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 1c2d_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 4.173 4.170 0.005 0.000 0.288 16 I C 0.000 176.096 176.117 -0.034 0.000 1.063 16 I CA 0.000 61.282 61.300 -0.029 0.000 1.566 16 I CB 0.000 37.952 38.000 -0.081 0.000 1.214 17 V N 4.513 124.422 119.914 -0.009 0.000 2.555 17 V HA 0.294 4.519 4.120 -0.027 -0.122 0.302 17 V C 0.463 176.555 176.094 -0.002 0.000 1.038 17 V CA -1.876 60.417 62.300 -0.012 0.000 0.887 17 V CB 1.678 33.502 31.823 0.001 0.000 0.991 17 V HN 0.737 8.936 8.190 0.015 0.000 0.434 18 G N 6.518 115.311 108.800 -0.010 0.000 2.198 18 G HA2 -0.400 3.554 3.960 -0.010 0.000 0.260 18 G HA3 -0.400 3.695 3.960 -0.022 -0.149 0.260 18 G C -0.758 174.146 174.900 0.008 0.000 1.025 18 G CA 0.614 45.708 45.100 -0.010 0.000 0.769 18 G HN 0.783 9.064 8.290 -0.015 0.000 0.507 19 G N -1.893 106.907 108.800 -0.000 0.000 2.753 19 G HA2 0.594 4.602 3.960 0.080 0.000 0.285 19 G HA3 0.594 4.583 3.960 -0.113 -0.097 0.285 19 G C -1.849 173.075 174.900 0.040 0.000 1.344 19 G CA -1.223 43.871 45.100 -0.009 0.000 1.050 19 G HN -0.721 7.530 8.290 -0.019 0.027 0.532 20 Y N -5.841 114.436 120.300 -0.038 0.000 2.693 20 Y HA 0.450 4.980 4.550 -0.034 0.000 0.331 20 Y C -1.743 174.128 175.900 -0.049 0.000 1.092 20 Y CA -2.947 55.130 58.100 -0.038 0.000 1.131 20 Y CB 1.256 39.697 38.460 -0.032 0.000 1.318 20 Y HN 0.459 8.254 8.280 -0.643 0.099 0.510 21 T N 2.198 116.828 114.554 0.127 0.000 2.737 21 T HA 0.131 4.584 4.350 -0.097 -0.161 0.296 21 T C 0.270 175.030 174.700 0.099 0.000 0.922 21 T CA 1.180 63.291 62.100 0.018 0.000 1.079 21 T CB -0.118 68.779 68.868 0.049 0.000 0.892 21 T HN 0.150 8.527 8.240 0.228 0.000 0.514 22 c N 6.684 125.235 118.600 -0.081 0.000 2.413 22 c HA -0.093 4.535 4.570 0.096 0.000 0.277 22 c C 0.588 174.710 174.090 0.053 0.000 1.228 22 c CA 0.784 57.101 56.329 -0.020 0.000 1.731 22 c CB -0.519 41.897 42.510 -0.156 0.000 2.042 22 c HN 0.417 8.529 8.230 -0.196 0.000 0.468 23 G N -3.261 105.544 108.800 0.009 0.000 2.465 23 G HA2 -0.150 3.827 3.960 0.028 0.000 0.681 23 G HA3 -0.150 3.829 3.960 0.031 0.000 0.681 23 G C -2.526 172.375 174.900 0.001 0.000 1.340 23 G CA -1.043 44.070 45.100 0.021 0.000 0.884 23 G HN -0.486 7.787 8.290 -0.029 0.000 0.650 24 A N 2.468 125.298 122.820 0.016 0.000 2.524 24 A HA -0.159 4.462 4.320 0.031 -0.282 0.250 24 A C -0.033 177.557 177.584 0.010 0.000 1.078 24 A CA 1.226 53.277 52.037 0.023 0.000 0.761 24 A CB -0.128 18.891 19.000 0.032 0.000 1.012 24 A HN 0.198 8.362 8.150 0.022 0.000 0.500 25 N N -1.960 116.744 118.700 0.008 0.000 2.710 25 N HA -0.361 4.370 4.740 -0.014 0.000 0.249 25 N C 0.370 175.862 175.510 -0.031 0.000 1.059 25 N CA 1.534 54.579 53.050 -0.009 0.000 0.720 25 N CB -1.705 36.787 38.487 0.009 0.000 0.983 25 N HN 0.585 8.979 8.380 0.024 0.000 0.544 26 T N -3.888 110.638 114.554 -0.047 0.000 3.067 26 T HA -0.056 4.285 4.350 -0.015 0.000 0.257 26 T C -0.141 174.505 174.700 -0.090 0.000 1.105 26 T CA 1.571 63.648 62.100 -0.039 0.000 1.104 26 T CB 0.742 69.601 68.868 -0.014 0.000 0.925 26 T HN -0.480 7.708 8.240 -0.054 0.019 0.498 27 V N 2.544 122.342 119.914 -0.192 0.000 2.271 27 V HA 0.363 4.235 4.120 -0.414 0.000 0.259 27 V C -1.237 174.528 176.094 -0.547 0.000 1.030 27 V CA -3.503 58.529 62.300 -0.446 0.000 0.957 27 V CB 