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 1c5u_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 4.175 4.170 0.008 0.000 0.288 16 I C 0.000 176.098 176.117 -0.032 0.000 1.063 16 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 16 I CB 0.000 37.956 38.000 -0.074 0.000 1.214 17 V N 5.409 125.319 119.914 -0.007 0.000 2.459 17 V HA 0.285 4.525 4.120 -0.024 -0.135 0.295 17 V C 0.419 176.514 176.094 0.002 0.000 1.029 17 V CA -1.754 60.541 62.300 -0.009 0.000 0.874 17 V CB 1.112 32.935 31.823 0.001 0.000 0.985 17 V HN 0.837 9.036 8.190 0.016 0.000 0.438 18 G N 6.901 115.698 108.800 -0.006 0.000 2.176 18 G HA2 -0.393 3.564 3.960 -0.006 0.000 0.252 18 G HA3 -0.393 3.714 3.960 -0.017 -0.157 0.252 18 G C -0.725 174.187 174.900 0.020 0.000 1.024 18 G CA 0.469 45.566 45.100 -0.004 0.000 0.755 18 G HN 0.764 9.047 8.290 -0.011 0.000 0.507 19 G N -0.868 107.943 108.800 0.018 0.000 2.828 19 G HA2 0.605 4.631 3.960 0.109 0.000 0.244 19 G HA3 0.605 4.613 3.960 -0.069 -0.089 0.244 19 G C -1.606 173.351 174.900 0.095 0.000 1.365 19 G CA -1.215 43.904 45.100 0.030 0.000 1.041 19 G HN -0.611 7.650 8.290 -0.004 0.026 0.560 20 Y N -6.067 114.214 120.300 -0.032 0.000 2.638 20 Y HA 0.451 4.983 4.550 -0.029 0.000 0.339 20 Y C -2.010 173.864 175.900 -0.044 0.000 1.084 20 Y CA -2.708 55.373 58.100 -0.033 0.000 1.068 20 Y CB 1.477 39.921 38.460 -0.027 0.000 1.294 20 Y HN 0.293 8.281 8.280 -0.487 0.000 0.480 21 T N 2.948 117.562 114.554 0.101 0.000 2.779 21 T HA 0.009 4.443 4.350 -0.098 -0.142 0.296 21 T C 0.317 175.048 174.700 0.052 0.000 0.938 21 T CA 1.742 63.844 62.100 0.004 0.000 1.119 21 T CB -0.159 68.736 68.868 0.045 0.000 0.891 21 T HN 0.192 8.547 8.240 0.192 0.000 0.526 22 c N 6.762 125.288 118.600 -0.124 0.000 2.413 22 c HA -0.106 4.458 4.570 -0.010 0.000 0.277 22 c C 0.772 174.886 174.090 0.040 0.000 1.228 22 c CA 1.019 57.307 56.329 -0.069 0.000 1.731 22 c CB -0.560 41.839 42.510 -0.186 0.000 2.042 22 c HN 0.580 8.683 8.230 -0.211 0.000 0.468 23 G N -2.354 106.446 108.800 0.001 0.000 2.697 23 G HA2 -0.207 3.769 3.960 0.026 0.000 0.684 23 G HA3 -0.207 3.772 3.960 0.032 0.000 0.684 23 G C -2.360 172.538 174.900 -0.002 0.000 1.274 23 G CA -0.883 44.229 45.100 0.019 0.000 0.806 23 G HN -0.439 7.829 8.290 -0.036 0.000 0.644 24 A N 2.907 125.735 122.820 0.013 0.000 2.548 24 A HA -0.194 4.355 4.320 0.023 -0.215 0.247 24 A C -0.141 177.446 177.584 0.005 0.000 1.067 24 A CA 1.000 53.048 52.037 0.018 0.000 0.757 24 A CB 0.098 19.115 19.000 0.029 0.000 0.996 24 A HN 0.295 8.457 8.150 0.020 0.000 0.504 25 N N -1.737 116.962 118.700 -0.001 0.000 2.721 25 N HA -0.377 4.348 4.740 -0.026 0.000 0.249 25 N C 0.214 175.702 175.510 -0.036 0.000 1.072 25 N CA 1.428 54.468 53.050 -0.017 0.000 0.710 25 N CB -1.123 37.367 38.487 0.005 0.000 0.993 25 N HN 0.558 8.944 8.380 0.010 0.000 0.547 26 T N -3.814 110.708 114.554 -0.053 0.000 3.065 26 T HA -0.013 4.327 4.350 -0.017 0.000 0.252 26 T C -0.330 174.313 174.700 -0.095 0.000 1.099 26 T CA 1.234 63.309 62.100 -0.041 0.000 1.063 26 T CB 0.719 69.580 68.868 -0.012 0.000 0.948 26 T HN -0.483 7.701 8.240 -0.060 0.020 0.506 27 V N 2.116 121.908 119.914 -0.203 0.000 2.271 27 V HA 0.360 4.198 4.120 -0.470 0.000 0.259 27 V C -1.200 174.576 176.094 -0.529 0.000 1.030 27 V CA -3.478 58.540 62.300 -0.470 0.000 0.957 27 V CB 0.665 32.196 31.823 -0.486 0.000 1.186 27 V HN -0.367 7.663 8.190 -0.175 0.056 0.471 28 P HA 0.040 4.494 4.420 -0.096 -0.091 0.230 28 P C 0.100 177.347 177.300 -0.088 0.000 1.158 28 P CA 1.614 64.637 63.100 -0.128 0.000 0.769 28 P CB 0.084 31.780 31.700 -0.006 0.000 0.807 29 Y N -5.795 114.530 120.300 0.042 0.000 2.482 29 Y HA 0.529 5.288 4.550 0.057 -0.175 0.270 29 Y C -0.537 175.401 175.900 0.064 0.000 1.152 29 Y CA -3.511 54.620 58.100 0.051 0.000 1.292 29 Y CB -1.308 37.178 38.460 0.043 0.000 1.070 29 Y HN -0.395 7.307 8.280 -0.862 0.060 0.528 30 Q N 2.685 122.354 119.800 -0.219 0.000 2.332 30 Q HA 0.183 4.709 4.340 0.085 -0.134 0.263 30 Q C -0.287 175.792 176.000 0.132 0.000 0.979 30 Q CA 0.231 56.012 55.803 -0.037 0.000 0.885 30 Q CB 1.209 29.821 28.738 -0.210 0.000 1.218 30 Q HN -0.609 7.186 8.270 -0.510 0.169 0.405 31 V N 1.166 121.200 119.914 0.201 0.000 3.001 31 V HA 0.752 5.113 4.120 0.205 -0.118 0.314 31 V C -2.051 174.211 176.094 0.279 0.000 1.099 31 V CA -2.857 59.566 62.300 0.205 0.000 0.989 31 V CB 4.106 35.999 31.823 0.117 0.000 1.040 31 V HN 0.343 8.648 8.190 0.192 0.000 0.434 32 S N 2.034 117.814 115.700 0.134 0.000 2.473 32 S HA 0.429 5.148 4.470 0.220 -0.117 0.307 32 S C -1.311 173.186 174.600 -0.172 0.000 1.094 32 S CA -1.790 56.423 58.200 0.022 0.000 1.070 32 S CB 1.604 64.613 63.200 -0.318 0.000 1.019 32 S HN 0.006 8.359 8.310 0.072 0.000 0.480 33 L N 6.257 127.243 121.223 -0.396 0.000 2.275 33 L HA 0.589 4.871 4.340 -0.322 -0.135 0.288 33 L C -1.516 174.941 176.870 -0.688 0.000 1.046 33 L CA -0.936 53.559 54.840 -0.575 0.000 0.805 33 L CB 1.145 42.653 42.059 -0.919 0.000 1.193 33 L HN 0.888 8.834 8.230 -0.473 0.000 0.426 38 G N -0.225 108.321 108.800 -0.423 0.000 2.218 38 G HA2 -0.233 3.643 3.960 -0.139 0.000 0.216 38 G HA3 -0.233 3.662 3.960 -0.107 0.000 0.216 38 G C -1.699 173.145 174.900 -0.093 0.000 0.994 38 G CA 0.187 45.162 45.100 -0.209 0.000 0.637 38 G HN 0.295 8.693 8.290 -0.347 -0.316 0.505 39 Y N -7.011 113.268 120.300 -0.034 0.000 2.702 39 Y HA 0.229 4.744 4.550 -0.059 0.000 0.336 39 Y C -2.462 173.452 175.900 0.023 0.000 1.203 39 Y CA -3.441 54.644 58.100 -0.026 0.000 1.072 39 Y CB 0.828 39.273 38.460 -0.025 0.000 1.327 39 Y HN -1.257 6.529 8.280 -0.831 -0.005 0.456 40 H N 2.319 121.400 119.070 0.017 0.000 2.722 40 H HA 0.097 4.697 4.556 -0.236 -0.186 0.328 40 H C -0.300 175.118 175.328 0.149 0.000 1.067 40 H CA -0.349 55.642 56.048 -0.094 0.000 1.447 40 H CB 0.551 30.189 29.762 -0.206 0.000 1.469 40 H HN 0.277 8.681 8.280 0.208 0.000 0.544 41 F N 2.259 121.856 119.950 -0.587 0.000 2.880 41 F HA 0.336 4.802 4.527 -0.103 0.000 0.346 41 F C -1.574 173.998 175.800 -0.380 0.000 1.054 41 F CA -0.816 57.012 58.000 -0.287 0.000 1.151 41 F CB 1.492 40.465 39.000 -0.045 0.000 1.066 41 F HN -0.005 7.632 8.300 -1.105 0.000 0.566 42 c N -1.372 116.544 118.600 -1.140 0.000 3.292 42 c HA 0.314 4.819 4.570 -0.201 -0.055 0.338 42 c C -1.757 172.123 174.090 -0.350 0.000 1.323 42 c CA -0.091 55.916 56.329 -0.536 0.000 1.232 42 c CB 3.950 46.209 42.510 -0.418 0.000 1.517 42 c HN -0.811 6.450 8.230 -1.614 0.000 0.470 43 G N -0.825 107.970 108.800 -0.009 0.000 2.653 43 G HA2 0.819 5.091 3.960 0.243 0.000 0.309 43 G HA3 0.819 4.923 3.960 0.240 0.000 0.309 43 G C -2.494 172.438 174.900 0.053 0.000 1.280 43 G CA -1.623 43.572 45.100 0.157 0.000 1.032 43 G HN 0.824 9.121 8.290 0.011 0.000 0.504 44 G N -3.938 104.926 108.800 0.107 0.000 2.495 44 G HA2 0.536 4.817 3.960 0.083 0.000 0.294 44 G HA3 0.536 4.534 3.960 0.062 0.000 0.294 44 G C -2.959 172.029 174.900 0.147 0.000 1.397 44 G CA 0.323 45.478 45.100 0.092 0.000 0.790 44 G HN -0.551 7.838 8.290 0.165 0.000 0.486 45 S N -0.759 115.033 115.700 0.152 0.000 2.521 45 S HA 0.837 5.669 4.470 0.270 -0.200 0.295 45 S C -1.459 173.246 174.600 0.174 0.000 1.098 45 S CA -0.935 57.388 58.200 0.204 0.000 0.999 45 S CB 3.906 67.215 63.200 0.181 0.000 1.034 45 S HN 0.436 8.823 8.310 0.128 0.000 0.483 46 L N 5.792 127.134 121.223 0.197 0.000 2.281 46 