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 1cfe_1_A DATA FIRST_RESID 1 DATA SEQUENCE QNSPQDYLAV HNDARAQVGV GPMSWDANLA SRAQNYANSR AGDcNLIHSG DATA SEQUENCE AGENLAKGGG DFTGRAAVQL WVSERPSYNY ATNQcVGGKK cRHYTQVVWR DATA SEQUENCE NSVRLGcGRA RcNNGWWFIS cNYDPVGNWI GQRPY 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 Q HA 0.000 4.193 4.340 -0.244 0.000 0.214 1 Q C 0.000 175.794 176.000 -0.343 0.000 1.003 1 Q CA 0.000 55.652 55.803 -0.252 0.000 1.022 1 Q CB 0.000 28.587 28.738 -0.251 0.000 1.108 2 N N -2.570 115.970 118.700 -0.265 0.000 1.986 2 N HA 0.118 4.585 4.740 -0.456 0.000 0.227 2 N C -0.185 175.308 175.510 -0.029 0.000 1.387 2 N CA 0.164 53.074 53.050 -0.233 0.000 0.810 2 N CB 1.402 39.778 38.487 -0.186 0.000 1.140 2 N HN 0.124 8.638 8.380 -0.195 -0.251 0.504 3 S N 3.141 118.790 115.700 -0.085 0.000 2.600 3 S HA 0.232 4.663 4.470 -0.064 0.000 0.265 3 S C 0.514 174.992 174.600 -0.204 0.000 1.325 3 S CA -0.954 57.182 58.200 -0.106 0.000 1.002 3 S CB -0.123 62.999 63.200 -0.131 0.000 0.921 3 S HN 0.083 8.739 8.310 -0.136 -0.427 0.554 4 P HA -0.303 2.919 4.420 -1.996 0.000 0.214 4 P C 1.177 177.992 177.300 -0.808 0.000 1.169 4 P CA 2.808 65.109 63.100 -1.332 0.000 0.908 4 P CB -0.092 30.584 31.700 -1.706 0.000 0.791 5 Q N -4.297 115.225 119.800 -0.464 0.000 2.248 5 Q HA -0.317 3.893 4.340 -0.217 0.000 0.208 5 Q C 2.211 178.126 176.000 -0.142 0.000 0.984 5 Q CA 3.121 58.779 55.803 -0.242 0.000 0.875 5 Q CB -1.074 27.561 28.738 -0.172 0.000 0.910 5 Q HN 0.586 8.585 8.270 -0.452 0.000 0.433 6 D N 1.225 121.540 120.400 -0.141 0.000 2.084 6 D HA -0.241 4.330 4.640 -0.115 0.000 0.196 6 D C 2.254 178.530 176.300 -0.039 0.000 0.985 6 D CA 3.329 57.255 54.000 -0.124 0.000 0.826 6 D CB -0.075 40.601 40.800 -0.206 0.000 0.978 6 D HN -0.152 7.920 8.370 -0.180 0.189 0.456 7 Y N -0.228 120.017 120.300 -0.092 0.000 2.089 7 Y HA -0.362 4.242 4.550 0.090 0.000 0.282 7 Y C 2.908 178.923 175.900 0.192 0.000 1.139 7 Y CA 3.724 61.878 58.100 0.091 0.000 1.123 7 Y CB -0.171 38.415 38.460 0.211 0.000 0.980 7 Y HN -0.814 7.582 8.280 0.193 0.000 0.493 8 L N -1.118 120.216 121.223 0.186 0.000 2.013 8 L HA -0.493 3.921 4.340 0.123 0.000 0.212 8 L C 1.933 178.896 176.870 0.155 0.000 1.073 8 L CA 3.065 57.981 54.840 0.126 0.000 0.753 8 L CB -0.332 41.738 42.059 0.019 0.000 0.890 8 L HN 0.385 8.632 8.230 0.028 0.000 0.432 9 A N -1.325 121.544 122.820 0.082 0.000 1.873 9 A HA -0.365 3.984 4.320 0.048 0.000 0.218 9 A C 1.984 179.624 177.584 0.093 0.000 1.193 9 A CA 3.689 55.760 52.037 0.057 0.000 0.629 9 A CB -1.236 17.765 19.000 0.002 0.000 0.826 9 A HN 0.315 8.364 8.150 0.033 0.121 0.447 10 V N -1.227 118.750 119.914 0.105 0.000 2.307 10 V HA -0.513 3.631 4.120 0.040 0.000 0.245 10 V C 2.397 178.570 176.094 0.132 0.000 1.045 10 V CA 3.731 66.074 62.300 0.071 0.000 1.024 10 V CB -0.932 30.878 31.823 -0.022 0.000 0.651 10 V HN -0.556 7.697 8.190 0.106 0.000 0.449 11 H N 0.166 119.305 119.070 0.115 0.000 2.290 11 H HA -0.412 4.233 4.556 0.148 0.000 0.298 11 H C 2.437 177.825 175.328 0.100 0.000 1.087 11 H CA 5.103 61.236 56.048 0.143 0.000 1.291 11 H CB -0.341 29.546 29.762 0.208 0.000 1.369 11 H HN -0.157 8.422 8.280 0.498 0.000 0.492 12 N N -1.531 117.310 118.700 0.234 0.000 2.120 12 N HA -0.325 4.491 4.740 0.127 0.000 0.188 12 N C 2.161 177.733 175.510 0.102 0.000 1.024 12 N CA 3.060 56.192 53.050 0.137 0.000 0.852 12 N CB -0.770 37.778 38.487 0.102 0.000 1.003 12 N HN 0.225 8.656 8.380 0.262 0.107 0.424 13 D N 0.712 121.171 120.400 0.099 0.000 2.108 13 D HA -0.337 4.345 4.640 0.069 0.000 0.190 13 D C 1.718 178.084 176.300 0.110 0.000 0.995 13 D CA 3.800 57.852 54.000 0.085 0.000 0.834 13 D CB 0.149 40.992 40.800 0.071 0.000 0.967 13 D HN 0.127 8.382 8.370 0.109 0.181 0.446 14 A N -0.403 122.499 122.820 0.137 0.000 1.892 14 A HA -0.388 4.080 4.320 0.246 0.000 0.218 14 A C 2.335 180.007 177.584 0.147 0.000 1.188 14 A CA 3.072 55.227 52.037 0.197 0.000 0.631 14 A CB -0.405 18.734 19.000 0.232 0.000 0.822 14 A HN 0.036 8.262 8.150 0.126 0.000 0.447 15 R N -1.966 118.587 120.500 0.089 0.000 2.080 15 R HA -0.428 3.918 4.340 0.009 0.000 0.236 15 R C 2.717 179.037 176.300 0.033 0.000 1.137 15 R CA 3.295 59.419 56.100 0.040 0.000 0.943 15 R CB -0.131 30.195 30.300 0.042 0.000 0.846 15 R HN 0.136 8.469 8.270 0.104 0.000 0.431 16 A N 0.136 122.984 122.820 0.046 0.000 1.917 16 A HA -0.270 4.055 4.320 0.008 0.000 0.219 16 A C 2.685 180.287 177.584 0.030 0.000 1.182 16 A CA 2.936 54.991 52.037 0.029 0.000 0.633 16 A CB -0.784 18.238 19.000 0.038 0.000 0.819 16 A HN 0.385 8.392 8.150 0.064 0.181 0.448 17 Q N -2.004 117.842 119.800 0.077 0.000 2.291 17 Q HA -0.245 4.145 4.340 0.084 0.000 0.206 17 Q C 1.031 177.085 176.000 0.090 0.000 0.976 17 Q CA 2.469 58.339 