0.681 32.228 31.823 -0.460 0.000 1.186 27 V HN -0.332 7.717 8.190 -0.168 0.040 0.471 28 P HA 0.061 4.513 4.420 -0.101 -0.092 0.234 28 P C -0.284 176.957 177.300 -0.098 0.000 1.167 28 P CA 1.476 64.492 63.100 -0.139 0.000 0.763 28 P CB 0.057 31.750 31.700 -0.012 0.000 0.835 29 Y N -6.011 114.316 120.300 0.045 0.000 2.457 29 Y HA 0.599 5.352 4.550 0.059 -0.167 0.263 29 Y C -0.573 175.367 175.900 0.066 0.000 1.164 29 Y CA -3.858 54.274 58.100 0.054 0.000 1.274 29 Y CB -1.230 37.258 38.460 0.046 0.000 1.097 29 Y HN -0.397 7.169 8.280 -1.064 0.076 0.523 30 Q N 2.726 122.393 119.800 -0.221 0.000 2.327 30 Q HA 0.256 4.781 4.340 0.089 -0.131 0.254 30 Q C -0.328 175.745 176.000 0.121 0.000 0.952 30 Q CA 0.110 55.890 55.803 -0.037 0.000 0.884 30 Q CB 1.629 30.243 28.738 -0.207 0.000 1.224 30 Q HN -0.526 7.377 8.270 -0.501 0.066 0.422 31 V N -1.439 118.592 119.914 0.195 0.000 3.102 31 V HA 0.822 5.174 4.120 0.191 -0.118 0.312 31 V C -1.828 174.421 176.094 0.258 0.000 1.135 31 V CA -2.859 59.557 62.300 0.194 0.000 1.022 31 V CB 3.756 35.644 31.823 0.107 0.000 1.056 31 V HN 0.066 8.371 8.190 0.191 0.000 0.436 32 S N 0.359 116.128 115.700 0.115 0.000 2.502 32 S HA 0.478 5.190 4.470 0.223 -0.108 0.304 32 S C -1.294 173.222 174.600 -0.141 0.000 1.097 32 S CA -2.110 56.101 58.200 0.020 0.000 1.045 32 S CB 1.652 64.658 63.200 -0.324 0.000 1.019 32 S HN 0.083 8.428 8.310 0.057 0.000 0.481 33 L N 7.160 128.181 121.223 -0.337 0.000 2.289 33 L HA 0.658 4.968 4.340 -0.285 -0.141 0.285 33 L C -1.423 175.106 176.870 -0.568 0.000 1.049 33 L CA -0.918 53.613 54.840 -0.515 0.000 0.804 33 L CB 1.301 42.809 42.059 -0.920 0.000 1.195 33 L HN 0.893 8.883 8.230 -0.400 0.000 0.428 38 G N 0.639 109.229 108.800 -0.350 0.000 2.278 38 G HA2 -0.260 3.647 3.960 -0.087 0.000 0.210 38 G HA3 -0.260 3.686 3.960 -0.023 0.000 0.210 38 G C -1.561 173.326 174.900 -0.021 0.000 1.000 38 G CA 0.252 45.270 45.100 -0.137 0.000 0.635 38 G HN 0.252 8.667 8.290 -0.290 -0.298 0.495 39 Y N -5.450 114.828 120.300 -0.036 0.000 2.656 39 Y HA 0.281 4.797 4.550 -0.057 0.000 0.334 39 Y C -2.315 173.602 175.900 0.029 0.000 1.179 39 Y CA -3.212 54.872 58.100 -0.027 0.000 1.050 39 Y CB 0.792 39.233 38.460 -0.033 0.000 1.308 39 Y HN -1.158 6.579 8.280 -0.894 0.007 0.456 40 H N 2.149 121.217 119.070 -0.003 0.000 2.767 40 H HA 0.100 4.729 4.556 -0.219 -0.203 0.316 40 H C -0.382 175.017 175.328 0.119 0.000 1.059 40 H CA -0.421 55.568 56.048 -0.098 0.000 1.461 40 H CB 0.337 29.980 29.762 -0.199 0.000 1.475 40 H HN 0.248 8.650 8.280 0.204 0.000 0.531 41 F N 2.318 121.882 119.950 -0.643 0.000 2.876 41 F HA 0.302 4.738 4.527 -0.152 0.000 0.344 41 F C -1.652 173.891 175.800 -0.428 0.000 1.029 41 F CA -0.667 57.120 58.000 -0.355 0.000 1.154 41 F CB 1.690 40.595 39.000 -0.158 0.000 1.040 41 F HN 0.204 7.924 8.300 -0.968 0.000 0.576 42 c N -2.018 115.837 118.600 -1.242 0.000 3.320 42 c HA 0.322 4.739 4.570 -0.254 0.000 0.335 42 c C -1.692 172.168 174.090 -0.383 0.000 1.430 42 c CA -0.214 55.753 56.329 -0.602 0.000 1.271 42 c CB 4.030 46.229 42.510 -0.519 0.000 1.609 42 c HN -0.795 6.441 8.230 -1.656 0.000 0.457 43 G N -1.019 107.755 108.800 -0.044 0.000 2.667 43 G HA2 0.813 5.070 3.960 0.213 0.000 0.310 43 G HA3 0.813 4.907 3.960 0.224 0.000 0.310 43 G C -2.624 172.301 174.900 0.041 0.000 1.259 43 G CA -1.677 