L HA 0.266 4.810 4.340 0.147 -0.116 0.285 46 L C -0.638 176.318 176.870 0.142 0.000 1.074 46 L CA -0.439 54.497 54.840 0.160 0.000 0.817 46 L CB 1.183 43.334 42.059 0.154 0.000 1.168 46 L HN 0.429 8.815 8.230 0.259 0.000 0.434 47 I N 0.245 120.896 120.570 0.135 0.000 3.854 47 I HA 0.409 4.778 4.170 0.069 -0.157 0.312 47 I C -0.827 175.349 176.117 0.098 0.000 1.273 47 I CA -0.275 61.083 61.300 0.096 0.000 1.298 47 I CB 0.713 38.759 38.000 0.077 0.000 1.071 47 I HN 0.314 8.621 8.210 0.162 0.000 0.428 48 N N -3.389 115.391 118.700 0.134 0.000 3.227 48 N HA 0.105 4.901 4.740 0.093 0.000 0.241 48 N C -0.297 175.289 175.510 0.125 0.000 1.480 48 N CA -0.487 52.636 53.050 0.122 0.000 0.886 48 N CB 1.005 39.571 38.487 0.131 0.000 1.406 48 N HN -0.951 7.524 8.380 0.158 0.000 0.514 49 S N -1.529 114.229 115.700 0.097 0.000 2.440 49 S HA -0.296 4.210 4.470 0.059 0.000 0.238 49 S C 0.722 175.345 174.600 0.038 0.000 1.010 49 S CA 3.080 61.319 58.200 0.064 0.000 0.972 49 S CB -0.033 63.195 63.200 0.047 0.000 0.774 49 S HN 0.541 8.905 8.310 0.090 0.000 0.501 50 Q N -2.391 117.443 119.800 0.057 0.000 2.246 50 Q HA 0.232 4.489 4.340 -0.139 0.000 0.222 50 Q C -1.166 174.649 176.000 -0.309 0.000 0.851 50 Q CA 0.212 55.943 55.803 -0.120 0.000 0.945 50 Q CB 1.190 29.849 28.738 -0.130 0.000 1.122 50 Q HN 0.098 8.415 8.270 0.145 0.039 0.508 51 W N -2.087 119.217 121.300 0.006 0.000 2.844 51 W HA 0.594 5.434 4.660 0.002 -0.178 0.340 51 W C -1.468 175.062 176.519 0.018 0.000 1.093 51 W CA -0.849 56.498 57.345 0.003 0.000 1.212 51 W CB 3.752 33.201 29.460 -0.018 0.000 1.422 51 W HN -0.575 7.747 8.180 0.236 0.000 0.515 52 V N 1.584 121.662 119.914 0.272 0.000 2.735 52 V HA 0.825 5.229 4.120 0.171 -0.182 0.310 52 V C -1.499 174.710 176.094 0.192 0.000 1.061 52 V CA -1.772 60.638 62.300 0.182 0.000 0.913 52 V CB 3.818 35.705 31.823 0.107 0.000 1.005 52 V HN 0.858 9.231 8.190 0.304 0.000 0.428 53 V N 1.952 121.956 119.914 0.149 0.000 2.555 53 V HA 1.030 5.419 4.120 0.152 -0.179 0.302 53 V C -1.690 174.465 176.094 0.101 0.000 1.038 53 V CA -2.820 59.560 62.300 0.132 0.000 0.887 53 V CB 2.367 34.260 31.823 0.117 0.000 0.991 53 V HN 0.611 8.885 8.190 0.139 0.000 0.434 54 S N 4.402 120.151 115.700 0.081 0.000 2.903 54 S HA 0.570 5.249 4.470 0.043 -0.183 0.314 54 S C -1.823 172.775 174.600 -0.003 0.000 1.177 54 S CA -2.444 55.777 58.200 0.034 0.000 0.859 54 S CB 2.431 65.637 63.200 0.010 0.000 1.265 54 S HN 0.495 8.864 8.310 0.097 0.000 0.584 55 A N -0.551 122.226 122.820 -0.071 0.000 2.306 55 A HA 0.434 4.854 4.320 -0.083 -0.150 0.314 55 A C 0.561 178.029 177.584 -0.194 0.000 1.164 55 A CA -1.572 50.386 52.037 -0.133 0.000 0.822 55 A CB 1.440 20.306 19.000 -0.223 0.000 1.130 55 A HN 0.311 8.408 8.150 -0.088 0.000 0.496 56 A N 5.136 127.792 122.820 -0.273 0.000 1.972 56 A HA -0.259 3.911 4.320 -0.251 0.000 0.219 56 A C 1.360 178.721 177.584 -0.372 0.000 1.169 56 A CA 2.867 54.622 52.037 -0.470 0.000 0.635 56 A CB -0.471 17.854 19.000 -1.125 0.000 0.810 56 A HN 0.627 8.641 8.150 -0.249 -0.013 0.446 57 H N -4.523 114.414 119.070 -0.223 0.000 2.559 57 H HA -0.081 4.530 4.556 0.092 0.000 0.273 57 H C 0.224 175.611 175.328 0.100 0.000 1.000 57 H CA 1.583 57.654 56.048 0.039 0.000 1.195 57 H CB -1.115 28.736 29.762 0.149 0.000 1.368 57 H HN 0.144 8.634 8.280 -0.150 -0.300 0.592 58 c N -1.698 116.804 118.600 -0.163 0.000 2.697 58 c HA -0.049 4.591 4.570 0.117 0.000 0.267 58 c C -0.887 173.293 174.090 0.149 0.000 1.278 58 c CA 0.400 56.745 56.329 0.027 0.000 1.708 58 c CB -1.531 40.963 42.510 -0.028 0.000 1.860 58 c HN -0.544 7.345 8.230 -0.243 0.194 0.589 59 Y N 2.411 122.713 120.300 0.003 0.000 2.717 59 Y HA -0.289 4.283 4.550 0.036 0.000 0.330 59 Y C -1.183 174.704 175.900 -0.022 0.000 1.217 59 Y CA 1.571 59.676 58.100 0.009 0.000 1.506 59 Y CB 0.632 39.080 38.460 -0.020 0.000 1.268 59 Y HN -0.355 7.826 8.280 0.149 0.188 0.561 60 K N 7.503 127.288 120.400 -1.025 0.000 2.556 60 K HA 0.210 4.002 4.320 -0.879 0.000 0.274 60 K C -1.950 174.157 176.600 -0.821 0.000 0.966 60 K CA -1.634 54.121 56.287 -0.886 0.000 0.865 60 K CB 3.341 35.446 32.500 -0.659 0.000 1.444 60 K HN 0.138 7.893 8.250 -0.825 0.000 0.433 61 S N 0.034 115.417 115.700 -0.527 0.000 2.541 61 S HA 0.056 4.411 4.470 -0.191 0.000 0.283 61 S C 0.897 175.380 174.600 -0.195 0.000 1.196 61 S CA -0.096 57.953 58.200 -0.251 0.000 1.062 61 S CB 0.262 63.385 63.200 -0.127 0.000 1.009 61 S HN 0.097 8.127 8.310 -0.465 0.000 0.502 62 G N 3.994 112.721 108.800 -0.121 0.000 2.303 62 G HA2 -0.346 3.568 3.960 -0.077 0.000 0.260 62 G HA3 -0.346 3.542 3.960 -0.119 0.000 0.260 62 G C -1.911 172.928 174.900 -0.102 0.000 1.106 62 G CA -0.236 44.800 45.100 -0.106 0.000 0.900 62 G HN 0.400 8.639 8.290 -0.085 0.000 0.495 63 I N -0.984 119.549 120.570 -0.063 0.000 2.428 63 I HA 0.145 4.452 4.170 0.018 -0.126 0.296 63 I C -1.988 174.104 176.117 -0.042 0.000 0.985 63 I CA -1.092 60.202 61.300 -0.011 0.000 1.260 63 I CB 1.577 39.605 38.000 0.046 0.000 1.389 63 I HN -0.452 7.723 8.210 -0.059 0.000 0.484 64 Q N 5.654 125.416 119.800 -0.064 0.000 2.353 64 Q HA 0.496 4.907 4.340 -0.061 -0.107 0.268 64 Q C -1.807 174.129 176.000 -0.106 0.000 1.045 64 Q CA -1.437 54.313 55.803 -0.089 0.000 0.811 64 Q CB 4.068 32.723 28.738 -0.138 0.000 1.305 64 Q HN 0.323 8.559 8.270 -0.058 0.000 0.447 65 V N 6.838 126.711 119.914 -0.067 0.000 2.427 65 V HA 0.346 4.540 4.120 -0.092 -0.130 0.286 65 V C -1.274 174.814 176.094 -0.010 0.000 1.034 65 V CA -0.389 61.880 62.300 -0.052 0.000 0.893 65 V CB 1.292 33.104 31.823 -0.018 0.000 0.982 65 V HN 1.020 9.080 8.190 -0.040 0.106 0.452 66 R N 6.243 126.727 120.500 -0.026 0.000 2.360 66 R HA 0.694 5.388 4.340 0.288 -0.181 0.318 66 R C -1.077 175.299 176.300 0.126 0.000 0.950 66 R CA -1.307 54.847 56.100 0.091 0.000 0.837 66 R CB 1.586 31.811 30.300 -0.124 0.000 1.165 66 R HN 0.735 8.963 8.270 -0.069 0.000 0.458 70 E N -0.640 119.662 120.200 0.171 0.000 2.319 70 E HA 0.135 4.577 4.350 0.152 0.000 0.268 70 E C -1.792 174.993 176.600 0.308 0.000 1.050 70 E CA 0.071 56.596 56.400 0.209 0.000 0.878 70 E CB 1.383 31.173 29.700 0.150 0.000 1.066 70 E HN -0.604 7.834 8.360 0.193 0.038 0.406 71 D N 1.525 122.083 120.400 0.263 0.000 3.045 71 D HA 0.062 4.899 4.640 0.328 0.000 0.196 71 D C -1.079 175.424 176.300 0.338 0.000 1.520 71 D CA 0.925 55.089 54.000 0.273 0.000 1.466 71 D CB 2.460 43.339 40.800 0.131 0.000 1.152 71 D HN 0.061 8.542 8.370 0.184 0.000 0.254 72 N N 0.922 119.732 118.700 0.182 0.000 2.430 72 N HA 0.198 5.188 4.740 0.189 -0.137 0.265 72 N C 2.136 177.660 175.510 0.025 0.000 1.100 72 N CA -0.344 52.785 53.050 0.131 0.000 0.961 72 N CB 0.789 39.325 38.487 0.082 0.000 1.075 72 N HN -0.275 8.524 8.380 0.134 -0.338 0.478 73 I N 0.385 120.881 120.570 -0.123 0.000 3.564 73 I HA -0.032 4.147 4.170 -0.245 -0.157 0.294 73 I C -0.630 175.401 176.117 -0.144 0.000 1.289 73 I CA 1.079 62.207 61.300 -0.287 0.000 1.325 73 I CB -0.749 36.843 38.000 -0.681 0.000 1.039 73 I HN 0.539 8.689 8.210 -0.101 0.000 0.474 74 N N -1.843 116.820 118.700 -0.062 0.000 2.184 74 N HA 0.168 4.886 4.740 -0.037 0.000 0.206 74 N C -1.089 174.427 175.510 0.009 0.000 1.151 74 N CA -0.180 52.855 53.050 -0.025 0.000 0.878 74 N CB 2.141 40.622 38.487 -0.009 0.000 1.014 74 N HN -0.014 8.642 8.380 -0.038 -0.298 0.512 75 V N 0.447 120.375 119.914 0.023 0.000 2.577 