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 1cfd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI DATA SEQUENCE SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMMTAK 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 A HA 0.000 4.327 4.320 0.012 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 D N -0.529 119.882 120.400 0.018 0.000 2.424 2 D HA 0.163 4.819 4.640 0.028 0.000 0.220 2 D C -0.397 175.918 176.300 0.025 0.000 1.150 2 D CA -0.482 53.532 54.000 0.023 0.000 0.831 2 D CB 0.510 41.321 40.800 0.019 0.000 0.981 2 D HN 0.183 8.561 8.370 0.014 0.000 0.500 3 Q N -1.027 118.785 119.800 0.021 0.000 2.395 3 Q HA -0.080 4.273 4.340 0.021 0.000 0.271 3 Q C -0.089 175.929 176.000 0.030 0.000 1.026 3 Q CA -0.017 55.799 55.803 0.022 0.000 0.900 3 Q CB 0.933 29.680 28.738 0.015 0.000 1.266 3 Q HN -0.499 7.689 8.270 0.018 0.093 0.430 4 L N 3.004 124.250 121.223 0.039 0.000 2.410 4 L HA -0.108 4.413 4.340 0.056 -0.148 0.273 4 L C 1.004 177.879 176.870 0.008 0.000 1.144 4 L CA -0.317 54.550 54.840 0.045 0.000 0.863 4 L CB -0.046 42.062 42.059 0.082 0.000 1.140 4 L HN 0.193 8.445 8.230 0.037 0.000 0.463 5 T N 2.496 117.041 114.554 -0.015 0.000 2.856 5 T HA -0.017 4.327 4.350 -0.010 0.000 0.306 5 T C 0.836 175.510 174.700 -0.044 0.000 1.062 5 T CA -1.004 61.080 62.100 -0.025 0.000 1.083 5 T CB 1.486 70.335 68.868 -0.030 0.000 0.984 5 T HN 0.335 8.902 8.240 -0.015 -0.336 0.542 6 E N 2.192 122.375 120.200 -0.028 0.000 2.171 6 E HA -0.431 3.912 4.350 -0.011 0.000 0.197 6 E C 2.226 178.792 176.600 -0.056 0.000 0.997 6 E CA 3.774 60.159 56.400 -0.026 0.000 0.810 6 E CB -0.379 29.313 29.700 -0.014 0.000 0.738 6 E HN 0.628 8.977 8.360 -0.018 0.000 0.467 7 E N -1.057 119.099 120.200 -0.073 0.000 2.016 7 E HA -0.262 4.041 4.350 -0.077 0.000 0.190 7 E C 2.252 178.730 176.600 -0.205 0.000 0.985 7 E CA 2.917 59.258 56.400 -0.099 0.000 0.802 7 E CB -0.439 29.216 29.700 -0.074 0.000 0.762 7 E HN 0.228 8.528 8.360 -0.059 0.024 0.448 8 Q N -0.647 118.987 119.800 -0.277 0.000 2.152 8 Q HA -0.323 3.596 4.340 -0.702 0.000 0.206 8 Q C 2.918 178.331 176.000 -0.979 0.000 0.985 8 Q CA 3.059 58.463 55.803 -0.664 0.000 0.863 8 Q CB -0.062 28.401 28.738 -0.457 0.000 0.904 8 Q HN -0.686 7.475 8.270 -0.182 0.000 0.422 9 I N -1.498 118.845 120.570 -0.378 0.000 2.353 9 I HA -0.417 3.790 4.170 0.061 0.000 0.248 9 I C 1.375 177.515 176.117 0.038 0.000 1.119 9 I CA 3.483 64.751 61.300 -0.053 0.000 1.417 9 I CB -0.444 37.607 38.000 0.085 0.000 1.078 9 I HN 0.108 8.163 8.210 -0.231 0.016 0.421 10 A N 0.544 123.327 122.820 -0.062 0.000 1.873 10 A HA -0.366 3.939 4.320 -0.024 0.000 0.215 10 A C 1.637 179.212 177.584 -0.015 0.000 1.186 10 A CA 3.372 55.388 52.037 -0.035 0.000 0.616 10 A CB -1.190 17.782 19.000 -0.047 0.000 0.823 10 A HN -0.652 7.338 8.150 -0.106 0.096 0.442 11 E N -0.450 119.697 120.200 -0.088 0.000 2.065 11 E HA -0.388 3.993 4.350 0.051 0.000 0.201 11 E C 2.452 179.208 176.600 0.259 0.000 1.016 11 E CA 3.330 59.739 56.400 0.016 0.000 0.818 11 E CB 0.032 29.683 29.700 -0.081 0.000 0.749 11 E HN 0.243 8.384 8.360 -0.180 0.111 0.453 12 F N -2.934 117.174 119.950 0.264 0.000 2.134 12 F HA -0.258 4.503 4.527 0.391 0.000 0.299 12 F C 2.306 178.353 175.800 0.411 0.000 1.097 12 F CA 1.033 59.288 58.000 0.424 0.000 1.264 12 F CB -0.921 38.426 39.000 0.579 0.000 1.001 12 F HN -0.249 7.897 8.300 -0.257 0.000 0.479 13 K N 0.107 120.748 120.400 0.402 0.000 2.103 13 K HA -0.409 3.358 4.320 -0.923 0.000 0.207 13 K C 2.204 178.772 176.600 -0.055 0.000 1.048 13 K CA 3.736 59.846 56.287 -0.295 0.000 0.930 13 K CB -0.206 31.988 32.500 -0.511 0.000 0.716 13 K HN 0.187 8.495 8.250 0.399 0.182 0.444 14 E N -0.462 119.771 120.200 0.054 0.000 2.046 14 E HA -0.180 4.172 4.350 0.003 0.000 0.190 14 E C 2.539 179.207 176.600 0.114 0.000 0.982 14 E CA 2.827 59.258 56.400 0.051 0.000 0.800 14 E CB -0.009 29.718 29.700 0.046 0.000 0.756 14 E HN 0.159 8.473 8.360 0.090 0.100 0.449 15 A N -1.141 121.799 122.820 0.200 0.000 2.019 15 A HA -0.182 4.275 4.320 0.229 0.000 0.219 15 A C 2.153 179.880 177.584 0.239 0.000 1.164 15 A CA 2.635 54.817 52.037 0.242 0.000 0.644 15 A CB -0.579 18.593 19.000 0.286 0.000 0.805 15 A HN -0.050 8.244 8.150 0.240 0.000 0.449 16 F N -0.469 119.486 119.950 0.008 0.000 2.118 16 F HA -0.217 4.175 4.527 -0.224 0.000 0.293 16 F C 1.320 177.138 175.800 0.030 0.000 1.102 16 F CA 2.898 60.836 58.000 -0.103 0.000 1.247 16 F CB 1.172 40.106 39.000 -0.111 0.000 1.017 16 F HN 0.046 8.312 8.300 0.307 0.218 0.475 17 S N 1.160 116.976 115.700 0.194 0.000 2.400 17 S HA -0.414 4.118 4.470 0.103 0.000 0.232 17 S C 2.167 176.725 174.600 -0.071 0.000 1.025 17 S CA 3.463 61.699 58.200 0.060 0.000 0.993 17 S CB -0.344 62.864 63.200 0.013 0.000 0.808 17 S HN 0.158 8.594 8.310 0.210 0.000 0.478 18 L N 1.284 122.452 121.223 -0.092 0.000 2.197 18 L HA -0.351 3.771 4.340 -0.364 0.000 0.215 18 L C 0.940 177.311 176.870 -0.832 0.000 1.095 18 L CA 2.618 57.194 54.840 -0.441 0.000 0.764 18 L CB 0.251 42.018 42.059 -0.487 0.000 0.897 18 L HN -0.264 7.954 8.230 0.020 0.025 0.436 19 F N -7.177 112.645 119.950 -0.213 0.000 2.805 19 F HA 0.152 4.591 4.527 -0.147 0.000 0.317 19 F C -0.977 174.678 175.800 -0.242 0.000 1.146 19 F CA -1.447 