43.503 45.100 0.132 0.000 1.019 43 G HN 0.691 8.964 8.290 -0.028 0.000 0.496 44 G N -3.915 104.943 108.800 0.096 0.000 2.600 44 G HA2 0.635 4.895 3.960 0.080 0.000 0.293 44 G HA3 0.635 4.632 3.960 0.061 0.000 0.293 44 G C -2.987 171.999 174.900 0.144 0.000 1.408 44 G CA -0.020 45.133 45.100 0.088 0.000 0.782 44 G HN -0.550 7.831 8.290 0.152 0.000 0.482 45 S N -0.838 114.954 115.700 0.154 0.000 2.521 45 S HA 0.894 5.746 4.470 0.272 -0.218 0.295 45 S C -1.350 173.358 174.600 0.180 0.000 1.098 45 S CA -1.023 57.304 58.200 0.211 0.000 0.999 45 S CB 3.822 67.138 63.200 0.192 0.000 1.034 45 S HN 0.344 8.733 8.310 0.132 0.000 0.483 46 L N 5.324 126.669 121.223 0.204 0.000 2.319 46 L HA 0.208 4.748 4.340 0.148 -0.111 0.280 46 L C -0.535 176.423 176.870 0.146 0.000 1.099 46 L CA -0.302 54.636 54.840 0.163 0.000 0.828 46 L CB 1.363 43.516 42.059 0.156 0.000 1.150 46 L HN 0.628 8.905 8.230 0.268 0.114 0.442 47 I N -0.410 120.242 120.570 0.137 0.000 3.854 47 I HA 0.430 4.800 4.170 0.074 -0.155 0.312 47 I C -0.795 175.383 176.117 0.101 0.000 1.273 47 I CA -0.337 61.024 61.300 0.101 0.000 1.298 47 I CB 0.894 38.945 38.000 0.084 0.000 1.071 47 I HN 0.302 8.610 8.210 0.163 0.000 0.428 48 N N -1.950 116.830 118.700 0.134 0.000 3.348 48 N HA 0.136 4.932 4.740 0.094 0.000 0.233 48 N C 0.235 175.818 175.510 0.121 0.000 1.440 48 N CA -0.647 52.476 53.050 0.122 0.000 0.887 48 N CB 1.569 40.138 38.487 0.136 0.000 1.410 48 N HN -0.877 7.597 8.380 0.156 0.000 0.502 49 S N 0.156 115.910 115.700 0.091 0.000 2.441 49 S HA -0.421 4.082 4.470 0.054 0.000 0.242 49 S C 0.748 175.368 174.600 0.034 0.000 1.018 49 S CA 3.402 61.638 58.200 0.059 0.000 0.988 49 S CB -0.159 63.067 63.200 0.043 0.000 0.778 49 S HN 0.662 9.022 8.310 0.082 0.000 0.498 50 Q N -3.090 116.742 119.800 0.052 0.000 2.189 50 Q HA 0.202 4.462 4.340 -0.134 0.000 0.223 50 Q C -1.185 174.645 176.000 -0.284 0.000 0.828 50 Q CA -0.129 55.610 55.803 -0.106 0.000 0.967 50 Q CB 1.356 30.018 28.738 -0.126 0.000 1.139 50 Q HN -0.001 8.297 8.270 0.131 0.050 0.497 51 W N -2.009 119.296 121.300 0.008 0.000 2.936 51 W HA 0.686 5.553 4.660 0.005 -0.204 0.338 51 W C -1.588 174.943 176.519 0.020 0.000 1.121 51 W CA -0.782 56.566 57.345 0.005 0.000 1.209 51 W CB 4.003 33.452 29.460 -0.017 0.000 1.420 51 W HN -0.342 7.968 8.180 0.216 0.000 0.516 52 V N 1.011 121.087 119.914 0.270 0.000 2.823 52 V HA 0.807 5.196 4.120 0.173 -0.165 0.312 52 V C -1.574 174.639 176.094 0.199 0.000 1.072 52 V CA -1.981 60.429 62.300 0.184 0.000 0.937 52 V CB 4.144 36.033 31.823 0.110 0.000 1.013 52 V HN 0.946 9.320 8.190 0.307 0.000 0.430 53 V N 0.752 120.759 119.914 0.155 0.000 2.555 53 V HA 0.979 5.362 4.120 0.163 -0.166 0.302 53 V C -1.667 174.493 176.094 0.109 0.000 1.038 53 V CA -2.656 59.729 62.300 0.141 0.000 0.887 53 V CB 2.224 34.123 31.823 0.127 0.000 0.991 53 V HN 0.352 8.628 8.190 0.143 0.000 0.434 54 S N 4.240 119.994 115.700 0.091 0.000 2.973 54 S HA 0.582 5.282 4.470 0.051 -0.200 0.317 54 S C -1.804 172.804 174.600 0.012 0.000 1.196 54 S CA -2.383 55.843 58.200 0.042 0.000 0.894 54 S CB 2.362 65.570 63.200 0.013 0.000 1.292 54 S HN 0.677 9.052 8.310 0.109 0.000 0.614 55 A N -0.837 121.950 122.820 -0.056 0.000 2.303 55 A HA 0.462 4.897 4.320 -0.064 -0.153 0.317 55 A C 0.283 177.758 177.584 -0.181 0.000 1.149 55 A CA -1.741 