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 2gqb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSIFGKIMSA IFGDSAAASP GGAQAPATTG AAGTAPTAPQ PTAAPSIDVA DATA SEQUENCE PILDKAVKAK GEKLEWRTSI VDLMKALDID SSLSARKELA KELGYSGDMN DATA SEQUENCE DSASMNIWLH KQVMSKLVAN GGKLPPEIKH 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 4.431 4.480 -0.081 0.000 0.227 1 M C 0.000 176.214 176.300 -0.144 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.087 0.000 0.988 1 M CB 0.000 32.548 32.600 -0.086 0.000 1.302 2 S N -0.701 114.835 115.700 -0.272 0.000 2.622 2 S HA 0.409 4.608 4.470 -0.451 0.000 0.283 2 S C 0.507 174.719 174.600 -0.648 0.000 1.197 2 S CA -1.400 56.442 58.200 -0.596 0.000 1.146 2 S CB 0.075 62.745 63.200 -0.883 0.000 1.007 2 S HN 0.149 8.314 8.310 -0.242 0.000 0.478 3 I N 4.268 124.619 120.570 -0.366 0.000 2.454 3 I HA -0.414 3.669 4.170 -0.145 0.000 0.254 3 I C 1.107 177.148 176.117 -0.126 0.000 1.156 3 I CA 2.703 63.903 61.300 -0.167 0.000 1.433 3 I CB -0.102 37.886 38.000 -0.021 0.000 1.082 3 I HN 0.235 8.298 8.210 -0.245 0.000 0.432 4 F N -3.334 116.630 119.950 0.023 0.000 2.333 4 F HA -0.197 4.345 4.527 0.024 0.000 0.300 4 F C 1.000 176.812 175.800 0.020 0.000 1.083 4 F CA 1.482 59.493 58.000 0.019 0.000 1.395 4 F CB -1.588 37.414 39.000 0.003 0.000 1.056 4 F HN -0.348 7.707 8.300 -0.376 0.019 0.529 5 G N -3.285 105.341 108.800 -0.289 0.000 2.986 5 G HA2 0.025 4.011 3.960 0.042 0.000 0.213 5 G HA3 0.025 3.859 3.960 -0.210 0.000 0.213 5 G C -0.182 174.663 174.900 -0.091 0.000 1.156 5 G CA 0.039 45.066 45.100 -0.122 0.000 0.763 5 G HN -0.012 7.627 8.290 -0.833 0.151 0.547 6 K N -0.088 120.246 120.400 -0.111 0.000 2.166 6 K HA -0.035 4.251 4.320 -0.057 0.000 0.201 6 K C 1.776 178.370 176.600 -0.009 0.000 1.052 6 K CA 2.024 58.274 56.287 -0.062 0.000 0.969 6 K CB 0.848 33.302 32.500 -0.077 0.000 0.761 6 K HN -0.628 7.313 8.250 -0.165 0.211 0.459 7 I N -4.639 115.940 120.570 0.014 0.000 2.500 7 I HA -0.139 4.039 4.170 0.015 0.000 0.252 7 I C 0.650 176.807 176.117 0.067 0.000 1.142 7 I CA 3.041 64.361 61.300 0.033 0.000 1.451 7 I CB 0.056 38.081 38.000 0.041 0.000 1.093 7 I HN 0.143 8.357 8.210 0.008 0.000 0.430 8 M N -1.735 117.943 119.600 0.129 0.000 2.460 8 M HA -0.141 4.524 4.480 0.308 0.000 0.263 8 M C 1.685 178.141 176.300 0.260 0.000 1.071 8 M CA 2.274 57.745 55.300 0.285 0.000 1.096 8 M CB -1.158 31.634 32.600 0.320 0.000 1.408 8 M HN -0.455 7.900 8.290 0.107 0.000 0.463 9 S N -0.352 115.418 115.700 0.117 0.000 2.515 9 S HA -0.194 4.334 4.470 0.097 0.000 0.231 9 S C 0.784 175.422 174.600 0.065 0.000 0.987 9 S CA 2.410 60.658 58.200 0.079 0.000 0.936 9 S CB -0.539 62.678 63.200 0.029 0.000 0.766 9 S HN -0.348 7.957 8.310 0.077 0.050 0.528 10 A N 0.620 123.469 122.820 0.048 0.000 1.963 10 A HA 0.112 4.436 4.320 0.007 0.000 0.207 10 A C 2.271 179.838 177.584 -0.028 0.000 1.243 10 A CA 1.653 53.693 52.037 0.005 0.000 0.728 10 A CB 0.188 19.178 19.000 -0.017 0.000 0.895 10 A HN -0.548 7.470 8.150 0.056 0.165 0.467 11 I N -0.736 119.805 120.570 -0.049 0.000 2.179 11 I HA -0.461 3.571 4.170 -0.231 0.000 0.242 11 I C 1.168 177.104 176.117 -0.303 0.000 1.088 11 I CA 3.791 64.958 61.300 -0.221 0.000 1.357 11 I CB 0.329 38.139 38.000 -0.317 0.000 1.051 11 I HN -0.687 7.525 8.210 0.004 0.000 0.409 12 F N -2.584 117.343 119.950 -0.037 0.000 2.663 12 F HA 0.063 4.572 4.527 -0.029 0.000 0.299 12 F C 0.456 176.242 175.800 -0.024 0.000 1.143 12 F CA 0.303 58.286 58.000 -0.027 0.000 1.387 12 F CB -0.296 38.693 39.000 -0.018 0.000 1.019 12 F HN -0.038 8.308 8.300 0.263 0.112 0.523 13 G N -0.726 108.122 108.800 0.080 0.000 4.331 13 G HA2 0.123 4.121 3.960 0.063 0.000 0.299 13 G HA3 0.123 4.245 3.960 0.044 -0.135 0.299 13 G C -1.941 172.964 174.900 0.008 0.000 1.158 13 G CA -0.529 44.600 45.100 0.049 0.000 0.916 13 G HN -0.658 7.427 8.290 0.024 0.219 0.553 14 D N 0.380 120.774 120.400 -0.011 0.000 2.344 14 D HA -0.093 4.530 4.640 -0.028 0.000 0.253 14 D C -0.131 176.163 176.300 -0.010 0.000 1.255 14 D CA 0.569 54.554 54.000 -0.025 0.000 0.894 14 D CB -0.072 40.699 40.800 -0.048 0.000 1.067 14 D HN -0.169 8.134 8.370 -0.011 0.060 0.492 15 S N 6.356 122.052 115.700 -0.008 0.000 2.900 15 S HA 0.134 4.603 4.470 -0.002 0.000 0.253 15 S C -0.194 174.402 174.600 -0.006 0.000 1.029 15 S CA -0.145 58.053 58.200 -0.003 0.000 1.096 15 S CB 0.767 63.968 63.200 0.002 0.000 1.067 15 S HN 0.142 8.446 8.310 -0.010 0.000 0.610 16 A N 1.015 123.829 122.820 -0.011 0.000 2.278 16 A HA 0.054 4.369 4.320 -0.008 0.000 0.212 16 