56.422 58.000 -0.219 0.000 1.265 19 F CB -0.050 38.794 39.000 -0.260 0.000 0.992 19 F HN -0.462 7.751 8.300 0.100 0.146 0.511 20 D N 2.977 123.322 120.400 -0.091 0.000 2.943 20 D HA 0.277 5.081 4.640 -0.058 -0.199 0.249 20 D C 0.397 176.678 176.300 -0.032 0.000 1.231 20 D CA -1.503 52.466 54.000 -0.051 0.000 0.979 20 D CB -1.176 39.632 40.800 0.014 0.000 1.053 20 D HN 0.400 8.524 8.370 -0.120 0.174 0.504 21 K N 0.616 120.996 120.400 -0.033 0.000 2.555 21 K HA -0.104 4.190 4.320 -0.042 0.000 0.193 21 K C 0.352 176.946 176.600 -0.010 0.000 1.032 21 K CA 1.326 57.595 56.287 -0.030 0.000 1.004 21 K CB -0.306 32.177 32.500 -0.028 0.000 0.804 21 K HN -0.453 7.722 8.250 -0.028 0.058 0.496 22 D N -3.253 117.149 120.400 0.004 0.000 2.340 22 D HA 0.148 4.794 4.640 0.010 0.000 0.217 22 D C 0.604 176.917 176.300 0.021 0.000 1.081 22 D CA -0.421 53.589 54.000 0.015 0.000 0.842 22 D CB -0.633 40.183 40.800 0.027 0.000 0.934 22 D HN -0.447 7.835 8.370 0.005 0.091 0.511 23 G N -0.537 108.273 108.800 0.017 0.000 2.280 23 G HA2 -0.378 3.683 3.960 0.018 0.000 0.282 23 G HA3 -0.378 3.589 3.960 0.012 0.000 0.282 23 G C -0.076 174.846 174.900 0.036 0.000 1.000 23 G CA 1.616 46.728 45.100 0.020 0.000 0.751 23 G HN -0.508 7.762 8.290 0.009 0.025 0.515 24 D N -0.403 120.030 120.400 0.054 0.000 2.349 24 D HA -0.014 4.658 4.640 0.053 0.000 0.214 24 D C 1.149 177.511 176.300 0.104 0.000 1.063 24 D CA -0.349 53.692 54.000 0.068 0.000 0.847 24 D CB -0.229 40.611 40.800 0.067 0.000 0.933 24 D HN -0.418 7.912 8.370 0.054 0.073 0.513 25 G N -0.023 108.857 108.800 0.133 0.000 2.147 25 G HA2 -0.424 3.654 3.960 0.214 0.000 0.244 25 G HA3 -0.424 3.625 3.960 0.148 0.000 0.244 25 G C -1.202 173.941 174.900 0.405 0.000 1.005 25 G CA 0.446 45.672 45.100 0.210 0.000 0.713 25 G HN -0.596 8.012 8.290 0.109 -0.252 0.515 26 T N -4.386 110.387 114.554 0.365 0.000 2.838 26 T HA 0.816 5.747 4.350 0.851 -0.071 0.292 26 T C -2.227 172.548 174.700 0.125 0.000 1.113 26 T CA -2.131 60.233 62.100 0.440 0.000 1.008 26 T CB 3.068 72.092 68.868 0.259 0.000 1.259 26 T HN -0.111 8.421 8.240 0.223 -0.158 0.520 27 I N -7.463 113.126 120.570 0.032 0.000 3.191 27 I HA 0.774 4.870 4.170 -0.123 0.000 0.313 27 I C -1.559 174.537 176.117 -0.035 0.000 1.193 27 I CA -2.433 58.769 61.300 -0.164 0.000 0.968 27 I CB 4.164 41.840 38.000 -0.540 0.000 1.262 27 I HN 0.823 9.174 8.210 0.235 0.000 0.456 28 T N -1.532 112.996 114.554 -0.044 0.000 2.881 28 T HA 0.502 4.861 4.350 0.015 0.000 0.278 28 T C 2.211 176.898 174.700 -0.021 0.000 0.982 28 T CA -1.781 60.312 62.100 -0.010 0.000 0.989 28 T CB 2.131 70.995 68.868 -0.007 0.000 1.058 28 T HN 0.315 8.851 8.240 -0.063 -0.334 0.529 29 T N -0.201 114.352 114.554 -0.002 0.000 2.915 29 T HA -0.222 4.132 4.350 0.006 0.000 0.269 29 T C 2.028 176.710 174.700 -0.029 0.000 1.071 29 T CA 3.370 65.468 62.100 -0.004 0.000 1.132 29 T CB -0.502 68.370 68.868 0.006 0.000 0.878 29 T HN 0.162 8.407 8.240 0.008 0.000 0.479 30 K N 1.794 122.176 120.400 -0.029 0.000 2.211 30 K HA -0.184 4.118 4.320 -0.030 0.000 0.203 30 K C 1.428 177.986 176.600 -0.071 0.000 1.050 30 K CA 2.760 59.026 56.287 -0.035 0.000 0.945 30 K CB -0.308 32.182 32.500 -0.017 0.000 0.732 30 K HN -0.557 7.657 8.250 -0.019 0.025 0.451 31 E N -3.690 116.443 120.200 -0.112 0.000 2.474 31 E HA 0.116 4.331 4.350 -0.224 0.000 0.195 31 E C 0.727 177.112 176.600 -0.359 0.000 1.039 31 E CA -0.061 56.188 56.400 -0.251 0.000 0.881 31 E CB 0.251 29.803 29.700 -0.247 0.000 0.970 31 E HN -0.700 7.465 8.360 -0.090 0.141 0.486 32 L N 1.196 122.306 121.223 -0.187 0.000 1.971 32 L HA -0.374 3.906 4.340 -0.100 0.000 0.215 32 L C 1.265 178.064 176.870 -0.118 0.000 1.072 32 L CA 3.638 58.417 54.840 -0.103 0.000 0.758 32 L CB -0.626 41.434 42.059 0.003 0.000 0.889 32 L HN -0.507 7.463 8.230 -0.121 0.188 0.433 33 G N -4.182 104.557 108.800 -0.101 0.000 2.469 33 G HA2 -0.472 3.459 3.960 -0.049 0.000 0.219 33 G HA3 -0.472 3.448 3.960 -0.067 0.000 0.219 33 G C 0.691 175.509 174.900 -0.137 0.000 1.150 33 G CA 2.866 47.917 45.100 -0.083 0.000 0.763 33 G HN 0.449 8.688 8.290 -0.086 0.000 0.561 34 T N 4.006 118.416 114.554 -0.239 0.000 2.684 34 T HA -0.430 3.838 4.350 -0.137 0.000 0.267 34 T C 2.059 176.485 174.700 -0.458 0.000 1.036 34 T CA 4.637 66.546 62.100 -0.318 0.000 1.148 34 T CB -0.560 68.054 68.868 -0.423 0.000 0.863 34 T HN -0.382 7.649 8.240 -0.239 0.066 0.436 35 V N 2.951 122.441 119.914 -0.706 0.000 2.237 35 V HA -0.440 3.412 4.120 -0.447 0.000 0.245 35 V C 2.039 178.108 176.094 -0.042 0.000 1.046 35 V CA 3.921 65.948 62.300 -0.456 0.000 1.007 35 V CB -0.867 30.693 31.823 -0.438 0.000 0.638 35 V HN 0.404 7.970 8.190 -0.736 0.182 0.445 36 M N -1.947 117.676 119.600 0.037 0.000 2.106 36 M HA -0.455 4.127 4.480 0.171 0.000 0.259 36 M C 2.868 179.196 176.300 0.047 0.000 1.068 36 M CA 3.461 58.815 55.300 0.091 0.000 1.100 36 M CB -0.762 31.862 32.600 0.040 0.000 1.351 36 M HN 0.144 8.435 8.290 0.003 0.000 0.404 37 R N -1.834 118.670 120.500 0.006 0.000 2.152 37 R HA -0.134 4.482 4.340 0.027 -0.259 0.232 37 R C 3.469 179.805 176.300 0.061 0.000 1.117 37 R CA 2.851 58.965 56.100 0.024 0.000 0.981 37 R CB -0.266 30.037 30.300 0.005 0.000 0.870 37 R HN 0.839 8.958 8.270 -0.035 0.130 0.451 38 S N 