75 V HA 0.051 4.191 4.120 0.034 0.000 0.303 75 V C -1.364 174.761 176.094 0.052 0.000 1.042 75 V CA -1.007 61.315 62.300 0.036 0.000 0.872 75 V CB 3.085 34.928 31.823 0.034 0.000 0.998 75 V HN -0.858 7.358 8.190 0.016 -0.016 0.423 76 V N 7.709 127.655 119.914 0.053 0.000 2.387 76 V HA -0.194 4.188 4.120 0.070 -0.220 0.260 76 V C 0.324 176.427 176.094 0.014 0.000 1.054 76 V CA 0.656 62.982 62.300 0.043 0.000 0.967 76 V CB -0.339 31.500 31.823 0.027 0.000 1.036 76 V HN 0.293 8.511 8.190 0.046 0.000 0.481 77 E N 9.043 129.251 120.200 0.014 0.000 2.474 77 E HA 0.033 4.388 4.350 0.010 0.000 0.195 77 E C 0.533 177.128 176.600 -0.009 0.000 1.039 77 E CA -0.049 56.356 56.400 0.009 0.000 0.881 77 E CB 0.263 29.978 29.700 0.025 0.000 0.970 77 E HN 0.315 9.091 8.360 0.023 -0.401 0.486 78 G N -1.129 107.652 108.800 -0.033 0.000 2.259 78 G HA2 -0.351 3.571 3.960 -0.062 0.000 0.217 78 G HA3 -0.351 3.590 3.960 -0.031 0.000 0.217 78 G C 0.050 174.917 174.900 -0.055 0.000 1.001 78 G CA 0.423 45.495 45.100 -0.047 0.000 0.627 78 G HN -0.051 8.358 8.290 -0.044 -0.145 0.501 79 N N 0.368 119.044 118.700 -0.040 0.000 2.235 79 N HA 0.111 4.827 4.740 -0.039 0.000 0.209 79 N C -1.158 174.322 175.510 -0.049 0.000 1.122 79 N CA -0.359 52.671 53.050 -0.034 0.000 0.845 79 N CB 0.652 39.137 38.487 -0.003 0.000 1.004 79 N HN 0.407 8.718 8.380 -0.023 0.055 0.499 80 E N -0.093 120.044 120.200 -0.105 0.000 2.318 80 E HA 0.294 4.865 4.350 -0.025 -0.236 0.265 80 E C -0.299 176.146 176.600 -0.259 0.000 1.069 80 E CA -0.160 56.149 56.400 -0.151 0.000 0.893 80 E CB 0.723 30.258 29.700 -0.274 0.000 1.076 80 E HN -0.452 7.767 8.360 -0.125 0.067 0.414 81 Q N 0.295 120.006 119.800 -0.148 0.000 2.274 81 Q HA 0.303 4.518 4.340 -0.209 0.000 0.268 81 Q C -1.391 174.679 176.000 0.116 0.000 1.015 81 Q CA -1.145 54.597 55.803 -0.101 0.000 0.775 81 Q CB 3.144 31.873 28.738 -0.016 0.000 1.256 81 Q HN 0.301 8.574 8.270 0.005 0.000 0.442 82 F N 3.697 123.629 119.950 -0.030 0.000 2.402 82 F HA 0.840 5.528 4.527 -0.044 -0.187 0.355 82 F C 0.122 175.899 175.800 -0.039 0.000 1.123 82 F CA -1.668 56.308 58.000 -0.040 0.000 1.021 82 F CB 1.845 40.820 39.000 -0.043 0.000 1.160 82 F HN 0.292 8.558 8.300 -0.056 0.000 0.451 83 I N 3.854 124.503 120.570 0.132 0.000 2.545 83 I HA 0.336 4.533 4.170 0.045 0.000 0.292 83 I C -1.031 175.090 176.117 0.006 0.000 1.040 83 I CA -1.344 59.984 61.300 0.046 0.000 1.068 83 I CB 4.156 42.167 38.000 0.018 0.000 1.251 83 I HN 0.933 9.217 8.210 0.123 0.000 0.424 84 S N 6.153 121.846 115.700 -0.010 0.000 2.617 84 S HA 0.174 4.730 4.470 -0.036 -0.108 0.269 84 S C -0.739 173.832 174.600 -0.050 0.000 1.292 84 S CA 0.515 58.696 58.200 -0.032 0.000 1.010 84 S CB 1.150 64.332 63.200 -0.031 0.000 0.944 84 S HN 0.493 8.800 8.310 -0.005 0.000 0.536 85 A N 2.047 124.836 122.820 -0.052 0.000 2.327 85 A HA 0.320 4.714 4.320 -0.097 -0.132 0.283 85 A C -0.319 177.223 177.584 -0.070 0.000 1.127 85 A CA -0.640 51.355 52.037 -0.069 0.000 0.810 85 A CB 1.023 19.999 19.000 -0.041 0.000 1.066 85 A HN -0.160 7.963 8.150 -0.045 0.000 0.492 86 S N 1.954 117.591 115.700 -0.104 0.000 2.483 86 S HA 0.095 4.530 4.470 -0.058 0.000 0.221 86 S C 0.374 174.940 174.600 -0.057 0.000 1.030 86 S CA 1.235 59.385 58.200 -0.084 0.000 0.925 86 S CB 1.430 64.562 63.200 -0.112 0.000 0.795 86 S HN 0.654 8.763 8.310 -0.154 0.109 0.511 87 K N 0.966 121.324 120.400 -0.071 0.000 2.568 87 K HA 0.261 4.599 4.320 0.030 0.000 0.273 87 K C -2.464 174.160 176.600 0.040 0.000 0.951 87 K CA 0.058 56.345 56.287 -0.001 0.000 0.854 87 K CB 2.958 35.462 32.500 0.007 0.000 1.424 87 K HN -0.785 7.390 8.250 -0.124 0.000 0.427 88 S N 3.127 118.897 115.700 0.117 0.000 2.521 88 S HA 0.958 5.705 4.470 0.178 -0.170 0.295 88 S C -0.693 174.015 174.600 0.180 0.000 1.098 88 S CA -1.265 57.043 58.200 0.180 0.000 0.999 88 S CB 2.780 66.126 63.200 0.244 0.000 1.034 88 S HN 0.085 8.465 8.310 0.118 0.000 0.483 89 I N 6.080 126.777 120.570 0.212 0.000 2.476 89 I HA 0.226 4.482 4.170 0.144 0.000 0.281 89 I C -1.471 174.789 176.117 0.237 0.000 1.040 89 I CA -0.522 60.903 61.300 0.208 0.000 1.094 89 I CB 3.020 41.167 38.000 0.244 0.000 1.219 89 I HN 0.983 9.339 8.210 0.243 0.000 0.450 90 V N 7.462 127.442 119.914 0.109 0.000 2.649 90 V HA -0.126 4.029 4.120 0.058 0.000 0.292 90 V C -0.406 175.744 176.094 0.093 0.000 1.055 90 V CA -0.709 61.615 62.300 0.041 0.000 1.023 90 V CB 0.935 32.687 31.823 -0.118 0.000 0.992 90 V HN 0.311 8.520 8.190 0.033 0.000 0.480 91 H N 8.375 127.370 119.070 -0.125 0.000 3.064 91 H HA -0.094 4.038 4.556 -0.707 0.000 0.329 91 H C 0.049 175.266 175.328 -0.184 0.000 1.020 91 H CA 1.018 56.803 56.048 -0.438 0.000 1.402 91 H CB 1.631 31.023 29.762 -0.617 0.000 1.379 91 H HN -0.172 8.113 8.280 0.009 0.000 0.594 92 P HA -0.133 4.225 4.420 -0.103 0.000 0.217 92 P C -0.391 176.871 177.300 -0.064 0.000 1.148 92 P CA 1.910 64.865 63.100 -0.243 0.000 0.828 92 P CB 0.277 31.809 31.700 -0.281 0.000 0.783 93 S N -3.151 112.601 115.700 0.086 0.000 2.575 93 S HA 0.040 4.554 4.470 0.074 0.000 0.237 93 S C -0.889 173.825 174.600 0.190 0.000 0.975 93 S CA -0.742 57.565 58.200 0.178 0.000 0.960 93 S CB 0.431 63.753 63.200 0.204 0.000 0.822 93 S HN -0.476 7.811 8.310 0.020 0.035 0.472 94 Y N 4.788 125.133 120.300 0.075 0.000 2.610 94 Y HA -0.206 4.613 4.550 -0.027 -0.285 0.332 94 Y C -0.790 175.103 175.900 -0.012 0.000 1.201 94 Y CA 1.047 59.149 58.100 0.003 0.000 1.465 94 Y CB 0.765 39.223 38.460 -0.004 0.000 1.283 94 Y HN -0.671 7.736 8.280 0.307 0.057 0.563 95 N N 7.291 125.589 118.700 -0.671 0.000 2.524 95 N HA 0.235 4.700 4.740 -0.458 0.000 0.261 95 N C -0.213 174.735 175.510 -0.936 0.000 0.998 95 N CA -1.176 51.516 53.050 -0.598 0.000 0.915 95 N CB 1.482 39.788 38.487 -0.301 0.000 1.187 95 N HN -0.189 7.860 8.380 -0.552 0.000 0.507 96 S N 6.045 121.213 115.700 -0.887 0.000 2.474 96 S HA -0.138 3.937 4.470 -0.658 0.000 0.235 96 S C 0.915 175.330 174.600 -0.309 0.000 0.997 96 S CA 2.354 60.221 58.200 -0.555 0.000 0.949 96 S CB -0.244 62.841 63.200 -0.191 0.000 0.766 96 S HN 0.627 8.538 8.310 -0.664 0.000 0.517 97 N N 1.763 120.289 118.700 -0.290 0.000 2.207 97 N HA -0.073 4.549 4.740 -0.196 0.000 0.182 97 N C 0.900 176.245 175.510 -0.275 0.000 1.020 97 N CA 2.484 55.398 53.050 -0.227 0.000 0.858 97 N CB 0.519 38.901 38.487 -0.175 0.000 0.991 97 N HN 0.188 8.581 8.380 -0.315 -0.202 0.427 98 T N -3.932 110.446 114.554 -0.292 0.000 3.014 98 T HA 0.070 4.203 4.350 -0.362 0.000 0.250 98 T C 0.159 174.632 174.700 -0.379 0.000 1.060 98 T CA -0.102 61.809 62.100 -0.316 0.000 1.040 98 T CB 1.453 70.197 68.868 -0.206 0.000 0.971 98 T HN -0.576 7.724 8.240 -0.291 -0.235 0.497 99 L N -3.734 117.297 121.223 -0.320 0.000 4.351 99 L HA -0.492 3.875 4.340 -0.067 -0.067 0.410 99 L C -1.901 174.972 176.870 0.004 0.000 1.150 99 L CA 0.461 55.210 54.840 -0.151 0.000 0.961 99 L CB -2.666 39.233 42.059 -0.266 0.000 2.130 99 L HN -0.137 7.836 8.230 -0.352 0.046 0.787 100 N N -0.786 117.876 118.700 -0.063 0.000 2.513 100 N HA -0.139 4.651 4.740 0.082 0.000 0.268 100 N C -0.098 175.457 175.510 0.075 0.000 1.180 100 N CA 0.641 53.706 53.050 0.025 0.000 0.948 100 N CB 1.138 39.615 38.487 -0.016 0.000 1.083 100 N HN -0.780 7.457 8.380 -0.167 0.043 0.455 101 N N -1.008 117.743 118.700 0.084 0.000 2.756 101 N HA -0.470 4.212 4.740 -0.095 0.000 0.248 101 N C -1.399 