50.228 52.037 -0.114 0.000 0.822 55 A CB 1.592 20.479 19.000 -0.188 0.000 1.131 55 A HN 0.341 8.443 8.150 -0.080 0.000 0.493 56 A N 3.113 125.774 122.820 -0.264 0.000 2.014 56 A HA -0.159 4.025 4.320 -0.226 0.000 0.218 56 A C 1.083 178.445 177.584 -0.369 0.000 1.163 56 A CA 2.543 54.313 52.037 -0.446 0.000 0.652 56 A CB -0.037 18.335 19.000 -1.047 0.000 0.808 56 A HN 0.509 8.583 8.150 -0.239 -0.068 0.449 57 H N -5.427 113.507 119.070 -0.226 0.000 2.556 57 H HA -0.014 4.577 4.556 0.060 0.000 0.268 57 H C -0.237 175.148 175.328 0.094 0.000 0.996 57 H CA 0.887 56.946 56.048 0.019 0.000 1.157 57 H CB -1.505 28.334 29.762 0.128 0.000 1.355 57 H HN -0.109 8.309 8.280 -0.149 -0.228 0.597 58 c N -1.410 117.075 118.600 -0.191 0.000 2.754 58 c HA 0.059 4.682 4.570 0.088 0.000 0.276 58 c C -0.784 173.392 174.090 0.143 0.000 1.264 58 c CA 0.029 56.358 56.329 0.000 0.000 1.700 58 c CB -1.678 40.796 42.510 -0.060 0.000 1.885 58 c HN -0.569 7.301 8.230 -0.250 0.211 0.607 59 Y N 2.068 122.363 120.300 -0.008 0.000 2.526 59 Y HA -0.205 4.362 4.550 0.029 0.000 0.330 59 Y C -1.197 174.684 175.900 -0.032 0.000 1.156 59 Y CA 1.567 59.666 58.100 -0.001 0.000 1.419 59 Y CB 0.711 39.156 38.460 -0.025 0.000 1.250 59 Y HN -0.675 7.503 8.280 0.141 0.187 0.540 60 K N 7.253 127.064 120.400 -0.981 0.000 2.548 60 K HA 0.196 4.020 4.320 -0.826 0.000 0.282 60 K C -2.217 173.879 176.600 -0.839 0.000 1.006 60 K CA -1.170 54.601 56.287 -0.860 0.000 0.892 60 K CB 4.079 36.166 32.500 -0.688 0.000 1.499 60 K HN 0.208 7.944 8.250 -0.856 0.000 0.433 61 S N -0.501 114.882 115.700 -0.528 0.000 2.593 61 S HA 0.140 4.465 4.470 -0.242 0.000 0.297 61 S C 0.485 174.961 174.600 -0.206 0.000 1.112 61 S CA -0.510 57.521 58.200 -0.282 0.000 1.043 61 S CB 0.944 64.051 63.200 -0.156 0.000 1.054 61 S HN 0.004 8.039 8.310 -0.459 0.000 0.516 62 G N 3.451 112.175 108.800 -0.127 0.000 2.385 62 G HA2 -0.236 3.678 3.960 -0.077 0.000 0.294 62 G HA3 -0.236 3.656 3.960 -0.114 0.000 0.294 62 G C -1.805 173.029 174.900 -0.111 0.000 1.070 62 G CA 0.066 45.102 45.100 -0.107 0.000 1.172 62 G HN 0.295 8.530 8.290 -0.092 0.000 0.516 63 I N -0.616 119.911 120.570 -0.072 0.000 2.460 63 I HA 0.220 4.519 4.170 -0.019 -0.141 0.298 63 I C -2.007 174.085 176.117 -0.041 0.000 0.989 63 I CA -1.511 59.774 61.300 -0.025 0.000 1.173 63 I CB 2.249 40.276 38.000 0.043 0.000 1.338 63 I HN -0.501 7.672 8.210 -0.062 0.000 0.456 64 Q N 5.511 125.275 119.800 -0.060 0.000 2.312 64 Q HA 0.512 4.929 4.340 -0.055 -0.110 0.263 64 Q C -1.672 174.272 176.000 -0.093 0.000 0.995 64 Q CA -1.484 54.271 55.803 -0.080 0.000 0.853 64 Q CB 3.982 32.645 28.738 -0.124 0.000 1.300 64 Q HN 0.615 8.852 8.270 -0.056 0.000 0.448 65 V N 6.722 126.602 119.914 -0.057 0.000 2.370 65 V HA 0.276 4.473 4.120 -0.074 -0.122 0.279 65 V C -1.390 174.703 176.094 -0.003 0.000 1.029 65 V CA -0.252 62.023 62.300 -0.041 0.000 0.870 65 V CB 0.828 32.643 31.823 -0.013 0.000 0.984 65 V HN 1.136 9.197 8.190 -0.034 0.109 0.451 66 R N 6.643 127.128 120.500 -0.025 0.000 2.387 66 R HA 0.759 5.456 4.340 0.279 -0.189 0.314 66 R C -1.017 175.359 176.300 0.126 0.000 0.958 66 R CA -1.375 54.778 56.100 0.088 0.000 0.846 66 R CB 2.023 32.231 30.300 -0.153 0.000 1.147 66 R HN 0.883 9.111 8.270 -0.069 0.000 0.447 70 E N -1.182 119.121 120.200 0.171 0.000 2.283 70 E HA 0.101 