1.063 116.812 115.700 0.081 0.000 2.419 38 S HA -0.202 4.355 4.470 0.144 0.000 0.233 38 S C 0.756 175.441 174.600 0.142 0.000 1.016 38 S CA 3.135 61.423 58.200 0.147 0.000 0.974 38 S CB -0.213 63.131 63.200 0.240 0.000 0.786 38 S HN 0.261 8.346 8.310 0.037 0.247 0.492 39 L N -0.299 121.010 121.223 0.143 0.000 2.591 39 L HA 0.149 4.595 4.340 0.178 0.000 0.228 39 L C 0.476 177.414 176.870 0.113 0.000 1.133 39 L CA 0.030 54.966 54.840 0.160 0.000 0.880 39 L CB 0.300 42.477 42.059 0.196 0.000 1.033 39 L HN -0.601 7.561 8.230 0.129 0.146 0.450 40 G N -2.046 106.805 108.800 0.085 0.000 2.141 40 G HA2 -0.396 3.597 3.960 0.055 0.000 0.231 40 G HA3 -0.396 3.603 3.960 0.064 0.000 0.231 40 G C -0.786 174.141 174.900 0.046 0.000 0.984 40 G CA -0.386 44.751 45.100 0.062 0.000 0.660 40 G HN -0.168 7.950 8.290 0.085 0.223 0.525 41 Q N -0.001 119.824 119.800 0.042 0.000 2.230 41 Q HA 0.104 4.455 4.340 0.018 0.000 0.253 41 Q C -1.453 174.553 176.000 0.011 0.000 0.919 41 Q CA -0.864 54.951 55.803 0.020 0.000 0.908 41 Q CB 1.794 30.537 28.738 0.007 0.000 1.245 41 Q HN -0.518 7.745 8.270 0.052 0.039 0.437 42 N N 2.808 121.510 118.700 0.003 0.000 2.791 42 N HA 0.331 5.069 4.740 -0.002 0.000 0.265 42 N C -2.056 173.449 175.510 -0.008 0.000 1.580 42 N CA -3.178 49.871 53.050 -0.001 0.000 0.809 42 N CB 0.700 39.189 38.487 0.004 0.000 1.178 42 N HN 0.316 8.698 8.380 0.003 0.000 0.499 43 P HA 0.156 4.658 4.420 -0.019 -0.094 0.272 43 P C -0.420 176.870 177.300 -0.017 0.000 1.223 43 P CA -0.416 62.672 63.100 -0.020 0.000 0.784 43 P CB 0.643 32.325 31.700 -0.030 0.000 0.923 44 T N -0.003 114.542 114.554 -0.016 0.000 2.701 44 T HA -0.100 4.243 4.350 -0.011 0.000 0.303 44 T C 1.509 176.200 174.700 -0.015 0.000 1.030 44 T CA -0.953 61.139 62.100 -0.013 0.000 1.010 44 T CB 1.086 69.947 68.868 -0.011 0.000 1.007 44 T HN 0.113 8.697 8.240 -0.017 -0.354 0.532 45 E N 0.532 120.725 120.200 -0.013 0.000 2.072 45 E HA -0.393 3.948 4.350 -0.015 0.000 0.191 45 E C 2.311 178.903 176.600 -0.014 0.000 0.985 45 E CA 3.916 60.308 56.400 -0.013 0.000 0.801 45 E CB -0.567 29.127 29.700 -0.010 0.000 0.750 45 E HN 0.464 8.818 8.360 -0.010 0.000 0.452 46 A N -0.812 122.000 122.820 -0.013 0.000 1.902 46 A HA -0.294 4.018 4.320 -0.012 0.000 0.217 46 A C 2.120 179.693 177.584 -0.017 0.000 1.181 46 A CA 3.223 55.252 52.037 -0.013 0.000 0.623 46 A CB -0.813 18.180 19.000 -0.012 0.000 0.818 46 A HN 0.260 8.404 8.150 -0.012 0.000 0.443 47 E N -1.240 118.949 120.200 -0.019 0.000 2.118 47 E HA -0.374 3.961 4.350 -0.025 0.000 0.195 47 E C 2.550 179.133 176.600 -0.029 0.000 0.992 47 E CA 2.864 59.248 56.400 -0.025 0.000 0.804 47 E CB -0.232 29.452 29.700 -0.027 0.000 0.741 47 E HN -0.712 7.638 8.360 -0.017 0.000 0.458 48 L N -0.909 120.299 121.223 -0.025 0.000 2.044 48 L HA -0.414 3.907 4.340 -0.031 0.000 0.205 48 L C 1.931 178.788 176.870 -0.021 0.000 1.075 48 L CA 3.179 58.003 54.840 -0.026 0.000 0.747 48 L CB -0.053 41.992 42.059 -0.023 0.000 0.903 48 L HN -0.371 7.749 8.230 -0.022 0.097 0.435 49 Q N -1.900 117.889 119.800 -0.017 0.000 2.291 49 Q HA -0.356 3.976 4.340 -0.012 0.000 0.205 49 Q C 2.912 178.903 176.000 -0.015 0.000 0.970 49 Q CA 3.261 59.056 55.803 -0.014 0.000 0.876 49 Q CB -0.614 28.117 28.738 -0.011 0.000 0.935 49 Q HN 0.390 8.542 8.270 -0.017 0.108 0.455 50 D N 1.423 121.812 120.400 -0.019 0.000 2.103 50 D HA -0.117 4.513 4.640 -0.017 0.000 0.199 50 D C 2.119 178.405 176.300 -0.024 0.000 0.978 50 D CA 3.219 57.207 54.000 -0.020 0.000 0.829 50 D CB 0.057 40.844 40.800 -0.022 0.000 0.981 50 D HN 0.043 8.263 8.370 -0.020 0.138 0.464 51 M N -0.957 118.625 119.600 -0.030 0.000 2.296 51 M HA -0.356 4.101 4.480 -0.039 0.000 0.265 51 M C 2.185 178.470 176.300 -0.024 0.000 1.064 51 M CA 4.132 59.410 55.300 -0.037 0.000 1.109 51 M CB 0.207 32.775 32.600 -0.053 0.000 1.396 51 M HN -0.777 7.494 8.290 -0.032 0.000 0.430 52 I N 0.368 120.929 120.570 -0.016 0.000 2.252 52 I HA -0.601 3.568 4.170 -0.000 0.000 0.245 52 I C 1.650 177.764 176.117 -0.005 0.000 1.102 52 I CA 4.277 65.573 61.300 -0.006 0.000 1.385 52 I CB -0.546 37.451 38.000 -0.004 0.000 1.064 52 I HN 0.008 8.100 8.210 -0.018 0.107 0.414 53 N N -1.445 117.250 118.700 -0.008 0.000 2.205 53 N HA -0.371 4.367 4.740 -0.004 0.000 0.186 53 N C 1.269 176.774 175.510 -0.008 0.000 1.015 53 N CA 3.559 56.605 53.050 -0.007 0.000 0.862 53 N CB 0.008 38.489 38.487 -0.009 0.000 0.986 53 N HN -0.415 7.958 8.380 -0.011 0.000 0.429 54 E N -1.902 118.291 120.200 -0.012 0.000 2.060 54 E HA -0.197 4.146 4.350 -0.012 0.000 0.189 54 E C 2.568 179.162 176.600 -0.010 0.000 0.974 54 E CA 2.255 58.647 56.400 -0.014 0.000 0.808 54 E CB 0.528 30.214 29.700 -0.022 0.000 0.768 54 E HN -0.858 7.379 8.360 -0.015 0.113 0.453 55 V N -1.018 118.891 119.914 -0.009 0.000 2.626 55 V HA -0.302 3.817 4.120 -0.001 0.000 0.252 55 V C 1.588 177.689 176.094 0.012 0.000 1.067 55 V CA 3.057 65.358 62.300 0.002 0.000 1.081 55 V CB -0.104 31.724 31.823 0.009 0.000 0.686 55 V HN 0.147 8.329 8.190 -0.013 0.000 0.468 56 D N -0.862 119.543 120.400 0.009 0.000 2.652 56 D HA -0.113 4.538 4.640 0.018 0.000 0.247 56 D C -0.683 175.622 176.300 0.008 0.000 1.232 56 D CA -0.837 53.170 54.000 0.012 0.000 0.863 56 D CB -1.176 39.629 40.800 0.008 0.000 