174.103 175.510 -0.015 0.000 1.062 101 N CA 1.370 54.378 53.050 -0.070 0.000 0.696 101 N CB -1.489 36.884 38.487 -0.190 0.000 0.946 101 N HN 0.630 9.081 8.380 0.118 0.000 0.548 102 D N -0.771 119.666 120.400 0.061 0.000 2.558 102 D HA 0.087 4.752 4.640 0.042 0.000 0.221 102 D C -2.124 174.098 176.300 -0.130 0.000 1.143 102 D CA -0.347 53.693 54.000 0.066 0.000 1.010 102 D CB -0.639 40.308 40.800 0.245 0.000 1.068 102 D HN -0.069 8.347 8.370 0.076 0.000 0.511 103 I N 1.842 122.261 120.570 -0.252 0.000 2.827 103 I HA 0.751 5.029 4.170 -0.116 -0.178 0.298 103 I C -3.031 173.044 176.117 -0.070 0.000 1.235 103 I CA -1.563 59.620 61.300 -0.196 0.000 1.021 103 I CB 3.838 41.601 38.000 -0.396 0.000 1.259 103 I HN -0.187 7.817 8.210 -0.273 0.042 0.427 104 M N 3.794 123.438 119.600 0.073 0.000 2.520 104 M HA 0.798 5.604 4.480 0.322 -0.133 0.280 104 M C -2.794 173.650 176.300 0.240 0.000 1.232 104 M CA -0.951 54.465 55.300 0.194 0.000 0.892 104 M CB 4.697 37.354 32.600 0.094 0.000 1.728 104 M HN 0.355 8.682 8.290 0.062 0.000 0.475 105 L N -0.018 121.375 121.223 0.283 0.000 2.346 105 L HA 0.906 5.574 4.340 0.249 -0.179 0.276 105 L C -1.318 175.748 176.870 0.327 0.000 1.006 105 L CA -1.455 53.553 54.840 0.280 0.000 0.817 105 L CB 3.538 45.702 42.059 0.176 0.000 1.272 105 L HN 0.583 8.901 8.230 0.324 0.107 0.421 106 I N 1.154 121.909 120.570 0.308 0.000 2.466 106 I HA 0.524 4.930 4.170 0.124 -0.161 0.289 106 I C -1.776 174.304 176.117 -0.062 0.000 1.026 106 I CA -1.243 60.138 61.300 0.133 0.000 1.078 106 I CB 3.220 41.268 38.000 0.080 0.000 1.249 106 I HN 0.940 9.352 8.210 0.336 0.000 0.429 107 K N 6.712 126.870 120.400 -0.404 0.000 2.156 107 K HA 0.698 4.412 4.320 -1.291 -0.168 0.271 107 K C -1.110 175.209 176.600 -0.469 0.000 0.995 107 K CA -1.920 53.780 56.287 -0.979 0.000 0.890 107 K CB 3.116 34.813 32.500 -1.340 0.000 1.073 107 K HN 0.707 8.811 8.250 -0.243 0.000 0.454 108 L N 4.989 125.960 121.223 -0.420 0.000 2.399 108 L HA 0.181 4.535 4.340 -0.164 -0.113 0.266 108 L C 1.220 177.970 176.870 -0.200 0.000 1.114 108 L CA 0.159 54.866 54.840 -0.221 0.000 0.804 108 L CB 0.363 42.331 42.059 -0.152 0.000 1.146 108 L HN 0.705 8.500 8.230 -0.546 0.107 0.451 109 K N 0.802 121.127 120.400 -0.126 0.000 2.097 109 K HA -0.234 4.021 4.320 -0.108 0.000 0.205 109 K C -0.004 176.548 176.600 -0.081 0.000 1.050 109 K CA 2.786 59.016 56.287 -0.095 0.000 0.938 109 K CB 0.634 33.097 32.500 -0.061 0.000 0.718 109 K HN 0.555 8.744 8.250 -0.101 0.000 0.442 110 S N -3.660 111.998 115.700 -0.071 0.000 2.570 110 S HA 0.138 4.578 4.470 -0.051 0.000 0.286 110 S C -1.634 172.934 174.600 -0.054 0.000 1.099 110 S CA -1.076 57.092 58.200 -0.052 0.000 0.913 110 S CB 2.740 65.920 63.200 -0.032 0.000 1.085 110 S HN -0.656 7.602 8.310 -0.070 0.011 0.480 111 A N 1.174 123.970 122.820 -0.039 0.000 2.371 111 A HA -0.039 4.400 4.320 -0.042 -0.145 0.257 111 A C -0.728 176.848 177.584 -0.013 0.000 1.089 111 A CA -0.163 51.858 52.037 -0.027 0.000 0.794 111 A CB 0.724 19.718 19.000 -0.010 0.000 1.029 111 A HN 0.182 8.312 8.150 -0.032 0.000 0.488 112 A N 1.651 124.470 122.820 -0.003 0.000 2.287 112 A HA 0.100 4.488 4.320 0.002 -0.067 0.273 112 A C -0.582 177.008 177.584 0.010 0.000 1.091 112 A CA -0.834 51.208 52.037 0.007 0.000 0.817 112 A CB 1.389 20.402 19.000 0.022 0.000 1.069 112 A HN 0.177 8.220 8.150 -0.002 0.106 0.492 113 S N 0.274 115.979 115.700 0.008 0.000 2.422 113 S HA 0.106 4.582 4.470 0.010 0.000 0.308 113 S C -0.937 173.672 174.600 0.016 0.000 1.097 113 S CA -0.443 57.762 58.200 0.008 0.000 1.099 113 S CB 0.649 63.848 63.200 -0.001 0.000 0.976 113 S HN 0.050 8.717 8.310 0.005 -0.355 0.471 114 L N 6.602 127.839 121.223 0.022 0.000 2.371 114 L HA 0.102 4.595 4.340 0.035 -0.132 0.272 114 L C -0.318 176.566 176.870 0.024 0.000 1.124 114 L CA -0.146 54.712 54.840 0.030 0.000 0.816 114 L CB 0.199 42.280 42.059 0.037 0.000 1.129 114 L HN 0.325 8.568 8.230 0.022 0.000 0.448 115 N N 3.529 122.245 118.700 0.026 0.000 3.449 115 N HA 0.176 4.927 4.740 0.019 0.000 0.312 115 N C -0.447 175.078 175.510 0.025 0.000 1.582 115 N CA -0.611 52.451 53.050 0.020 0.000 0.850 115 N CB 0.830 39.324 38.487 0.012 0.000 1.822 115 N HN 0.342 8.741 8.380 0.032 0.000 0.577 116 S N -1.102 114.610 115.700 0.020 0.000 2.383 116 S HA -0.278 4.208 4.470 0.027 0.000 0.229 116 S C 0.464 175.078 174.600 0.023 0.000 1.030 116 S CA 2.994 61.208 58.200 0.022 0.000 1.002 116 S CB -0.204 63.006 63.200 0.017 0.000 0.829 116 S HN 0.361 8.680 8.310 0.016 0.000 0.467 117 R N -1.762 118.749 120.500 0.018 0.000 2.246 117 R HA -0.085 4.262 4.340 0.010 0.000 0.199 117 R C -1.340 174.973 176.300 0.021 0.000 0.984 117 R CA 0.955 57.064 56.100 0.015 0.000 1.015 117 R CB 1.045 31.352 30.300 0.012 0.000 0.930 117 R HN -0.185 8.317 8.270 0.016 -0.222 0.475 118 V N -1.361 118.571 119.914 0.030 0.000 2.409 118 V HA 0.281 4.616 4.120 0.046 -0.187 0.290 118 V C -2.024 174.106 176.094 0.060 0.000 1.017 118 V CA -1.197 61.130 62.300 0.044 0.000 0.841 118 V CB 1.891 33.737 31.823 0.039 0.000 1.003 118 V HN -0.443 7.840 8.190 0.028 -0.077 0.426 119 A N 7.123 129.995 122.820 0.087 0.000 2.527 119 A HA 0.638 5.008 4.320 0.084 0.000 0.293 119 A C -2.880 174.796 177.584 0.153 0.000 1.117 119 A CA -1.659 50.442 52.037 0.108 0.000 0.723 119 A CB 2.895 21.964 19.000 0.114 0.000 1.313 119 A HN 0.146 8.227 8.150 0.091 0.123 0.411 120 S N -2.006 113.771 115.700 0.129 0.000 2.713 120 S HA 0.702 5.397 4.470 0.171 -0.122 0.283 120 S C -0.850 173.809 174.600 0.098 0.000 1.161 120 S CA -1.671 56.608 58.200 0.131 0.000 0.999 120 S CB 1.971 65.226 63.200 0.092 0.000 1.039 120 S HN -0.028 8.342 8.310 0.099 0.000 0.548 121 I N 0.602 121.187 120.570 0.026 0.000 2.562 121 I HA 0.193 4.287 4.170 -0.127 0.000 0.301 121 I C -1.158 174.910 176.117 -0.082 0.000 1.003 121 I CA -1.919 59.294 61.300 -0.144 0.000 1.127 121 I CB 3.646 41.345 38.000 -0.501 0.000 1.304 121 I HN 0.525 8.768 8.210 0.054 0.000 0.446 122 S N 5.888 121.535 115.700 -0.088 0.000 2.584 122 S HA 0.219 4.673 4.470 -0.028 0.000 0.273 122 S C -0.675 173.897 174.600 -0.047 0.000 1.311 122 S CA 0.207 58.378 58.200 -0.049 0.000 1.034 122 S CB 0.774 63.950 63.200 -0.040 0.000 0.939 122 S HN 0.351 8.591 8.310 -0.116 0.000 0.513 123 L N 2.788 123.998 121.223 -0.022 0.000 2.421 123 L HA 0.253 4.593 4.340 -0.001 0.000 0.263 123 L C -1.535 175.331 176.870 -0.007 0.000 1.122 123 L CA -2.756 52.081 54.840 -0.004 0.000 0.804 123 L CB 0.202 42.265 42.059 0.008 0.000 1.150 123 L HN 0.371 8.591 8.230 -0.017 0.000 0.457 124 P HA 0.210 4.619 4.420 -0.018 0.000 0.276 124 P C -1.151 176.147 177.300 -0.003 0.000 1.244 124 P CA -0.723 62.374 63.100 -0.006 0.000 0.801 124 P CB 0.908 32.606 31.700 -0.002 0.000 1.006 128 c N 1.420 119.994 118.600 -0.043 0.000 2.595 128 c HA 0.205 4.735 4.570 -0.066 0.000 0.384 128 c C 0.474 174.504 174.090 -0.100 0.000 1.289 128 c CA -0.458 55.829 56.329 -0.069 0.000 2.372 128 c CB 0.506 42.978 42.510 -0.063 0.000 2.593 128 c HN 0.123 8.330 8.230 -0.037 0.000 0.639 129 A N 2.261 124.987 122.820 -0.157 0.000 2.302 129 A HA 0.035 4.282 4.320 -0.122 0.000 0.285 129 A C -1.079 176.398 177.584 -0.179 0.000 1.105 129 A CA -0.171 51.764 52.037 -0.170 0.000 0.816 129 A CB 0.875 19.741 19.000 -0.222 0.000 1.067 129 A HN 0.135 8.168 8.150 -0.195 0.000 0.489 133 G N 1.292 110.049 108.800 -0.072 0.000 