4.544 4.350 0.154 0.000 0.271 70 E C -1.621 175.169 176.600 0.317 0.000 1.031 70 E CA 0.278 56.803 56.400 0.209 0.000 0.868 70 E CB 1.786 31.564 29.700 0.130 0.000 1.094 70 E HN -0.486 7.965 8.360 0.189 0.023 0.401 71 D N 0.307 120.883 120.400 0.293 0.000 2.887 71 D HA -0.020 4.837 4.640 0.360 0.000 0.162 71 D C -1.224 175.293 176.300 0.362 0.000 1.495 71 D CA 1.151 55.333 54.000 0.304 0.000 1.531 71 D CB 2.198 43.086 40.800 0.145 0.000 1.459 71 D HN -0.001 8.489 8.370 0.200 0.000 0.256 72 N N 1.035 119.846 118.700 0.185 0.000 2.419 72 N HA 0.269 5.275 4.740 0.182 -0.156 0.264 72 N C 0.935 176.452 175.510 0.012 0.000 1.031 72 N CA -0.582 52.542 53.050 0.124 0.000 0.951 72 N CB 1.161 39.696 38.487 0.079 0.000 1.101 72 N HN -0.648 8.018 8.380 0.138 -0.204 0.488 73 I N -1.303 119.184 120.570 -0.139 0.000 3.578 73 I HA 0.165 4.368 4.170 -0.272 -0.196 0.295 73 I C -0.100 175.921 176.117 -0.159 0.000 1.280 73 I CA 0.733 61.850 61.300 -0.305 0.000 1.347 73 I CB -0.352 37.222 38.000 -0.709 0.000 1.051 73 I HN 0.512 8.657 8.210 -0.109 0.000 0.460 74 N N -1.567 117.088 118.700 -0.075 0.000 2.356 74 N HA 0.118 4.830 4.740 -0.046 0.000 0.178 74 N C -0.399 175.112 175.510 0.002 0.000 1.075 74 N CA 1.125 54.156 53.050 -0.032 0.000 0.889 74 N CB 1.718 40.198 38.487 -0.011 0.000 0.999 74 N HN 0.188 8.838 8.380 -0.051 -0.301 0.464 75 V N -0.361 119.563 119.914 0.016 0.000 2.680 75 V HA 0.063 4.203 4.120 0.033 0.000 0.309 75 V C -1.208 174.919 176.094 0.055 0.000 1.052 75 V CA -1.192 61.129 62.300 0.034 0.000 0.908 75 V CB 2.787 34.630 31.823 0.032 0.000 1.001 75 V HN -0.662 7.670 8.190 0.010 -0.136 0.431 76 V N 6.926 126.876 119.914 0.060 0.000 2.372 76 V HA -0.138 4.234 4.120 0.098 -0.193 0.261 76 V C 0.220 176.330 176.094 0.026 0.000 1.055 76 V CA 0.472 62.809 62.300 0.062 0.000 0.930 76 V CB -0.254 31.599 31.823 0.049 0.000 1.031 76 V HN 0.297 8.516 8.190 0.049 0.000 0.479 77 E N 8.827 129.041 120.200 0.025 0.000 2.463 77 E HA 0.066 4.424 4.350 0.014 0.000 0.193 77 E C 0.300 176.897 176.600 -0.004 0.000 1.041 77 E CA -0.085 56.324 56.400 0.015 0.000 0.879 77 E CB 0.093 29.811 29.700 0.029 0.000 0.997 77 E HN 0.517 9.224 8.360 0.038 -0.324 0.478 78 G N -1.226 107.557 108.800 -0.028 0.000 2.284 78 G HA2 -0.395 3.526 3.960 -0.065 0.000 0.230 78 G HA3 -0.395 3.546 3.960 -0.032 0.000 0.230 78 G C 0.006 174.869 174.900 -0.061 0.000 1.021 78 G CA 0.550 45.621 45.100 -0.048 0.000 0.619 78 G HN -0.075 8.221 8.290 -0.033 -0.026 0.510 79 N N 0.928 119.603 118.700 -0.042 0.000 2.320 79 N HA 0.073 4.784 4.740 -0.048 0.000 0.237 79 N C -1.754 173.724 175.510 -0.053 0.000 1.129 79 N CA -0.692 52.334 53.050 -0.039 0.000 0.854 79 N CB 0.555 39.038 38.487 -0.007 0.000 1.083 79 N HN 0.322 8.632 8.380 -0.021 0.058 0.504 80 E N -0.657 119.470 120.200 -0.123 0.000 2.250 80 E HA 0.405 4.956 4.350 -0.031 -0.220 0.265 80 E C -0.442 175.977 176.600 -0.301 0.000 1.033 80 E CA -1.045 55.252 56.400 -0.171 0.000 0.888 80 E CB 1.563 31.102 29.700 -0.269 0.000 1.151 80 E HN -0.482 7.703 8.360 -0.153 0.082 0.412 81 Q N -0.094 119.595 119.800 -0.186 0.000 2.263 81 Q HA 0.308 4.503 4.340 -0.242 0.000 0.266 81 Q C -1.493 174.597 176.000 0.150 0.000 1.002 81 Q CA -1.013 54.720 55.803 -0.118 0.000 0.790 81 Q CB 3.156 31.882 28.738 -0.019 0.000 1.272 81 Q HN 0.114 8.382 8.270 -0.003 