1.023 56 D HN 0.557 8.784 8.370 0.004 0.145 0.474 57 A N -1.279 121.546 122.820 0.008 0.000 2.072 57 A HA -0.124 4.198 4.320 0.003 0.000 0.216 57 A C 1.019 178.608 177.584 0.008 0.000 1.156 57 A CA 1.955 53.995 52.037 0.005 0.000 0.701 57 A CB -0.039 18.962 19.000 0.002 0.000 0.816 57 A HN -0.199 7.802 8.150 0.008 0.154 0.458 58 D N -0.919 119.488 120.400 0.013 0.000 2.317 58 D HA -0.087 4.561 4.640 0.013 0.000 0.211 58 D C 0.839 177.148 176.300 0.014 0.000 0.966 58 D CA 0.299 54.308 54.000 0.015 0.000 0.876 58 D CB 0.288 41.101 40.800 0.021 0.000 0.927 58 D HN -0.388 7.959 8.370 0.015 0.033 0.519 59 G N -3.431 105.377 108.800 0.014 0.000 2.143 59 G HA2 -0.423 3.543 3.960 0.011 0.000 0.248 59 G HA3 -0.423 3.543 3.960 0.011 0.000 0.248 59 G C -0.017 174.892 174.900 0.015 0.000 0.991 59 G CA 0.879 45.986 45.100 0.012 0.000 0.689 59 G HN 0.444 8.586 8.290 0.014 0.157 0.522 60 N N 0.007 118.719 118.700 0.020 0.000 2.439 60 N HA 0.035 4.787 4.740 0.020 0.000 0.176 60 N C 1.137 176.661 175.510 0.024 0.000 1.029 60 N CA -0.032 53.032 53.050 0.023 0.000 0.886 60 N CB 0.267 38.771 38.487 0.029 0.000 1.057 60 N HN -0.071 8.278 8.380 0.021 0.044 0.437 61 G N -0.200 108.616 108.800 0.026 0.000 2.203 61 G HA2 -0.289 3.757 3.960 0.023 0.000 0.231 61 G HA3 -0.289 3.682 3.960 0.019 0.000 0.231 61 G C -1.635 173.286 174.900 0.034 0.000 1.058 61 G CA 0.291 45.406 45.100 0.025 0.000 0.781 61 G HN 0.327 8.633 8.290 0.027 0.000 0.496 62 T N -4.193 110.390 114.554 0.049 0.000 2.883 62 T HA 0.633 5.099 4.350 0.058 -0.080 0.296 62 T C -1.403 173.362 174.700 0.108 0.000 1.117 62 T CA -1.946 60.196 62.100 0.070 0.000 1.006 62 T CB 3.345 72.256 68.868 0.071 0.000 1.191 62 T HN -0.765 7.504 8.240 0.049 0.000 0.508 63 I N 1.319 121.988 120.570 0.166 0.000 2.533 63 I HA 0.349 4.635 4.170 0.194 0.000 0.290 63 I C -1.815 174.553 176.117 0.418 0.000 1.056 63 I CA -1.074 60.383 61.300 0.261 0.000 1.057 63 I CB 3.149 41.346 38.000 0.329 0.000 1.240 63 I HN 0.940 9.135 8.210 0.152 0.106 0.423 64 D N 4.888 125.472 120.400 0.307 0.000 2.332 64 D HA 0.413 5.330 4.640 0.461 0.000 0.252 64 D C 0.067 176.348 176.300 -0.032 0.000 1.050 64 D CA -2.329 51.830 54.000 0.265 0.000 0.970 64 D CB 1.596 42.477 40.800 0.136 0.000 1.141 64 D HN -0.116 8.606 8.370 0.206 -0.229 0.485 65 F N 0.241 119.810 119.950 -0.635 0.000 2.095 65 F HA -0.210 3.304 4.527 -1.689 0.000 0.298 65 F C -1.359 174.280 175.800 -0.269 0.000 1.104 65 F CA 5.013 62.437 58.000 -0.960 0.000 1.232 65 F CB -2.190 36.329 39.000 -0.802 0.000 0.987 65 F HN -0.280 7.929 8.300 -0.152 0.000 0.475 66 P HA -0.355 3.912 4.420 -0.255 0.000 0.214 66 P C 1.848 179.029 177.300 -0.198 0.000 1.169 66 P CA 3.078 66.061 63.100 -0.195 0.000 0.908 66 P CB -0.520 31.151 31.700 -0.048 0.000 0.791 67 E N -2.339 117.800 120.200 -0.101 0.000 2.153 67 E HA -0.302 3.997 4.350 -0.085 0.000 0.194 67 E C 2.392 178.934 176.600 -0.097 0.000 0.988 67 E CA 2.305 58.663 56.400 -0.069 0.000 0.811 67 E CB -0.431 29.271 29.700 0.004 0.000 0.746 67 E HN 0.051 8.753 8.360 -0.056 -0.376 0.466 68 F N 1.492 121.296 119.950 -0.243 0.000 2.171 68 F HA -0.336 4.137 4.527 -0.091 0.000 0.300 68 F C 0.985 176.579 175.800 -0.342 0.000 1.090 68 F CA 3.513 61.381 58.000 -0.220 0.000 1.293 68 F CB 0.335 39.229 39.000 -0.176 0.000 1.013 68 F HN -0.058 8.108 8.300 -0.030 0.116 0.486 69 L N -3.257 117.724 121.223 -0.402 0.000 2.201 69 L HA -0.320 3.837 4.340 -0.304 0.000 0.212 69 L C 1.490 178.195 176.870 -0.275 0.000 1.105 69 L CA 3.423 58.047 54.840 -0.360 0.000 0.775 69 L CB -0.898 40.938 42.059 -0.373 0.000 0.913 69 L HN 0.385 8.224 8.230 -0.469 0.110 0.440 70 T N -0.000 114.406 114.554 -0.246 0.000 2.915 70 T HA -0.277 3.988 4.350 -0.142 0.000 0.269 70 T C 1.441 176.008 174.700 -0.222 0.000 1.071 70 T CA 4.420 66.411 62.100 -0.181 0.000 1.132 70 T CB -0.442 68.347 68.868 -0.132 0.000 0.878 70 T HN -0.678 7.264 8.240 -0.245 0.150 0.479 71 M N 1.106 120.503 119.600 -0.337 0.000 2.160 71 M HA -0.407 3.918 4.480 -0.258 0.000 0.264 71 M C 1.219 177.278 176.300 -0.401 0.000 1.073 71 M CA 4.029 59.104 55.300 -0.375 0.000 1.142 71 M CB -0.243 32.048 32.600 -0.516 0.000 1.358 71 M HN -0.696 7.208 8.290 -0.400 0.146 0.422 72 M N -1.769 117.502 119.600 -0.549 0.000 2.108 72 M HA -0.331 3.855 4.480 -0.491 0.000 0.261 72 M C 2.568 178.740 176.300 -0.212 0.000 1.066 72 M CA 1.465 56.477 55.300 -0.479 0.000 1.107 72 M CB -1.731 30.447 32.600 -0.703 0.000 1.356 72 M HN -0.418 7.451 8.290 -0.700 0.000 0.406 73 A N -2.102 120.628 122.820 -0.150 0.000 2.015 73 A HA -0.182 4.130 4.320 -0.014 0.000 0.219 73 A C 1.579 179.119 177.584 -0.074 0.000 1.163 73 A CA 2.508 54.507 52.037 -0.064 0.000 0.646 73 A CB -0.493 18.476 19.000 -0.052 0.000 0.806 73 A HN 0.111 8.142 8.150 -0.191 0.005 0.448 74 R N -4.676 115.758 120.500 -0.111 0.000 2.236 74 R HA -0.080 4.220 4.340 -0.066 0.000 0.208 74 R C 1.327 177.578 176.300 -0.083 0.000 1.036 74 R CA 1.771 57.817 56.100 -0.090 0.000 1.001 74 R CB 0.017 30.255 30.300 -0.104 0.000 0.896 74 R HN -0.650 7.397 8.270 -0.153 0.132 0.464 75 K N -1.387 118.951 120.400 -0.103 0.000 2.202 75 K HA 0.000 4.279 4.320 -0.069 0.000 0.201 75 K C 1.491 178.064 176.600 -0.044 0.000 1.051 75 K CA 0.998 57.235 56.287 -0.082 0.000 