55.803 0.113 0.000 0.875 17 Q CB 0.370 29.229 28.738 0.202 0.000 0.927 17 Q HN 0.215 8.460 8.270 0.098 0.083 0.450 18 V N -8.582 111.347 119.914 0.025 0.000 3.085 18 V HA 0.381 4.342 4.120 -0.265 0.000 0.345 18 V C 0.088 175.993 176.094 -0.314 0.000 1.397 18 V CA -1.512 60.698 62.300 -0.150 0.000 1.165 18 V CB -0.769 31.108 31.823 0.090 0.000 1.153 18 V HN -0.574 7.487 8.190 0.039 0.152 0.495 19 G N 1.065 109.762 108.800 -0.171 0.000 2.356 19 G HA2 -0.410 3.500 3.960 -0.084 0.000 0.296 19 G HA3 -0.410 3.440 3.960 -0.183 0.000 0.296 19 G C -0.384 174.440 174.900 -0.126 0.000 1.022 19 G CA 1.335 46.347 45.100 -0.146 0.000 0.961 19 G HN -0.194 7.842 8.290 -0.089 0.200 0.510 20 V N 1.138 121.004 119.914 -0.080 0.000 2.539 20 V HA 0.083 4.163 4.120 -0.067 0.000 0.292 20 V C 0.278 176.353 176.094 -0.033 0.000 1.045 20 V CA -0.367 61.899 62.300 -0.056 0.000 0.945 20 V CB 1.366 33.163 31.823 -0.043 0.000 0.993 20 V HN -0.273 7.763 8.190 -0.057 0.120 0.464 21 G N 4.137 112.917 108.800 -0.032 0.000 2.732 21 G HA2 0.010 3.963 3.960 -0.011 0.000 0.244 21 G HA3 0.010 3.959 3.960 -0.018 0.000 0.244 21 G C -1.774 173.130 174.900 0.005 0.000 1.226 21 G CA -1.243 43.849 45.100 -0.015 0.000 0.860 21 G HN 0.105 8.369 8.290 -0.044 0.000 0.583 22 P HA 0.327 4.858 4.420 0.054 -0.079 0.333 22 P C -0.914 176.419 177.300 0.056 0.000 1.315 22 P CA -0.479 62.647 63.100 0.043 0.000 0.746 22 P CB 1.722 33.447 31.700 0.040 0.000 1.575 23 M N -6.070 113.574 119.600 0.073 0.000 2.813 23 M HA 0.408 5.024 4.480 0.066 -0.096 0.270 23 M C -1.723 174.631 176.300 0.090 0.000 1.267 23 M CA -0.769 54.580 55.300 0.081 0.000 0.822 23 M CB 3.876 36.540 32.600 0.106 0.000 1.671 23 M HN -0.425 8.013 8.290 0.076 -0.102 0.468 24 S N -1.264 114.492 115.700 0.094 0.000 2.677 24 S HA 0.390 4.946 4.470 0.142 0.000 0.304 24 S C -2.180 172.534 174.600 0.189 0.000 1.108 24 S CA -1.113 57.163 58.200 0.126 0.000 0.944 24 S CB 3.005 66.256 63.200 0.084 0.000 1.127 24 S HN 0.497 8.852 8.310 0.074 0.000 0.511 25 W N 2.757 124.032 121.300 -0.041 0.000 2.332 25 W HA 0.129 4.899 4.660 -0.086 -0.161 0.306 25 W C -0.410 176.081 176.519 -0.047 0.000 1.149 25 W CA -0.627 56.683 57.345 -0.058 0.000 1.271 25 W CB 1.194 30.627 29.460 -0.046 0.000 1.243 25 W HN 0.155 8.510 8.180 0.292 0.000 0.459 26 D N 7.612 127.825 120.400 -0.311 0.000 2.355 26 D HA -0.149 4.438 4.640 -0.087 0.000 0.218 26 D C 1.060 177.241 176.300 -0.199 0.000 1.004 26 D CA 0.739 54.609 54.000 -0.218 0.000 0.880 26 D CB 0.869 41.526 40.800 -0.239 0.000 0.911 26 D HN 0.413 8.452 8.370 -0.551 0.000 0.528 27 A N -1.868 120.759 122.820 -0.322 0.000 1.692 27 A HA -0.671 3.615 4.320 -0.056 0.000 0.227 27 A C 0.361 177.852 177.584 -0.155 0.000 0.391 27 A CA 3.017 54.984 52.037 -0.116 0.000 1.099 27 A CB -2.034 17.021 19.000 0.091 0.000 1.456 27 A HN 0.588 8.277 8.150 -0.572 0.117 0.714 28 N N -0.615 118.003 118.700 -0.138 0.000 2.120 28 N HA -0.243 4.454 4.740 -0.073 0.000 0.188 28 N C 2.037 177.443 175.510 -0.173 0.000 1.024 28 N CA 2.559 55.541 53.050 -0.114 0.000 0.852 28 N CB 0.110 38.547 38.487 -0.083 0.000 1.003 28 N HN -0.132 8.146 8.380 -0.126 0.027 0.424 29 L N -1.084 119.979 121.223 -0.267 0.000 2.081 29 L HA -0.414 3.790 4.340 -0.227 0.000 0.212 29 L C 1.529 178.181 176.870 -0.364 0.000 1.080 29 L CA 3.854 58.501 54.840 -0.321 0.000 0.754 29 L CB -0.584 41.215 42.059 -0.434 0.000 0.893 29 L HN 0.469 8.909 8.230 -0.273 -0.374 0.433 30 A N -2.357 120.178 122.820 -0.475 0.000 1.898 30 A HA -0.362 3.802 4.320 -0.418 -0.095 0.216 30 A C 1.618 179.144 177.584 -0.096 0.000 1.181 30 A CA 2.761 54.587 52.037 -0.352 0.000 0.620 30 A CB -1.090 17.736 19.000 -0.290 0.000 0.819 30 A HN 0.103 7.801 8.150 -0.531 0.133 0.442 31 S N 0.195 115.858 115.700 -0.062 0.000 2.351 31 S HA -0.471 4.017 4.470 0.030 0.000 0.220 31 S C 2.190 176.785 174.600 -0.008 0.000 1.035 31 S CA 2.925 61.121 58.200 -0.008 0.000 1.031 31 S CB -0.099 63.097 63.200 -0.006 0.000 0.928 31 S HN -0.108 8.065 8.310 -0.096 0.080 0.433 32 R N 1.714 122.194 120.500 -0.033 0.000 2.112 32 R HA -0.432 3.920 4.340 0.020 0.000 0.242 32 R C 2.082 178.414 176.300 0.053 0.000 1.137 32 R CA 3.125 59.226 56.100 0.002 0.000 0.944 32 R CB -0.477 29.805 30.300 -0.029 0.000 0.857 32 R HN 0.248 8.478 8.270 -0.066 0.000 0.435 33 A N -1.016 121.811 122.820 0.010 0.000 1.865 33 A HA -0.298 4.121 4.320 0.165 0.000 0.217 33 A C 2.179 179.841 177.584 0.129 0.000 1.191 33 A CA 3.207 55.288 52.037 0.072 0.000 0.623 33 A CB -0.719 18.246 19.000 -0.059 0.000 0.826 33 A HN 0.371 8.360 8.150 -0.077 0.115 0.444 34 Q N -1.835 118.021 119.800 0.094 0.000 2.167 34 Q HA -0.413 4.030 4.340 0.171 0.000 0.202 34 Q C 2.618 178.654 176.000 0.061 0.000 0.970 34 Q CA 3.508 59.383 55.803 0.119 0.000 0.855 34 Q CB 