A C -0.565 177.013 177.584 -0.010 0.000 1.213 16 A CA 0.035 52.066 52.037 -0.010 0.000 0.840 16 A CB -0.234 18.758 19.000 -0.013 0.000 0.866 16 A HN -0.095 8.046 8.150 -0.014 0.000 0.489 17 A N -4.443 118.371 122.820 -0.010 0.000 2.872 17 A HA -0.365 3.950 4.320 -0.009 0.000 0.273 17 A C -1.058 176.519 177.584 -0.012 0.000 1.442 17 A CA 0.492 52.523 52.037 -0.009 0.000 0.801 17 A CB -2.528 16.468 19.000 -0.006 0.000 1.031 17 A HN -0.039 7.998 8.150 -0.010 0.107 0.582 18 A N -3.298 119.512 122.820 -0.017 0.000 1.922 18 A HA -0.057 4.254 4.320 -0.015 0.000 0.216 18 A C -0.689 176.881 177.584 -0.022 0.000 1.370 18 A CA 0.490 52.515 52.037 -0.020 0.000 0.627 18 A CB 1.006 19.990 19.000 -0.025 0.000 1.060 18 A HN -0.188 8.052 8.150 -0.019 -0.102 0.487 19 S N -3.383 112.298 115.700 -0.032 0.000 3.678 19 S HA -0.246 4.195 4.470 -0.048 0.000 0.657 19 S C -2.195 172.385 174.600 -0.032 0.000 2.117 19 S CA 0.847 59.026 58.200 -0.035 0.000 2.262 19 S CB -1.715 61.470 63.200 -0.024 0.000 0.326 19 S HN -0.609 7.996 8.310 -0.037 -0.317 1.652 20 P HA -0.096 4.312 4.420 -0.019 0.000 0.268 20 P C -0.465 176.829 177.300 -0.011 0.000 1.282 20 P CA 0.254 63.342 63.100 -0.020 0.000 0.880 20 P CB -0.709 30.980 31.700 -0.019 0.000 0.971 21 G N 4.557 113.352 108.800 -0.008 0.000 2.225 21 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.264 21 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.264 21 G C -0.030 174.867 174.900 -0.005 0.000 1.060 21 G CA 0.020 45.118 45.100 -0.004 0.000 0.833 21 G HN 0.113 8.397 8.290 -0.010 0.000 0.498 22 G N -1.572 107.223 108.800 -0.008 0.000 2.848 22 G HA2 0.034 3.991 3.960 -0.005 0.000 0.213 22 G HA3 0.034 4.053 3.960 -0.009 -0.064 0.213 22 G C -0.672 174.224 174.900 -0.007 0.000 1.101 22 G CA -0.224 44.872 45.100 -0.007 0.000 0.778 22 G HN -0.260 8.023 8.290 -0.011 0.000 0.536 23 A N 1.483 124.298 122.820 -0.007 0.000 2.488 23 A HA 0.058 4.374 4.320 -0.007 0.000 0.249 23 A C -0.449 177.133 177.584 -0.004 0.000 1.083 23 A CA 0.416 52.449 52.037 -0.006 0.000 0.768 23 A CB 0.474 19.469 19.000 -0.007 0.000 1.017 23 A HN -0.417 7.728 8.150 -0.008 0.000 0.496 24 Q N 0.605 120.403 119.800 -0.003 0.000 2.333 24 Q HA 0.307 4.646 4.340 -0.002 0.000 0.266 24 Q C -1.230 174.769 176.000 -0.002 0.000 1.053 24 Q CA -1.137 54.665 55.803 -0.002 0.000 0.890 24 Q CB 1.232 29.969 28.738 -0.002 0.000 1.337 24 Q HN -0.129 8.139 8.270 -0.004 0.000 0.474 25 A N 0.624 123.443 122.820 -0.001 0.000 2.292 25 A HA 0.597 4.917 4.320 -0.001 0.000 0.319 25 A C -2.205 175.379 177.584 -0.001 0.000 1.206 25 A CA -1.541 50.495 52.037 -0.001 0.000 0.835 25 A CB -0.313 18.686 19.000 -0.000 0.000 1.164 25 A HN 0.487 8.637 8.150 -0.001 0.000 0.505 26 P HA 0.447 4.867 4.420 -0.001 0.000 0.269 26 P C -1.108 176.192 177.300 -0.000 0.000 1.215 26 P CA 0.224 63.323 63.100 -0.001 0.000 0.780 26 P CB 1.153 32.852 31.700 -0.001 0.000 0.898 27 A N 1.292 124.112 122.820 -0.000 0.000 2.498 27 A HA 0.220 4.540 4.320 -0.000 0.000 0.298 27 A C -0.846 176.738 177.584 -0.000 0.000 1.075 27 A CA -0.425 51.612 52.037 -0.000 0.000 0.714 27 A CB 1.670 20.669 19.000 -0.000 0.000 1.299 27 A HN -0.090 8.060 8.150 -0.000 0.000 0.407 28 T N 0.443 114.996 114.554 -0.000 0.000 2.918 28 T HA 0.044 4.394 4.350 -0.000 0.000 0.302 28 T C -0.589 174.111 174.700 -0.000 0.000 1.045 28 T CA 0.755 62.855 62.100 -0.000 0.000 1.114 28 T CB 0.452 69.320 68.868 0.000 0.000 0.965 28 T HN -0.206 8.034 8.240 0.000 0.000 0.540 29 T N 2.937 117.491 114.554 -0.000 0.000 2.768 29 T HA 0.185 4.535 4.350 -0.000 0.000 0.268 29 T C 0.326 175.026 174.700 -0.000 0.000 0.969 29 T CA -1.438 60.662 62.100 -0.000 0.000 1.008 29 T CB 1.344 70.212 68.868 -0.000 0.000 1.371 29 T HN -0.211 8.029 8.240 -0.000 0.000 0.587 30 G N 1.075 109.875 108.800 -0.000 0.000 2.134 30 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.225 30 G HA3 -0.148 3.812 3.960 0.000 0.000 0.225 30 G C -0.750 174.150 174.900 0.000 0.000 1.944 30 G CA 0.102 45.202 45.100 -0.000 0.000 1.512 30 G HN 0.328 8.618 8.290 -0.000 0.000 0.493 31 A N 2.777 125.597 122.820 0.000 0.000 2.178 31 A HA 0.134 4.454 4.320 0.000 0.000 0.211 31 A C 0.310 177.895 177.584 0.000 0.000 1.157 31 A CA 0.341 52.379 52.037 0.000 0.000 0.780 31 A CB 0.358 19.358 19.000 0.000 0.000 0.828 31 A HN 0.381 8.531 8.150 0.000 0.000 0.476 32 A N 0.099 122.919 122.820 0.000 0.000 2.666 32 A HA -0.001 4.319 4.320 0.000 0.000 0.301 32 A C -0.342 177.242 177.584 0.000 0.000 1.470 32 A CA -0.226 51.811 52.037 0.000 0.000 1.159 32 A CB -1.099 17.901 