0.977 75 K CB 0.879 33.308 32.500 -0.119 0.000 0.792 75 K HN -0.619 7.391 8.250 -0.135 0.158 0.469 76 M N -2.302 117.279 119.600 -0.031 0.000 2.726 76 M HA -0.083 4.408 4.480 0.018 0.000 0.211 76 M C -0.370 175.935 176.300 0.010 0.000 1.190 76 M CA 0.583 55.890 55.300 0.012 0.000 1.000 76 M CB -1.384 31.250 32.600 0.056 0.000 1.790 76 M HN -0.279 7.979 8.290 -0.053 0.000 0.467 77 K N 0.084 120.481 120.400 -0.006 0.000 2.189 77 K HA -0.139 4.183 4.320 0.003 0.000 0.218 77 K C 1.571 178.173 176.600 0.003 0.000 1.031 77 K CA 2.042 58.328 56.287 -0.003 0.000 0.962 77 K CB 0.246 32.738 32.500 -0.013 0.000 1.005 77 K HN -0.566 7.523 8.250 -0.019 0.150 0.459 78 D N -3.990 116.409 120.400 -0.002 0.000 2.369 78 D HA -0.271 4.373 4.640 0.005 0.000 0.213 78 D C 0.657 176.963 176.300 0.010 0.000 0.982 78 D CA 2.441 56.442 54.000 0.003 0.000 0.931 78 D CB -0.274 40.525 40.800 -0.002 0.000 0.889 78 D HN 0.059 8.424 8.370 -0.009 0.000 0.487 79 T N -1.449 113.112 114.554 0.011 0.000 3.316 79 T HA 0.089 4.451 4.350 0.019 0.000 0.253 79 T C -0.813 173.903 174.700 0.026 0.000 0.995 79 T CA -1.811 60.300 62.100 0.019 0.000 1.031 79 T CB -0.018 68.861 68.868 0.018 0.000 1.125 79 T HN -0.241 7.896 8.240 0.008 0.108 0.539 80 D N 1.067 121.483 120.400 0.027 0.000 2.346 80 D HA -0.125 4.535 4.640 0.033 0.000 0.236 80 D C 0.875 177.197 176.300 0.037 0.000 1.259 80 D CA 0.568 54.588 54.000 0.032 0.000 0.898 80 D CB 1.401 42.220 40.800 0.031 0.000 1.178 80 D HN -0.526 7.790 8.370 0.023 0.068 0.457 81 S N 0.622 116.346 115.700 0.040 0.000 2.489 81 S HA -0.220 4.272 4.470 0.038 0.000 0.228 81 S C 1.562 176.193 174.600 0.052 0.000 0.995 81 S CA 2.573 60.798 58.200 0.042 0.000 0.934 81 S CB 0.275 63.499 63.200 0.040 0.000 0.771 81 S HN 0.513 8.846 8.310 0.039 0.000 0.522 82 E N 2.932 123.166 120.200 0.056 0.000 2.051 82 E HA -0.447 3.958 4.350 0.090 0.000 0.192 82 E C 1.642 178.290 176.600 0.081 0.000 0.991 82 E CA 4.005 60.449 56.400 0.074 0.000 0.799 82 E CB -0.532 29.206 29.700 0.062 0.000 0.748 82 E HN 0.311 8.815 8.360 0.048 -0.114 0.449 83 E N -3.379 116.858 120.200 0.062 0.000 2.333 83 E HA -0.278 4.114 4.350 0.070 0.000 0.198 83 E C 2.401 179.034 176.600 0.055 0.000 1.007 83 E CA 2.853 59.289 56.400 0.059 0.000 0.845 83 E CB -0.466 29.260 29.700 0.043 0.000 0.766 83 E HN 0.346 8.737 8.360 0.052 0.000 0.507 84 E N -0.719 119.509 120.200 0.047 0.000 2.086 84 E HA -0.182 4.181 4.350 0.021 0.000 0.190 84 E C 2.238 178.852 176.600 0.023 0.000 0.975 84 E CA 2.459 58.876 56.400 0.028 0.000 0.813 84 E CB 0.343 30.054 29.700 0.019 0.000 0.768 84 E HN -0.521 7.685 8.360 0.050 0.184 0.457 85 I N 0.490 121.093 120.570 0.055 0.000 2.286 85 I HA -0.453 3.687 4.170 -0.050 0.000 0.245 85 I C 1.332 177.553 176.117 0.173 0.000 1.104 85 I CA 4.416 65.758 61.300 0.071 0.000 1.397 85 I CB 0.101 38.202 38.000 0.168 0.000 1.072 85 I HN -0.250 8.003 8.210 0.070 0.000 0.417 86 R N -0.310 120.320 120.500 0.217 0.000 2.096 86 R HA -0.392 4.200 4.340 0.420 0.000 0.235 86 R C 2.066 178.453 176.300 0.146 0.000 1.127 86 R CA 4.099 60.357 56.100 0.263 0.000 0.968 86 R CB -0.270 30.158 30.300 0.214 0.000 0.861 86 R HN 0.405 8.778 8.270 0.172 0.000 0.440 87 E N -1.722 118.529 120.200 0.085 0.000 2.268 87 E HA -0.230 4.153 4.350 0.054 0.000 0.195 87 E C 1.722 178.327 176.600 0.009 0.000 0.995 87 E CA 2.557 58.983 56.400 0.044 0.000 0.836 87 E CB -0.369 29.350 29.700 0.031 0.000 0.763 87 E HN -0.500 7.905 8.360 0.083 0.005 0.491 88 A N 0.228 123.028 122.820 -0.033 0.000 1.874 88 A HA -0.095 4.212 4.320 -0.020 0.000 0.214 88 A C 2.121 179.648 177.584 -0.095 0.000 1.189 88 A CA 2.740 54.722 52.037 -0.092 0.000 0.615 88 A CB -0.602 18.253 19.000 -0.242 0.000 0.830 88 A HN -0.781 7.191 8.150 -0.021 0.165 0.443 89 F N -1.725 118.140 119.950 -0.143 0.000 2.269 89 F HA -0.358 3.997 4.527 -0.285 0.000 0.301 89 F C 1.906 177.458 175.800 -0.414 0.000 1.082 89 F CA 3.789 61.524 58.000 -0.442 0.000 1.360 89 F CB -0.318 38.085 39.000 -0.994 0.000 1.041 89 F HN 0.255 8.369 8.300 -0.133 0.106 0.512 90 R N 0.030 120.491 120.500 -0.064 0.000 2.066 90 R HA -0.356 3.986 4.340 0.003 0.000 0.232 90 R C 2.690 178.995 176.300 0.008 0.000 1.131 90 R CA 3.346 59.444 56.100 -0.003 0.000 0.955 90 R CB -0.236 30.089 30.300 0.042 0.000 0.851 90 R HN 0.073 8.178 8.270 -0.013 0.157 0.432 91 V N -0.685 119.231 119.914 0.003 0.000 2.688 91 V HA -0.357 3.704 4.120 -0.099 0.000 0.256 91 V C 0.479 176.438 176.094 -0.225 0.000 1.084 91 V CA 3.350 65.594 62.300 -0.093 0.000 1.103 91 V CB 0.054 31.820 31.823 -0.096 0.000 0.688 91 V HN -0.353 7.761 8.190 0.018 0.087 0.480 92 F N -5.430 114.471 119.950 -0.081 0.000 2.746 92 F HA -0.065 4.453 4.527 -0.015 0.000 0.297 92 F C -0.146 175.657 175.800 0.006 0.000 1.113 92 F CA 0.782 58.761 58.000 -0.035 0.000 1.367 92 F CB 1.073 40.048 39.000 -0.041 0.000 1.111 92 F HN -1.005 7.295 8.300 0.203 0.122 0.590 93 D N 0.374 120.848 120.400 0.124 0.000 2.896 93 D HA 0.132 4.892 4.640 0.201 0.000 0.240 93 D C 0.488 176.843 176.300 0.092 0.000 1.193 93 D CA -2.217 51.873 54.000 0.149 0.000 0.983 93 D CB -2.125 38.790 40.800 0.191 0.000 1.074 93 D HN -0.123 8.103 8.370 0.076 0.189 0.496 94 K N 0.864 121.296 120.400 0.054 0.000 2.360 94 K HA -0.222 4.096 4.320 -0.002 0.000 0.201 94 K C 0.883 177.509 176.600 0.044 0.000 1.046 94 K CA 2.458 58.756 56.287 0.018 0.000 0.940 94 K CB -0.134 32.360 32.500 -0.011 0.000 0.748 94 K HN -0.456 7.761 8.250 0.060 0.069 0.465 95 D N -3.361 117.084 120.400 0.076 0.000 2.340 95 D HA 0.098 4.771 4.640 0.056 0.000 0.217 95 D C -0.057 176.298 176.300 0.092 0.000 1.081 95 D CA -1.300 52.746 54.000 0.077 0.000 0.842 95 D CB -0.041 40.812 40.800 0.088 0.000 0.934 95 D HN -0.567 7.880 8.370 0.099 -0.018 0.511 96 G N -1.014 107.848 108.800 0.102 0.000 2.361 96 G HA2 -0.402 3.778 3.960 0.124 0.000 0.294 96 G HA3 -0.402 3.609 3.960 0.086 0.000 0.294 96 G C 0.121 175.101 174.900 0.133 0.000 1.004 96 G CA 1.147 46.314 45.100 0.111 0.000 0.870 96 G HN -0.096 8.066 8.290 0.097 0.186 0.510 97 N N -0.341 118.463 118.700 0.174 0.000 2.388 97 N HA -0.056 4.783 4.740 0.165 0.000 0.176 97 N C 1.135 176.832 175.510 0.311 0.000 1.062 97 N CA 0.328 53.505 53.050 0.212 0.000 0.895 97 N CB 0.835 39.446 38.487 0.206 0.000 1.018 97 N HN -0.050 8.700 8.380 0.183 -0.261 0.456 98 G N -2.687 106.276 108.800 0.271 0.000 2.175 98 G HA2 -0.337 3.716 3.960 0.154 0.000 0.244 98 G HA3 -0.337 3.581 3.960 -0.070 0.000 0.244 98 G C -1.833 172.916 174.900 -0.251 0.000 0.982 98 G CA 0.191 45.319 45.100 0.045 0.000 0.641 98 G HN 0.349 9.246 8.290 0.283 -0.437 0.527 99 Y N -1.662 118.740 120.300 0.169 0.000 2.492 99 Y HA 0.265 4.886 4.550 0.119 0.000 0.346 99 Y C -0.988 175.034 175.900 0.204 0.000 0.997 99 Y CA -0.868 57.318 58.100 0.144 0.000 1.025 99 Y CB 2.857 41.353 38.460 0.060 0.000 1.263 99 Y HN -0.840 7.637 8.280 0.433 0.063 0.454 100 I N -4.402 116.365 120.570 0.328 0.000 3.191 100 I HA 0.504 4.818 4.170 0.239 0.000 0.313 100 I C -1.722 174.509 176.117 0.190 0.000 1.193 100 I CA -1.957 59.497 61.300 0.257 0.000 0.968 100 I CB 4.304 42.471 38.000 0.280 0.000 1.262 100 I HN -0.058 8.329 8.210 0.295 0.000 0.456 101 S N -0.291 115.498 115.700 0.148 0.000 2.549 101 S HA 0.217 4.748 4.470 0.101 0.000 0.279 101 S C 1.712 176.354 174.600 0.070 0.000 1.321 101 S CA -0.930 57.330 58.200 0.100 0.000 1.054 101 S CB 1.270 64.517 63.200 0.077 0.000 0.899 101 S HN -0.277 8.364 8.310 0.154 -0.238 0.497 102 A N 5.651 128.498 122.820 0.045 0.000 1.971 102 A HA -0.475 3.817 4.320 -0.046 0.000 0.222 102 A C 0.936 178.505 177.584 -0.025 0.000 1.182 102 A CA 3.762 55.793 52.037 -0.010 0.000 0.649 102 A CB -0.699 18.301 19.000 -0.000 0.000 0.818 102 A HN 0.336 8.520 8.150 0.058 0.000 0.458 103 A N -2.254 120.569 122.820 0.005 0.000 1.865 103 A HA -0.395 3.922 4.320 -0.006 0.000 0.217 103 A C 2.231 179.819 177.584 0.007 0.000 1.191 103 A CA 3.264 55.303 52.037 0.002 0.000 0.623 103 A CB -0.926 18.079 19.000 0.007 0.000 0.826 103 A HN 0.089 8.232 8.150 0.021 0.020 0.444 104 E N -1.193 119.032 120.200 0.042 0.000 2.160 104 E HA -0.379 4.041 4.350 0.116 0.000 0.195 104 E C 2.507 179.005 176.600 -0.170 0.000 0.991 104 E CA 2.992 59.425 56.400 0.055 0.000 0.810 104 E CB -0.163 29.684 29.700 0.246 0.000 0.742 104 E HN -0.719 7.611 8.360 0.061 0.066 0.466 105 L N 0.205 121.397 121.223 -0.051 0.000 2.027 105 L HA -0.349 4.158 4.340 0.279 0.000 0.206 105 L C 1.652 178.433 176.870 -0.148 0.000 1.074 105 L CA 3.637 58.480 54.840 0.004 0.000 0.745 105 L CB 0.005 42.003 42.059 -0.102 0.000 0.898 105 L HN -0.059 8.055 8.230 -0.004 0.114 0.433 106 R N -2.113 118.291 120.500 -0.160 0.000 2.120 106 R HA -0.360 3.870 4.340 -0.184 0.000 0.234 106 R C 2.584 178.798 176.300 -0.143 0.000 1.123 106 R CA 3.567 59.579 56.100 -0.147 0.000 0.975 106 R CB -0.296 29.956 30.300 -0.081 0.000 0.866 106 R HN 0.605 8.682 8.270 -0.123 0.120 0.446 107 H N 0.847 119.760 119.070 -0.262 0.000 2.363 107 H HA -0.138 4.320 4.556 -0.163 0.000 0.301 107 H C 2.300 177.321 175.328 -0.512 0.000 1.074 107 H CA 3.497 59.380 56.048 -0.275 0.000 1.354 107 H CB -0.045 29.621 29.762 -0.161 0.000 1.397 107 H HN 0.305 8.349 8.280 -0.050 0.207 0.516 108 V N 0.141 119.511 119.914 -0.907 0.000 2.392 108 V HA -0.475 2.870 4.120 -1.290 0.000 0.249 108 V C 1.857 177.516 176.094 -0.726 0.000 1.059 108 V CA 4.590 66.167 62.300 -1.205 0.000 1.051 108 V CB -0.512 30.326 31.823 -1.640 0.000 0.658 108 V HN 0.450 7.963 8.190 -0.802 0.195 0.455 109 M N -3.108 116.193 119.600 -0.498 0.000 2.254 109 M HA -0.285 4.020 4.480 -0.292 0.000 0.265 109 M C 1.752 177.913 176.300 -0.231 0.000 1.066 109 M CA 4.014 59.144 55.300 -0.284 0.000 1.123 109 M CB -0.030 32.490 32.600 -0.133 0.000 1.388 109 M HN -0.376 7.562 8.290 -0.438 0.089 0.425 110 T N -0.256 114.139 114.554 -0.265 0.000 2.939 110 T HA -0.133 4.128 4.350 -0.147 0.000 0.254 110 T C 2.307 176.855 174.700 -0.254 0.000 1.041 110 T CA 2.885 64.856 62.100 -0.216 0.000 1.142 110 T CB -0.525 68.228 68.868 -0.192 0.000 0.874 110 T HN -0.435 7.518 8.240 -0.314 0.099 0.452 111 N N 2.675 121.147 118.700 -0.380 0.000 2.289 111 N HA -0.221 4.372 4.740 -0.246 0.000 0.184 111 N C 1.871 177.279 175.510 -0.171 0.000 1.016 111 N CA 2.694 55.572 53.050 -0.287 0.000 0.872 111 N CB 0.023 38.336 38.487 -0.290 0.000 0.973 111 N HN 0.155 8.116 8.380 -0.515 0.109 0.433 112 L N -2.684 118.425 121.223 -0.190 0.000 2.191 112 L HA -0.194 4.079 4.340 -0.112 0.000 0.212 112 L C 0.862 177.677 176.870 -0.093 0.000 1.103 112 