0.050 28.866 28.738 0.131 0.000 0.911 34 Q HN 0.244 8.544 8.270 0.050 0.000 0.438 35 N N 0.187 118.909 118.700 0.037 0.000 2.171 35 N HA -0.258 4.468 4.740 -0.023 0.000 0.184 35 N C 2.183 177.644 175.510 -0.080 0.000 1.021 35 N CA 3.592 56.634 53.050 -0.012 0.000 0.854 35 N CB 0.386 38.871 38.487 -0.002 0.000 0.994 35 N HN 0.176 8.369 8.380 0.049 0.217 0.426 36 Y N 2.859 123.071 120.300 -0.147 0.000 2.097 36 Y HA -0.337 4.061 4.550 -0.253 0.000 0.282 36 Y C 1.457 177.129 175.900 -0.380 0.000 1.152 36 Y CA 3.906 61.845 58.100 -0.268 0.000 1.136 36 Y CB 0.008 38.255 38.460 -0.353 0.000 0.975 36 Y HN 0.534 8.773 8.280 0.115 0.110 0.498 37 A N -2.491 120.227 122.820 -0.170 0.000 1.908 37 A HA -0.497 3.056 4.320 -1.279 0.000 0.218 37 A C 1.894 179.196 177.584 -0.470 0.000 1.181 37 A CA 3.502 55.222 52.037 -0.527 0.000 0.627 37 A CB -0.756 18.227 19.000 -0.027 0.000 0.818 37 A HN 0.398 8.476 8.150 0.061 0.108 0.445 38 N N -2.234 116.336 118.700 -0.217 0.000 2.084 38 N HA -0.277 4.406 4.740 -0.094 0.000 0.190 38 N C 2.275 177.658 175.510 -0.212 0.000 1.030 38 N CA 2.806 55.770 53.050 -0.143 0.000 0.849 38 N CB -0.272 38.178 38.487 -0.062 0.000 1.012 38 N HN 0.123 8.222 8.380 -0.133 0.202 0.423 39 S N -0.088 115.443 115.700 -0.280 0.000 2.348 39 S HA -0.247 4.098 4.470 -0.207 0.000 0.221 39 S C 2.198 176.592 174.600 -0.344 0.000 1.033 39 S CA 3.153 61.176 58.200 -0.294 0.000 1.010 39 S CB 0.097 63.099 63.200 -0.330 0.000 0.891 39 S HN 0.191 8.323 8.310 -0.297 0.000 0.442 40 R N 2.689 122.872 120.500 -0.528 0.000 2.189 40 R HA -0.136 3.999 4.340 -0.341 0.000 0.218 40 R C 1.584 177.709 176.300 -0.292 0.000 1.074 40 R CA 1.569 57.388 56.100 -0.468 0.000 0.991 40 R CB -0.576 29.321 30.300 -0.673 0.000 0.883 40 R HN 0.349 8.205 8.270 -0.689 0.000 0.457 41 A N -1.588 121.031 122.820 -0.334 0.000 2.032 41 A HA -0.197 4.187 4.320 0.107 0.000 0.221 41 A C 1.339 178.898 177.584 -0.042 0.000 1.165 41 A CA 2.733 54.719 52.037 -0.086 0.000 0.645 41 A CB -0.844 18.107 19.000 -0.083 0.000 0.807 41 A HN 0.465 8.212 8.150 -0.462 0.126 0.453 42 G N -3.032 105.713 108.800 -0.091 0.000 2.498 42 G HA2 -0.332 3.589 3.960 -0.065 0.000 0.219 42 G HA3 -0.332 3.578 3.960 -0.084 0.000 0.219 42 G C -0.221 174.654 174.900 -0.043 0.000 1.119 42 G CA 1.692 46.750 45.100 -0.070 0.000 0.766 42 G HN -0.091 7.970 8.290 -0.143 0.143 0.552 43 D N 0.153 120.542 120.400 -0.017 0.000 2.735 43 D HA 0.032 4.671 4.640 -0.002 0.000 0.267 43 D C 0.190 176.538 176.300 0.080 0.000 1.081 43 D CA 0.601 54.613 54.000 0.021 0.000 0.980 43 D CB 1.744 42.563 40.800 0.031 0.000 1.129 43 D HN -0.317 7.857 8.370 -0.030 0.178 0.459 44 c N -3.528 115.191 118.600 0.199 0.000 5.990 44 c HA -0.364 4.567 4.570 0.602 0.000 0.207 44 c C -1.765 172.559 174.090 0.389 0.000 1.145 44 c CA 0.328 56.878 56.329 0.369 0.000 1.023 44 c CB -1.878 40.762 42.510 0.217 0.000 2.225 44 c HN 0.396 8.640 8.230 0.184 0.096 0.669 45 N N 0.379 119.254 118.700 0.293 0.000 2.454 45 N HA 0.018 4.846 4.740 0.147 0.000 0.254 45 N C 0.427 176.087 175.510 0.250 0.000 1.228 45 N CA 1.074 54.251 53.050 0.210 0.000 0.900 45 N CB 0.759 39.341 38.487 0.158 0.000 1.089 45 N HN 0.005 8.445 8.380 0.225 0.075 0.449 46 L N 3.467 124.757 121.223 0.112 0.000 2.388 46 L HA -0.147 4.195 4.340 0.003 0.000 0.252 46 L C -1.051 175.917 176.870 0.164 0.000 1.357 46 L CA 0.386 55.271 54.840 0.075 0.000 1.214 46 L CB -1.475 40.597 42.059 0.021 0.000 1.392 46 L HN 0.404 8.686 8.230 0.087 0.000 0.432 47 I N 2.447 123.193 120.570 0.294 0.000 2.503 47 I HA 0.227 4.516 4.170 0.199 0.000 0.282 47 I C -1.964 174.404 176.117 0.419 0.000 1.059 47 I CA -0.554 60.916 61.300 0.282 0.000 1.081 47 I CB 1.206 39.347 38.000 0.235 0.000 1.210 47 I HN 0.092 8.513 8.210 0.432 0.047 0.450 48 H N 7.510 126.661 119.070 0.136 0.000 3.128 48 H HA 0.232 4.736 4.556 -0.087 0.000 0.336 48 H C 0.344 175.606 175.328 -0.109 0.000 1.026 48 H CA -0.429 55.561 56.048 -0.097 0.000 1.376 48 H CB 2.086 31.667 29.762 -0.301 0.000 1.882 48 H HN 0.149 8.562 8.280 0.222 0.000 0.479 49 S N 5.872 121.627 115.700 0.091 0.000 4.157 49 S HA -0.528 3.950 4.470 0.013 0.000 0.538 49 S C 0.567 175.148 174.600 -0.032 0.000 1.476 49 S CA 1.459 59.640 58.200 -0.033 0.000 3.851 49 S CB -0.535 62.548 63.200 -0.195 0.000 1.659 49 S HN 0.884 9.325 8.310 0.218 0.000 0.454 50 G N 2.078 110.829 108.800 -0.082 0.000 4.020 50 G HA2 -0.218 3.719 3.960 -0.038 0.000 0.195 50 G HA3 -0.218 3.722 3.960 -0.033 0.000 0.195 50 G C -2.016 172.824 174.900 -0.100 0.000 1.819 50 G CA -0.479 44.586 45.100 -0.059 0.000 1.109 50 G HN -0.125 8.057 8.290 -0.151 0.018 0.385 51 A N 3.108 125.860 122.820 -0.114 0.000 2.322 51 A HA 0.481 4.765 4.320 -0.193 -0.080 0.327 51 A C -0.527 176.920 177.584 -0.229 0.000 1.394 51 A CA -0.809 