0.000 0.435 82 F N 3.267 123.199 119.950 -0.029 0.000 2.402 82 F HA 0.769 5.444 4.527 -0.042 -0.173 0.355 82 F C -0.010 175.768 175.800 -0.037 0.000 1.123 82 F CA -1.571 56.406 58.000 -0.038 0.000 1.021 82 F CB 1.821 40.797 39.000 -0.040 0.000 1.160 82 F HN 0.240 8.503 8.300 -0.062 0.000 0.451 83 I N 2.319 122.973 120.570 0.139 0.000 2.647 83 I HA 0.315 4.514 4.170 0.049 0.000 0.295 83 I C -1.712 174.411 176.117 0.010 0.000 1.078 83 I CA -1.462 59.867 61.300 0.050 0.000 1.048 83 I CB 4.654 42.667 38.000 0.022 0.000 1.239 83 I HN 0.794 9.081 8.210 0.127 0.000 0.421 84 S N 5.694 121.389 115.700 -0.009 0.000 2.652 84 S HA 0.324 4.895 4.470 -0.033 -0.121 0.270 84 S C -0.640 173.930 174.600 -0.049 0.000 1.243 84 S CA 0.277 58.459 58.200 -0.030 0.000 0.999 84 S CB 1.421 64.603 63.200 -0.030 0.000 0.973 84 S HN 0.176 8.482 8.310 -0.005 0.000 0.544 85 A N 1.230 124.018 122.820 -0.053 0.000 2.316 85 A HA 0.455 4.867 4.320 -0.103 -0.154 0.284 85 A C -0.401 177.138 177.584 -0.074 0.000 1.115 85 A CA -0.913 51.080 52.037 -0.073 0.000 0.812 85 A CB 1.001 19.974 19.000 -0.046 0.000 1.064 85 A HN -0.239 7.884 8.150 -0.044 0.000 0.489 86 S N 1.696 117.331 115.700 -0.108 0.000 2.475 86 S HA 0.108 4.543 4.470 -0.059 0.000 0.224 86 S C 0.302 174.867 174.600 -0.057 0.000 1.042 86 S CA 1.073 59.221 58.200 -0.086 0.000 0.935 86 S CB 1.172 64.301 63.200 -0.119 0.000 0.801 86 S HN 0.471 8.571 8.310 -0.162 0.113 0.509 87 K N 0.018 120.375 120.400 -0.072 0.000 2.568 87 K HA 0.284 4.624 4.320 0.033 0.000 0.273 87 K C -2.508 174.122 176.600 0.051 0.000 0.951 87 K CA -0.387 55.903 56.287 0.005 0.000 0.854 87 K CB 2.833 35.347 32.500 0.024 0.000 1.424 87 K HN -0.794 7.376 8.250 -0.134 0.000 0.427 88 S N 1.692 117.469 115.700 0.128 0.000 2.502 88 S HA 0.850 5.618 4.470 0.190 -0.184 0.304 88 S C -0.707 174.013 174.600 0.201 0.000 1.097 88 S CA -0.673 57.643 58.200 0.193 0.000 1.045 88 S CB 2.337 65.698 63.200 0.269 0.000 1.019 88 S HN 0.192 8.579 8.310 0.130 0.000 0.481 89 I N 8.125 128.836 120.570 0.235 0.000 2.420 89 I HA 0.171 4.441 4.170 0.167 0.000 0.282 89 I C -1.605 174.662 176.117 0.250 0.000 1.019 89 I CA -0.656 60.783 61.300 0.232 0.000 1.130 89 I CB 2.234 40.398 38.000 0.272 0.000 1.262 89 I HN 1.017 9.281 8.210 0.267 0.106 0.454 90 V N 7.308 127.292 119.914 0.116 0.000 2.686 90 V HA -0.118 4.046 4.120 0.073 0.000 0.295 90 V C -0.373 175.757 176.094 0.060 0.000 1.057 90 V CA -0.843 61.484 62.300 0.045 0.000 1.012 90 V CB 1.129 32.888 31.823 -0.107 0.000 1.006 90 V HN 0.318 8.535 8.190 0.046 0.000 0.477 91 H N 7.559 126.539 119.070 -0.151 0.000 3.034 91 H HA -0.078 3.992 4.556 -0.810 0.000 0.324 91 H C 0.524 175.731 175.328 -0.202 0.000 1.015 91 H CA 0.684 56.445 56.048 -0.477 0.000 1.429 91 H CB 1.207 30.606 29.762 -0.604 0.000 1.429 91 H HN -0.304 7.967 8.280 -0.015 0.000 0.585 92 P HA -0.118 4.239 4.420 -0.104 0.000 0.218 92 P C -0.335 176.944 177.300 -0.036 0.000 1.148 92 P CA 1.658 64.618 63.100 -0.234 0.000 0.822 92 P CB 0.344 31.890 31.700 -0.257 0.000 0.784 93 S N -1.850 113.949 115.700 0.164 0.000 2.573 93 S HA 0.039 4.560 4.470 0.085 0.000 0.244 93 S C -1.335 173.382 174.600 0.194 0.000 0.984 93 S CA -0.103 58.219 58.200 0.204 0.000 1.001 93 S CB 0.434 63.758 63.200 0.207 0.000 0.788 93 S HN -0.287 8.147 8.310 0.241 0.021 0.456 94 Y N 4.179 