L CA 1.240 55.998 54.840 -0.136 0.000 0.769 112 L CB 0.395 42.356 42.059 -0.163 0.000 0.908 112 L HN -0.691 7.357 8.230 -0.255 0.029 0.438 113 G N -3.404 105.338 108.800 -0.096 0.000 2.142 113 G HA2 -0.423 3.499 3.960 -0.064 0.000 0.225 113 G HA3 -0.423 3.506 3.960 -0.051 0.000 0.225 113 G C -0.474 174.396 174.900 -0.050 0.000 1.015 113 G CA -0.535 44.526 45.100 -0.064 0.000 0.716 113 G HN -0.566 7.498 8.290 -0.124 0.151 0.508 114 E N -0.127 120.039 120.200 -0.057 0.000 2.366 114 E HA 0.027 4.361 4.350 -0.027 0.000 0.266 114 E C 0.882 177.466 176.600 -0.027 0.000 1.051 114 E CA -0.406 55.972 56.400 -0.036 0.000 0.884 114 E CB 0.843 30.521 29.700 -0.036 0.000 1.006 114 E HN -0.358 7.954 8.360 -0.079 0.000 0.417 115 K N 3.558 123.949 120.400 -0.015 0.000 3.025 115 K HA -0.061 4.251 4.320 -0.014 0.000 0.260 115 K C -0.976 175.621 176.600 -0.004 0.000 1.023 115 K CA -0.425 55.856 56.287 -0.010 0.000 1.194 115 K CB -1.179 31.318 32.500 -0.006 0.000 1.094 115 K HN 0.317 8.561 8.250 -0.011 0.000 0.460 116 L N -0.078 121.141 121.223 -0.006 0.000 2.331 116 L HA -0.029 4.461 4.340 0.012 -0.143 0.278 116 L C 0.846 177.718 176.870 0.003 0.000 1.106 116 L CA -0.284 54.560 54.840 0.005 0.000 0.824 116 L CB 0.746 42.812 42.059 0.011 0.000 1.142 116 L HN -0.476 7.599 8.230 -0.015 0.147 0.443 117 T N -0.032 114.528 114.554 0.011 0.000 2.909 117 T HA 0.161 4.514 4.350 0.004 0.000 0.286 117 T C 0.611 175.320 174.700 0.014 0.000 1.002 117 T CA -1.708 60.397 62.100 0.009 0.000 1.074 117 T CB 2.236 71.111 68.868 0.011 0.000 0.984 117 T HN 0.473 9.077 8.240 0.016 -0.354 0.495 118 D N 4.297 124.703 120.400 0.011 0.000 2.228 118 D HA -0.374 4.273 4.640 0.013 0.000 0.203 118 D C 1.808 178.123 176.300 0.025 0.000 0.988 118 D CA 4.175 58.184 54.000 0.015 0.000 0.864 118 D CB -0.181 40.627 40.800 0.012 0.000 0.928 118 D HN 0.664 9.038 8.370 0.007 0.000 0.469 119 E N -0.782 119.432 120.200 0.023 0.000 2.046 119 E HA -0.213 4.336 4.350 0.028 -0.182 0.190 119 E C 2.283 178.905 176.600 0.037 0.000 0.982 119 E CA 3.169 59.585 56.400 0.027 0.000 0.800 119 E CB -0.133 29.580 29.700 0.021 0.000 0.756 119 E HN 0.226 8.564 8.360 0.019 0.033 0.449 120 E N 0.360 120.582 120.200 0.037 0.000 2.085 120 E HA -0.336 4.039 4.350 0.041 0.000 0.194 120 E C 2.482 179.128 176.600 0.077 0.000 0.994 120 E CA 2.861 59.290 56.400 0.048 0.000 0.801 120 E CB -0.018 29.707 29.700 0.042 0.000 0.743 120 E HN -0.761 7.617 8.360 0.030 0.000 0.453 121 V N -0.688 119.276 119.914 0.083 0.000 2.427 121 V HA -0.360 3.882 4.120 0.203 0.000 0.248 121 V C 1.535 177.713 176.094 0.140 0.000 1.051 121 V CA 3.899 66.278 62.300 0.132 0.000 1.048 121 V CB -0.346 31.521 31.823 0.073 0.000 0.666 121 V HN -0.534 7.685 8.190 0.059 0.006 0.456 122 D N -0.613 119.840 120.400 0.088 0.000 2.149 122 D HA -0.346 4.345 4.640 0.086 0.000 0.198 122 D C 2.359 178.709 176.300 0.084 0.000 0.990 122 D CA 3.767 57.815 54.000 0.079 0.000 0.839 122 D CB -0.312 40.518 40.800 0.050 0.000 0.948 122 D HN -0.451 7.850 8.370 0.066 0.109 0.460 123 E N 0.055 120.298 120.200 0.072 0.000 2.076 123 E HA -0.245 4.129 4.350 0.039 0.000 0.190 123 E C 2.005 178.635 176.600 0.050 0.000 0.979 123 E CA 2.593 59.023 56.400 0.049 0.000 0.807 123 E CB -0.111 29.608 29.700 0.032 0.000 0.761 123 E HN -0.616 7.675 8.360 0.070 0.110 0.454 124 M N -1.075 118.578 119.600 0.089 0.000 2.267 124 M HA -0.331 4.097 4.480 -0.087 0.000 0.263 124 M C 2.612 178.948 176.300 0.059 0.000 1.063 124 M CA 3.808 59.130 55.300 0.038 0.000 1.090 124 M CB 0.146 32.885 32.600 0.232 0.000 1.392 124 M HN -0.590 7.702 8.290 0.117 0.068 0.422 125 I N -2.419 118.315 120.570 0.273 0.000 2.617 125 I HA -0.368 4.131 4.170 0.548 0.000 0.256 125 I C 1.192 177.381 176.117 0.121 0.000 1.167 125 I CA 2.493 63.984 61.300 0.319 0.000 1.469 125 I CB -0.372 37.779 38.000 0.252 0.000 1.098 125 I HN -0.029 8.183 8.210 0.236 0.139 0.436 126 R N -0.732 119.807 120.500 0.065 0.000 2.080 126 R HA -0.399 3.964 4.340 0.038 0.000 0.236 126 R C 2.152 178.452 176.300 0.000 0.000 1.137 126 R CA 3.335 59.452 56.100 0.029 0.000 0.943 126 R CB -0.232 30.077 30.300 0.016 0.000 0.846 126 R HN -0.510 7.685 8.270 0.071 0.118 0.431 127 E N -3.948 116.228 120.200 -0.039 0.000 2.358 127 E HA -0.086 4.240 4.350 -0.041 0.000 0.195 127 E C 0.080 176.629 176.600 -0.084 0.000 1.010 127 E CA 1.259 57.621 56.400 -0.064 0.000 0.856 127 E CB 0.300 29.945 29.700 -0.092 0.000 0.795 127 E HN -0.623 7.708 8.360 -0.049 0.000 0.504 128 A N 0.116 122.878 122.820 -0.097 0.000 3.078 128 A HA 0.123 4.383 4.320 -0.100 0.000 0.279 128 A C -1.778 175.838 177.584 0.054 0.000 1.594 128 A CA -1.682 50.315 52.037 -0.066 0.000 1.301 128 A CB -0.693 18.240 19.000 -0.111 0.000 1.162 128 A HN -0.590 7.360 8.150 -0.081 0.151 0.585 129 D N 3.081 123.497 120.400 0.027 0.000 3.011 129 D HA -0.361 4.304 4.640 0.041 0.000 0.268 129 D C -0.156 176.188 176.300 0.073 0.000 1.410 129 D CA 1.135 55.161 54.000 0.043 0.000 1.475 129 D CB -1.545 39.270 40.800 0.025 0.000 1.180 129 D HN -0.292 8.031 8.370 -0.003 0.045 0.569 130 I N -1.141 119.489 120.570 0.100 0.000 3.444 130 I HA -0.306 3.940 4.170 0.127 0.000 0.287 130 I C -1.280 174.883 176.117 0.076 0.000 1.302 130 I CA 1.016 62.385 61.300 0.114 0.000 1.368 130 