51.131 52.037 -0.163 0.000 0.921 51 A CB 0.153 19.110 19.000 -0.071 0.000 1.153 51 A HN -0.100 7.992 8.150 -0.098 0.000 0.523 52 G N 2.086 110.740 108.800 -0.244 0.000 2.215 52 G HA2 -0.147 3.835 3.960 -0.205 0.000 0.187 52 G HA3 -0.147 3.693 3.960 -0.200 0.000 0.187 52 G C -1.780 173.078 174.900 -0.070 0.000 1.039 52 G CA -0.059 44.931 45.100 -0.183 0.000 0.771 52 G HN -0.063 8.133 8.290 -0.243 -0.052 0.507 53 E N -1.166 118.988 120.200 -0.077 0.000 2.449 53 E HA 0.554 5.017 4.350 -0.125 -0.188 0.278 53 E C -1.983 174.596 176.600 -0.035 0.000 0.992 53 E CA -2.070 54.259 56.400 -0.119 0.000 0.807 53 E CB 4.731 34.192 29.700 -0.399 0.000 1.350 53 E HN -0.551 7.733 8.360 -0.127 0.000 0.462 54 N N 1.222 119.839 118.700 -0.137 0.000 2.533 54 N HA 0.230 4.699 4.740 -0.452 0.000 0.289 54 N C -1.608 173.536 175.510 -0.610 0.000 1.103 54 N CA -0.337 52.361 53.050 -0.587 0.000 0.877 54 N CB 2.558 40.362 38.487 -1.138 0.000 1.419 54 N HN 0.238 8.521 8.380 -0.161 0.000 0.517 55 L N 2.254 123.304 121.223 -0.290 0.000 2.344 55 L HA 0.662 5.235 4.340 0.115 -0.165 0.272 55 L C -1.716 175.220 176.870 0.110 0.000 1.035 55 L CA -1.379 53.456 54.840 -0.009 0.000 0.807 55 L CB 2.419 44.508 42.059 0.050 0.000 1.237 55 L HN 0.412 8.536 8.230 -0.177 0.000 0.442 56 A N -0.294 122.677 122.820 0.252 0.000 2.520 56 A HA 0.358 4.960 4.320 0.470 0.000 0.298 56 A C -3.366 174.381 177.584 0.273 0.000 1.051 56 A CA -0.234 52.103 52.037 0.501 0.000 0.690 56 A CB 2.834 22.435 19.000 1.002 0.000 1.281 56 A HN 0.927 9.155 8.150 0.129 0.000 0.402 57 K N 1.132 121.620 120.400 0.147 0.000 2.371 57 K HA 1.110 5.762 4.320 0.200 -0.211 0.251 57 K C -1.030 175.288 176.600 -0.470 0.000 0.934 57 K CA -2.224 54.079 56.287 0.025 0.000 0.798 57 K CB 2.349 34.883 32.500 0.056 0.000 1.204 57 K HN -0.053 8.285 8.250 0.146 0.000 0.427 58 G N 1.960 110.238 108.800 -0.871 0.000 3.286 58 G HA2 0.347 3.455 3.960 -1.419 0.000 0.166 58 G HA3 0.347 2.879 3.960 -2.380 0.000 0.166 58 G C -1.788 172.490 174.900 -1.037 0.000 1.155 58 G CA -1.460 42.743 45.100 -1.495 0.000 0.871 58 G HN 0.152 8.287 8.290 -0.259 0.000 0.637 59 G N -2.984 105.324 108.800 -0.820 0.000 2.754 59 G HA2 0.213 2.804 3.960 -2.281 0.000 0.205 59 G HA3 0.213 3.662 3.960 -0.852 0.000 0.205 59 G C -0.684 174.076 174.900 -0.232 0.000 1.213 59 G CA 0.489 44.984 45.100 -1.009 0.000 0.616 59 G HN -0.017 7.923 8.290 -0.583 0.000 0.900 60 G N -0.230 108.584 108.800 0.023 0.000 2.736 60 G HA2 0.031 4.200 3.960 0.348 0.000 0.152 60 G HA3 0.031 4.069 3.960 0.129 0.000 0.152 60 G C -0.728 174.320 174.900 0.246 0.000 1.537 60 G CA 0.370 45.598 45.100 0.214 0.000 0.861 60 G HN -0.278 7.980 8.290 -0.054 0.000 0.736 61 D N 2.135 122.602 120.400 0.112 0.000 2.652 61 D HA -0.033 4.597 4.640 -0.017 0.000 0.247 61 D C -1.192 175.120 176.300 0.021 0.000 1.232 61 D CA -0.479 53.537 54.000 0.026 0.000 0.863 61 D CB -2.186 38.617 40.800 0.004 0.000 1.023 61 D HN 0.105 8.521 8.370 0.078 0.000 0.474 62 F N 3.306 123.164 119.950 -0.154 0.000 2.434 62 F HA 0.012 4.458 4.527 -0.134 0.000 0.358 62 F C -1.415 174.231 175.800 -0.256 0.000 1.136 62 F CA -0.011 57.904 58.000 -0.142 0.000 1.157 62 F CB 0.353 39.349 39.000 -0.008 0.000 1.167 62 F HN -0.380 7.927 8.300 0.180 0.101 0.539 63 T N 2.866 117.130 114.554 -0.483 0.000 2.912 63 T HA 0.210 4.254 4.350 -0.509 0.000 0.280 63 T C -0.013 174.229 174.700 -0.763 0.000 0.989 63 T CA -2.025 59.745 62.100 -0.549 0.000 0.995 63 T CB 2.649 71.267 68.868 -0.417 0.000 1.077 63 T HN -0.552 7.445 8.240 -0.405 0.000 0.531 64 G N 0.471 108.818 108.800 -0.755 0.000 2.418 64 G HA2 -0.352 3.086 3.960 -0.869 0.000 0.217 64 G HA3 -0.352 2.444 3.960 -1.940 0.000 0.217 64 G C 0.920 175.175 174.900 -1.075 0.000 1.158 64 G CA 1.788 46.178 45.100 -1.184 0.000 0.771 64 G HN 0.316 8.226 8.290 -0.633 0.000 0.545 65 R N 2.186 122.216 120.500 -0.783 0.000 2.080 65 R HA -0.406 3.644 4.340 -0.483 0.000 0.236 65 R C 1.987 177.976 176.300 -0.519 0.000 1.137 65 R CA 3.442 59.224 56.100 -0.530 0.000 0.943 65 R CB 0.046 30.131 30.300 -0.358 0.000 0.846 65 R HN 0.293 8.035 8.270 -0.704 0.106 0.431 66 A N -1.911 120.597 122.820 -0.520 0.000 1.917 66 A HA -0.306 3.831 4.320 -0.304 0.000 0.219 66 A C 1.917 179.137 177.584 -0.607 0.000 1.182 66 A CA 2.953 54.718 52.037 -0.455 0.000 0.633 66 A CB -0.960 17.811 19.000 -0.382 0.000 0.819 66 A HN -0.349 7.490 8.150 -0.519 0.000 0.448 67 A N -1.178 121.059 122.820 -0.971 0.000 1.865 67 A HA -0.311 3.662 4.320 -0.579 0.000 0.217 67 A C 2.188 178.777 177.584 -1.659 0.000 1.191 67 A CA 3.189 54.620 52.037 -1.011 0.000 0.623 67 A CB -0.762 17.774 19.000 -0.773 0.000 0.826 67 A HN 0.051 7.484 8.150 -1.072 0.073 0.444 68 V N -1.565 117.434 119.914 -1.525 0.000 2.332 68 V HA -0.590 2.225 4.120 -2.174 