124.529 120.300 0.082 0.000 2.402 94 Y HA -0.174 4.565 4.550 -0.032 -0.208 0.333 94 Y C -1.020 174.870 175.900 -0.017 0.000 1.076 94 Y CA 0.517 58.618 58.100 0.002 0.000 1.299 94 Y CB 0.936 39.394 38.460 -0.004 0.000 1.197 94 Y HN -0.765 7.610 8.280 0.290 0.078 0.517 95 N N 8.000 126.280 118.700 -0.701 0.000 2.511 95 N HA 0.243 4.697 4.740 -0.477 0.000 0.249 95 N C -0.079 174.834 175.510 -0.995 0.000 0.971 95 N CA -1.245 51.426 53.050 -0.632 0.000 0.938 95 N CB 1.282 39.575 38.487 -0.322 0.000 1.131 95 N HN 0.179 8.249 8.380 -0.516 0.000 0.505 96 S N 6.573 121.706 115.700 -0.945 0.000 2.500 96 S HA -0.192 3.880 4.470 -0.664 0.000 0.239 96 S C 0.838 175.252 174.600 -0.311 0.000 0.989 96 S CA 2.627 60.491 58.200 -0.561 0.000 0.951 96 S CB -0.271 62.843 63.200 -0.142 0.000 0.759 96 S HN 0.678 8.571 8.310 -0.696 0.000 0.523 97 N N 1.254 119.770 118.700 -0.307 0.000 2.305 97 N HA -0.083 4.531 4.740 -0.209 0.000 0.179 97 N C 1.099 176.431 175.510 -0.297 0.000 1.019 97 N CA 2.078 54.983 53.050 -0.241 0.000 0.869 97 N CB 0.724 39.100 38.487 -0.184 0.000 1.000 97 N HN -0.092 8.273 8.380 -0.338 -0.188 0.431 98 T N -3.876 110.496 114.554 -0.305 0.000 3.060 98 T HA 0.066 4.186 4.350 -0.383 0.000 0.249 98 T C 0.078 174.548 174.700 -0.383 0.000 1.079 98 T CA -0.035 61.869 62.100 -0.327 0.000 1.013 98 T CB 1.189 69.932 68.868 -0.208 0.000 0.975 98 T HN -0.473 7.842 8.240 -0.297 -0.254 0.518 99 L N -3.573 117.449 121.223 -0.335 0.000 4.089 99 L HA -0.494 3.883 4.340 -0.063 -0.076 0.408 99 L C -1.787 175.083 176.870 0.001 0.000 1.184 99 L CA 0.654 55.401 54.840 -0.156 0.000 0.947 99 L CB -2.808 39.089 42.059 -0.269 0.000 2.066 99 L HN -0.024 7.930 8.230 -0.372 0.053 0.851 100 N N -0.767 117.887 118.700 -0.077 0.000 2.529 100 N HA -0.107 4.679 4.740 0.076 0.000 0.278 100 N C -0.134 175.413 175.510 0.063 0.000 1.146 100 N CA 0.391 53.449 53.050 0.014 0.000 0.980 100 N CB 1.310 39.780 38.487 -0.029 0.000 1.124 100 N HN -0.830 7.404 8.380 -0.190 0.032 0.458 101 N N -0.707 118.037 118.700 0.073 0.000 2.756 101 N HA -0.474 4.219 4.740 -0.078 0.000 0.248 101 N C -1.355 174.144 175.510 -0.018 0.000 1.062 101 N CA 1.354 54.354 53.050 -0.083 0.000 0.696 101 N CB -1.557 36.762 38.487 -0.280 0.000 0.946 101 N HN 0.658 9.101 8.380 0.105 0.000 0.548 102 D N -0.869 119.574 120.400 0.073 0.000 2.608 102 D HA 0.035 4.706 4.640 0.051 0.000 0.224 102 D C -1.889 174.342 176.300 -0.114 0.000 1.123 102 D CA -0.154 53.891 54.000 0.076 0.000 1.030 102 D CB -0.724 40.226 40.800 0.250 0.000 1.093 102 D HN -0.021 8.399 8.370 0.083 0.000 0.497 103 I N 1.731 122.163 120.570 -0.229 0.000 2.802 103 I HA 0.693 4.953 4.170 -0.092 -0.145 0.298 103 I C -3.066 173.028 176.117 -0.038 0.000 1.176 103 I CA -1.748 59.453 61.300 -0.164 0.000 1.025 103 I CB 4.029 41.822 38.000 -0.345 0.000 1.243 103 I HN -0.064 7.954 8.210 -0.247 0.043 0.424 104 M N 4.132 123.790 119.600 0.096 0.000 2.470 104 M HA 0.807 5.607 4.480 0.296 -0.143 0.285 104 M C -2.782 173.669 176.300 0.253 0.000 1.213 104 M CA -0.971 54.447 55.300 0.196 0.000 0.901 104 M CB 4.704 37.363 32.600 0.099 0.000 1.718 104 M HN 0.584 8.837 8.290 0.085 0.088 0.469 105 L N 0.519 121.924 121.223 0.304 0.000 2.334 105 L HA 1.002 5.696 4.340 0.261 -0.197 0.273 105 L C -1.134 175.936 176.870 0.332 0.000 1.013 105 L CA -1.674 53.344 54.840 