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 1xfr_5_A DATA FIRST_RESID 1 DATA SEQUENCE SQEVMKNLSL NFGKALDEcK KEMTLTDAIN EDFYNFWKEG YEIKNRETGc DATA SEQUENCE AIMcLSTKLN MLDPEGNLHH GNAMEFAKKH GADETMAQQL IDIVHGcEKS DATA SEQUENCE TPANDDKcIW TLGVATcFKA EIHKLNWA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 4.150 4.470 -0.533 0.000 0.327 1 S C 0.000 174.281 174.600 -0.531 0.000 1.055 1 S CA 0.000 57.892 58.200 -0.513 0.000 1.107 1 S CB 0.000 63.032 63.200 -0.279 0.000 0.593 2 Q N 3.058 122.631 119.800 -0.379 0.000 2.084 2 Q HA -0.322 3.814 4.340 -0.340 0.000 0.202 2 Q C 1.425 177.271 176.000 -0.256 0.000 0.978 2 Q CA 4.012 59.636 55.803 -0.297 0.000 0.844 2 Q CB -0.143 28.485 28.738 -0.184 0.000 0.898 2 Q HN 0.611 8.704 8.270 -0.295 0.000 0.426 3 E N -0.881 119.195 120.200 -0.206 0.000 2.070 3 E HA -0.310 3.956 4.350 -0.141 0.000 0.197 3 E C 2.034 178.539 176.600 -0.158 0.000 1.004 3 E CA 3.418 59.723 56.400 -0.159 0.000 0.805 3 E CB -0.718 28.905 29.700 -0.130 0.000 0.744 3 E HN 0.245 8.488 8.360 -0.194 0.000 0.451 4 V N -1.384 118.416 119.914 -0.189 0.000 2.515 4 V HA -0.315 3.744 4.120 -0.101 0.000 0.250 4 V C 2.215 178.208 176.094 -0.168 0.000 1.058 4 V CA 3.853 66.056 62.300 -0.160 0.000 1.064 4 V CB -0.455 31.255 31.823 -0.188 0.000 0.675 4 V HN 0.013 8.072 8.190 -0.219 0.000 0.461 5 M N -0.116 119.343 119.600 -0.236 0.000 2.086 5 M HA -0.355 4.038 4.480 -0.144 0.000 0.261 5 M C 2.185 178.375 176.300 -0.183 0.000 1.067 5 M CA 2.990 58.165 55.300 -0.209 0.000 1.116 5 M CB -1.287 31.148 32.600 -0.274 0.000 1.348 5 M HN -0.834 7.141 8.290 -0.292 0.139 0.407 6 K N 0.253 120.533 120.400 -0.200 0.000 2.009 6 K HA -0.325 3.896 4.320 -0.165 0.000 0.210 6 K C 2.766 179.334 176.600 -0.054 0.000 1.049 6 K CA 3.093 59.294 56.287 -0.143 0.000 0.929 6 K CB -0.590 31.826 32.500 -0.139 0.000 0.714 6 K HN -0.027 8.088 8.250 -0.224 0.000 0.440 7 N N -0.514 118.162 118.700 -0.040 0.000 2.142 7 N HA -0.221 4.544 4.740 0.041 0.000 0.186 7 N C 2.339 177.895 175.510 0.078 0.000 1.023 7 N CA 2.676 55.746 53.050 0.033 0.000 0.852 7 N CB -0.071 38.437 38.487 0.035 0.000 0.998 7 N HN -0.135 8.093 8.380 -0.075 0.107 0.424 8 L N -0.397 120.813 121.223 -0.022 0.000 1.989 8 L HA -0.337 3.703 4.340 -0.500 0.000 0.211 8 L C 2.047 178.932 176.870 0.025 0.000 1.071 8 L CA 3.388 58.141 54.840 -0.146 0.000 0.749 8 L CB -0.066 41.918 42.059 -0.126 0.000 0.890 8 L HN 0.565 8.652 8.230 -0.048 0.114 0.431 9 S N -1.149 114.555 115.700 0.007 0.000 2.447 9 S HA -0.297 4.137 4.470 -0.059 0.000 0.233 9 S C 2.510 177.209 174.600 0.166 0.000 1.006 9 S CA 3.465 61.687 58.200 0.037 0.000 0.957 9 S CB -0.207 63.009 63.200 0.027 0.000 0.773 9 S HN 0.104 8.395 8.310 -0.031 0.000 0.507 10 L N 3.140 124.442 121.223 0.132 0.000 2.007 10 L HA -0.173 4.245 4.340 0.130 0.000 0.205 10 L C 1.138 178.108 176.870 0.168 0.000 1.073 10 L CA 2.539 57.459 54.840 0.134 0.000 0.744 10 L CB -0.085 42.032 42.059 0.096 0.000 0.898 10 L HN -0.445 7.685 8.230 0.093 0.156 0.435 11 N N -1.443 117.385 118.700 0.214 0.000 2.120 11 N HA -0.263 4.604 4.740 0.212 0.000 0.188 11 N C 2.540 178.243 175.510 0.321 0.000 1.024 11 N CA 3.278 56.500 53.050 0.286 0.000 0.852 11 N CB 0.466 39.233 38.487 0.467 0.000 1.003 11 N HN -0.298 8.197 8.380 0.192 0.000 0.424 12 F N 2.219 122.262 119.950 0.155 0.000 2.091 12 F HA -0.328 4.172 4.527 -0.046 0.000 0.299 12 F C 0.800 176.551 175.800 -0.082 0.000 1.103 12 F CA 3.204 61.202 58.000 -0.004 0.000 1.228 12 F CB -0.065 38.898 39.000 -0.062 0.000 0.984 12 F HN 0.248 8.818 8.300 0.450 0.000 0.477 13 G N -5.172 103.592 108.800 -0.060 0.000 3.327 13 G HA2 -0.129 3.505 3.960 -0.542 0.000 0.240 13 G HA3 -0.129 3.748 3.960 -0.137 0.000 0.240 13 G C 0.915 175.750 174.900 -0.109 0.000 1.222 13 G CA -0.549 44.407 45.100 -0.240 0.000 0.871 13 G HN -0.439 7.993 8.290 0.237 0.000 0.525 14 K N 2.243 122.611 120.400 -0.053 0.000 1.969 14 K HA -0.356 3.970 4.320 0.009 0.000 0.216 14 K C 1.325 177.895 176.600 -0.049 0.000 1.048 14 K CA 2.953 59.230 56.287 -0.016 0.000 0.948 14 K CB -0.271 32.243 32.500 0.024 0.000 0.726 14 K HN -0.296 7.749 8.250 -0.034 0.184 0.442 15 A N -2.343 120.425 122.820 -0.087 0.000 2.236 15 A HA 0.043 4.333 4.320 -0.050 0.000 0.214 15 A C 1.171 178.695 177.584 -0.100 0.000 1.287 15 A CA 0.161 52.148 52.037 -0.084 0.000 0.909 15 A CB -1.365 17.579 19.000 -0.093 0.000 0.839 15 A HN 0.145 8.232 8.150 -0.105 0.000 0.486 16 L N 0.193 121.354 121.223 -0.104 0.000 1.990 16 L HA -0.370 3.894 4.340 -0.127 0.000 0.213 16 L C 1.018 177.877 