0.000 0.248 68 V C 2.387 178.066 176.094 -0.691 0.000 1.055 68 V CA 4.215 65.714 62.300 -1.335 0.000 1.038 68 V CB -1.330 30.113 31.823 -0.633 0.000 0.651 68 V HN 0.207 7.740 8.190 -1.095 0.000 0.450 69 Q N -0.668 118.848 119.800 -0.473 0.000 2.096 69 Q HA -0.352 3.905 4.340 -0.139 0.000 0.204 69 Q C 2.875 178.798 176.000 -0.129 0.000 0.982 69 Q CA 3.102 58.769 55.803 -0.226 0.000 0.850 69 Q CB -0.415 28.208 28.738 -0.192 0.000 0.901 69 Q HN 0.094 8.047 8.270 -0.529 0.000 0.422 70 L N -0.434 120.689 121.223 -0.167 0.000 2.083 70 L HA -0.159 4.248 4.340 0.111 0.000 0.209 70 L C 1.744 178.793 176.870 0.297 0.000 1.083 70 L CA 2.735 57.629 54.840 0.090 0.000 0.752 70 L CB -0.261 41.935 42.059 0.230 0.000 0.899 70 L HN 0.174 7.992 8.230 -0.354 0.199 0.433 71 W N -4.708 116.664 121.300 0.121 0.000 2.418 71 W HA -0.046 4.817 4.660 0.339 0.000 0.292 71 W C 2.865 179.495 176.519 0.185 0.000 1.213 71 W CA -0.599 56.828 57.345 0.136 0.000 1.283 71 W CB -1.003 28.372 29.460 -0.141 0.000 1.119 71 W HN -0.373 7.453 8.180 -0.387 0.123 0.542 72 V N 0.330 120.412 119.914 0.281 0.000 3.305 72 V HA -0.425 3.934 4.120 0.398 0.000 0.269 72 V C 1.778 177.971 176.094 0.165 0.000 1.157 72 V CA 2.874 65.329 62.300 0.258 0.000 1.157 72 V CB -0.805 31.123 31.823 0.174 0.000 0.772 72 V HN 0.229 8.421 8.190 0.131 0.076 0.498 73 S N 1.202 116.991 115.700 0.148 0.000 2.420 73 S HA -0.307 4.195 4.470 0.053 0.000 0.237 73 S C 1.133 175.785 174.600 0.086 0.000 1.023 73 S CA 3.066 61.325 58.200 0.099 0.000 0.991 73 S CB -0.437 62.828 63.200 0.108 0.000 0.792 73 S HN -0.093 8.153 8.310 0.163 0.162 0.488 74 E N -0.019 120.271 120.200 0.149 0.000 2.357 74 E HA -0.106 4.283 4.350 0.064 0.000 0.194 74 E C -0.124 176.468 176.600 -0.012 0.000 1.177 74 E CA 0.279 56.745 56.400 0.110 0.000 0.998 74 E CB -1.221 28.609 29.700 0.217 0.000 1.106 74 E HN -0.844 7.648 8.360 0.237 0.010 0.470 75 R N 0.848 121.279 120.500 -0.116 0.000 2.096 75 R HA -0.177 3.843 4.340 -0.535 0.000 0.229 75 R C -0.573 175.274 176.300 -0.754 0.000 1.134 75 R CA 5.214 61.027 56.100 -0.479 0.000 0.917 75 R CB -1.254 28.848 30.300 -0.330 0.000 0.832 75 R HN -0.055 8.023 8.270 -0.035 0.172 0.430 76 P HA 0.084 4.247 4.420 -0.428 0.000 0.242 76 P C -0.609 176.574 177.300 -0.194 0.000 1.197 76 P CA 1.235 64.143 63.100 -0.321 0.000 0.765 76 P CB -0.743 30.846 31.700 -0.184 0.000 0.936 77 S N -0.775 114.841 115.700 -0.141 0.000 2.478 77 S HA -0.077 4.388 4.470 -0.008 0.000 0.222 77 S C -0.046 174.589 174.600 0.058 0.000 1.008 77 S CA 1.192 59.380 58.200 -0.020 0.000 0.928 77 S CB 0.688 63.903 63.200 0.026 0.000 0.781 77 S HN -0.384 7.639 8.310 -0.170 0.185 0.518 78 Y N 0.581 120.802 120.300 -0.131 0.000 2.300 78 Y HA 0.092 4.682 4.550 0.066 0.000 0.328 78 Y C -1.846 174.084 175.900 0.051 0.000 1.270 78 Y CA -1.577 56.477 58.100 -0.077 0.000 1.352 78 Y CB 1.024 39.183 38.460 -0.502 0.000 1.286 78 Y HN -0.243 7.750 8.280 -0.219 0.155 0.536 79 N N -0.138 118.864 118.700 0.502 0.000 2.793 79 N HA 0.088 4.974 4.740 0.242 0.000 0.251 79 N C -0.691 174.992 175.510 0.288 0.000 1.308 79 N CA -0.777 52.453 53.050 0.300 0.000 0.781 79 N CB 1.287 39.845 38.487 0.118 0.000 1.439 79 N HN 0.331 9.142 8.380 0.719 0.000 0.562 80 Y N 6.516 126.998 120.300 0.303 0.000 2.315 80 Y HA -0.393 4.004 4.550 -0.254 0.000 0.288 80 Y C 0.854 176.738 175.900 -0.026 0.000 1.154 80 Y CA 3.245 61.360 58.100 0.025 0.000 1.229 80 Y CB 0.202 38.705 38.460 0.071 0.000 0.980 80 Y HN 0.460 9.111 8.280 0.619 0.000 0.540 81 A N -1.083 121.692 122.820 -0.076 0.000 2.032 81 A HA -0.262 3.991 4.320 -0.111 0.000 0.221 81 A C 0.852 178.334 177.584 -0.171 0.000 1.165 81 A CA 2.723 54.697 52.037 -0.104 0.000 0.645 81 A CB -0.846 18.146 19.000 -0.015 0.000 0.807 81 A HN -0.219 8.112 8.150 0.079 -0.135 0.453 82 T N -5.278 109.177 114.554 -0.164 0.000 3.044 82 T HA -0.044 4.223 4.350 -0.139 0.000 0.260 82 T C 0.092 174.662 174.700 -0.218 0.000 1.019 82 T CA -1.336 60.678 62.100 -0.142 0.000 0.921 82 T CB 1.165 70.007 68.868 -0.045 0.000 1.053 82 T HN -0.266 7.747 8.240 -0.117 0.157 0.533 83 N N 3.158 121.596 118.700 -0.435 0.000 2.707 83 N HA -0.522 3.599 4.740 -1.032 0.000 0.253 83 N C -1.494 173.918 175.510 -0.164 0.000 0.998 83 N CA 1.650 54.326 53.050 -0.624 0.000 0.751 83 N CB -0.622 37.434 38.487 -0.719 0.000 0.920 83 N HN -0.036 7.790 8.380 -0.547 0.226 0.539 84 Q N -6.388 113.487 119.800 0.125 0.000 2.737 84 Q HA 0.292 4.874 4.340 0.403 0.000 0.307 84 Q C -0.874 175.342 176.000 0.360 0.000 0.905 84 Q CA -1.719 54.256 55.803 0.286 0.000 0.753 84 Q CB 3.485 32.299 28.738 0.126 0.000 1.463 84 Q HN -0.806 7.537 8.270 0.135 0.009 0.455 85 c N 0.404 119.162 118.600 0.263 0.000 2.644 85 c HA 0.129 4.962 4.570 0.246 -0.116 0.417 85 c C 1.076 175.251 174.090 