2.234 133 G HA2 -0.284 3.642 3.960 -0.058 0.000 0.235 133 G HA3 -0.284 3.647 3.960 -0.048 0.000 0.235 133 G C -0.157 174.703 174.900 -0.066 0.000 0.997 133 G CA 0.063 45.127 45.100 -0.060 0.000 0.623 133 G HN 0.801 8.923 8.290 -0.078 0.121 0.514 134 T N 4.257 118.760 114.554 -0.084 0.000 2.916 134 T HA -0.101 4.212 4.350 -0.062 0.000 0.303 134 T C -0.726 173.927 174.700 -0.078 0.000 1.025 134 T CA 2.093 64.144 62.100 -0.082 0.000 1.142 134 T CB 0.480 69.284 68.868 -0.108 0.000 0.947 134 T HN -0.398 7.697 8.240 -0.099 0.086 0.544 135 Q N 4.888 124.657 119.800 -0.052 0.000 2.243 135 Q HA 0.139 4.577 4.340 -0.049 -0.128 0.252 135 Q C -0.889 175.091 176.000 -0.033 0.000 0.909 135 Q CA 0.059 55.840 55.803 -0.036 0.000 0.922 135 Q CB 1.478 30.214 28.738 -0.004 0.000 1.215 135 Q HN 0.227 8.472 8.270 -0.042 0.000 0.427 136 c N 0.773 119.354 118.600 -0.031 0.000 2.913 136 c HA 0.623 5.301 4.570 -0.019 -0.119 0.322 136 c C -1.632 172.464 174.090 0.009 0.000 1.292 136 c CA -1.359 54.956 56.329 -0.024 0.000 1.649 136 c CB 4.273 46.748 42.510 -0.058 0.000 2.139 136 c HN 0.776 8.873 8.230 -0.033 0.114 0.475 137 L N 0.755 121.991 121.223 0.023 0.000 2.333 137 L HA 0.784 5.321 4.340 0.055 -0.165 0.280 137 L C -2.245 174.643 176.870 0.030 0.000 1.004 137 L CA -1.282 53.587 54.840 0.048 0.000 0.820 137 L CB 3.304 45.414 42.059 0.085 0.000 1.247 137 L HN 0.617 8.749 8.230 0.017 0.108 0.416 138 I N 7.745 128.318 120.570 0.004 0.000 2.433 138 I HA 0.837 5.256 4.170 0.023 -0.234 0.292 138 I C -1.427 174.663 176.117 -0.045 0.000 1.001 138 I CA -1.497 59.803 61.300 0.000 0.000 1.119 138 I CB 2.484 40.486 38.000 0.004 0.000 1.289 138 I HN 0.887 9.100 8.210 0.004 0.000 0.438 139 S N 3.327 118.995 115.700 -0.054 0.000 2.569 139 S HA 1.019 5.526 4.470 -0.220 -0.169 0.280 139 S C -1.113 173.373 174.600 -0.191 0.000 1.111 139 S CA -1.839 56.254 58.200 -0.178 0.000 0.887 139 S CB 3.709 66.767 63.200 -0.236 0.000 1.095 139 S HN -0.209 8.102 8.310 0.002 0.000 0.476 140 G N -0.836 107.766 108.800 -0.330 0.000 2.328 140 G HA2 0.216 3.967 3.960 -0.348 0.000 0.295 140 G HA3 0.216 4.298 3.960 -0.049 -0.152 0.295 140 G C -2.429 172.265 174.900 -0.343 0.000 1.413 140 G CA 0.614 45.551 45.100 -0.271 0.000 0.817 140 G HN 0.475 8.518 8.290 -0.411 0.000 0.546 141 W N 1.013 122.282 121.300 -0.052 0.000 3.015 141 W HA 0.440 5.054 4.660 -0.077 0.000 0.429 141 W C -0.330 176.222 176.519 0.054 0.000 0.976 141 W CA -1.033 56.248 57.345 -0.106 0.000 2.086 141 W CB 0.250 29.467 29.460 -0.404 0.000 1.125 141 W HN 0.578 8.929 8.180 0.284 0.000 0.721 142 G N 0.739 109.685 108.800 0.243 0.000 2.588 142 G HA2 -0.016 4.248 3.960 0.498 0.000 0.281 142 G HA3 -0.016 4.245 3.960 0.218 -0.170 0.281 142 G C -0.895 173.983 174.900 -0.038 0.000 1.236 142 G CA -0.901 44.352 45.100 0.255 0.000 0.969 142 G HN -0.291 8.251 8.290 0.145 -0.165 0.504 143 N N -0.360 118.131 118.700 -0.348 0.000 2.294 143 N HA -0.333 3.889 4.740 -1.128 -0.159 0.248 143 N C 0.759 176.108 175.510 -0.268 0.000 1.242 143 N CA 1.363 54.010 53.050 -0.671 0.000 0.848 143 N CB 0.631 38.783 38.487 -0.558 0.000 1.084 143 N HN 0.077 8.375 8.380 -0.137 0.000 0.457 144 T N -0.585 113.832 114.554 -0.229 0.000 3.085 144 T HA 0.176 4.597 4.350 -0.085 -0.122 0.264 144 T C -0.039 174.614 174.700 -0.078 0.000 1.019 144 T CA 0.250 62.284 62.100 -0.109 0.000 0.910 144 T CB 1.385 70.207 68.868 -0.076 0.000 1.059 144 T HN 0.311 8.376 8.240 -0.292 0.000 0.542 145 K N 1.778 122.122 120.400 -0.093 0.000 2.270 145 K HA 0.367 4.666 4.320 -0.035 0.000 0.255 145 K C -0.245 176.335 176.600 -0.034 0.000 0.936 145 K CA -2.058 54.199 56.287 -0.050 0.000 0.809 145 K CB 2.413 34.886 32.500 -0.044 0.000 1.131 145 K HN -0.713 7.656 8.250 -0.144 -0.206 0.427 146 S N 2.196 117.888 115.700 -0.014 0.000 2.362 146 S HA -0.166 4.307 4.470 0.004 0.000 0.221 146 S C 0.057 174.661 174.600 0.007 0.000 1.032 146 S CA 2.053 60.254 58.200 0.002 0.000 0.973 146 S CB 0.419 63.624 63.200 0.008 0.000 0.849 146 S HN 0.258 8.561 8.310 -0.012 0.000 0.465 147 S N 1.645 117.347 115.700 0.004 0.000 2.328 147 S HA 0.136 4.615 4.470 0.014 0.000 0.204 147 S C -0.883 173.721 174.600 0.007 0.000 1.475 147 S CA -0.063 58.143 58.200 0.010 0.000 1.148 147 S CB -0.242 62.964 63.200 0.010 0.000 1.077 147 S HN -0.361 7.949 8.310 0.001 0.000 0.479 148 G N 2.863 111.667 108.800 0.007 0.000 2.361 148 G HA2 -0.148 3.823 3.960 0.018 0.000 0.305 148 G HA3 -0.148 3.815 3.960 0.004 0.000 0.305 148 G C -2.816 172.082 174.900 -0.003 0.000 1.367 148 G CA -0.135 44.969 45.100 0.008 0.000 0.951 148 G HN -0.442 7.854 8.290 0.009 0.000 0.615 149 T N 0.001 114.561 114.554 0.011 0.000 2.841 149 T HA 0.240 4.754 4.350 -0.080 -0.212 0.285 149 T C -1.397 173.305 174.700 0.005 0.000 0.991 149 T CA -0.451 61.649 62.100 0.001 0.000 0.966 149 T CB 2.331 71.268 68.868 0.114 0.000 0.962 149 T HN -0.086 8.169 8.240 0.025 0.000 0.438 150 S N 5.969 121.609 115.700 -0.100 0.000 2.689 150 S HA 0.209 4.728 4.470 0.081 0.000 0.274 150 S C -2.231 172.286 174.600 -0.139 0.000 1.176 150 S CA 0.213 58.399 58.200 -0.023 0.000 1.014 150 S CB 1.244 64.433 63.200 -0.019 0.000 1.071 150 S HN 0.602 9.129 8.310 -0.264 -0.375 0.478 151 Y N 5.887 126.218 120.300 0.052 0.000 2.328 151 Y HA 0.237 4.833 4.550 0.076 0.000 0.337 151 Y C -1.136 174.804 175.900 0.067 0.000 1.008 151 Y CA -2.593 55.548 58.100 0.068 0.000 1.129 151 Y CB 0.851 39.356 38.460 0.075 0.000 1.185 151 Y HN 0.141 8.597 8.280 0.293 0.000 0.476 152 P HA 0.384 4.873 4.420 0.116 0.000 0.278 152 P C -1.693 175.732 177.300 0.208 0.000 1.258 152 P CA -0.748 62.443 63.100 0.150 0.000 0.811 152 P CB 2.194 33.951 31.700 0.095 0.000 1.063 153 D N -1.656 118.847 120.400 0.172 0.000 2.388 153 D HA -0.045 4.673 4.640 0.129 0.000 0.208 153 D C -1.366 175.105 176.300 0.285 0.000 1.035 153 D CA 0.863 54.962 54.000 0.165 0.000 0.875 153 D CB 0.901 41.755 40.800 0.092 0.000 0.984 153 D HN 0.415 8.864 8.370 0.132 0.000 0.508 154 V N -7.181 112.887 119.914 0.257 0.000 2.966 154 V HA 0.547 5.123 4.120 0.387 -0.223 0.317 154 V C -0.863 175.272 176.094 0.068 0.000 1.070 154 V CA -2.748 59.700 62.300 0.248 0.000 1.008 154 V CB 1.974 33.861 31.823 0.108 0.000 1.070 154 V HN -0.958 7.337 8.190 0.175 0.000 0.457 155 L N 1.488 122.616 121.223 -0.158 0.000 2.410 155 L HA -0.006 3.580 4.340 -1.256 0.000 0.273 155 L C -0.352 176.267 176.870 -0.418 0.000 1.152 155 L CA 0.614 55.042 54.840 -0.686 0.000 0.855 155 L CB 0.825 42.452 42.059 -0.720 0.000 1.129 155 L HN -0.216 8.225 8.230 0.024 -0.196 0.463 156 K N 5.350 125.480 120.400 -0.451 0.000 2.203 156 K HA 0.756 5.051 4.320 -0.339 -0.178 0.251 156 K C -1.150 175.194 176.600 -0.427 0.000 0.944 156 K CA -2.599 53.475 56.287 -0.355 0.000 0.829 156 K CB 2.534 34.892 32.500 -0.237 0.000 1.125 156 K HN -0.012 7.899 8.250 -0.566 0.000 0.430 157 c N -0.241 118.003 118.600 -0.593 0.000 2.614 157 c HA 0.963 5.467 4.570 -0.394 -0.171 0.320 157 c C -1.791 171.955 174.090 -0.574 0.000 1.200 157 c CA -0.767 55.172 56.329 -0.650 0.000 1.700 157 c CB 3.626 45.580 42.510 -0.926 0.000 2.275 157 c HN 0.790 8.596 8.230 -0.706 0.000 0.492 158 L N 0.955 122.043 121.223 -0.225 0.000 2.493 158 L HA 0.451 4.843 4.340 0.087 0.000 0.265 158 L C -2.590 174.346 176.870 0.110 0.000 0.954 158 L CA 0.098 54.944 54.840 0.011 0.000 0.844 158 L CB 4.401 46.477 42.059 0.028 0.000 1.302 158 L HN 