176.870 -0.017 0.000 1.072 16 L CA 3.683 58.477 54.840 -0.077 0.000 0.755 16 L CB -0.070 41.969 42.059 -0.033 0.000 0.889 16 L HN -0.417 7.636 8.230 -0.094 0.121 0.432 17 D N -3.156 117.241 120.400 -0.004 0.000 2.183 17 D HA -0.305 4.350 4.640 0.024 0.000 0.203 17 D C 1.619 177.920 176.300 0.001 0.000 0.969 17 D CA 3.486 57.492 54.000 0.010 0.000 0.842 17 D CB -0.306 40.501 40.800 0.012 0.000 0.957 17 D HN 0.189 8.554 8.370 -0.009 0.000 0.484 18 E N 0.692 120.884 120.200 -0.012 0.000 2.023 18 E HA -0.413 3.932 4.350 -0.009 0.000 0.196 18 E C 2.128 178.718 176.600 -0.016 0.000 1.003 18 E CA 3.653 60.044 56.400 -0.016 0.000 0.809 18 E CB -0.305 29.381 29.700 -0.024 0.000 0.755 18 E HN -0.085 8.264 8.360 -0.018 0.000 0.449 19 c N -0.872 117.711 118.600 -0.030 0.000 2.411 19 c HA -0.236 4.320 4.570 -0.024 0.000 0.279 19 c C 2.683 176.774 174.090 0.003 0.000 1.288 19 c CA 3.794 60.108 56.329 -0.025 0.000 1.764 19 c CB -1.821 40.656 42.510 -0.056 0.000 1.974 19 c HN 0.254 8.456 8.230 -0.046 0.000 0.498 20 K N 0.172 120.581 120.400 0.015 0.000 1.973 20 K HA -0.419 3.926 4.320 0.041 0.000 0.212 20 K C 2.790 179.401 176.600 0.020 0.000 1.047 20 K CA 3.679 59.984 56.287 0.030 0.000 0.937 20 K CB -0.253 32.270 32.500 0.038 0.000 0.721 20 K HN 0.120 8.258 8.250 0.009 0.118 0.440 21 K N -1.020 119.387 120.400 0.013 0.000 2.097 21 K HA -0.266 4.061 4.320 0.012 0.000 0.205 21 K C 3.163 179.768 176.600 0.008 0.000 1.050 21 K CA 3.375 59.668 56.287 0.010 0.000 0.938 21 K CB -0.218 32.286 32.500 0.007 0.000 0.718 21 K HN -0.020 8.236 8.250 0.010 0.000 0.442 22 E N 0.016 120.218 120.200 0.004 0.000 2.097 22 E HA -0.298 4.053 4.350 0.001 0.000 0.196 22 E C 1.610 178.214 176.600 0.007 0.000 1.000 22 E CA 2.746 59.148 56.400 0.002 0.000 0.804 22 E CB 0.046 29.743 29.700 -0.004 0.000 0.740 22 E HN 0.210 8.571 8.360 0.002 0.000 0.454 23 M N -5.362 114.245 119.600 0.012 0.000 2.346 23 M HA 0.117 4.606 4.480 0.015 0.000 0.280 23 M C -1.099 175.213 176.300 0.020 0.000 1.075 23 M CA -0.180 55.130 55.300 0.017 0.000 0.989 23 M CB 1.453 34.066 32.600 0.022 0.000 1.447 23 M HN -0.541 7.757 8.290 0.012 0.000 0.511 24 T N -0.266 114.299 114.554 0.018 0.000 2.964 24 T HA -0.437 3.972 4.350 0.017 -0.049 0.458 24 T C -1.087 173.627 174.700 0.024 0.000 0.776 24 T CA 1.347 63.458 62.100 0.019 0.000 2.376 24 T CB -2.400 66.478 68.868 0.015 0.000 1.655 24 T HN -0.344 7.724 8.240 0.015 0.181 0.574 25 L N 0.320 121.561 121.223 0.030 0.000 2.313 25 L HA 0.348 4.708 4.340 0.034 0.000 0.268 25 L C -0.257 176.633 176.870 0.035 0.000 1.010 25 L CA -1.923 52.940 54.840 0.038 0.000 0.814 25 L CB 2.266 44.361 42.059 0.059 0.000 1.304 25 L HN 0.057 8.177 8.230 0.029 0.127 0.441 26 T N -4.271 110.302 114.554 0.032 0.000 2.923 26 T HA 0.146 4.508 4.350 0.021 0.000 0.281 26 T C 0.748 175.464 174.700 0.027 0.000 0.995 26 T CA -2.050 60.064 62.100 0.023 0.000 0.985 26 T CB 2.075 70.951 68.868 0.013 0.000 1.114 26 T HN -0.006 8.253 8.240 0.031 0.000 0.548 27 D N 0.453 120.866 120.400 0.021 0.000 2.224 27 D HA -0.348 4.313 4.640 0.036 0.000 0.205 27 D C 1.812 178.120 176.300 0.013 0.000 0.965 27 D CA 2.861 56.874 54.000 0.022 0.000 0.852 27 D CB -0.507 40.303 40.800 0.015 0.000 0.947 27 D HN 0.467 8.846 8.370 0.016 0.000 0.494 28 A N 0.065 122.886 122.820 0.001 0.000 2.084 28 A HA -0.198 4.123 4.320 0.001 0.000 0.221 28 A C 2.214 179.769 177.584 -0.049 0.000 1.161 28 A CA 2.438 54.470 52.037 -0.009 0.000 0.653 28 A CB -0.990 18.007 19.000 -0.005 0.000 0.802 28 A HN 0.381 8.514 8.150 0.005 0.020 0.457 29 I N -4.926 115.594 120.570 -0.082 0.000 2.614 29 I HA -0.464 3.482 4.170 -0.374 0.000 0.258 29 I C 0.470 176.422 176.117 -0.275 0.000 1.189 29 I CA 2.316 63.455 61.300 -0.268 0.000 1.462 29 I CB -0.527 37.373 38.000 -0.166 0.000 1.092 29 I HN -0.825 7.310 8.210 -0.031 0.057 0.442 30 N N 0.516 119.210 118.700 -0.010 0.000 2.223 30 N HA -0.435 4.438 4.740 0.222 0.000 0.185 30 N C 1.644 177.189 175.510 0.058 0.000 1.016 30 N CA 3.589 56.691 53.050 0.086 0.000 0.863 30 N CB -0.616 37.909 38.487 0.063 0.000 0.983 30 N HN 0.590 8.846 8.380 0.012 0.131 0.429 31 E N -0.277 119.927 120.200 0.007 0.000 2.107 31 E HA -0.332 4.094 4.350 0.125 0.000 0.191 31 E C 1.637 178.223 176.600 -0.023 0.000 0.982 31 E CA 2.778 59.216 56.400 0.062 0.000 0.809 31 E CB -0.212 29.542 29.700 0.090 0.000 0.756 31 E HN -0.241 7.964 8.360 -0.019 0.144 0.459 32 D N 1.273 121.595 120.400 -0.130 0.000 2.077 32 D HA -0.255 4.267 4.640 -0.197 0.000 0.193 32 D C 2.052 178.258 176.300 -0.158 0.000 