I CB -0.000 38.085 38.000 0.142 0.000 1.048 130 I HN -0.013 8.253 8.210 0.103 0.006 0.487 131 D N -1.723 118.713 120.400 0.060 0.000 2.636 131 D HA 0.007 4.673 4.640 0.043 0.000 0.236 131 D C 1.676 177.997 176.300 0.035 0.000 1.176 131 D CA -0.894 53.132 54.000 0.043 0.000 1.081 131 D CB 1.967 42.788 40.800 0.036 0.000 1.213 131 D HN -0.840 7.457 8.370 0.059 0.108 0.633 132 G N -0.084 108.731 108.800 0.026 0.000 2.451 132 G HA2 -0.300 3.669 3.960 0.015 0.000 0.253 132 G HA3 -0.300 3.671 3.960 0.019 0.000 0.253 132 G C -0.546 174.364 174.900 0.017 0.000 1.033 132 G CA 1.735 46.847 45.100 0.019 0.000 0.633 132 G HN 0.351 8.655 8.290 0.024 0.000 0.537 133 D N 0.126 120.540 120.400 0.023 0.000 2.957 133 D HA 0.128 4.773 4.640 0.009 0.000 0.175 133 D C 0.242 176.556 176.300 0.024 0.000 1.502 133 D CA 0.445 54.456 54.000 0.018 0.000 1.524 133 D CB 1.845 42.656 40.800 0.018 0.000 1.300 133 D HN 0.101 8.296 8.370 0.032 0.194 0.241 134 G N -0.644 108.179 108.800 0.039 0.000 3.302 134 G HA2 -0.149 3.837 3.960 0.042 0.000 0.216 134 G HA3 -0.149 3.832 3.960 0.034 0.000 0.216 134 G C -1.986 172.952 174.900 0.064 0.000 1.008 134 G CA 0.242 45.368 45.100 0.043 0.000 0.852 134 G HN 0.271 8.591 8.290 0.049 0.000 0.485 135 Q N -0.195 119.652 119.800 0.079 0.000 2.377 135 Q HA 0.564 5.076 4.340 0.128 -0.096 0.271 135 Q C -1.739 174.379 176.000 0.198 0.000 1.077 135 Q CA -0.878 55.005 55.803 0.134 0.000 0.820 135 Q CB 3.849 32.667 28.738 0.134 0.000 1.347 135 Q HN -0.537 7.769 8.270 0.061 0.000 0.444 136 V N 0.211 120.264 119.914 0.232 0.000 2.971 136 V HA 0.245 4.536 4.120 0.284 0.000 0.309 136 V C -1.052 175.095 176.094 0.089 0.000 1.130 136 V CA -2.423 60.009 62.300 0.220 0.000 0.964 136 V CB 3.513 35.433 31.823 0.162 0.000 1.029 136 V HN 0.311 8.622 8.190 0.202 0.000 0.427 137 N N 1.826 120.417 118.700 -0.181 0.000 2.381 137 N HA 0.069 4.447 4.740 -0.850 -0.148 0.254 137 N C 0.097 175.327 175.510 -0.466 0.000 1.264 137 N CA -0.145 52.470 53.050 -0.725 0.000 0.942 137 N CB 1.620 39.459 38.487 -1.079 0.000 1.190 137 N HN 0.210 8.566 8.380 -0.041 0.000 0.495 138 Y N -2.651 117.374 120.300 -0.458 0.000 2.524 138 Y HA 0.091 4.298 4.550 -0.571 0.000 0.270 138 Y C 1.543 177.205 175.900 -0.397 0.000 1.094 138 Y CA 0.417 58.111 58.100 -0.676 0.000 1.276 138 Y CB -0.496 37.040 38.460 -1.541 0.000 1.130 138 Y HN 0.138 7.177 8.280 -2.067 0.000 0.536 139 E N 1.606 121.532 120.200 -0.456 0.000 2.197 139 E HA -0.563 3.748 4.350 -0.065 0.000 0.205 139 E C 2.134 178.656 176.600 -0.130 0.000 1.029 139 E CA 3.691 59.969 56.400 -0.203 0.000 0.828 139 E CB -0.543 29.007 29.700 -0.250 0.000 0.737 139 E HN 0.163 7.968 8.360 -0.925 0.000 0.464 140 E N -1.701 118.402 120.200 -0.161 0.000 2.072 140 E HA -0.250 4.026 4.350 -0.123 0.000 0.190 140 E C 2.490 179.009 176.600 -0.136 0.000 0.982 140 E CA 2.894 59.210 56.400 -0.140 0.000 0.803 140 E CB -0.016 29.589 29.700 -0.159 0.000 0.755 140 E HN -0.641 7.841 8.360 -0.221 -0.255 0.453 141 F N -1.306 118.556 119.950 -0.146 0.000 2.365 141 F HA -0.188 4.313 4.527 -0.045 0.000 0.300 141 F C 1.710 177.497 175.800 -0.022 0.000 1.090 141 F CA 3.280 61.225 58.000 -0.091 0.000 1.408 141 F CB -0.168 38.746 39.000 -0.143 0.000 1.060 141 F HN -0.869 7.373 8.300 0.029 0.075 0.534 142 V N 0.226 120.219 119.914 0.131 0.000 2.283 142 V HA -0.608 3.706 4.120 0.324 0.000 0.243 142 V C 1.698 177.863 176.094 0.119 0.000 1.039 142 V CA 4.392 66.808 62.300 0.193 0.000 1.016 142 V CB -0.490 31.439 31.823 0.177 0.000 0.650 142 V HN 0.708 8.679 8.190 0.032 0.239 0.449 143 Q N -1.460 118.369 119.800 0.047 0.000 2.226 143 Q HA -0.281 4.079 4.340 0.033 0.000 0.204 143 Q C 2.853 178.859 176.000 0.009 0.000 0.975 143 Q CA 2.724 58.538 55.803 0.018 0.000 0.866 143 Q CB -0.096 28.632 28.738 -0.017 0.000 0.915 143 Q HN -0.744 7.538 8.270 0.020 0.000 0.440 144 M N -0.568 119.028 119.600 -0.007 0.000 2.200 144 M HA -0.285 4.168 4.480 -0.044 0.000 0.265 144 M C 2.434 178.763 176.300 0.049 0.000 1.066 144 M CA 3.884 59.169 55.300 -0.025 0.000 1.127 144 M CB 0.170 32.688 32.600 -0.137 0.000 1.379 144 M HN -0.695 7.463 8.290 -0.012 0.125 0.420 145 M N -3.651 116.018 119.600 0.115 0.000 2.394 145 M HA -0.180 4.368 4.480 0.112 0.000 0.264 145 M C 1.646 177.992 176.300 0.076 0.000 1.073 145 M CA 2.850 58.222 55.300 0.120 0.000 1.111 145 M CB -0.090 32.611 32.600 0.169 0.000 1.401 145 M HN -0.586 7.704 8.290 0.148 0.089 0.448 146 T N -3.125 111.469 114.554 0.066 0.000 2.698 146 T HA -0.133 4.246 4.350 0.048 0.000 0.260 146 T C 0.505 175.224 174.700 0.031 0.000 1.044 146 T CA 1.723 63.851 62.100 0.047 0.000 1.149 146 T CB 0.836 69.730 68.868 0.045 0.000 0.864 146 T HN -0.643 7.515 8.240 0.072 0.126 0.419 147 A N 0.572 123.406 122.820 0.022 0.000 2.528 147 A HA 0.010 4.338 4.320 0.013 0.000 0.306 147 A C -1.317 176.267 177.584 0.001 0.000 1.042 147 A CA 0.084 52.128 52.037 0.012 0.000 0.950 147 A CB 1.449 20.455 19.000 0.010 0.000 1.374 147 A HN -0.604 7.559 8.150 0.022 0.000 0.387 148 K N 0.000 120.397 120.400 -0.005 0.000 2.780 148 K HA 0.000 4.303 4.320 -0.029 0.000 0.191 148 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 148 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 148 K HN 0.000 8.250 8.250 0.000 0.000 0.543