0.738 8.866 8.230 -0.170 0.000 0.405 159 K N 6.418 126.943 120.400 0.209 0.000 2.185 159 K HA 0.909 5.529 4.320 0.117 -0.229 0.269 159 K C -1.053 175.667 176.600 0.200 0.000 0.987 159 K CA -0.843 55.546 56.287 0.170 0.000 0.865 159 K CB 1.439 34.044 32.500 0.175 0.000 1.090 159 K HN 0.249 8.660 8.250 0.268 0.000 0.450 160 A N 4.250 127.126 122.820 0.094 0.000 2.574 160 A HA 0.506 4.835 4.320 0.015 0.000 0.297 160 A C -3.340 174.174 177.584 -0.116 0.000 1.062 160 A CA -2.890 49.138 52.037 -0.015 0.000 0.686 160 A CB 2.932 21.929 19.000 -0.006 0.000 1.285 160 A HN 0.642 8.819 8.150 0.045 0.000 0.403 161 P HA 0.711 5.271 4.420 -0.109 -0.205 0.282 161 P C -1.124 176.095 177.300 -0.134 0.000 1.259 161 P CA -1.456 61.550 63.100 -0.156 0.000 0.826 161 P CB 1.637 33.244 31.700 -0.154 0.000 1.064 162 I N -0.457 120.051 120.570 -0.104 0.000 2.474 162 I HA -0.036 4.261 4.170 0.031 -0.108 0.287 162 I C 0.158 176.247 176.117 -0.045 0.000 1.048 162 I CA 0.410 61.672 61.300 -0.063 0.000 1.383 162 I CB 0.502 38.389 38.000 -0.189 0.000 1.412 162 I HN 0.169 8.311 8.210 -0.113 0.000 0.531 163 L N 6.807 128.040 121.223 0.017 0.000 2.387 163 L HA 0.244 4.569 4.340 -0.024 0.000 0.266 163 L C -0.295 176.590 176.870 0.025 0.000 1.059 163 L CA -0.925 53.920 54.840 0.008 0.000 0.801 163 L CB 0.868 42.943 42.059 0.028 0.000 1.223 163 L HN 0.283 8.569 8.230 0.093 0.000 0.456 164 S N -0.098 115.610 115.700 0.014 0.000 2.579 164 S HA -0.128 4.346 4.470 0.008 0.000 0.275 164 S C 0.436 175.061 174.600 0.042 0.000 1.345 164 S CA -0.466 57.745 58.200 0.017 0.000 1.031 164 S CB 0.738 63.944 63.200 0.010 0.000 0.892 164 S HN 0.171 8.484 8.310 0.005 0.000 0.529 165 D N 2.825 123.252 120.400 0.044 0.000 2.178 165 D HA -0.202 4.489 4.640 0.086 0.000 0.202 165 D C 1.949 178.283 176.300 0.057 0.000 0.974 165 D CA 3.647 57.685 54.000 0.064 0.000 0.841 165 D CB -0.218 40.617 40.800 0.058 0.000 0.953 165 D HN 0.536 8.925 8.370 0.030 0.000 0.478 166 S N -1.062 114.661 115.700 0.039 0.000 2.383 166 S HA -0.219 4.275 4.470 0.040 0.000 0.227 166 S C 1.730 176.351 174.600 0.034 0.000 1.026 166 S CA 3.049 61.270 58.200 0.035 0.000 0.981 166 S CB -0.083 63.131 63.200 0.023 0.000 0.818 166 S HN 0.094 8.412 8.310 0.031 0.011 0.472 167 S N 1.929 117.647 115.700 0.030 0.000 2.402 167 S HA -0.189 4.289 4.470 0.012 0.000 0.229 167 S C 1.689 176.311 174.600 0.037 0.000 1.021 167 S CA 2.553 60.767 58.200 0.022 0.000 0.974 167 S CB -0.079 63.131 63.200 0.017 0.000 0.800 167 S HN -0.574 7.753 8.310 0.029 0.000 0.484 168 c N 3.980 122.621 118.600 0.068 0.000 2.462 168 c HA -0.252 4.398 4.570 0.132 0.000 0.278 168 c C 2.023 176.203 174.090 0.150 0.000 1.253 168 c CA 3.060 59.460 56.329 0.118 0.000 1.713 168 c CB -1.859 40.722 42.510 0.119 0.000 2.049 168 c HN -0.289 7.881 8.230 0.064 0.099 0.477 169 K N -0.892 119.577 120.400 0.114 0.000 2.147 169 K HA -0.323 4.096 4.320 0.165 0.000 0.205 169 K C 2.243 178.892 176.600 0.082 0.000 1.049 169 K CA 3.112 59.469 56.287 0.117 0.000 0.936 169 K CB -0.056 32.495 32.500 0.086 0.000 0.722 169 K HN 0.253 8.559 8.250 0.093 0.000 0.446 170 S N -1.350 114.374 115.700 0.040 0.000 2.428 170 S HA -0.185 4.295 4.470 0.016 0.000 0.230 170 S C 1.069 175.642 174.600 -0.045 0.000 1.014 170 S CA 2.507 60.711 58.200 0.005 0.000 0.957 170 S CB -0.416 62.782 63.200 -0.004 0.000 0.784 170 S HN -0.166 8.167 8.310 0.039 0.000 0.499 171 A N -0.583 122.180 122.820 -0.095 0.000 1.968 171 A HA -0.057 4.097 4.320 -0.277 0.000 0.217 171 A C -0.934 176.354 177.584 -0.493 0.000 1.169 171 A CA 1.828 53.663 52.037 -0.337 0.000 0.638 171 A CB 0.921 19.646 19.000 -0.458 0.000 0.812 171 A HN -0.731 7.289 8.150 -0.036 0.109 0.446 172 Y N -5.297 115.035 120.300 0.054 0.000 2.658 172 Y HA 0.508 5.127 4.550 0.115 0.000 0.362 172 Y C -2.535 173.426 175.900 0.103 0.000 1.017 172 Y CA -3.143 55.023 58.100 0.110 0.000 1.134 172 Y CB 0.129 38.700 38.460 0.183 0.000 1.144 172 Y HN -0.500 7.752 8.280 0.097 0.087 0.655 173 P HA 0.006 4.602 4.420 0.109 -0.111 0.267 173 P C 0.809 178.179 177.300 0.116 0.000 1.205 173 P CA 0.773 63.941 63.100 0.113 0.000 0.765 173 P CB 0.235 31.974 31.700 0.065 0.000 0.828 174 G N 3.793 112.651 108.800 0.097 0.000 2.196 174 G HA2 -0.371 3.625 3.960 0.061 0.000 0.268 174 G HA3 -0.371 3.623 3.960 0.057 0.000 0.268 174 G C 0.131 175.083 174.900 0.086 0.000 0.975 174 G CA 0.822 45.967 45.100 0.074 0.000 0.648 174 G HN 0.535 8.880 8.290 0.091 0.000 0.538 175 Q N -2.051 117.837 119.800 0.148 0.000 2.280 175 Q HA 0.081 4.459 4.340 0.065 0.000 0.228 175 Q C -0.327 175.807 176.000 0.222 0.000 0.857 175 Q CA -0.180 55.719 55.803 0.159 0.000 0.939 175 Q CB 1.593 30.476 28.738 0.243 0.000 1.114 175 Q HN -0.410 7.901 8.270 0.188 0.072 0.514 176 I N -0.013 120.683 120.570 0.211 0.000 2.353 176 I HA 0.016 4.327 4.170 0.236 0.000 0.293 176 I C -0.116 176.077 176.117 0.127 0.000 0.992 176 I CA -2.000 59.411 61.300 0.186 0.000 1.268 176 I CB -0.540 37.556 38.000 0.160 0.000 1.387 176 I HN -0.604 7.720 8.210 0.191 0.000 0.478 177 T N 2.071 116.697 114.554 0.120 0.000 2.919 177 T HA 0.390 4.782 4.350 0.070 0.000 0.282 177 T C 0.684 175.435 174.700 0.086 0.000 1.020 177 T CA -2.220 59.931 62.100 0.084 0.000 0.994 177 T CB 2.698 71.608 68.868 0.070 0.000 1.180 177 T HN -0.408 7.919 8.240 0.145 0.000 0.566 178 S N -1.849 113.888 115.700 0.062 0.000 2.603 178 S HA -0.201 4.310 4.470 0.069 0.000 0.229 178 S C 0.241 174.883 174.600 0.070 0.000 0.972 178 S CA 1.832 60.067 58.200 0.057 0.000 0.935 178 S CB -0.252 62.963 63.200 0.025 0.000 0.769 178 S HN 0.274 8.612 8.310 0.047 0.000 0.536 179 N N 0.502 119.255 118.700 0.089 0.000 2.251 179 N HA 0.197 4.999 4.740 0.102 0.000 0.217 179 N C -1.757 173.870 175.510 0.195 0.000 1.124 179 N CA -0.463 52.668 53.050 0.136 0.000 0.843 179 N CB 0.864 39.453 38.487 0.171 0.000 1.024 179 N HN -0.530 7.825 8.380 0.087 0.077 0.501 180 M N -1.213 118.487 119.600 0.168 0.000 2.593 180 M HA 0.781 5.513 4.480 0.081 -0.203 0.290 180 M C -2.258 174.148 176.300 0.176 0.000 1.244 180 M CA -0.323 55.048 55.300 0.118 0.000 0.857 180 M CB 5.061 37.708 32.600 0.078 0.000 1.738 180 M HN -0.762 7.529 8.290 0.150 0.089 0.461 181 F N -5.214 114.776 119.950 0.067 0.000 2.645 181 F HA 0.591 5.143 4.527 0.041 0.000 0.310 181 F C -3.023 172.829 175.800 0.087 0.000 1.102 181 F CA -2.033 56.004 58.000 0.061 0.000 0.952 181 F CB 2.128 41.162 39.000 0.057 0.000 1.326 181 F HN 0.304 8.436 8.300 -0.280 0.000 0.456 182 c N -0.141 118.624 118.600 0.275 0.000 2.391 182 c HA 1.021 5.856 4.570 0.101 -0.204 0.339 182 c C -1.028 173.258 174.090 0.327 0.000 1.205 182 c CA -1.076 55.369 56.329 0.194 0.000 1.937 182 c CB 2.672 45.254 42.510 0.119 0.000 2.341 182 c HN 0.888 9.320 8.230 0.335 0.000 0.516 183 A N 3.060 126.051 122.820 0.286 0.000 2.476 183 A HA 0.684 5.191 4.320 0.067 -0.146 0.280 183 A C -2.326 175.301 177.584 0.073 0.000 1.081 183 A CA -0.480 51.627 52.037 0.116 0.000 0.753 183 A CB 2.684 21.640 19.000 -0.073 0.000 1.248 183 A HN 0.281 8.649 8.150 0.363 0.000 0.424 184 Y N 2.645 122.978 120.300 0.054 0.000 2.350 184 Y HA -0.024 4.547 4.550 0.034 0.000 0.340 184 Y C 1.102 177.021 175.900 0.031 0.000 1.006 184 Y CA -1.173 56.949 58.100 0.037 0.000 1.166 184 Y CB 0.627 39.105 38.460 0.031 0.000 1.168 184 Y HN 0.258 8.675 8.280 0.229 0.000 0.502 185 L N 4.396 125.692 121.223 0.121 0.000 