0.989 32 D CA 3.183 57.040 54.000 -0.238 0.000 0.831 32 D CB -0.109 40.439 40.800 -0.420 0.000 0.979 32 D HN -0.812 7.342 8.370 -0.182 0.107 0.449 33 F N -2.149 117.879 119.950 0.129 0.000 2.269 33 F HA -0.315 4.303 4.527 0.153 0.000 0.301 33 F C 1.762 177.659 175.800 0.162 0.000 1.082 33 F CA 1.979 60.067 58.000 0.147 0.000 1.360 33 F CB -0.792 38.304 39.000 0.161 0.000 1.041 33 F HN -0.119 7.806 8.300 -0.625 0.000 0.512 34 Y N -1.646 118.743 120.300 0.149 0.000 2.109 34 Y HA -0.430 4.224 4.550 0.173 0.000 0.285 34 Y C 1.700 177.607 175.900 0.013 0.000 1.131 34 Y CA 3.305 61.465 58.100 0.099 0.000 1.121 34 Y CB 0.593 39.085 38.460 0.053 0.000 0.987 34 Y HN 0.049 8.407 8.280 0.340 0.126 0.495 35 N N -1.635 116.941 118.700 -0.206 0.000 2.449 35 N HA -0.167 4.317 4.740 -0.427 0.000 0.191 35 N C 2.308 177.461 175.510 -0.595 0.000 1.161 35 N CA 1.360 54.079 53.050 -0.552 0.000 0.863 35 N CB -0.696 37.176 38.487 -1.025 0.000 0.980 35 N HN -0.323 7.991 8.380 -0.109 0.000 0.458 36 F N 2.679 122.283 119.950 -0.577 0.000 2.202 36 F HA -0.319 3.904 4.527 -0.507 0.000 0.301 36 F C -0.815 174.537 175.800 -0.748 0.000 1.082 36 F CA 3.784 61.366 58.000 -0.698 0.000 1.313 36 F CB 0.206 38.742 39.000 -0.773 0.000 1.024 36 F HN -0.209 7.945 8.300 -0.123 0.071 0.495 37 W N -5.761 115.683 121.300 0.239 0.000 3.223 37 W HA 0.088 4.817 4.660 0.115 0.000 0.389 37 W C -0.308 176.212 176.519 0.002 0.000 1.118 37 W CA -1.370 56.029 57.345 0.090 0.000 1.902 37 W CB -0.340 29.113 29.460 -0.012 0.000 1.094 37 W HN -0.870 7.177 8.180 -0.201 0.013 0.666 38 K N -0.764 119.672 120.400 0.061 0.000 2.136 38 K HA -0.041 4.295 4.320 0.026 0.000 0.237 38 K C 1.248 177.934 176.600 0.143 0.000 1.048 38 K CA 0.248 56.566 56.287 0.052 0.000 0.880 38 K CB 1.272 33.782 32.500 0.015 0.000 1.105 38 K HN -0.383 7.669 8.250 -0.054 0.166 0.507 39 E N 1.000 121.269 120.200 0.115 0.000 2.322 39 E HA -0.105 4.319 4.350 0.123 0.000 0.195 39 E C -0.112 176.550 176.600 0.103 0.000 1.198 39 E CA 0.650 57.115 56.400 0.108 0.000 1.132 39 E CB -2.143 27.601 29.700 0.075 0.000 1.213 39 E HN 0.555 8.968 8.360 0.089 0.000 0.450 40 G N -0.392 108.479 108.800 0.118 0.000 2.370 40 G HA2 -0.344 3.637 3.960 0.034 0.000 0.174 40 G HA3 -0.344 3.641 3.960 0.041 0.000 0.174 40 G C -0.677 174.260 174.900 0.062 0.000 1.002 40 G CA -0.634 44.503 45.100 0.062 0.000 0.730 40 G HN -0.163 8.119 8.290 0.159 0.104 0.497 41 Y N 1.085 121.356 120.300 -0.049 0.000 2.861 41 Y HA -0.297 4.222 4.550 -0.051 0.000 0.344 41 Y C -1.326 174.499 175.900 -0.125 0.000 1.272 41 Y CA -0.254 57.803 58.100 -0.071 0.000 1.502 41 Y CB 0.763 39.188 38.460 -0.058 0.000 1.333 41 Y HN -0.339 8.077 8.280 0.228 0.000 0.634 42 E N 4.309 124.238 120.200 -0.452 0.000 2.183 42 E HA 0.270 4.521 4.350 -0.164 0.000 0.271 42 E C -0.951 175.406 176.600 -0.405 0.000 0.919 42 E CA -1.335 54.861 56.400 -0.340 0.000 0.781 42 E CB 2.041 31.562 29.700 -0.297 0.000 1.140 42 E HN 0.127 7.940 8.360 -0.911 0.000 0.402 43 I N 3.424 123.924 120.570 -0.117 0.000 2.337 43 I HA 0.073 4.280 4.170 0.063 0.000 0.285 43 I C -0.108 175.966 176.117 -0.072 0.000 1.041 43 I CA -0.090 61.198 61.300 -0.021 0.000 1.199 43 I CB 0.120 38.100 38.000 -0.032 0.000 1.370 43 I HN 0.367 8.501 8.210 -0.127 0.000 0.470 44 K N 4.672 125.026 120.400 -0.077 0.000 2.477 44 K HA 0.099 4.393 4.320 -0.044 0.000 0.208 44 K C -0.690 175.891 176.600 -0.033 0.000 1.117 44 K CA -0.678 55.574 56.287 -0.058 0.000 1.039 44 K CB 1.028 33.482 32.500 -0.077 0.000 0.937 44 K HN 0.287 8.482 8.250 -0.091 0.000 0.570 45 N N 1.520 120.205 118.700 -0.026 0.000 2.468 45 N HA -0.072 4.660 4.740 -0.014 0.000 0.265 45 N C 1.156 176.671 175.510 0.009 0.000 1.199 45 N CA 0.180 53.222 53.050 -0.013 0.000 0.928 45 N CB 0.665 39.139 38.487 -0.022 0.000 1.059 45 N HN -0.353 8.011 8.380 -0.027 0.000 0.467 46 R N 7.218 127.728 120.500 0.018 0.000 2.148 46 R HA -0.308 4.060 4.340 0.047 0.000 0.227 46 R C 1.185 177.516 176.300 0.051 0.000 1.103 46 R CA 2.743 58.866 56.100 0.039 0.000 0.983 46 R CB 0.071 30.393 30.300 0.036 0.000 0.874 46 R HN 0.632 8.909 8.270 0.011 0.000 0.451 47 E N -2.330 117.892 120.200 0.036 0.000 2.110 47 E HA -0.344 4.038 4.350 0.054 0.000 0.193 47 E C 1.738 178.383 176.600 0.074 0.000 0.988 47 E CA 3.323 59.751 56.400 0.045 0.000 0.804 47 E CB -0.218 29.497 29.700 0.024 0.000 0.745 47 E HN 0.208 8.922 8.360 0.020 -0.341 0.458 48 T N -1.907 112.678 114.554 0.052 0.000 2.857 48 T HA -0.247 4.196 4.350 0.156 0.000 0.266 48 T C 1.660 176.509 174.700 0.248 0.000 1.048 48 