0.141 0.000 1.304 85 c CA 0.984 57.436 56.329 0.204 0.000 2.035 85 c CB -1.137 41.466 42.510 0.154 0.000 2.673 85 c HN 0.302 8.664 8.230 0.219 0.000 0.602 86 V N 4.470 124.454 119.914 0.117 0.000 3.139 86 V HA -0.107 4.051 4.120 0.064 0.000 0.307 86 V C 1.672 177.798 176.094 0.054 0.000 1.095 86 V CA 1.038 63.380 62.300 0.070 0.000 1.160 86 V CB 1.007 32.858 31.823 0.047 0.000 1.003 86 V HN 0.674 8.941 8.190 0.129 0.000 0.489 87 G N 4.533 113.355 108.800 0.037 0.000 2.909 87 G HA2 -0.038 3.941 3.960 0.031 0.000 0.269 87 G HA3 -0.038 3.935 3.960 0.021 0.000 0.269 87 G C -1.141 173.773 174.900 0.023 0.000 0.726 87 G CA 0.485 45.602 45.100 0.028 0.000 2.082 87 G HN 0.432 8.740 8.290 0.031 0.000 0.588 88 G N 0.662 109.479 108.800 0.029 0.000 2.753 88 G HA2 0.048 4.018 3.960 0.017 0.000 0.297 88 G HA3 0.048 4.021 3.960 0.021 0.000 0.297 88 G C -1.559 173.359 174.900 0.030 0.000 1.430 88 G CA -0.363 44.751 45.100 0.024 0.000 1.040 88 G HN -0.524 7.749 8.290 0.038 0.040 0.530 89 K N 2.607 123.021 120.400 0.024 0.000 2.132 89 K HA 0.003 4.337 4.320 0.025 0.000 0.240 89 K C -0.258 176.360 176.600 0.030 0.000 1.036 89 K CA -0.246 56.055 56.287 0.024 0.000 0.888 89 K CB 0.479 32.988 32.500 0.015 0.000 1.071 89 K HN 0.020 8.281 8.250 0.018 0.000 0.502 90 K N -1.568 118.847 120.400 0.025 0.000 5.294 90 K HA -0.194 4.132 4.320 0.011 0.000 0.344 90 K C -1.667 174.971 176.600 0.064 0.000 0.909 90 K CA 0.344 56.648 56.287 0.028 0.000 1.081 90 K CB -1.089 31.423 32.500 0.020 0.000 1.814 90 K HN 0.188 8.449 8.250 0.018 0.000 0.407 91 c N -6.345 112.303 118.600 0.079 0.000 2.859 91 c HA 0.200 4.874 4.570 0.174 0.000 0.256 91 c C 0.041 174.210 174.090 0.133 0.000 1.660 91 c CA -2.206 54.205 56.329 0.136 0.000 1.755 91 c CB -0.374 42.224 42.510 0.147 0.000 3.127 91 c HN -0.113 8.151 8.230 0.057 0.000 0.494 92 R N 1.693 122.241 120.500 0.080 0.000 3.752 92 R HA 0.274 4.645 4.340 0.053 0.000 0.291 92 R C -1.112 175.246 176.300 0.098 0.000 1.433 92 R CA -0.440 55.686 56.100 0.043 0.000 1.518 92 R CB -2.524 27.763 30.300 -0.022 0.000 1.413 92 R HN 0.068 8.371 8.270 0.055 0.000 0.676 93 H N -1.348 117.731 119.070 0.016 0.000 2.963 93 H HA 0.072 4.604 4.556 -0.154 -0.068 0.119 93 H C 0.380 175.734 175.328 0.043 0.000 1.241 93 H CA 0.817 56.852 56.048 -0.021 0.000 1.137 93 H CB 1.735 31.524 29.762 0.045 0.000 0.727 93 H HN -0.253 8.099 8.280 0.204 0.051 0.218 94 Y N 1.633 122.050 120.300 0.194 0.000 2.062 94 Y HA -0.490 4.131 4.550 0.118 0.000 0.273 94 Y C 1.020 176.904 175.900 -0.025 0.000 1.206 94 Y CA 3.829 61.989 58.100 0.100 0.000 1.125 94 Y CB -0.334 38.215 38.460 0.149 0.000 0.951 94 Y HN 0.159 8.734 8.280 0.492 0.000 0.501 95 T N -2.487 111.900 114.554 -0.279 0.000 2.653 95 T HA -0.693 3.375 4.350 -0.470 0.000 0.267 95 T C 1.487 176.056 174.700 -0.218 0.000 1.037 95 T CA 3.783 65.716 62.100 -0.278 0.000 1.159 95 T CB -0.754 68.112 68.868 -0.004 0.000 0.859 95 T HN -0.041 8.266 8.240 0.116 0.003 0.449 96 Q N -0.143 119.520 119.800 -0.227 0.000 2.049 96 Q HA -0.177 3.986 4.340 -0.296 0.000 0.198 96 Q C 3.061 178.815 176.000 -0.411 0.000 0.971 96 Q CA 2.355 57.959 55.803 -0.332 0.000 0.833 96 Q CB -0.286 28.221 28.738 -0.385 0.000 0.896 96 Q HN -0.299 7.716 8.270 -0.188 0.142 0.434 97 V N 1.715 121.432 119.914 -0.327 0.000 2.282 97 V HA -0.422 3.657 4.120 -0.069 0.000 0.249 97 V C 2.268 178.249 176.094 -0.187 0.000 1.057 97 V CA 3.923 66.108 62.300 -0.192 0.000 1.032 97 V CB -0.616 31.132 31.823 -0.125 0.000 0.645 97 V HN -0.409 7.543 8.190 -0.273 0.074 0.447 98 V N -3.350 116.310 119.914 -0.423 0.000 3.306 98 V HA -0.128 3.861 4.120 -0.219 0.000 0.264 98 V C -1.149 174.827 176.094 -0.197 0.000 1.149 98 V CA 0.892 62.951 62.300 -0.401 0.000 1.143 98 V CB 0.712 31.994 31.823 -0.902 0.000 0.767 98 V HN 0.082 7.874 8.190 -0.663 0.001 0.476 99 W N 1.209 122.305 121.300 -0.339 0.000 2.761 99 W HA -0.341 4.339 4.660 -0.182 -0.129 0.375 99 W C 0.866 177.311 176.519 -0.123 0.000 1.271 99 W CA 0.498 57.711 57.345 -0.220 0.000 1.281 99 W CB -0.253 29.053 29.460 -0.256 0.000 1.373 99 W HN -0.604 7.329 8.180 -0.065 0.208 0.587 100 R N 9.376 129.625 120.500 -0.418 0.000 2.103 100 R HA -0.503 3.736 4.340 -0.169 0.000 0.242 100 R C 0.885 176.995 176.300 -0.317 0.000 1.142 100 R CA 2.645 58.561 56.100 -0.307 0.000 0.960 100 R CB -0.409 29.723 30.300 -0.280 0.000 0.858 100 R HN 0.631 8.636 8.270 -0.441 0.000 0.439 101 N N -3.369 114.968 118.700 -0.606 0.000 2.223 101 N HA -0.184 4.436 4.740 -0.200 0.000 0.185 101 N C -0.334 175.171 175.510 -0.008 0.000 1.016 101 N CA 1.818 54.696 53.050 -0.286 0.000 0.863 101 N CB 0.486 38.843 38.487 -0.217 0.000 0.983 101 N HN 0.274 7.934 8.380 -1.189 0.006 0.429 102 S N -2.343 113.439 115.700 0.137 0.000 2.499 102 S HA 0.066 4.782 4.470 