19.000 0.000 0.000 1.116 32 A HN -0.069 8.029 8.150 0.000 0.052 0.548 33 G N 0.695 109.495 108.800 0.000 0.000 3.342 33 G HA2 0.185 4.145 3.960 0.000 0.000 0.252 33 G HA3 0.185 4.145 3.960 0.000 0.000 0.252 33 G C -0.465 174.435 174.900 0.000 0.000 1.011 33 G CA 0.077 45.177 45.100 0.000 0.000 0.869 33 G HN -0.277 8.013 8.290 0.000 0.000 0.514 34 T N 0.615 115.169 114.554 0.000 0.000 2.987 34 T HA 0.111 4.461 4.350 0.000 0.000 0.288 34 T C -0.711 173.989 174.700 0.000 0.000 0.981 34 T CA 0.056 62.157 62.100 0.000 0.000 1.031 34 T CB -0.970 67.898 68.868 0.000 0.000 0.976 34 T HN -0.288 7.952 8.240 0.000 0.000 0.612 35 A N 6.401 129.221 122.820 0.000 0.000 2.573 35 A HA 0.245 4.566 4.320 0.000 0.000 0.299 35 A C -2.849 174.735 177.584 0.000 0.000 1.060 35 A CA -0.999 51.038 52.037 0.000 0.000 0.736 35 A CB 0.256 19.256 19.000 0.000 0.000 1.280 35 A HN -0.085 8.065 8.150 0.000 0.000 0.401 36 P HA 0.099 4.519 4.420 0.000 0.000 0.269 36 P C -1.174 176.126 177.300 0.000 0.000 1.209 36 P CA -0.119 62.981 63.100 0.000 0.000 0.776 36 P CB 0.429 32.129 31.700 0.000 0.000 0.876 37 T N -0.061 114.494 114.554 0.000 0.000 3.331 37 T HA 0.204 4.554 4.350 0.000 0.000 0.381 37 T C -0.991 173.709 174.700 0.000 0.000 1.656 37 T CA -0.456 61.644 62.100 0.000 0.000 1.453 37 T CB -0.146 68.722 68.868 0.000 0.000 1.066 37 T HN -0.000 8.240 8.240 0.000 0.000 0.655 38 A N 4.842 127.662 122.820 0.000 0.000 3.030 38 A HA 0.325 4.646 4.320 0.001 0.000 0.335 38 A C -2.578 175.006 177.584 0.001 0.000 1.089 38 A CA -1.620 50.417 52.037 0.001 0.000 0.807 38 A CB 0.095 19.096 19.000 0.001 0.000 1.099 38 A HN 0.142 8.292 8.150 0.000 0.000 0.474 39 P HA 0.202 4.622 4.420 0.000 0.000 0.273 39 P C -1.016 176.285 177.300 0.001 0.000 1.428 39 P CA -0.532 62.568 63.100 0.001 0.000 0.995 39 P CB -0.553 31.147 31.700 0.000 0.000 1.286 40 Q N 5.557 125.358 119.800 0.001 0.000 2.279 40 Q HA 0.274 4.615 4.340 0.001 0.000 0.256 40 Q C -1.366 174.635 176.000 0.002 0.000 0.937 40 Q CA -2.363 53.441 55.803 0.001 0.000 0.933 40 Q CB -0.814 27.925 28.738 0.002 0.000 1.189 40 Q HN -0.008 8.262 8.270 0.001 0.000 0.417 41 P HA -0.100 4.321 4.420 0.002 0.000 0.266 41 P C -0.839 176.463 177.300 0.003 0.000 1.195 41 P CA -0.030 63.071 63.100 0.002 0.000 0.768 41 P CB 0.305 32.007 31.700 0.003 0.000 0.838 42 T N 5.428 119.983 114.554 0.002 0.000 2.762 42 T HA 0.087 4.438 4.350 0.003 0.000 0.303 42 T C -0.735 173.967 174.700 0.004 0.000 0.977 42 T CA -0.035 62.066 62.100 0.002 0.000 0.961 42 T CB -0.033 68.835 68.868 0.001 0.000 0.944 42 T HN 0.036 8.277 8.240 0.002 0.000 0.481 43 A N 6.854 129.678 122.820 0.006 0.000 2.313 43 A HA 0.168 4.494 4.320 0.010 0.000 0.261 43 A C -1.114 176.476 177.584 0.010 0.000 1.090 43 A CA -0.294 51.748 52.037 0.009 0.000 0.807 43 A CB 0.609 19.615 19.000 0.009 0.000 1.055 43 A HN 0.518 8.671 8.150 0.005 0.000 0.492 44 A N 1.170 123.999 122.820 0.015 0.000 2.872 44 A HA 0.245 4.573 4.320 0.013 0.000 0.305 44 A C -1.453 176.149 177.584 0.030 0.000 1.171 44 A CA -0.774 51.274 52.037 0.017 0.000 0.782 44 A CB 0.523 19.530 19.000 0.012 0.000 1.329 44 A HN 0.005 8.166 8.150 0.018 0.000 0.432 45 P HA 0.029 4.474 4.420 0.040 0.000 0.231 45 P C -0.814 176.514 177.300 0.047 0.000 1.168 45 P CA 0.331 63.453 63.100 0.036 0.000 0.779 45 P CB 0.526 32.240 31.700 0.025 0.000 0.844 46 S N -0.605 115.117 115.700 0.037 0.000 2.454 46 S HA 0.082 4.706 4.470 0.056 -0.120 0.306 46 S C -0.819 173.794 174.600 0.021 0.000 1.100 46 S CA -1.211 57.012 58.200 0.037 0.000 1.087 46 S CB 1.645 64.859 63.200 0.023 0.000 1.019 46 S HN -0.742 7.537 8.310 0.027 0.048 0.480 47 I N 6.939 127.520 120.570 0.018 0.000 2.347 47 I HA 0.104 4.232 4.170 -0.069 0.000 0.283 47 I C -1.653 174.388 176.117 -0.125 0.000 1.058 47 I CA -2.427 58.827 61.300 -0.076 0.000 1.202 47 I CB -0.313 37.586 38.000 -0.169 0.000 1.386 47 I HN 0.731 8.974 8.210 0.055 0.000 0.475 48 D N 8.528 128.870 120.400 -0.097 0.000 2.348 48 D HA -0.083 4.668 4.640 -0.053 -0.142 0.259 48 D C 0.442 176.658 176.300 -0.141 0.000 1.296 48 D CA 1.081 55.033 54.000 -0.080 0.000 0.931 48 D CB -0.311 40.464 40.800 -0.041 0.000 1.067 48 D HN 0.337 8.660 8.370 -0.078 0.000 0.503 49 V N 5.045 124.857 119.914 -0.169 0.000 2.871 49 V HA -0.268 3.647 4.120 -0.341 0.000 0.256 49 V C 1.010 176.911 176.094 -0.320 0.000 1.082 49 V CA 2.099 64.226 62.300 -0.289 0.000 1.105 49 V CB -0.096 31.544 31.823 -0.306 0.000 0.713 49 V HN 0.506 8.628 8.190 -0.112 0.000 0.473 50 A N 0.573 123.327 122.820 -0.110 0.000 1.851 50 A HA -0.128 