T CA 4.051 66.211 62.100 0.100 0.000 1.139 48 T CB -0.567 68.228 68.868 -0.121 0.000 0.874 48 T HN -0.757 7.480 8.240 0.018 0.013 0.455 49 G N 1.424 110.318 108.800 0.158 0.000 2.476 49 G HA2 -0.421 3.667 3.960 0.156 0.000 0.218 49 G HA3 -0.421 3.743 3.960 0.110 -0.138 0.218 49 G C 0.614 175.603 174.900 0.148 0.000 1.164 49 G CA 2.546 47.733 45.100 0.145 0.000 0.768 49 G HN -0.523 7.829 8.290 0.103 0.000 0.560 50 c N 1.350 120.029 118.600 0.132 0.000 2.457 50 c HA -0.340 4.299 4.570 0.115 0.000 0.278 50 c C 1.833 175.990 174.090 0.111 0.000 1.309 50 c CA 3.089 59.486 56.329 0.114 0.000 1.735 50 c CB -2.215 40.348 42.510 0.089 0.000 1.992 50 c HN -0.189 8.033 8.230 0.118 0.078 0.493 51 A N 1.325 124.240 122.820 0.160 0.000 1.883 51 A HA -0.403 3.960 4.320 0.073 0.000 0.217 51 A C 1.711 179.329 177.584 0.058 0.000 1.186 51 A CA 3.542 55.667 52.037 0.148 0.000 0.624 51 A CB -0.984 18.217 19.000 0.336 0.000 0.822 51 A HN -0.154 8.029 8.150 0.193 0.083 0.444 52 I N -0.872 119.802 120.570 0.173 0.000 2.091 52 I HA -0.648 3.605 4.170 0.138 0.000 0.239 52 I C 1.902 178.054 176.117 0.059 0.000 1.061 52 I CA 4.540 65.941 61.300 0.169 0.000 1.317 52 I CB -0.235 37.935 38.000 0.284 0.000 1.031 52 I HN 0.126 8.523 8.210 0.311 0.000 0.401 53 M N 0.543 120.184 119.600 0.069 0.000 2.117 53 M HA -0.397 4.114 4.480 0.052 0.000 0.262 53 M C 2.185 178.491 176.300 0.010 0.000 1.065 53 M CA 3.053 58.388 55.300 0.058 0.000 1.114 53 M CB -0.905 31.764 32.600 0.115 0.000 1.361 53 M HN -0.596 7.755 8.290 0.102 0.000 0.408 54 c N 0.607 119.200 118.600 -0.011 0.000 2.413 54 c HA -0.391 4.164 4.570 -0.025 0.000 0.276 54 c C 2.153 176.170 174.090 -0.123 0.000 1.236 54 c CA 4.096 60.396 56.329 -0.048 0.000 1.735 54 c CB -1.665 40.821 42.510 -0.039 0.000 2.031 54 c HN 0.225 8.462 8.230 0.011 0.000 0.474 55 L N -0.674 120.412 121.223 -0.229 0.000 2.083 55 L HA -0.408 3.732 4.340 -0.333 0.000 0.209 55 L C 2.625 179.324 176.870 -0.284 0.000 1.083 55 L CA 3.108 57.708 54.840 -0.399 0.000 0.752 55 L CB -0.408 41.101 42.059 -0.917 0.000 0.899 55 L HN 0.305 8.405 8.230 -0.218 0.000 0.433 56 S N -0.090 115.521 115.700 -0.149 0.000 2.359 56 S HA -0.363 4.038 4.470 -0.114 0.000 0.223 56 S C 2.505 177.047 174.600 -0.097 0.000 1.039 56 S CA 3.808 61.954 58.200 -0.091 0.000 1.042 56 S CB -0.874 62.312 63.200 -0.024 0.000 0.915 56 S HN 0.242 8.422 8.310 -0.105 0.068 0.439 57 T N 5.005 119.519 114.554 -0.066 0.000 2.607 57 T HA -0.467 3.862 4.350 -0.036 0.000 0.267 57 T C 2.170 176.823 174.700 -0.077 0.000 1.049 57 T CA 4.984 67.053 62.100 -0.052 0.000 1.162 57 T CB -0.199 68.651 68.868 -0.030 0.000 0.863 57 T HN -0.116 8.094 8.240 -0.051 0.000 0.424 58 K N 0.516 120.856 120.400 -0.101 0.000 2.362 58 K HA -0.222 4.058 4.320 -0.066 0.000 0.200 58 K C 1.613 178.150 176.600 -0.106 0.000 1.046 58 K CA 2.489 58.719 56.287 -0.095 0.000 0.952 58 K CB -0.156 32.280 32.500 -0.107 0.000 0.753 58 K HN -0.074 8.110 8.250 -0.110 0.000 0.466 59 L N -3.328 117.798 121.223 -0.162 0.000 2.591 59 L HA -0.028 4.238 4.340 -0.124 0.000 0.228 59 L C -0.149 176.639 176.870 -0.137 0.000 1.133 59 L CA -0.218 54.500 54.840 -0.204 0.000 0.880 59 L CB -0.007 41.772 42.059 -0.466 0.000 1.033 59 L HN -0.201 7.782 8.230 -0.184 0.137 0.450 60 N N 0.073 118.715 118.700 -0.097 0.000 2.584 60 N HA -0.429 4.346 4.740 -0.067 -0.075 0.291 60 N C -1.240 174.210 175.510 -0.101 0.000 1.203 60 N CA 1.464 54.466 53.050 -0.080 0.000 0.735 60 N CB -1.301 37.148 38.487 -0.063 0.000 0.936 60 N HN -0.210 7.921 8.380 -0.097 0.190 0.549 61 M N -2.720 116.822 119.600 -0.097 0.000 2.347 61 M HA 0.099 4.543 4.480 -0.060 0.000 0.324 61 M C -0.917 175.375 176.300 -0.014 0.000 1.028 61 M CA -0.345 54.910 55.300 -0.075 0.000 0.988 61 M CB 1.652 34.174 32.600 -0.129 0.000 1.528 61 M HN -0.013 8.225 8.290 -0.088 0.000 0.550 62 L N -0.788 120.436 121.223 0.003 0.000 2.334 62 L HA 0.527 5.044 4.340 0.043 -0.151 0.276 62 L C -0.327 176.591 176.870 0.079 0.000 1.014 62 L CA -1.423 53.441 54.840 0.040 0.000 0.815 62 L CB 1.565 43.647 42.059 0.038 0.000 1.268 62 L HN -0.872 7.477 8.230 -0.016 -0.129 0.428 63 D N 1.175 121.636 120.400 0.102 0.000 2.384 63 D HA 0.081 4.912 4.640 0.318 0.000 0.244 63 D C -0.222 176.129 176.300 0.084 0.000 1.251 63 D CA -2.271 51.816 54.000 0.145 0.000 0.961 63 D CB -0.142 40.671 40.800 0.022 0.000 1.116 63 D HN 0.455 8.746 8.370 0.056 0.113 0.484 64 P HA 0.225 4.668 4.420 0.039 0.000 0.235 64 P C -1.611 175.705 177.300 0.028 0.000 1.725 64 P CA 0.158 63.286 63.100 0.047 0.000 0.894 64 