2.265 185 L HA -0.374 4.000 4.340 0.057 0.000 0.215 185 L C 1.322 178.239 176.870 0.078 0.000 1.117 185 L CA 2.440 57.323 54.840 0.073 0.000 0.782 185 L CB -0.492 41.590 42.059 0.039 0.000 0.914 185 L HN 0.518 8.801 8.230 0.089 0.000 0.441 186 E N -2.027 118.238 120.200 0.108 0.000 2.347 186 E HA -0.166 4.213 4.350 0.048 0.000 0.196 186 E C 0.472 177.108 176.600 0.060 0.000 1.008 186 E CA 0.196 56.639 56.400 0.070 0.000 0.852 186 E CB -0.176 29.562 29.700 0.064 0.000 0.783 186 E HN 0.118 8.537 8.360 0.156 0.035 0.505 187 G N 0.614 109.469 108.800 0.092 0.000 3.436 187 G HA2 -0.387 3.715 3.960 0.091 0.000 0.685 187 G HA3 -0.387 3.640 3.960 0.047 -0.039 0.685 187 G C -0.783 174.144 174.900 0.045 0.000 1.039 187 G CA -0.460 44.683 45.100 0.071 0.000 0.879 187 G HN -0.519 7.696 8.290 0.144 0.162 0.478 188 K N 2.046 122.452 120.400 0.009 0.000 6.706 188 K HA -0.593 4.001 4.320 0.026 -0.258 0.669 188 K C -1.236 175.466 176.600 0.170 0.000 2.465 188 K CA 0.923 57.240 56.287 0.051 0.000 1.801 188 K CB 0.168 32.626 32.500 -0.069 0.000 1.883 188 K HN 0.254 8.532 8.250 0.047 0.000 0.285 189 D N 0.411 120.890 120.400 0.132 0.000 2.755 189 D HA 0.260 5.017 4.640 0.195 0.000 0.277 189 D C -1.914 174.454 176.300 0.112 0.000 1.261 189 D CA -0.555 53.533 54.000 0.146 0.000 0.759 189 D CB 3.788 44.658 40.800 0.116 0.000 1.279 189 D HN 0.049 8.473 8.370 0.090 0.000 0.420 190 S N -1.350 114.431 115.700 0.136 0.000 2.713 190 S HA 0.281 4.857 4.470 0.086 -0.054 0.277 190 S C -1.451 173.191 174.600 0.070 0.000 1.168 190 S CA -0.246 58.022 58.200 0.113 0.000 0.994 190 S CB 1.737 65.046 63.200 0.182 0.000 1.054 190 S HN 0.239 8.652 8.310 0.171 0.000 0.555 191 c N -1.694 116.948 118.600 0.070 0.000 3.272 191 c HA 0.186 4.790 4.570 0.057 0.000 0.363 191 c C -1.242 172.915 174.090 0.111 0.000 1.514 191 c CA -0.634 55.733 56.329 0.064 0.000 1.185 191 c CB 2.659 45.184 42.510 0.025 0.000 1.716 191 c HN 0.256 8.780 8.230 0.087 -0.243 0.440 192 Q N 1.442 121.318 119.800 0.127 0.000 2.286 192 Q HA -0.261 4.201 4.340 0.203 0.000 0.290 192 Q C 0.956 177.139 176.000 0.305 0.000 1.049 192 Q CA 2.040 57.967 55.803 0.207 0.000 0.923 192 Q CB 0.087 28.956 28.738 0.219 0.000 1.183 192 Q HN 0.523 8.850 8.270 0.095 0.000 0.383 193 G N 4.244 113.248 108.800 0.339 0.000 2.232 193 G HA2 -0.383 3.822 3.960 0.408 0.000 0.226 193 G HA3 -0.383 3.943 3.960 0.609 0.000 0.226 193 G C 0.247 175.396 174.900 0.416 0.000 0.996 193 G CA 0.629 46.000 45.100 0.452 0.000 0.626 193 G HN 0.861 9.328 8.290 0.295 0.000 0.509 194 D N 1.067 121.637 120.400 0.283 0.000 2.346 194 D HA 0.094 4.888 4.640 0.256 0.000 0.206 194 D C 0.024 176.439 176.300 0.192 0.000 1.001 194 D CA 0.529 54.663 54.000 0.223 0.000 0.871 194 D CB 0.420 41.312 40.800 0.152 0.000 0.943 194 D HN 0.027 8.446 8.370 0.248 0.100 0.518 195 S N -0.622 115.198 115.700 0.199 0.000 2.599 195 S HA -0.479 4.244 4.470 0.197 -0.135 0.303 195 S C 1.088 175.725 174.600 0.061 0.000 1.267 195 S CA 2.739 61.043 58.200 0.174 0.000 1.055 195 S CB -0.333 63.025 63.200 0.263 0.000 0.790 195 S HN -0.470 7.934 8.310 0.229 0.044 0.500 196 G N 4.281 113.101 108.800 0.033 0.000 2.234 196 G HA2 -0.465 3.546 3.960 -0.013 0.000 0.260 196 G HA3 -0.465 3.572 3.960 -0.049 -0.107 0.260 196 G C -0.184 174.758 174.900 0.071 0.000 0.987 196 G CA 0.421 45.523 45.100 0.003 0.000 0.625 196 G HN 0.763 8.997 8.290 0.080 0.104 0.532 197 G N 0.870 109.737 108.800 0.111 0.000 2.616 197 G HA2 0.304 4.412 3.960 0.133 0.000 0.268 197 G HA3 0.304 4.343 3.960 0.131 0.000 0.268 197 G C -2.570 172.419 174.900 0.148 0.000 1.213 197 G CA -1.986 43.193 45.100 0.132 0.000 0.926 197 G HN -0.409 7.858 8.290 0.119 0.095 0.523 198 P HA 0.308 4.943 4.420 0.145 -0.128 0.277 198 P C -1.546 175.829 177.300 0.125 0.000 1.240 198 P CA -0.716 62.482 63.100 0.164 0.000 0.798 198 P CB 1.522 33.380 31.700 0.263 0.000 0.979 199 V N 1.936 121.903 119.914 0.088 0.000 2.419 199 V HA 0.315 4.614 4.120 -0.000 -0.178 0.287 199 V C -1.315 174.795 176.094 0.025 0.000 1.017 199 V CA -0.448 61.865 62.300 0.022 0.000 0.844 199 V CB 1.968 33.776 31.823 -0.024 0.000 1.011 199 V HN -0.220 8.027 8.190 0.095 0.000 0.429 200 V N 8.083 128.003 119.914 0.009 0.000 2.417 200 V HA 0.646 4.916 4.120 -0.061 -0.187 0.291 200 V C -1.324 174.752 176.094 -0.030 0.000 1.024 200 V CA -1.230 61.047 62.300 -0.040 0.000 0.861 200 V CB 2.873 34.642 31.823 -0.089 0.000 0.985 200 V HN 0.629 8.838 8.190 0.032 0.000 0.436 201 c N 6.683 125.252 118.600 -0.051 0.000 2.396 201 c HA 0.594 5.140 4.570 -0.039 0.000 0.321 201 c C 0.591 174.650 174.090 -0.053 0.000 1.233 201 c CA -1.737 54.559 56.329 -0.054 0.000 1.440 201 c CB 1.792 44.249 42.510 -0.087 0.000 2.110 201 c HN 0.657 8.850 8.230 -0.061 0.000 0.473 202 S N 4.326 120.003 115.700 -0.038 0.000 3.559 202 S HA -0.460 3.997 4.470 -0.022 0.000 0.369 202 S C 0.125 174.704 174.600 -0.035 0.000 0.987 202 S CA 1.063 59.243 58.200 -0.032 0.000 1.187 202 S CB -1.212 61.965 63.200 -0.038 0.000 0.914 202 S HN 1.153 9.445 8.310 -0.030 0.000 0.480 203 G N -4.955 103.822 108.800 -0.038 0.000 2.155 203 G HA2 -0.444 3.485 3.960 -0.051 0.000 0.257 203 G HA3 -0.444 3.495 3.960 -0.035 0.000 0.257 203 G C -0.814 174.036 174.900 -0.083 0.000 0.983 203 G CA 0.457 45.526 45.100 -0.051 0.000 0.676 203 G HN 0.382 8.640 8.290 -0.031 0.013 0.528 210 Q N 1.185 121.011 119.800 0.043 0.000 2.378 210 Q HA 0.211 4.599 4.340 0.080 0.000 0.229 210 Q C -0.321 175.853 176.000 0.289 0.000 0.882 210 Q CA 0.051 55.908 55.803 0.090 0.000 0.936 210 Q CB 2.741 31.457 28.738 -0.036 0.000 1.092 210 Q HN 0.418 8.703 8.270 0.025 0.000 0.535 211 G N -2.936 106.036 108.800 0.287 0.000 2.695 211 G HA2 0.585 5.018 3.960 0.380 0.000 0.290 211 G HA3 0.585 4.789 3.960 0.407 0.000 0.290 211 G C -3.299 171.725 174.900 0.207 0.000 1.410 211 G CA -0.457 44.847 45.100 0.339 0.000 0.844 211 G HN -0.368 8.029 8.290 0.178 0.000 0.478 212 I N -1.373 119.316 120.570 0.198 0.000 2.533 212 I HA 0.550 5.039 4.170 0.172 -0.216 0.290 212 I C -0.464 175.781 176.117 0.212 0.000 1.056 212 I CA -1.382 60.021 61.300 0.172 0.000 1.057 212 I CB 4.347 42.408 38.000 0.101 0.000 1.240 212 I HN -0.412 7.979 8.210 0.176 -0.075 0.423 213 V N 7.415 127.466 119.914 0.229 0.000 2.458 213 V HA -0.245 3.884 4.120 0.015 0.000 0.287 213 V C -1.031 175.097 176.094 0.057 0.000 1.009 213 V CA 2.080 64.456 62.300 0.127 0.000 1.091 213 V CB -1.002 30.925 31.823 0.173 0.000 0.960 213 V HN 0.486 8.802 8.190 0.210 0.000 0.476 214 S N 7.776 123.414 115.700 -0.102 0.000 3.066 214 S HA 0.289 4.980 4.470 0.368 0.000 0.235 214 S C -0.596 174.095 174.600 0.151 0.000 0.995 214 S CA 0.926 59.207 58.200 0.135 0.000 0.835 214 S CB 1.912 65.184 63.200 0.121 0.000 0.814 214 S HN -0.016 8.023 8.310 -0.451 0.000 0.594 215 W N -3.783 117.351 121.300 -0.277 0.000 2.871 215 W HA 0.292 4.827 4.660 -0.209 0.000 0.416 215 W C -2.993 173.351 176.519 -0.293 0.000 1.108 215 W CA -0.483 56.703 57.345 -0.264 0.000 1.179 215 W CB 0.219 29.519 29.460 -0.266 0.000 1.479 215 W HN -0.090 7.799 8.180 -0.485 0.000 0.598 216 G N -2.476 106.371 108.800 0.078 0.000 2.321 216 G HA2 0.152 3.836 3.960 -0.460 0.000 0.296 216 G HA3 0.152 4.051 3.960 -0.102 0.000 0.296 216 G C -2.280 172.749 174.900 0.214 0.000 1.287 216 G CA 0.220 45.271 45.100 -0.082 0.000 0.846 216 G HN -0.017 8.503 8.290 0.383 0.000 0.508 220 c N 1.512 