4.264 4.320 0.119 0.000 0.216 50 A C -1.695 175.880 177.584 -0.015 0.000 1.195 50 A CA 4.899 56.970 52.037 0.057 0.000 0.622 50 A CB -2.559 16.564 19.000 0.205 0.000 0.831 50 A HN 0.096 8.292 8.150 -0.039 -0.070 0.444 51 P HA 0.037 4.457 4.420 0.001 0.000 0.256 51 P C -0.786 176.457 177.300 -0.094 0.000 1.335 51 P CA 0.925 64.004 63.100 -0.036 0.000 0.808 51 P CB -0.601 31.084 31.700 -0.024 0.000 1.305 52 I N -3.678 116.785 120.570 -0.179 0.000 3.136 52 I HA -0.101 3.976 4.170 -0.156 0.000 0.262 52 I C 0.806 176.760 176.117 -0.272 0.000 1.132 52 I CA 1.443 62.612 61.300 -0.217 0.000 1.450 52 I CB 1.242 39.080 38.000 -0.270 0.000 1.315 52 I HN -0.712 7.130 8.210 -0.217 0.238 0.460 53 L N 0.101 121.034 121.223 -0.484 0.000 2.131 53 L HA -0.379 3.703 4.340 -0.430 0.000 0.206 53 L C 1.913 178.569 176.870 -0.357 0.000 1.087 53 L CA 3.393 57.845 54.840 -0.647 0.000 0.767 53 L CB -0.488 40.685 42.059 -1.477 0.000 0.917 53 L HN 0.246 8.128 8.230 -0.579 0.000 0.441 54 D N -1.521 118.809 120.400 -0.116 0.000 2.182 54 D HA -0.316 4.586 4.640 0.436 0.000 0.201 54 D C 2.220 178.569 176.300 0.081 0.000 0.986 54 D CA 3.634 57.761 54.000 0.212 0.000 0.847 54 D CB -0.474 40.482 40.800 0.261 0.000 0.942 54 D HN -0.141 8.110 8.370 -0.197 0.000 0.467 55 K N -2.133 118.265 120.400 -0.003 0.000 2.128 55 K HA 0.016 4.346 4.320 0.017 0.000 0.202 55 K C 2.038 178.627 176.600 -0.019 0.000 1.050 55 K CA 1.415 57.698 56.287 -0.007 0.000 0.966 55 K CB -0.525 31.961 32.500 -0.024 0.000 0.759 55 K HN -0.212 7.977 8.250 -0.053 0.029 0.454 56 A N 0.732 123.518 122.820 -0.057 0.000 1.933 56 A HA -0.266 4.030 4.320 -0.041 0.000 0.218 56 A C 1.976 179.549 177.584 -0.018 0.000 1.175 56 A CA 3.045 55.050 52.037 -0.054 0.000 0.628 56 A CB -0.835 18.107 19.000 -0.098 0.000 0.814 56 A HN -0.019 8.009 8.150 -0.096 0.064 0.444 57 V N -2.019 117.898 119.914 0.005 0.000 2.287 57 V HA -0.582 3.568 4.120 0.050 0.000 0.248 57 V C 1.556 177.679 176.094 0.047 0.000 1.053 57 V CA 4.488 66.822 62.300 0.057 0.000 1.027 57 V CB 0.031 31.942 31.823 0.147 0.000 0.646 57 V HN 0.343 8.406 8.190 -0.013 0.118 0.447 58 K N -3.974 116.452 120.400 0.043 0.000 2.418 58 K HA -0.103 4.238 4.320 0.035 0.000 0.195 58 K C 1.074 177.685 176.600 0.019 0.000 1.035 58 K CA 1.761 58.067 56.287 0.033 0.000 1.003 58 K CB -0.757 31.765 32.500 0.035 0.000 0.793 58 K HN -0.566 7.711 8.250 0.045 0.000 0.494 59 A N 0.494 123.321 122.820 0.011 0.000 1.970 59 A HA -0.084 4.239 4.320 0.004 0.000 0.216 59 A C 1.417 179.004 177.584 0.006 0.000 1.170 59 A CA 2.071 54.110 52.037 0.003 0.000 0.645 59 A CB -0.699 18.297 19.000 -0.006 0.000 0.816 59 A HN -0.281 7.721 8.150 0.010 0.154 0.447 60 K N -1.716 118.689 120.400 0.009 0.000 2.026 60 K HA -0.218 4.107 4.320 0.008 0.000 0.208 60 K C 1.102 177.711 176.600 0.014 0.000 1.048 60 K CA 1.434 57.728 56.287 0.012 0.000 0.929 60 K CB 0.460 32.972 32.500 0.019 0.000 0.713 60 K HN -0.350 7.810 8.250 0.011 0.096 0.439 61 G N -2.972 105.839 108.800 0.018 0.000 3.709 61 G HA2 -0.197 3.771 3.960 0.014 0.000 0.196 61 G HA3 -0.197 3.771 3.960 0.014 0.000 0.196 61 G C -1.558 173.354 174.900 0.019 0.000 1.177 61 G CA -0.147 44.963 45.100 0.016 0.000 0.906 61 G HN -0.545 7.758 8.290 0.021 0.000 0.416 62 E N 1.000 121.215 120.200 0.024 0.000 2.212 62 E HA 0.126 4.489 4.350 0.021 0.000 0.270 62 E C -1.290 175.330 176.600 0.034 0.000 0.956 62 E CA -1.775 54.640 56.400 0.025 0.000 0.825 62 E CB 1.434 31.147 29.700 0.023 0.000 1.167 62 E HN -0.158 8.217 8.360 0.025 0.000 0.400 63 K N 0.951 121.369 120.400 0.031 0.000 2.312 63 K HA -0.025 4.326 4.320 0.050 0.000 0.287 63 K C -0.983 175.641 176.600 0.040 0.000 1.062 63 K CA -0.221 56.089 56.287 0.038 0.000 0.934 63 K CB -0.386 32.130 32.500 0.026 0.000 1.027 63 K HN 0.090 8.354 8.250 0.024 0.000 0.478 64 L N 3.483 124.745 121.223 0.064 0.000 2.256 64 L HA 0.254 4.618 4.340 0.039 0.000 0.261 64 L C -0.713 176.191 176.870 0.057 0.000 1.022 64 L CA -1.715 53.165 54.840 0.066 0.000 0.828 64 L CB 3.050 45.169 42.059 0.099 0.000 1.374 64 L HN 0.255 8.537 8.230 0.086 0.000 0.436 65 E N 0.511 120.723 120.200 0.020 0.000 2.489 65 E HA 0.371 4.636 4.350 -0.141 0.000 0.232 65 E C -0.284 176.281 176.600 -0.059 0.000 0.990 65 E CA -1.673 54.678 56.400 -0.083 0.000 0.768 65 E CB 0.020 29.646 29.700 -0.123 0.000 1.270 65 E HN 0.504 9.316 8.360 0.027 -0.436 0.423 66 W N 2.912 124.215 121.300 0.004 0.000 2.595 66 W HA 0.070 4.922 4.660 0.039 -0.169 0.257 66 W C 0.619 177.185 176.519 0.078 0.000 1.267 66 W CA 1.682 59.052 57.345 