P CB -0.895 30.834 31.700 0.050 0.000 1.704 65 E N -2.609 117.605 120.200 0.023 0.000 2.641 65 E HA 0.060 4.413 4.350 0.005 0.000 0.201 65 E C 0.489 177.091 176.600 0.004 0.000 0.921 65 E CA 0.362 56.768 56.400 0.009 0.000 1.551 65 E CB 2.405 32.109 29.700 0.007 0.000 1.640 65 E HN -0.301 8.131 8.360 0.030 -0.054 0.906 66 G N -1.088 107.723 108.800 0.017 0.000 2.205 66 G HA2 -0.304 3.678 3.960 0.035 0.000 0.180 66 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.180 66 G C -0.423 174.512 174.900 0.058 0.000 1.004 66 G CA -0.099 45.015 45.100 0.024 0.000 0.670 66 G HN 0.150 8.726 8.290 0.027 -0.270 0.496 67 N N 1.087 119.821 118.700 0.057 0.000 2.347 67 N HA -0.013 4.842 4.740 0.192 0.000 0.253 67 N C -1.290 174.262 175.510 0.069 0.000 1.274 67 N CA 0.517 53.627 53.050 0.101 0.000 0.941 67 N CB 1.313 39.835 38.487 0.058 0.000 1.200 67 N HN -0.084 8.680 8.380 0.032 -0.365 0.514 68 L N 0.057 121.306 121.223 0.042 0.000 2.426 68 L HA -0.041 4.473 4.340 -0.004 -0.176 0.271 68 L C -0.470 176.256 176.870 -0.241 0.000 1.169 68 L CA -0.019 54.782 54.840 -0.065 0.000 0.836 68 L CB 1.092 43.114 42.059 -0.062 0.000 1.112 68 L HN -0.402 8.127 8.230 0.107 -0.235 0.465 69 H N 6.528 125.468 119.070 -0.217 0.000 2.934 69 H HA 0.144 4.551 4.556 -0.248 0.000 0.273 69 H C 0.364 175.561 175.328 -0.218 0.000 1.121 69 H CA -0.405 55.516 56.048 -0.211 0.000 1.451 69 H CB 0.668 30.381 29.762 -0.082 0.000 1.469 69 H HN -0.003 8.194 8.280 0.048 0.112 0.476 70 H N 7.672 126.723 119.070 -0.032 0.000 2.387 70 H HA -0.326 4.242 4.556 0.020 0.000 0.299 70 H C 1.948 177.356 175.328 0.133 0.000 1.099 70 H CA 3.291 59.343 56.048 0.006 0.000 1.315 70 H CB -0.094 29.596 29.762 -0.121 0.000 1.380 70 H HN 0.449 8.290 8.280 -0.733 0.000 0.513 71 G N -1.668 107.356 108.800 0.374 0.000 2.524 71 G HA2 -0.381 3.712 3.960 0.222 0.000 0.215 71 G HA3 -0.381 3.827 3.960 0.413 0.000 0.215 71 G C 1.102 176.151 174.900 0.249 0.000 1.239 71 G CA 1.677 46.981 45.100 0.341 0.000 0.798 71 G HN -0.163 8.287 8.290 0.267 0.000 0.557 72 N N 2.068 120.876 118.700 0.180 0.000 2.205 72 N HA -0.319 4.424 4.740 0.006 0.000 0.186 72 N C 2.019 177.594 175.510 0.108 0.000 1.015 72 N CA 2.719 55.770 53.050 0.002 0.000 0.862 72 N CB -0.090 38.266 38.487 -0.219 0.000 0.986 72 N HN -0.523 7.964 8.380 0.178 0.000 0.429 73 A N -0.027 122.872 122.820 0.132 0.000 1.883 73 A HA -0.354 4.037 4.320 0.118 0.000 0.217 73 A C 1.637 179.341 177.584 0.201 0.000 1.186 73 A CA 3.432 55.554 52.037 0.143 0.000 0.624 73 A CB -0.540 18.526 19.000 0.110 0.000 0.822 73 A HN -0.074 8.166 8.150 0.150 0.000 0.444 74 M N -0.827 118.880 119.600 0.177 0.000 2.296 74 M HA -0.417 4.159 4.480 0.160 0.000 0.265 74 M C 1.674 178.060 176.300 0.144 0.000 1.064 74 M CA 3.640 59.034 55.300 0.157 0.000 1.109 74 M CB -0.061 32.621 32.600 0.136 0.000 1.396 74 M HN -0.381 7.935 8.290 0.177 0.081 0.430 75 E N 0.209 120.495 120.200 0.144 0.000 2.077 75 E HA -0.420 3.984 4.350 0.090 0.000 0.193 75 E C 2.257 178.961 176.600 0.173 0.000 0.989 75 E CA 3.110 59.585 56.400 0.125 0.000 0.800 75 E CB -0.320 29.438 29.700 0.097 0.000 0.746 75 E HN -0.080 8.277 8.360 0.147 0.091 0.452 76 F N 0.418 120.415 119.950 0.078 0.000 2.126 76 F HA -0.416 4.217 4.527 0.176 0.000 0.299 76 F C 1.094 176.992 175.800 0.163 0.000 1.096 76 F CA 3.283 61.356 58.000 0.122 0.000 1.255 76 F CB -0.049 38.983 39.000 0.053 0.000 0.997 76 F HN 0.242 8.567 8.300 0.336 0.176 0.479 77 A N -0.128 122.793 122.820 0.169 0.000 1.845 77 A HA -0.427 3.910 4.320 0.028 0.000 0.215 77 A C 2.001 179.603 177.584 0.029 0.000 1.195 77 A CA 3.528 55.611 52.037 0.077 0.000 0.616 77 A CB -0.756 18.314 19.000 0.117 0.000 0.832 77 A HN 0.081 8.293 8.150 0.250 0.088 0.443 78 K N -1.493 118.930 120.400 0.037 0.000 2.097 78 K HA -0.203 4.113 4.320 -0.007 0.000 0.206 78 K C 3.092 179.674 176.600 -0.031 0.000 1.049 78 K CA 2.823 59.113 56.287 0.005 0.000 0.933 78 K CB -0.147 32.364 32.500 0.018 0.000 0.717 78 K HN 0.017 8.307 8.250 0.068 0.000 0.442 79 K N 0.450 120.828 120.400 -0.037 0.000 2.015 79 K HA -0.337 3.912 4.320 -0.119 0.000 0.216 79 K C 1.850 178.305 176.600 -0.241 0.000 1.052 79 K CA 2.877 59.089 56.287 -0.126 0.000 0.937 79 K CB -0.075 32.354 32.500 -0.118 0.000 0.719 79 K HN -0.108 8.146 8.250 0.007 0.000 0.446 80 H N -4.191 114.715 119.070 -0.273 0.000 2.556 80 H HA -0.044 4.366 4.556 -0.242 0.000 0.268 80 H C -0.167 175.055 175.328 -0.176 0.000 0.996 80 H CA 1.152 57.044 56.048 -0.259 0.000 1.157 80 H CB 0.375 29.928 29.762 -0.348 0.000 1.355 80 H HN -0.554 7.664 8.280 0.024 0.076 0.597 81 G N -3.899 104.855 108.800 -0.077 0.000 2.148 81 G HA2 -0.362 3.551 3.960 -0.078 0.000 0.203 81 G HA3 -0.362 3.543 3.960 -0.091 0.000 0.203 81 G C -0.819 174.033 174.900 -0.079 0.000 0.993 81 G CA -0.274 44.777 45.100 -0.081 0.000 0.661 81 G HN -0.452 7.591 8.290 -0.075 0.203 0.518 82 A N 0.795 123.576 122.820 -0.065 0.000 2.483 82 A HA -0.082 4.154 4.320 -0.139 0.000 0.238 82 A C -0.315 177.232 177.584 -0.061 0.000 1.070 82 A CA 0.109 52.096 52.037 -0.083 0.000 0.770 82 A CB 1.003 19.977 19.000 -0.045 0.000 1.008 82 A HN -0.386 7.740 8.150 -0.041 0.000 0.497 83 D N 2.912 123.265 120.400 -0.077 0.000 2.377 83 D HA 0.052 4.672 4.640 -0.034 0.000 0.245 83 D C 0.966 177.269 176.300 0.004 0.000 1.196 83 D CA -0.793 53.184 54.000 -0.039 0.000 0.962 83 D CB 1.243 42.017 40.800 -0.045 0.000 1.127 83 D HN -0.054 8.239 8.370 -0.128 0.000 0.471 84 E N 0.521 120.733 120.200 0.020 0.000 2.028 84 E HA -0.279 4.097 4.350 0.044 0.000 0.191 84 E C 1.839 178.479 176.600 0.066 0.000 0.988 84 E CA 4.293 60.718 56.400 0.041 0.000 0.799 84 E CB -0.157 29.563 29.700 0.034 0.000 0.755 84 E HN 0.489 8.855 8.360 0.011 0.000 0.447 85 T N 0.745 115.342 114.554 0.071 0.000 2.759 85 T HA -0.279 4.125 4.350 0.090 0.000 0.269 85 T C 1.741 176.536 174.700 0.159 0.000 1.042 85 T CA 3.802 65.962 62.100 0.100 0.000 1.140 85 T CB -0.533 68.393 68.868 0.096 0.000 0.864 85 T HN -0.123 8.150 8.240 0.055 0.000 0.455 86 M N 0.827 120.526 119.600 0.165 0.000 2.084 86 M HA -0.409 4.387 4.480 0.526 0.000 0.259 86 M C 0.769 177.205 176.300 0.227 0.000 1.072 86 M CA 3.374 58.821 55.300 0.246 0.000 1.107 86 M CB -0.271 32.316 32.600 -0.021 0.000 1.299 86 M HN -0.355 7.977 8.290 0.097 0.017 0.413 87 A N -2.448 120.454 122.820 0.137 0.000 1.972 87 A HA -0.351 4.073 4.320 0.174 0.000 0.219 87 A C 2.238 179.921 177.584 0.166 0.000 1.169 87 A CA 3.074 55.199 52.037 0.147 0.000 0.635 87 A CB -1.062 18.000 19.000 0.103 0.000 0.810 87 A HN 0.269 8.365 8.150 0.089 0.107 0.446 88 Q N -1.605 118.280 119.800 0.142 0.000 2.123 88 Q HA -0.360 4.055 4.340 0.125 0.000 0.199 88 Q C 2.436 178.528 176.000 0.153 0.000 0.966 88 Q CA 2.921 58.801 55.803 0.128 0.000 0.845 88 Q CB -0.302 28.491 28.738 0.093 0.000 0.907 88 Q HN 0.209 8.547 8.270 0.126 0.008 0.439 89 Q N 0.404 120.310 119.800 0.176 0.000 2.029 89 Q HA -0.371 4.043 4.340 0.123 0.000 0.209 89 Q C 2.556 178.690 176.000 0.224 0.000 0.999 89 Q CA 3.338 59.244 55.803 0.172 0.000 0.857 89 Q CB -0.351 28.499 28.738 0.188 0.000 0.926 89 Q HN 0.041 8.240 8.270 0.189 0.185 0.415 90 L N -1.629 119.785 121.223 0.318 0.000 2.013 90 L HA -0.307 4.412 4.340 0.631 0.000 0.212 90 L C 2.630 179.712 176.870 0.354 0.000 1.073 90 L CA 2.715 57.835 54.840 0.467 0.000 0.753 90 L CB -1.517 40.842 42.059 0.501 0.000 0.890 90 L HN -0.066 8.368 8.230 0.340 0.000 0.432 91 I N -0.719 120.002 120.570 0.250 0.000 2.315 91 I HA -0.542 3.758 4.170 0.218 0.000 0.248 91 I C 1.708 177.959 176.117 0.224 0.000 1.117 91 I CA 4.584 66.018 61.300 0.223 0.000 1.404 91 I CB -0.351 37.773 38.000 0.206 0.000 1.071 91 I HN -0.328 8.021 8.210 0.232 0.000 0.419 92 D N 1.029 121.541 120.400 0.186 0.000 2.097 92 D HA -0.247 4.492 4.640 0.164 0.000 0.195 92 D C 2.518 178.921 176.300 0.172 0.000 0.989 92 D CA 3.359 57.455 54.000 0.160 0.000 0.827 92 D CB -0.038 40.829 40.800 0.112 0.000 0.966 92 D HN 0.169 8.462 8.370 0.177 0.183 0.456 93 I N -0.055 120.634 120.570 0.197 0.000 2.113 93 I HA -0.549 3.706 4.170 0.141 0.000 0.238 93 I C 1.969 178.212 176.117 0.211 0.000 1.070 93 I CA 4.674 66.102 61.300 0.213 0.000 1.332 93 I CB 0.043 38.218 38.000 0.293 0.000 1.044 93 I HN 0.051 8.392 8.210 0.218 0.000 0.402 94 V N 0.006 120.052 119.914 0.219 0.000 2.255 94 V HA -0.603 3.507 4.120 -0.018 0.000 0.247 94 V C 1.640 177.804 176.094 0.117 0.000 1.051 94 V CA 4.928 67.261 62.300 0.056 0.000 1.018 94 V CB -0.404 31.368 31.823 -0.086 0.000 0.641 94 V HN 0.192 8.553 8.190 0.285 0.000 0.445 95 H N -0.014 119.123 119.070 0.111 0.000 2.353 95 H HA -0.378 4.304 4.556 0.209 0.000 0.300 95 H C 1.988 177.390 175.328 0.122 0.000 1.090 95 H CA 2.974 59.125 56.048 0.172 0.000 1.327 95 H CB 0.524 30.408 29.762 0.203 0.000 1.383 95 H HN 0.281 8.626 8.280 0.303 0.117 0.508 96 G N -1.849 106.941 108.800 -0.017 0.000 2.545 96 G HA2 -0.434 3.421 3.960 -0.175 0.000 0.217 96 G HA3 -0.434 3.522 3.960 -0.007 0.000 0.217 96 G C 1.256 176.124 174.900 -0.054 0.000 1.218 96 G CA 2.141 47.193 45.100 -0.080 0.000 0.787 96 G HN -0.212 8.151 8.290 0.120 0.000 0.571 