0.169 -0.145 0.275 102 S C 0.293 174.955 174.600 0.102 0.000 1.257 102 S CA -0.400 57.915 58.200 0.191 0.000 1.050 102 S CB 1.238 64.612 63.200 0.290 0.000 0.937 102 S HN -0.652 7.709 8.310 0.125 0.024 0.490 103 V N -1.675 118.285 119.914 0.077 0.000 3.570 103 V HA 0.479 4.632 4.120 0.055 0.000 0.257 103 V C -0.444 175.679 176.094 0.049 0.000 1.272 103 V CA -1.266 61.066 62.300 0.052 0.000 1.079 103 V CB 0.901 32.740 31.823 0.027 0.000 0.829 103 V HN -0.299 7.935 8.190 0.074 0.000 0.454 104 R N -0.079 120.445 120.500 0.041 0.000 2.531 104 R HA 0.112 4.438 4.340 -0.023 0.000 0.273 104 R C -1.234 175.065 176.300 -0.001 0.000 1.070 104 R CA -0.258 55.835 56.100 -0.010 0.000 1.112 104 R CB 1.280 31.547 30.300 -0.056 0.000 1.049 104 R HN -0.900 7.405 8.270 0.059 0.000 0.508 105 L N -0.224 120.923 121.223 -0.126 0.000 2.506 105 L HA 0.657 5.001 4.340 -0.274 -0.168 0.257 105 L C -2.439 174.026 176.870 -0.675 0.000 0.964 105 L CA -1.255 53.429 54.840 -0.261 0.000 0.836 105 L CB 4.694 46.712 42.059 -0.068 0.000 1.384 105 L HN -0.088 8.046 8.230 -0.160 0.000 0.410 106 G N 0.742 108.984 108.800 -0.930 0.000 2.733 106 G HA2 0.258 2.499 3.960 -2.864 0.000 0.297 106 G HA3 0.258 3.484 3.960 -1.201 0.013 0.297 106 G C -3.426 170.902 174.900 -0.954 0.000 1.452 106 G CA 0.754 44.975 45.100 -1.466 0.000 0.940 106 G HN -0.324 7.484 8.290 -0.802 0.000 0.547 107 c N -0.620 117.478 118.600 -0.836 0.000 3.154 107 c HA 0.756 5.212 4.570 -0.341 -0.091 0.312 107 c C -0.400 173.601 174.090 -0.149 0.000 1.349 107 c CA -1.490 54.550 56.329 -0.482 0.000 1.518 107 c CB 4.129 46.003 42.510 -1.061 0.000 1.934 107 c HN 0.264 7.857 8.230 -1.060 0.000 0.462 108 G N -0.703 108.143 108.800 0.077 0.000 2.733 108 G HA2 0.296 4.424 3.960 0.279 0.000 0.297 108 G HA3 0.296 4.480 3.960 0.200 -0.103 0.297 108 G C -3.411 171.744 174.900 0.424 0.000 1.422 108 G CA -0.097 45.157 45.100 0.256 0.000 0.942 108 G HN 0.702 9.066 8.290 0.125 0.000 0.510 109 R N 1.593 122.345 120.500 0.420 0.000 2.514 109 R HA 0.879 5.717 4.340 0.552 -0.167 0.301 109 R C -1.796 174.797 176.300 0.488 0.000 0.962 109 R CA -1.784 54.596 56.100 0.466 0.000 0.882 109 R CB 2.624 33.107 30.300 0.305 0.000 1.143 109 R HN 0.137 8.622 8.270 0.359 0.000 0.452 110 A N 5.791 128.963 122.820 0.586 0.000 2.515 110 A HA 0.371 4.941 4.320 0.417 0.000 0.298 110 A C -2.988 174.843 177.584 0.412 0.000 1.059 110 A CA -1.383 50.913 52.037 0.432 0.000 0.698 110 A CB 4.218 23.326 19.000 0.180 0.000 1.289 110 A HN 1.011 9.476 8.150 0.700 0.105 0.404 111 R N 1.471 121.943 120.500 -0.046 0.000 2.265 111 R HA 0.311 4.366 4.340 -0.632 -0.094 0.314 111 R C -0.156 176.029 176.300 -0.192 0.000 1.053 111 R CA -0.682 55.087 56.100 -0.552 0.000 0.931 111 R CB 0.933 30.528 30.300 -1.174 0.000 1.024 111 R HN 0.364 8.613 8.270 -0.035 0.000 0.457 112 c N 6.756 125.326 118.600 -0.050 0.000 2.703 112 c HA -0.086 4.675 4.570 0.049 -0.162 0.411 112 c C 1.459 175.503 174.090 -0.076 0.000 1.290 112 c CA -0.418 55.923 56.329 0.021 0.000 2.054 112 c CB -0.749 41.848 42.510 0.145 0.000 2.732 112 c HN 0.493 8.588 8.230 -0.042 0.110 0.650 113 N N 5.654 124.316 118.700 -0.063 0.000 3.105 113 N HA -0.258 4.425 4.740 -0.095 0.000 0.309 113 N C -1.021 174.420 175.510 -0.115 0.000 1.291 113 N CA 1.066 54.065 53.050 -0.085 0.000 1.153 113 N CB -1.689 36.756 38.487 -0.070 0.000 1.447 113 N HN 0.450 8.714 8.380 -0.030 0.098 0.555 114 N N -2.678 115.932 118.700 -0.150 0.000 2.278 114 N HA 0.020 4.628 4.740 -0.221 0.000 0.239 114 N C 0.623 175.974 175.510 -0.266 0.000 1.411 114 N CA -0.008 52.885 53.050 -0.261 0.000 0.908 114 N CB 1.320 39.559 38.487 -0.412 0.000 1.307 114 N HN -0.155 8.047 8.380 -0.125 0.103 0.522 115 G N 0.069 108.801 108.800 -0.113 0.000 2.458 115 G HA2 -0.412 3.517 3.960 -0.053 0.000 0.237 115 G HA3 -0.412 3.594 3.960 0.077 0.000 0.237 115 G C -1.072 173.901 174.900 0.121 0.000 1.113 115 G CA 0.958 46.060 45.100 0.003 0.000 0.655 115 G HN 0.016 8.233 8.290 -0.122 0.000 0.513 116 W N -0.500 120.751 121.300 -0.082 0.000 1.966 116 W HA 0.060 4.970 4.660 0.091 -0.196 0.367 116 W C -0.571 175.923 176.519 -0.043 0.000 1.451 116 W CA -1.703 55.644 57.345 0.005 0.000 1.538 116 W CB 0.236 29.715 29.460 0.031 0.000 1.251 116 W HN -0.839 7.315 8.180 0.146 0.114 0.671 117 W N -2.863 118.654 121.300 0.362 0.000 2.475 117 W HA 0.135 5.126 4.660 0.360 -0.116 0.317 117 W C -0.808 175.985 176.519 0.456 0.000 1.046 117 W CA -0.820 56.756 57.345 0.384 0.000 1.215 117 W CB 1.543 31.229 29.460 0.377 0.000 1.335 117 W HN 0.373 8.894 8.180 0.569 0.000 0.471 118 F N 3.601 123.867 119.950 0.527 0.000 2.399 118 F HA 0.481 5.409 4.527 0.456 -0.127 0.342 118 F C -1.630 174.484 175.800 0.523 0.000 1.106 118 F CA -0.297 57.980 58.000 0.462 0.000 1.196 118 F CB 2.587 