0.042 0.000 1.300 66 W CB -0.396 29.096 29.460 0.052 0.000 1.120 66 W HN 0.311 8.521 8.180 0.051 0.000 0.618 67 R N -2.298 117.824 120.500 -0.631 0.000 2.148 67 R HA -0.321 3.618 4.340 -0.668 0.000 0.227 67 R C 0.769 176.920 176.300 -0.249 0.000 1.103 67 R CA 3.492 59.226 56.100 -0.610 0.000 0.983 67 R CB -0.093 29.770 30.300 -0.728 0.000 0.874 67 R HN 0.131 7.847 8.270 -0.820 0.062 0.451 68 T N -6.800 107.549 114.554 -0.342 0.000 3.028 68 T HA 0.086 4.148 4.350 -0.480 0.000 0.250 68 T C -0.073 174.185 174.700 -0.735 0.000 0.979 68 T CA 0.168 61.983 62.100 -0.475 0.000 1.004 68 T CB 1.970 70.680 68.868 -0.264 0.000 1.120 68 T HN -0.696 7.335 8.240 -0.303 0.028 0.482 69 S N 3.547 119.014 115.700 -0.388 0.000 2.475 69 S HA 0.151 4.670 4.470 -0.231 -0.188 0.281 69 S C -0.501 174.062 174.600 -0.062 0.000 1.198 69 S CA -0.071 58.001 58.200 -0.212 0.000 1.063 69 S CB 1.345 64.501 63.200 -0.074 0.000 0.972 69 S HN -0.277 7.879 8.310 -0.257 0.000 0.486 70 I N 6.395 126.993 120.570 0.047 0.000 2.500 70 I HA -0.118 4.328 4.170 0.460 0.000 0.252 70 I C 0.506 176.725 176.117 0.169 0.000 1.142 70 I CA 0.494 61.950 61.300 0.261 0.000 1.451 70 I CB 0.450 38.613 38.000 0.271 0.000 1.093 70 I HN 0.611 9.165 8.210 -0.013 -0.352 0.430 71 V N -0.990 118.990 119.914 0.110 0.000 2.626 71 V HA -0.426 3.754 4.120 0.100 0.000 0.252 71 V C 1.291 177.439 176.094 0.090 0.000 1.067 71 V CA 4.651 67.006 62.300 0.093 0.000 1.081 71 V CB -0.796 31.068 31.823 0.069 0.000 0.686 71 V HN -0.274 7.966 8.190 0.084 0.000 0.468 72 D N -0.066 120.392 120.400 0.096 0.000 2.103 72 D HA -0.181 4.509 4.640 0.082 0.000 0.199 72 D C 2.025 178.407 176.300 0.138 0.000 0.978 72 D CA 3.414 57.477 54.000 0.106 0.000 0.829 72 D CB -0.432 40.431 40.800 0.105 0.000 0.981 72 D HN 0.082 8.474 8.370 0.089 0.032 0.464 73 L N -4.218 117.116 121.223 0.186 0.000 2.217 73 L HA -0.102 4.320 4.340 0.138 0.000 0.211 73 L C 1.598 178.521 176.870 0.088 0.000 1.107 73 L CA 2.974 57.909 54.840 0.157 0.000 0.783 73 L CB -1.016 41.170 42.059 0.212 0.000 0.919 73 L HN -1.018 7.339 8.230 0.212 0.000 0.442 74 M N 0.792 120.451 119.600 0.099 0.000 2.077 74 M HA -0.460 4.059 4.480 0.064 0.000 0.261 74 M C 1.748 178.079 176.300 0.052 0.000 1.070 74 M CA 3.942 59.286 55.300 0.073 0.000 1.125 74 M CB 0.184 32.835 32.600 0.085 0.000 1.339 74 M HN -0.573 7.773 8.290 0.123 0.018 0.409 75 K N -2.516 117.917 120.400 0.056 0.000 2.209 75 K HA -0.214 4.281 4.320 0.035 -0.153 0.204 75 K C 2.160 178.780 176.600 0.033 0.000 1.048 75 K CA 2.680 58.992 56.287 0.042 0.000 0.940 75 K CB -0.564 31.963 32.500 0.044 0.000 0.729 75 K HN -0.156 8.135 8.250 0.069 0.000 0.451 76 A N -0.164 122.679 122.820 0.038 0.000 1.902 76 A HA -0.201 4.134 4.320 0.026 0.000 0.217 76 A C 1.287 178.870 177.584 -0.000 0.000 1.181 76 A CA 2.611 54.661 52.037 0.022 0.000 0.623 76 A CB -0.400 18.614 19.000 0.024 0.000 0.818 76 A HN -0.495 7.563 8.150 0.053 0.125 0.443 77 L N -5.919 115.301 121.223 -0.005 0.000 2.622 77 L HA -0.065 4.261 4.340 -0.024 0.000 0.233 77 L C 0.070 176.938 176.870 -0.003 0.000 1.156 77 L CA 0.191 55.023 54.840 -0.013 0.000 0.866 77 L CB -2.067 39.985 42.059 -0.013 0.000 0.980 77 L HN -0.759 7.473 8.230 0.004 0.000 0.448 78 D N -1.865 118.539 120.400 0.006 0.000 3.293 78 D HA -0.333 4.463 4.640 0.012 -0.148 0.252 78 D C -1.517 174.789 176.300 0.009 0.000 1.073 78 D CA 0.915 54.920 54.000 0.008 0.000 0.957 78 D CB -0.868 39.933 40.800 0.003 0.000 0.987 78 D HN -0.319 7.897 8.370 0.011 0.161 0.422 79 I N -0.673 119.906 120.570 0.015 0.000 2.562 79 I HA 0.169 4.345 4.170 0.009 0.000 0.301 79 I C 1.257 177.386 176.117 0.019 0.000 1.003 79 I CA -2.226 59.083 61.300 0.016 0.000 1.127 79 I CB 1.869 39.882 38.000 0.022 0.000 1.304 79 I HN -0.592 7.630 8.210 0.021 0.000 0.446 80 D N 6.544 126.954 120.400 0.016 0.000 2.154 80 D HA -0.352 4.297 4.640 0.014 0.000 0.190 80 D C 0.094 176.409 176.300 0.024 0.000 1.003 80 D CA 3.560 57.570 54.000 0.017 0.000 0.849 80 D CB 0.089 40.898 40.800 0.014 0.000 0.942 80 D HN 0.578 8.954 8.370 0.011 0.000 0.446 81 S N -6.476 109.243 115.700 0.032 0.000 2.981 81 S HA -0.393 4.107 4.470 0.050 0.000 0.274 81 S C -0.800 173.824 174.600 0.039 0.000 1.297 81 S CA 1.155 59.380 58.200 0.041 0.000 1.266 81 S CB -0.764 62.460 63.200 0.041 0.000 1.542 81 S HN 0.133 8.461 8.310 0.031 0.000 0.674 82 S N 0.157 115.876 115.700 0.031 0.000 2.484 82 S HA 0.056 4.544 4.470 0.029 0.000 0.256 82 S C 1.618 176.237 174.600 0.033 0.000 1.223 82 S CA 0.158 58.375 58.200 0.029 0.000 1.002 82 S CB 