97 c N 2.707 121.304 118.600 -0.005 0.000 2.413 97 c HA -0.318 4.253 4.570 0.002 0.000 0.277 97 c C 2.685 176.773 174.090 -0.004 0.000 1.265 97 c CA 2.876 59.198 56.329 -0.012 0.000 1.752 97 c CB -2.200 40.296 42.510 -0.023 0.000 1.998 97 c HN -0.179 8.066 8.230 0.025 0.000 0.489 98 E N -1.314 118.893 120.200 0.011 0.000 2.331 98 E HA -0.409 3.995 4.350 0.090 0.000 0.199 98 E C 1.843 178.661 176.600 0.362 0.000 1.008 98 E CA 3.071 59.592 56.400 0.201 0.000 0.843 98 E CB -0.396 29.476 29.700 0.287 0.000 0.761 98 E HN 0.144 8.422 8.360 -0.001 0.081 0.507 99 K N -2.898 117.584 120.400 0.137 0.000 2.325 99 K HA 0.109 4.521 4.320 0.154 0.000 0.203 99 K C 1.297 177.948 176.600 0.085 0.000 1.128 99 K CA 1.025 57.373 56.287 0.102 0.000 0.931 99 K CB 0.619 33.117 32.500 -0.003 0.000 1.125 99 K HN -0.442 7.647 8.250 0.040 0.185 0.487 100 S N 0.066 115.791 115.700 0.042 0.000 2.359 100 S HA -0.134 4.351 4.470 0.025 0.000 0.224 100 S C 0.935 175.568 174.600 0.055 0.000 1.035 100 S CA 2.329 60.549 58.200 0.032 0.000 1.018 100 S CB 0.205 63.411 63.200 0.010 0.000 0.876 100 S HN 0.072 8.282 8.310 0.010 0.105 0.448 101 T N 5.159 119.756 114.554 0.072 0.000 2.829 101 T HA 0.029 4.406 4.350 0.044 0.000 0.293 101 T C -2.156 172.625 174.700 0.136 0.000 0.970 101 T CA 0.605 62.750 62.100 0.076 0.000 1.168 101 T CB 0.329 69.212 68.868 0.025 0.000 0.911 101 T HN -0.436 7.721 8.240 0.069 0.124 0.535 102 P HA 0.054 4.536 4.420 0.104 0.000 0.275 102 P C -1.422 175.956 177.300 0.131 0.000 1.228 102 P CA -0.386 62.772 63.100 0.098 0.000 0.786 102 P CB 0.807 32.539 31.700 0.054 0.000 0.927 103 A N 1.196 124.098 122.820 0.136 0.000 2.534 103 A HA 0.302 4.699 4.320 0.128 0.000 0.300 103 A C -1.858 175.774 177.584 0.081 0.000 1.223 103 A CA -0.677 51.449 52.037 0.148 0.000 0.666 103 A CB 2.054 21.228 19.000 0.289 0.000 1.316 103 A HN 0.005 8.217 8.150 0.103 0.000 0.468 104 N N -1.681 117.062 118.700 0.072 0.000 2.671 104 N HA 0.135 4.886 4.740 0.018 0.000 0.303 104 N C -0.061 175.459 175.510 0.016 0.000 1.277 104 N CA -0.780 52.291 53.050 0.034 0.000 0.933 104 N CB 1.481 39.984 38.487 0.026 0.000 1.190 104 N HN 0.090 8.535 8.380 0.107 0.000 0.600 105 D N -3.627 116.766 120.400 -0.011 0.000 2.271 105 D HA -0.268 4.322 4.640 -0.082 0.000 0.207 105 D C -0.112 176.175 176.300 -0.022 0.000 0.983 105 D CA 2.115 56.090 54.000 -0.041 0.000 0.878 105 D CB 0.014 40.793 40.800 -0.034 0.000 0.920 105 D HN 0.240 8.605 8.370 -0.009 0.000 0.479 106 D N 0.733 121.148 120.400 0.024 0.000 2.359 106 D HA -0.173 4.492 4.640 0.041 0.000 0.273 106 D C 0.610 176.981 176.300 0.119 0.000 1.362 106 D CA 0.431 54.466 54.000 0.058 0.000 1.010 106 D CB -0.334 40.504 40.800 0.063 0.000 1.090 106 D HN -0.644 7.929 8.370 0.028 -0.186 0.521 107 K N 3.891 124.354 120.400 0.106 0.000 2.228 107 K HA -0.397 4.113 4.320 0.317 0.000 0.205 107 K C 1.608 178.399 176.600 0.318 0.000 1.045 107 K CA 2.987 59.418 56.287 0.240 0.000 0.931 107 K CB -0.535 32.051 32.500 0.143 0.000 0.727 107 K HN -0.103 8.172 8.250 0.041 0.000 0.458 108 c N -1.208 117.505 118.600 0.188 0.000 2.436 108 c HA -0.199 4.465 4.570 0.156 0.000 0.277 108 c C 2.271 176.456 174.090 0.159 0.000 1.241 108 c CA 3.937 60.359 56.329 0.155 0.000 1.721 108 c CB -1.670 40.903 42.510 0.105 0.000 2.043 108 c HN -0.327 8.115 8.230 0.138 -0.129 0.472 109 I N -0.604 120.059 120.570 0.156 0.000 2.179 109 I HA -0.428 3.798 4.170 0.094 0.000 0.242 109 I C 1.763 177.985 176.117 0.174 0.000 1.088 109 I CA 3.021 64.401 61.300 0.133 0.000 1.357 109 I CB -0.971 37.096 38.000 0.111 0.000 1.051 109 I HN -0.543 7.663 8.210 0.152 0.095 0.409 110 W N 0.517 121.831 121.300 0.023 0.000 2.301 110 W HA -0.421 4.250 4.660 0.018 0.000 0.325 110 W C 1.674 178.213 176.519 0.032 0.000 1.250 110 W CA 4.058 61.416 57.345 0.022 0.000 1.261 110 W CB -0.628 28.843 29.460 0.018 0.000 1.157 110 W HN 0.302 8.723 8.180 0.400 0.000 0.473 111 T N 0.830 115.337 114.554 -0.078 0.000 2.788 111 T HA -0.410 3.504 4.350 -0.727 0.000 0.268 111 T C 1.828 176.447 174.700 -0.135 0.000 1.044 111 T CA 4.596 66.517 62.100 -0.299 0.000 1.139 111 T CB -0.417 68.412 68.868 -0.066 0.000 0.867 111 T HN -0.183 8.232 8.240 0.291 0.000 0.454 112 L N 1.929 123.148 121.223 -0.006 0.000 2.013 112 L HA -0.343 4.039 4.340 0.070 0.000 0.212 112 L C 1.334 178.192 176.870 -0.020 0.000 1.073 112 L CA 3.639 58.496 54.840 0.027 0.000 0.753 112 L CB -0.792 41.298 42.059 0.051 0.000 0.890 112 L HN 0.130 8.386 8.230 0.044 0.000 0.432 113 G N -1.928 106.842 108.800 -0.049 0.000 2.404 113 