41.780 39.000 0.321 0.000 1.163 118 F HN 0.999 9.743 8.300 0.741 0.000 0.547 119 I N 5.620 126.596 120.570 0.677 0.000 2.647 119 I HA 0.640 5.439 4.170 0.735 -0.188 0.295 119 I C -1.964 174.567 176.117 0.690 0.000 1.078 119 I CA -1.124 60.597 61.300 0.702 0.000 1.048 119 I CB 4.936 43.272 38.000 0.561 0.000 1.239 119 I HN 0.997 9.357 8.210 0.249 0.000 0.421 120 S N 3.696 119.787 115.700 0.653 0.000 2.599 120 S HA 0.584 5.413 4.470 0.427 -0.103 0.294 120 S C -2.159 172.593 174.600 0.253 0.000 1.094 120 S CA -2.092 56.397 58.200 0.480 0.000 0.931 120 S CB 2.591 66.117 63.200 0.545 0.000 1.093 120 S HN 0.572 9.235 8.310 0.588 0.000 0.488 121 c N 2.623 121.239 118.600 0.028 0.000 2.679 121 c HA 0.369 4.891 4.570 -0.335 -0.153 0.354 121 c C -1.434 172.228 174.090 -0.714 0.000 1.067 121 c CA -0.293 55.878 56.329 -0.264 0.000 1.317 121 c CB 2.505 45.050 42.510 0.059 0.000 1.843 121 c HN 0.819 9.373 8.230 -0.024 -0.338 0.459 122 N N 4.369 122.627 118.700 -0.738 0.000 2.515 122 N HA 0.334 4.878 4.740 -0.599 -0.164 0.279 122 N C -1.806 173.129 175.510 -0.957 0.000 1.164 122 N CA -0.026 52.600 53.050 -0.706 0.000 0.982 122 N CB 3.598 41.824 38.487 -0.435 0.000 1.170 122 N HN 0.497 8.521 8.380 -0.594 0.000 0.474 123 Y N -1.039 119.144 120.300 -0.194 0.000 2.513 123 Y HA 0.225 4.698 4.550 -0.128 0.000 0.340 123 Y C -1.652 174.164 175.900 -0.139 0.000 1.055 123 Y CA -0.981 57.038 58.100 -0.136 0.000 1.020 123 Y CB 3.825 42.238 38.460 -0.079 0.000 1.301 123 Y HN 0.252 8.401 8.280 -0.218 0.000 0.453 124 D N 0.005 120.434 120.400 0.049 0.000 2.547 124 D HA 0.419 5.045 4.640 -0.023 0.000 0.231 124 D C -1.781 174.552 176.300 0.057 0.000 1.099 124 D CA -3.541 50.462 54.000 0.005 0.000 0.901 124 D CB 3.749 44.520 40.800 -0.049 0.000 1.478 124 D HN 0.069 8.481 8.370 0.071 0.000 0.471 125 P HA -0.047 4.337 4.420 -0.059 0.000 0.271 125 P C -1.311 175.988 177.300 -0.002 0.000 1.233 125 P CA -0.104 62.998 63.100 0.004 0.000 0.795 125 P CB 0.522 32.235 31.700 0.022 0.000 0.936 126 V N -6.431 113.377 119.914 -0.176 0.000 3.061 126 V HA -0.259 3.708 4.120 -0.254 0.000 0.306 126 V C -0.147 175.702 176.094 -0.407 0.000 1.118 126 V CA 0.751 62.862 62.300 -0.314 0.000 1.231 126 V CB 0.227 31.747 31.823 -0.505 0.000 0.956 126 V HN -0.077 7.968 8.190 -0.242 0.000 0.499 127 G N 0.673 109.039 108.800 -0.724 0.000 2.694 127 G HA2 0.096 2.255 3.960 -3.002 0.000 0.290 127 G HA3 0.096 3.038 3.960 -1.805 -0.065 0.290 127 G C -2.006 172.161 174.900 -1.223 0.000 1.386 127 G CA -1.581 42.460 45.100 -1.766 0.000 0.872 127 G HN -0.136 7.842 8.290 -0.505 0.010 0.475 128 N N -2.243 115.542 118.700 -1.525 0.000 2.714 128 N HA -0.382 4.074 4.740 -0.473 0.000 0.250 128 N C -1.592 173.677 175.510 -0.403 0.000 1.117 128 N CA 1.306 53.957 53.050 -0.664 0.000 0.719 128 N CB -0.830 37.458 38.487 -0.332 0.000 1.081 128 N HN 0.237 7.030 8.380 -2.645 0.000 0.557 129 W N -2.090 118.733 121.300 -0.795 0.000 2.390 129 W HA 0.017 4.538 4.660 -0.231 0.000 0.312 129 W C -1.686 174.806 176.519 -0.045 0.000 1.123 129 W CA -1.207 55.943 57.345 -0.324 0.000 1.202 129 W CB 0.862 30.151 29.460 -0.285 0.000 1.251 129 W HN -0.610 6.791 8.180 -1.268 0.018 0.511 130 I N 5.169 125.538 120.570 -0.336 0.000 2.648 130 I HA -0.271 3.785 4.170 -0.189 0.000 0.284 130 I C 0.193 175.662 176.117 -1.079 0.000 1.153 130 I CA 1.631 62.664 61.300 -0.445 0.000 1.426 130 I CB 0.563 38.381 38.000 -0.304 0.000 1.381 130 I HN 0.257 8.292 8.210 -0.292 0.000 0.571 131 G N 5.320 113.763 108.800 -0.595 0.000 4.241 131 G HA2 -0.143 3.594 3.960 -0.373 0.000 0.193 131 G HA3 -0.143 3.421 3.960 -0.661 0.000 0.193 131 G C -1.342 173.560 174.900 0.003 0.000 1.789 131 G CA -0.111 44.724 45.100 -0.440 0.000 1.025 131 G HN 0.249 8.376 8.290 -0.272 0.000 0.346 132 Q N 1.124 121.051 119.800 0.211 0.000 2.486 132 Q HA 0.371 4.764 4.340 0.088 0.000 0.274 132 Q C -1.744 174.320 176.000 0.107 0.000 1.076 132 Q CA -1.287 54.618 55.803 0.170 0.000 0.872 132 Q CB 2.056 30.908 28.738 0.191 0.000 1.383 132 Q HN 0.096 8.569 8.270 0.340 0.000 0.478 133 R N -0.293 120.166 120.500 -0.069 0.000 2.349 133 R HA 0.243 4.604 4.340 0.035 0.000 0.299 133 R C -0.459 175.616 176.300 -0.374 0.000 1.027 133 R CA -2.473 53.576 56.100 -0.086 0.000 0.958 133 R CB 0.517 30.793 30.300 -0.040 0.000 1.047 133 R HN 0.369 8.586 8.270 -0.088 0.000 0.468 134 P HA -0.077 3.776 4.420 -0.944 0.000 0.214 134 P C -1.457 175.772 177.300 -0.118 0.000 1.162 134 P CA 1.399 64.356 63.100 -0.238 0.000 0.874 134 P CB 0.477 32.298 31.700 0.202 0.000 0.784 135 Y N 0.000 120.239 120.300 -0.102 0.000 2.660 135 Y HA 0.000 4.486 4.550 -0.107 0.000 0.201 135 Y CA 0.000 58.087 58.100 -0.021 0.000 1.940 135 Y CB 0.000 38.499 38.460 0.065 0.000 1.050 135 Y HN 0.000 8.564 8.280 0.473 0.000 0.758