0.462 63.675 63.200 0.020 0.000 1.043 82 S HN -0.418 7.796 8.310 0.027 0.113 0.517 83 L N 2.355 123.594 121.223 0.027 0.000 2.005 83 L HA -0.190 4.173 4.340 0.039 0.000 0.207 83 L C 1.251 178.137 176.870 0.025 0.000 1.072 83 L CA 3.391 58.249 54.840 0.029 0.000 0.744 83 L CB -1.342 40.730 42.059 0.020 0.000 0.895 83 L HN 0.437 8.680 8.230 0.022 0.000 0.433 84 S N -0.847 114.862 115.700 0.015 0.000 2.370 84 S HA -0.254 4.216 4.470 0.001 0.000 0.226 84 S C 2.088 176.697 174.600 0.015 0.000 1.033 84 S CA 3.290 61.495 58.200 0.008 0.000 1.011 84 S CB -0.626 62.574 63.200 0.001 0.000 0.852 84 S HN 0.098 8.416 8.310 0.013 0.000 0.457 85 A N 1.665 124.499 122.820 0.023 0.000 1.873 85 A HA -0.234 4.097 4.320 0.018 0.000 0.215 85 A C 1.433 179.049 177.584 0.054 0.000 1.186 85 A CA 3.013 55.068 52.037 0.030 0.000 0.616 85 A CB -0.737 18.281 19.000 0.030 0.000 0.823 85 A HN 0.202 8.356 8.150 0.022 0.010 0.442 86 R N -3.073 117.467 120.500 0.067 0.000 2.189 86 R HA -0.251 4.157 4.340 0.114 0.000 0.223 86 R C 2.077 178.449 176.300 0.120 0.000 1.092 86 R CA 2.466 58.626 56.100 0.101 0.000 0.989 86 R CB -0.445 29.915 30.300 0.099 0.000 0.876 86 R HN -0.265 8.039 8.270 0.056 0.000 0.457 87 K N 0.297 120.742 120.400 0.075 0.000 2.044 87 K HA -0.210 4.152 4.320 0.070 0.000 0.204 87 K C 1.964 178.588 176.600 0.040 0.000 1.049 87 K CA 2.670 58.982 56.287 0.041 0.000 0.945 87 K CB -0.227 32.263 32.500 -0.017 0.000 0.724 87 K HN -0.168 7.975 8.250 0.054 0.140 0.440 88 E N 0.088 120.309 120.200 0.035 0.000 2.047 88 E HA -0.331 4.030 4.350 0.018 0.000 0.191 88 E C 2.317 178.967 176.600 0.084 0.000 0.987 88 E CA 2.803 59.222 56.400 0.032 0.000 0.799 88 E CB -0.458 29.243 29.700 0.001 0.000 0.752 88 E HN -0.302 8.076 8.360 0.030 0.000 0.449 89 L N 0.170 121.457 121.223 0.105 0.000 2.012 89 L HA -0.333 4.100 4.340 0.156 0.000 0.210 89 L C 1.713 178.746 176.870 0.271 0.000 1.073 89 L CA 3.021 57.966 54.840 0.175 0.000 0.748 89 L CB -0.397 41.760 42.059 0.163 0.000 0.891 89 L HN -0.362 7.919 8.230 0.084 0.000 0.431 90 A N -2.705 120.282 122.820 0.278 0.000 1.898 90 A HA -0.345 4.256 4.320 0.470 0.000 0.216 90 A C 1.724 179.548 177.584 0.400 0.000 1.181 90 A CA 3.153 55.430 52.037 0.400 0.000 0.620 90 A CB -0.505 18.758 19.000 0.437 0.000 0.819 90 A HN -0.601 7.685 8.150 0.227 0.000 0.442 91 K N -3.521 117.037 120.400 0.264 0.000 2.217 91 K HA -0.272 4.217 4.320 0.282 0.000 0.202 91 K C 2.383 179.105 176.600 0.203 0.000 1.051 91 K CA 2.660 59.063 56.287 0.194 0.000 0.952 91 K CB -0.351 32.154 32.500 0.009 0.000 0.736 91 K HN -0.318 8.048 8.250 0.193 0.000 0.453 92 E N -1.223 119.114 120.200 0.228 0.000 2.208 92 E HA -0.202 4.268 4.350 0.201 0.000 0.193 92 E C 1.237 178.007 176.600 0.284 0.000 0.988 92 E CA 1.847 58.408 56.400 0.268 0.000 0.828 92 E CB -0.445 29.469 29.700 0.356 0.000 0.763 92 E HN -0.340 8.135 8.360 0.224 0.020 0.478 93 L N -4.902 116.503 121.223 0.302 0.000 2.416 93 L HA -0.036 4.358 4.340 0.091 0.000 0.216 93 L C 0.723 177.813 176.870 0.367 0.000 1.098 93 L CA 0.312 55.290 54.840 0.230 0.000 0.840 93 L CB 0.694 42.842 42.059 0.149 0.000 0.981 93 L HN -0.579 7.716 8.230 0.344 0.142 0.462 94 G N -4.177 104.866 108.800 0.405 0.000 3.505 94 G HA2 -0.183 3.922 3.960 0.243 0.000 0.210 94 G HA3 -0.183 4.011 3.960 0.390 0.000 0.210 94 G C -1.092 173.983 174.900 0.291 0.000 1.047 94 G CA -0.567 44.735 45.100 0.337 0.000 0.884 94 G HN -0.432 7.978 8.290 0.381 0.109 0.434 95 Y N -0.711 119.666 120.300 0.127 0.000 2.594 95 Y HA -0.382 4.170 4.550 0.004 0.000 0.026 95 Y C -2.554 173.180 175.900 -0.277 0.000 1.795 95 Y CA 0.179 58.252 58.100 -0.045 0.000 1.356 95 Y CB -0.016 38.451 38.460 0.011 0.000 2.007 95 Y HN -0.327 8.269 8.280 0.527 0.000 0.267 96 S N 8.549 123.646 115.700 -1.005 0.000 2.789 96 S HA 0.184 4.156 4.470 -0.830 0.000 0.286 96 S C -1.571 172.499 174.600 -0.883 0.000 1.153 96 S CA -0.502 57.121 58.200 -0.962 0.000 1.084 96 S CB 0.821 63.405 63.200 -1.028 0.000 1.036 96 S HN 0.127 7.956 8.310 -0.802 0.000 0.484 97 G N 5.341 113.619 108.800 -0.870 0.000 4.632 97 G HA2 0.251 4.070 3.960 -0.348 0.000 0.244 97 G HA3 0.251 3.923 3.960 -0.481 0.000 0.244 97 G C -1.632 173.123 174.900 -0.242 0.000 1.070 97 G CA 0.341 45.150 45.100 -0.486 0.000 0.791 97 G HN 0.010 7.781 8.290 -0.864 0.000 0.544 98 D N 2.255 122.525 120.400 -0.215 0.000 2.589 98 D HA -0.051 4.536 4.640 -0.089 0.000 0.262 98 D C 0.481 176.729 176.300 -0.086 0.000 1.410 98 D CA 1.194 55.120 54.000 -0.123 0.000 1.044 98 D CB 1.489 42.216 40.800 -0.121 0.000 1.016 