G HA2 -0.354 3.584 3.960 -0.037 0.000 0.215 113 G HA3 -0.354 3.582 3.960 -0.041 0.000 0.215 113 G C 1.092 175.931 174.900 -0.101 0.000 1.174 113 G CA 2.088 47.153 45.100 -0.058 0.000 0.780 113 G HN -0.075 8.114 8.290 -0.032 0.081 0.537 114 V N 3.762 123.541 119.914 -0.226 0.000 2.332 114 V HA -0.512 3.509 4.120 -0.165 0.000 0.248 114 V C 2.145 178.180 176.094 -0.098 0.000 1.055 114 V CA 3.821 65.975 62.300 -0.242 0.000 1.038 114 V CB -0.169 31.342 31.823 -0.520 0.000 0.651 114 V HN 0.143 8.126 8.190 -0.343 0.000 0.450 115 A N -1.802 120.980 122.820 -0.064 0.000 1.969 115 A HA -0.355 4.034 4.320 0.114 0.000 0.218 115 A C 1.881 179.559 177.584 0.156 0.000 1.169 115 A CA 3.412 55.514 52.037 0.109 0.000 0.635 115 A CB -0.732 18.374 19.000 0.176 0.000 0.810 115 A HN 0.546 8.521 8.150 -0.114 0.107 0.445 116 T N 0.679 115.244 114.554 0.018 0.000 3.014 116 T HA -0.119 4.124 4.350 -0.177 0.000 0.263 116 T C 1.751 176.419 174.700 -0.054 0.000 1.078 116 T CA 4.596 66.650 62.100 -0.077 0.000 1.135 116 T CB 0.120 68.933 68.868 -0.093 0.000 0.895 116 T HN -0.109 8.036 8.240 -0.007 0.091 0.480 117 c N 1.841 120.443 118.600 0.003 0.000 2.436 117 c HA -0.290 4.265 4.570 -0.025 0.000 0.277 117 c C 1.546 175.687 174.090 0.085 0.000 1.241 117 c CA 2.746 59.087 56.329 0.019 0.000 1.721 117 c CB -2.158 40.368 42.510 0.026 0.000 2.043 117 c HN 0.092 8.326 8.230 0.007 0.000 0.472 118 F N 3.134 123.078 119.950 -0.010 0.000 2.120 118 F HA -0.523 4.027 4.527 0.039 0.000 0.300 118 F C 1.382 177.255 175.800 0.122 0.000 1.095 118 F CA 3.668 61.700 58.000 0.054 0.000 1.249 118 F CB 0.072 39.115 39.000 0.072 0.000 0.995 118 F HN -0.422 8.043 8.300 0.274 0.000 0.480 119 K N -0.675 119.862 120.400 0.229 0.000 2.015 119 K HA -0.596 4.000 4.320 0.460 0.000 0.220 119 K C 1.702 178.305 176.600 0.004 0.000 1.055 119 K CA 3.974 60.326 56.287 0.109 0.000 0.951 119 K CB -0.305 31.933 32.500 -0.437 0.000 0.725 119 K HN 0.406 8.731 8.250 0.306 0.109 0.449 120 A N -2.109 120.615 122.820 -0.160 0.000 1.978 120 A HA -0.266 3.836 4.320 -0.363 0.000 0.220 120 A C 2.277 179.816 177.584 -0.075 0.000 1.170 120 A CA 3.115 55.037 52.037 -0.191 0.000 0.636 120 A CB -0.990 17.908 19.000 -0.170 0.000 0.810 120 A HN -0.251 7.810 8.150 -0.148 0.000 0.448 121 E N -1.275 118.865 120.200 -0.099 0.000 2.047 121 E HA -0.282 3.978 4.350 -0.150 0.000 0.191 121 E C 2.496 178.956 176.600 -0.233 0.000 0.987 121 E CA 2.699 58.997 56.400 -0.171 0.000 0.799 121 E CB -0.756 28.826 29.700 -0.197 0.000 0.752 121 E HN -0.742 7.554 8.360 -0.092 0.008 0.449 122 I N -0.238 120.226 120.570 -0.176 0.000 2.208 122 I HA -0.494 3.483 4.170 -0.322 0.000 0.245 122 I C 2.183 178.341 176.117 0.068 0.000 1.097 122 I CA 2.677 63.941 61.300 -0.060 0.000 1.363 122 I CB -1.896 36.262 38.000 0.262 0.000 1.051 122 I HN -0.035 7.990 8.210 -0.186 0.073 0.413 123 H N -1.025 118.088 119.070 0.070 0.000 2.353 123 H HA -0.381 4.254 4.556 0.131 0.000 0.300 123 H C 2.895 178.190 175.328 -0.056 0.000 1.090 123 H CA 3.452 59.542 56.048 0.070 0.000 1.327 123 H CB 0.059 29.877 29.762 0.094 0.000 1.383 123 H HN 0.115 8.711 8.280 0.527 0.000 0.508 124 K N 1.362 121.765 120.400 0.005 0.000 2.063 124 K HA -0.251 4.043 4.320 -0.043 0.000 0.208 124 K C 1.370 177.855 176.600 -0.192 0.000 1.048 124 K CA 2.778 59.011 56.287 -0.089 0.000 0.928 124 K CB -0.330 32.103 32.500 -0.113 0.000 0.713 124 K HN -0.267 7.882 8.250 -0.008 0.097 0.442 125 L N -3.605 117.384 121.223 -0.390 0.000 2.465 125 L HA -0.153 3.868 4.340 -0.532 0.000 0.224 125 L C -0.803 175.773 176.870 -0.490 0.000 1.145 125 L CA 0.449 54.850 54.840 -0.731 0.000 0.834 125 L CB 0.055 41.100 42.059 -1.690 0.000 0.944 125 L HN 0.067 7.961 8.230 -0.378 0.109 0.451 126 N N -4.213 114.375 118.700 -0.188 0.000 2.776 126 N HA -0.392 4.521 4.740 -0.009 -0.179 0.250 126 N C -0.760 174.849 175.510 0.166 0.000 1.112 126 N CA 1.228 54.281 53.050 0.005 0.000 0.733 126 N CB -1.402 37.108 38.487 0.038 0.000 1.097 126 N HN -0.480 7.598 8.380 -0.167 0.202 0.558 127 W N -1.474 119.740 121.300 -0.143 0.000 3.040 127 W HA 0.016 4.554 4.660 -0.204 0.000 0.444 127 W C -0.841 175.422 176.519 -0.426 0.000 0.793 127 W CA -2.422 54.785 57.345 -0.230 0.000 2.104 127 W CB -1.583 27.763 29.460 -0.190 0.000 1.060 127 W HN -0.166 7.999 8.180 0.010 0.020 0.842 128 A N 0.000 122.702 122.820 -0.196 0.000 2.254 128 A HA 0.000 4.170 4.320 -0.250 0.000 0.244 128 A CA 0.000 51.838 52.037 -0.332 0.000 0.836 128 A CB 0.000 18.501 19.000 -0.832 0.000 0.831 128 A HN 0.000 7.974 8.150 -0.059 0.140 0.486