120.144 118.600 0.054 0.000 3.471 220 c HA 0.274 5.016 4.570 0.055 -0.139 0.191 220 c C -1.529 172.589 174.090 0.046 0.000 1.480 220 c CA -0.847 55.511 56.329 0.049 0.000 1.281 220 c CB -1.141 41.389 42.510 0.034 0.000 1.898 220 c HN 0.375 8.633 8.230 0.047 0.000 0.533 221 Q N -2.235 117.595 119.800 0.050 0.000 2.939 221 Q HA 0.078 4.437 4.340 0.030 0.000 0.274 221 Q C -2.195 173.825 176.000 0.035 0.000 0.941 221 Q CA -0.434 55.391 55.803 0.037 0.000 0.824 221 Q CB 3.099 31.858 28.738 0.035 0.000 1.779 221 Q HN -0.011 8.294 8.270 0.058 0.000 0.470 222 K N 2.188 122.601 120.400 0.023 0.000 2.326 222 K HA -0.289 4.189 4.320 0.033 -0.138 0.275 222 K C 0.128 176.726 176.600 -0.004 0.000 1.018 222 K CA 1.430 57.728 56.287 0.018 0.000 0.962 222 K CB 0.225 32.732 32.500 0.012 0.000 0.953 222 K HN 0.230 8.491 8.250 0.018 0.000 0.475 223 N N 2.544 121.240 118.700 -0.007 0.000 2.714 223 N HA -0.473 4.247 4.740 -0.034 0.000 0.250 223 N C -1.669 173.774 175.510 -0.113 0.000 1.117 223 N CA 1.893 54.913 53.050 -0.049 0.000 0.719 223 N CB -0.897 37.554 38.487 -0.060 0.000 1.081 223 N HN 0.809 9.075 8.380 0.014 0.122 0.557 224 K N -1.892 118.472 120.400 -0.060 0.000 2.920 224 K HA 0.529 4.687 4.320 -0.270 0.000 0.175 224 K C -2.470 174.180 176.600 0.084 0.000 1.099 224 K CA -3.671 52.580 56.287 -0.060 0.000 0.939 224 K CB 0.587 33.092 32.500 0.008 0.000 1.148 224 K HN -0.797 7.403 8.250 -0.006 0.046 0.613 225 P HA -0.017 4.467 4.420 0.106 0.000 0.274 225 P C -0.621 176.723 177.300 0.073 0.000 1.256 225 P CA -0.479 62.687 63.100 0.111 0.000 0.795 225 P CB 1.171 32.928 31.700 0.095 0.000 1.038 226 G N -2.167 106.650 108.800 0.029 0.000 2.503 226 G HA2 0.278 4.055 3.960 -0.305 0.000 0.257 226 G HA3 0.278 4.108 3.960 -0.217 0.000 0.257 226 G C -1.751 172.840 174.900 -0.515 0.000 1.214 226 G CA -0.606 44.345 45.100 -0.248 0.000 0.839 226 G HN -0.355 8.010 8.290 0.126 0.000 0.559 227 V N 1.737 121.030 119.914 -1.035 0.000 2.459 227 V HA 0.546 4.404 4.120 -0.702 -0.159 0.295 227 V C -1.010 174.332 176.094 -1.253 0.000 1.029 227 V CA -0.890 60.738 62.300 -1.121 0.000 0.874 227 V CB 1.869 32.578 31.823 -1.858 0.000 0.985 227 V HN 0.496 8.056 8.190 -1.050 0.000 0.438 228 Y N 5.481 125.381 120.300 -0.668 0.000 2.485 228 Y HA 0.607 5.090 4.550 -0.365 -0.152 0.345 228 Y C 0.352 175.961 175.900 -0.484 0.000 0.998 228 Y CA -2.331 55.388 58.100 -0.634 0.000 1.059 228 Y CB 3.563 41.383 38.460 -1.067 0.000 1.234 228 Y HN 1.102 9.006 8.280 -0.627 0.000 0.461 229 T N 4.971 119.488 114.554 -0.061 0.000 2.901 229 T HA -0.030 4.518 4.350 0.098 -0.139 0.301 229 T C -0.633 174.190 174.700 0.205 0.000 1.012 229 T CA 1.720 63.867 62.100 0.078 0.000 1.135 229 T CB 0.504 69.408 68.868 0.061 0.000 0.936 229 T HN 0.425 8.660 8.240 -0.008 0.000 0.539 230 K N 7.856 128.466 120.400 0.350 0.000 2.150 230 K HA 0.165 4.908 4.320 0.707 0.000 0.261 230 K C 1.065 177.923 176.600 0.431 0.000 1.127 230 K CA -0.804 55.773 56.287 0.484 0.000 0.989 230 K CB -0.300 32.444 32.500 0.406 0.000 1.475 230 K HN 0.143 8.491 8.250 0.328 0.098 0.391 231 V N 6.010 126.161 119.914 0.394 0.000 2.380 231 V HA -0.551 3.871 4.120 0.503 0.000 0.251 231 V C 1.354 177.618 176.094 0.283 0.000 1.063 231 V CA 3.981 66.501 62.300 0.366 0.000 1.055 231 V CB -0.275 31.690 31.823 0.236 0.000 0.657 231 V HN 0.208 8.639 8.190 0.402 0.000 0.455 232 c N -4.162 114.539 118.600 0.169 0.000 2.409 232 c HA -0.195 4.421 4.570 0.077 0.000 0.288 232 c C 1.365 175.474 174.090 0.031 0.000 1.395 232 c CA 1.398 57.774 56.329 0.079 0.000 1.792 232 c CB -2.099 40.428 42.510 0.028 0.000 1.847 232 c HN 0.474 8.786 8.230 0.173 0.022 0.534 233 N N 0.578 119.264 118.700 -0.024 0.000 2.412 233 N HA -0.036 4.606 4.740 -0.162 0.000 0.184 233 N C 0.200 175.466 175.510 -0.407 0.000 1.101 233 N CA 0.990 53.882 53.050 -0.263 0.000 0.881 233 N CB 0.128 38.324 38.487 -0.486 0.000 0.969 233 N HN -0.379 7.986 8.380 0.064 0.055 0.459 234 Y N -4.067 116.310 120.300 0.127 0.000 2.557 234 Y HA 0.158 4.860 4.550 0.254 0.000 0.247 234 Y C 0.505 176.545 175.900 0.233 0.000 1.164 234 Y CA -0.454 57.783 58.100 0.229 0.000 1.218 234 Y CB -0.099 38.531 38.460 0.282 0.000 1.210 234 Y HN -0.113 8.090 8.280 0.181 0.185 0.529 235 V N 1.705 121.755 119.914 0.228 0.000 2.332 235 V HA -0.588 3.620 4.120 0.146 0.000 0.248 235 V C 1.641 177.801 176.094 0.110 0.000 1.055 235 V CA 5.084 67.469 62.300 0.143 0.000 1.038 235 V CB -0.662 31.208 31.823 0.077 0.000 0.651 235 V HN -0.308 7.978 8.190 0.160 0.000 0.450 236 S N -0.540 115.231 115.700 0.119 0.000 2.348 236 S HA -0.358 4.136 4.470 0.039 0.000 0.221 236 S C 1.804 176.476 174.600 0.120 0.000 1.033 236 S CA 3.189 61.443 58.200 0.090 0.000 1.010 236 S CB -0.451 62.802 63.200 0.089 0.000 0.891 236 S HN 0.050 8.431 8.310 0.119 0.000 0.442 237 W N 1.707 123.046 121.300 0.064 0.000 2.338 237 W HA -0.236 4.441 4.660 0.029 0.000 0.304 237 W C 1.542 178.071 176.519 0.017 0.000 1.212 237 W CA 3.142 60.529 57.345 0.070 0.000 1.264 237 W CB -0.208 29.373 29.460 0.203 0.000 1.142 237 W HN -0.169 8.242 8.180 0.386 0.000 0.512 238 I N -0.836 119.677 120.570 -0.095 0.000 2.142 238 I HA -0.758 2.893 4.170 -0.865 0.000 0.240 238 I C 1.869 177.729 176.117 -0.429 0.000 1.078 238 I CA 4.526 65.576 61.300 -0.417 0.000 1.343 238 I CB -0.227 37.708 38.000 -0.107 0.000 1.046 238 I HN 0.276 8.634 8.210 0.247 0.000 0.405 239 K N -1.496 118.764 120.400 -0.233 0.000 2.063 239 K HA -0.491 3.680 4.320 -0.248 0.000 0.208 239 K C 2.573 179.023 176.600 -0.250 0.000 1.048 239 K CA 3.850 60.007 56.287 -0.216 0.000 0.928 239 K CB -0.417 32.017 32.500 -0.109 0.000 0.713 239 K HN -0.005 8.172 8.250 -0.122 0.000 0.442 240 Q N -1.311 118.355 119.800 -0.222 0.000 2.079 240 Q HA -0.303 3.950 4.340 -0.145 0.000 0.200 240 Q C 2.293 178.118 176.000 -0.292 0.000 0.974 240 Q CA 3.424 59.111 55.803 -0.194 0.000 0.840 240 Q CB -0.070 28.605 28.738 -0.104 0.000 0.898 240 Q HN 0.071 8.232 8.270 -0.182 0.000 0.430 241 T N 1.770 116.031 114.554 -0.489 0.000 2.737 241 T HA -0.309 3.822 4.350 -0.365 0.000 0.265 241 T C 2.498 176.840 174.700 -0.597 0.000 1.038 241 T CA 4.997 66.759 62.100 -0.564 0.000 1.144 241 T CB -0.199 68.094 68.868 -0.960 0.000 0.866 241 T HN -0.046 7.843 8.240 -0.585 0.000 0.434 242 I N -2.047 118.032 120.570 -0.819 0.000 2.394 242 I HA -0.210 3.057 4.170 -1.505 0.000 0.251 242 I C 1.316 177.192 176.117 -0.402 0.000 1.136 242 I CA 3.041 63.703 61.300 -1.064 0.000 1.425 242 I CB -0.642 36.522 38.000 -1.393 0.000 1.079 242 I HN 0.112 7.851 8.210 -0.785 0.000 0.425 243 A N -0.287 122.364 122.820 -0.280 0.000 2.066 243 A HA -0.133 4.142 4.320 -0.075 0.000 0.218 243 A C 0.621 178.167 177.584 -0.062 0.000 1.157 243 A CA 1.927 53.892 52.037 -0.120 0.000 0.670 243 A CB -0.267 18.670 19.000 -0.104 0.000 0.804 243 A HN -0.211 7.724 8.150 -0.333 0.016 0.453 244 S N -3.124 112.525 115.700 -0.085 0.000 2.572 244 S HA 0.142 4.607 4.470 -0.008 0.000 0.228 244 S C -0.982 173.635 174.600 0.028 0.000 0.963 244 S CA 0.227 58.411 58.200 -0.027 0.000 0.939 244 S CB 0.594 63.769 63.200 -0.043 0.000 0.804 244 S HN -0.510 7.561 8.310 -0.160 0.143 0.480 245 N N 0.000 118.754 118.700 0.090 0.000 1.763 245 N HA 0.000 4.829 4.740 0.149 0.000 0.220 245 N CA 0.000 53.185 53.050 0.225 0.000 0.885 245 N CB 0.000 38.688 38.487 0.335 0.000 1.341 245 N HN 0.000 8.354 8.380 0.064 0.064 0.667