98 D HN -0.020 8.484 8.370 -0.266 -0.294 0.349 99 M N -2.025 117.523 119.600 -0.087 0.000 2.313 99 M HA 0.170 4.622 4.480 -0.048 0.000 0.273 99 M C 0.198 176.460 176.300 -0.063 0.000 1.049 99 M CA 0.328 55.591 55.300 -0.060 0.000 1.004 99 M CB 1.215 33.786 32.600 -0.048 0.000 1.461 99 M HN -0.150 8.078 8.290 -0.103 0.000 0.514 100 N N -0.184 118.461 118.700 -0.092 0.000 2.309 100 N HA -0.242 4.459 4.740 -0.064 0.000 0.182 100 N C -0.714 174.762 175.510 -0.056 0.000 1.018 100 N CA 0.968 53.968 53.050 -0.084 0.000 0.876 100 N CB -0.043 38.364 38.487 -0.134 0.000 0.972 100 N HN -0.215 8.033 8.380 -0.122 0.059 0.434 101 D N -2.019 118.347 120.400 -0.056 0.000 3.582 101 D HA -0.335 4.290 4.640 -0.025 0.000 0.258 101 D C 0.359 176.650 176.300 -0.015 0.000 1.930 101 D CA 1.837 55.820 54.000 -0.028 0.000 1.144 101 D CB 0.618 41.408 40.800 -0.016 0.000 0.858 101 D HN -0.130 8.166 8.370 -0.073 0.031 1.045 102 S N 0.115 115.818 115.700 0.004 0.000 2.489 102 S HA -0.150 4.338 4.470 0.030 0.000 0.228 102 S C 1.353 175.966 174.600 0.021 0.000 0.995 102 S CA 2.628 60.840 58.200 0.021 0.000 0.934 102 S CB -0.102 63.113 63.200 0.025 0.000 0.771 102 S HN 0.180 8.492 8.310 0.004 0.000 0.522 103 A N 2.718 125.543 122.820 0.009 0.000 1.841 103 A HA -0.272 4.053 4.320 0.009 0.000 0.216 103 A C 1.845 179.441 177.584 0.020 0.000 1.199 103 A CA 2.981 55.023 52.037 0.009 0.000 0.621 103 A CB -0.783 18.218 19.000 0.000 0.000 0.835 103 A HN -0.208 7.893 8.150 0.002 0.051 0.445 104 S N -1.956 113.754 115.700 0.016 0.000 2.496 104 S HA -0.157 4.343 4.470 0.051 0.000 0.224 104 S C 1.798 176.449 174.600 0.085 0.000 0.996 104 S CA 2.065 60.289 58.200 0.039 0.000 0.927 104 S CB -0.103 63.101 63.200 0.006 0.000 0.774 104 S HN -0.519 7.790 8.310 -0.001 0.000 0.524 105 M N 3.755 123.392 119.600 0.063 0.000 2.132 105 M HA -0.391 4.171 4.480 0.136 0.000 0.263 105 M C 1.316 177.717 176.300 0.168 0.000 1.065 105 M CA 4.208 59.576 55.300 0.113 0.000 1.122 105 M CB -0.032 32.609 32.600 0.068 0.000 1.365 105 M HN -0.585 7.576 8.290 0.031 0.147 0.411 106 N N -0.389 118.375 118.700 0.108 0.000 2.120 106 N HA -0.262 4.543 4.740 0.108 0.000 0.188 106 N C 2.232 177.806 175.510 0.106 0.000 1.024 106 N CA 3.158 56.263 53.050 0.091 0.000 0.852 106 N CB -0.180 38.326 38.487 0.032 0.000 1.003 106 N HN -0.358 8.067 8.380 0.075 0.000 0.424 107 I N 0.442 121.074 120.570 0.103 0.000 2.094 107 I HA -0.464 3.735 4.170 0.049 0.000 0.234 107 I C 1.661 177.863 176.117 0.141 0.000 1.063 107 I CA 4.102 65.459 61.300 0.094 0.000 1.328 107 I CB -0.101 37.946 38.000 0.078 0.000 1.058 107 I HN -1.053 7.126 8.210 0.094 0.088 0.400 108 W N -0.358 120.943 121.300 0.002 0.000 2.338 108 W HA -0.418 4.231 4.660 -0.019 0.000 0.304 108 W C 1.790 178.320 176.519 0.019 0.000 1.212 108 W CA 4.345 61.690 57.345 -0.002 0.000 1.264 108 W CB 0.234 29.691 29.460 -0.006 0.000 1.142 108 W HN -0.053 8.325 8.180 0.331 0.000 0.512 109 L N -1.129 120.248 121.223 0.257 0.000 2.056 109 L HA -0.476 3.766 4.340 -0.164 0.000 0.207 109 L C 0.876 177.723 176.870 -0.038 0.000 1.078 109 L CA 3.157 58.047 54.840 0.083 0.000 0.749 109 L CB -0.617 41.606 42.059 0.274 0.000 0.901 109 L HN -0.394 8.074 8.230 0.414 0.011 0.433 110 H N -0.467 118.571 119.070 -0.054 0.000 2.387 110 H HA -0.392 4.154 4.556 -0.015 0.000 0.299 110 H C 2.250 177.496 175.328 -0.137 0.000 1.090 110 H CA 4.103 60.116 56.048 -0.058 0.000 1.332 110 H CB 0.238 29.982 29.762 -0.030 0.000 1.386 110 H HN -0.517 7.874 8.280 0.184 0.000 0.516 111 K N -1.748 118.514 120.400 -0.231 0.000 1.984 111 K HA -0.260 3.854 4.320 -0.343 0.000 0.209 111 K C 2.916 179.310 176.600 -0.342 0.000 1.046 111 K CA 2.563 58.641 56.287 -0.348 0.000 0.934 111 K CB -0.756 31.483 32.500 -0.435 0.000 0.717 111 K HN -0.465 7.582 8.250 -0.157 0.108 0.438 112 Q N -1.081 118.423 119.800 -0.494 0.000 2.084 112 Q HA -0.287 3.812 4.340 -0.403 0.000 0.202 112 Q C 2.600 178.385 176.000 -0.359 0.000 0.978 112 Q CA 2.933 58.438 55.803 -0.498 0.000 0.844 112 Q CB -0.420 27.830 28.738 -0.812 0.000 0.898 112 Q HN -0.458 7.431 8.270 -0.635 0.000 0.426 113 V N -0.658 119.089 119.914 -0.278 0.000 2.332 113 V HA -0.491 3.521 4.120 -0.180 0.000 0.248 113 V C 2.116 178.122 176.094 -0.146 0.000 1.055 113 V CA 3.937 66.144 62.300 -0.155 0.000 1.038 113 V CB -0.659 31.152 31.823 -0.019 0.000 0.651 113 V HN 0.038 8.059 8.190 -0.283 0.000 0.450 114 M N -0.667 118.818 119.600 -0.191 0.000 2.159 114 M HA -0.383 4.046 4.480 -0.086 0.000 0.263 114 M C 2.007 178.246 176.300 -0.102 0.000 1.063 114 