53.050 0.016 0.000 0.959 151 N CB 1.089 39.578 38.487 0.003 0.000 1.201 151 N HN -0.443 8.210 8.380 0.004 -0.271 0.511 152 A N -0.514 122.316 122.820 0.017 0.000 2.507 152 A HA -0.107 4.225 4.320 0.020 0.000 0.235 152 A C 0.550 178.137 177.584 0.005 0.000 1.070 152 A CA 0.578 52.623 52.037 0.014 0.000 0.768 152 A CB 0.418 19.425 19.000 0.011 0.000 1.011 152 A HN 0.313 8.472 8.150 0.015 0.000 0.502 153 K N 0.000 120.402 120.400 0.003 0.000 2.780 153 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 153 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 153 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 153 K HN 0.000 8.254 8.250 0.006 0.000 0.543