M CA 3.989 59.203 55.300 -0.142 0.000 1.110 114 M CB -0.461 32.017 32.600 -0.203 0.000 1.374 114 M HN -0.659 7.467 8.290 -0.257 0.010 0.411 115 S N -0.733 114.883 115.700 -0.141 0.000 2.442 115 S HA -0.190 4.234 4.470 -0.076 0.000 0.236 115 S C 0.865 175.380 174.600 -0.143 0.000 1.007 115 S CA 2.929 61.056 58.200 -0.122 0.000 0.965 115 S CB -0.311 62.806 63.200 -0.139 0.000 0.773 115 S HN -0.312 7.785 8.310 -0.184 0.103 0.504 116 K N -3.492 116.785 120.400 -0.206 0.000 2.361 116 K HA 0.066 4.263 4.320 -0.206 0.000 0.194 116 K C 0.265 176.827 176.600 -0.063 0.000 1.032 116 K CA -0.795 55.350 56.287 -0.237 0.000 1.048 116 K CB 0.248 32.370 32.500 -0.630 0.000 0.842 116 K HN -0.419 7.545 8.250 -0.229 0.149 0.526 117 L N -2.134 119.088 121.223 -0.002 0.000 2.379 117 L HA 0.132 4.570 4.340 0.165 0.000 0.190 117 L C 1.418 178.401 176.870 0.189 0.000 1.111 117 L CA 1.589 56.504 54.840 0.123 0.000 0.820 117 L CB 2.074 44.204 42.059 0.118 0.000 1.046 117 L HN -0.529 7.470 8.230 -0.044 0.205 0.485 118 V N -5.497 114.492 119.914 0.125 0.000 3.380 118 V HA -0.184 4.096 4.120 0.267 0.000 0.268 118 V C 1.350 177.513 176.094 0.116 0.000 1.168 118 V CA 2.297 64.689 62.300 0.154 0.000 1.156 118 V CB -0.554 31.317 31.823 0.080 0.000 0.785 118 V HN 0.034 8.259 8.190 0.059 0.000 0.487 119 A N -1.142 121.709 122.820 0.052 0.000 2.119 119 A HA -0.204 4.126 4.320 0.017 0.000 0.217 119 A C 0.521 178.105 177.584 -0.001 0.000 1.153 119 A CA 1.747 53.791 52.037 0.011 0.000 0.692 119 A CB -0.347 18.636 19.000 -0.028 0.000 0.799 119 A HN -0.123 7.985 8.150 0.034 0.063 0.458 120 N N -2.358 116.331 118.700 -0.018 0.000 2.421 120 N HA -0.094 4.564 4.740 -0.136 0.000 0.201 120 N C 0.311 175.807 175.510 -0.024 0.000 1.198 120 N CA 0.398 53.352 53.050 -0.160 0.000 0.838 120 N CB 0.052 38.213 38.487 -0.545 0.000 1.011 120 N HN -0.652 7.700 8.380 0.034 0.049 0.463 121 G N -1.897 106.983 108.800 0.133 0.000 2.192 121 G HA2 -0.237 3.788 3.960 0.110 0.000 0.193 121 G HA3 -0.237 3.843 3.960 0.200 0.000 0.193 121 G C -0.776 174.279 174.900 0.258 0.000 0.999 121 G CA -0.374 44.839 45.100 0.189 0.000 0.659 121 G HN -0.499 7.739 8.290 0.107 0.116 0.503 122 G N -0.358 108.638 108.800 0.327 0.000 2.365 122 G HA2 0.010 4.136 3.960 0.011 0.000 0.249 122 G HA3 0.010 4.071 3.960 0.168 0.000 0.249 122 G C -1.195 173.743 174.900 0.064 0.000 1.288 122 G CA -0.412 44.776 45.100 0.147 0.000 0.887 122 G HN -0.671 7.713 8.290 0.375 0.131 0.524 123 K N 4.671 125.075 120.400 0.008 0.000 2.235 123 K HA 0.388 4.730 4.320 0.038 0.000 0.266 123 K C -1.445 175.172 176.600 0.029 0.000 0.980 123 K CA -2.027 54.273 56.287 0.022 0.000 0.849 123 K CB 1.737 34.245 32.500 0.013 0.000 1.098 123 K HN 0.879 8.981 8.250 -0.044 0.121 0.445 124 L N 3.044 124.305 121.223 0.064 0.000 2.330 124 L HA 0.542 4.969 4.340 0.144 0.000 0.271 124 L C -1.934 175.003 176.870 0.112 0.000 1.013 124 L CA -4.183 50.727 54.840 0.118 0.000 0.816 124 L CB -1.227 40.916 42.059 0.139 0.000 1.287 124 L HN 0.249 8.514 8.230 0.057 0.000 0.435 125 P HA 0.255 4.724 4.420 0.082 0.000 0.270 125 P C -1.020 176.318 177.300 0.062 0.000 1.223 125 P CA -1.538 61.623 63.100 0.102 0.000 0.785 125 P CB -0.791 30.981 31.700 0.119 0.000 0.923 126 P HA -0.091 4.347 4.420 0.030 0.000 0.231 126 P C -0.680 176.630 177.300 0.017 0.000 1.158 126 P CA 1.444 64.559 63.100 0.026 0.000 0.763 126 P CB -0.084 31.627 31.700 0.017 0.000 0.805 127 E N -4.762 115.442 120.200 0.006 0.000 2.489 127 E HA -0.006 4.344 4.350 -0.000 0.000 0.204 127 E C -0.324 176.275 176.600 -0.003 0.000 1.006 127 E CA -0.326 56.068 56.400 -0.010 0.000 0.936 127 E CB -0.119 29.558 29.700 -0.039 0.000 1.002 127 E HN 0.171 8.452 8.360 0.006 0.083 0.488 128 I N 3.125 123.708 120.570 0.021 0.000 2.287 128 I HA -0.065 4.135 4.170 0.049 0.000 0.290 128 I C -1.438 174.720 176.117 0.069 0.000 1.069 128 I CA -0.350 60.984 61.300 0.056 0.000 1.237 128 I CB -0.711 37.356 38.000 0.112 0.000 1.418 128 I HN -0.408 7.708 8.210 0.030 0.111 0.481 129 K N 8.153 128.594 120.400 0.070 0.000 2.793 129 K HA 0.184 4.549 4.320 0.075 0.000 0.269 129 K C -1.080 175.605 176.600 0.142 0.000 1.124 129 K CA -0.667 55.669 56.287 0.082 0.000 1.074 129 K CB 1.176 33.714 32.500 0.063 0.000 1.322 129 K HN 0.089 8.380 8.250 0.068 0.000 0.532 130 H N 0.000 119.066 119.070 -0.006 0.000 2.539 130 H HA 0.000 4.526 4.556 -0.049 0.000 0.296 130 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 130 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 130 H HN 0.000 8.336 8.280 0.093 0.000 0.496