0.296 0.000 0.816 105 L CB 3.709 45.884 42.059 0.193 0.000 1.278 105 L HN 0.467 8.907 8.230 0.350 0.000 0.431 106 I N 0.189 120.954 120.570 0.325 0.000 2.499 106 I HA 0.568 4.989 4.170 0.123 -0.178 0.288 106 I C -1.708 174.360 176.117 -0.081 0.000 1.048 106 I CA -1.228 60.154 61.300 0.137 0.000 1.062 106 I CB 3.454 41.503 38.000 0.081 0.000 1.238 106 I HN 0.916 9.347 8.210 0.370 0.000 0.426 107 K N 6.229 126.364 120.400 -0.442 0.000 2.110 107 K HA 0.776 4.431 4.320 -1.400 -0.175 0.263 107 K C -1.038 175.273 176.600 -0.481 0.000 0.975 107 K CA -2.099 53.565 56.287 -1.038 0.000 0.895 107 K CB 3.424 35.125 32.500 -1.331 0.000 1.060 107 K HN 0.651 8.744 8.250 -0.263 0.000 0.448 108 L N 2.882 123.842 121.223 -0.438 0.000 2.399 108 L HA 0.291 4.641 4.340 -0.169 -0.111 0.265 108 L C 1.637 178.388 176.870 -0.198 0.000 1.089 108 L CA -0.409 54.295 54.840 -0.227 0.000 0.802 108 L CB 0.841 42.806 42.059 -0.157 0.000 1.180 108 L HN 0.395 8.271 8.230 -0.589 0.000 0.454 109 K N 1.454 121.781 120.400 -0.122 0.000 2.062 109 K HA -0.209 4.048 4.320 -0.106 0.000 0.205 109 K C 0.176 176.727 176.600 -0.081 0.000 1.051 109 K CA 2.728 58.960 56.287 -0.093 0.000 0.941 109 K CB 0.548 33.013 32.500 -0.058 0.000 0.719 109 K HN 0.271 8.463 8.250 -0.097 0.000 0.440 110 S N -3.786 111.873 115.700 -0.069 0.000 2.677 110 S HA 0.155 4.596 4.470 -0.049 0.000 0.304 110 S C -1.746 172.820 174.600 -0.056 0.000 1.108 110 S CA -1.443 56.726 58.200 -0.051 0.000 0.944 110 S CB 2.224 65.405 63.200 -0.031 0.000 1.127 110 S HN -0.405 7.866 8.310 -0.066 0.000 0.511 111 A N 0.056 122.853 122.820 -0.039 0.000 2.310 111 A HA 0.222 4.647 4.320 -0.045 -0.133 0.299 111 A C -0.929 176.647 177.584 -0.013 0.000 1.147 111 A CA -0.690 51.330 52.037 -0.029 0.000 0.818 111 A CB 1.375 20.367 19.000 -0.013 0.000 1.096 111 A HN 0.156 8.287 8.150 -0.031 0.000 0.495 112 A N 1.919 124.737 122.820 -0.003 0.000 2.366 112 A HA 0.150 4.546 4.320 0.002 -0.075 0.249 112 A C -0.462 177.128 177.584 0.010 0.000 1.084 112 A CA -0.768 51.273 52.037 0.007 0.000 0.794 112 A CB 0.920 19.934 19.000 0.023 0.000 1.034 112 A HN 0.589 8.629 8.150 -0.003 0.107 0.491 113 S N 0.713 116.417 115.700 0.006 0.000 2.422 113 S HA 0.129 4.605 4.470 0.008 0.000 0.298 113 S C -1.058 173.551 174.600 0.014 0.000 1.118 113 S CA -0.558 57.646 58.200 0.006 0.000 1.083 113 S CB 0.372 63.569 63.200 -0.004 0.000 0.971 113 S HN 0.100 8.781 8.310 0.002 -0.369 0.478 114 L N 6.575 127.811 121.223 0.021 0.000 2.350 114 L HA 0.129 4.607 4.340 0.033 -0.117 0.275 114 L C -0.429 176.455 176.870 0.023 0.000 1.099 114 L CA -0.245 54.612 54.840 0.029 0.000 0.808 114 L CB 0.568 42.650 42.059 0.038 0.000 1.149 114 L HN 0.316 8.558 8.230 0.020 0.000 0.442 115 N N 3.264 121.979 118.700 0.025 0.000 3.522 115 N HA 0.212 4.963 4.740 0.019 0.000 0.328 115 N C -0.292 175.233 175.510 0.025 0.000 1.623 115 N CA -0.626 52.436 53.050 0.020 0.000 0.812 115 N CB 0.882 39.376 38.487 0.011 0.000 2.008 115 N HN 0.360 8.653 8.380 0.031 0.105 0.601 116 S N -1.117 114.595 115.700 0.020 0.000 2.419 116 S HA -0.271 4.215 4.470 0.028 0.000 0.233 116 S C 0.574 175.187 174.600 0.022 0.000 1.016 116 S CA 2.831 61.044 58.200 0.022 0.000 0.974 116 S CB -0.269 62.941 63.200 0.017 0.000 0.786 116 S HN 0.323 8.642 8.310 0.015 0.000 0.492 117 R N -2.703 117.808 120.500 0.018 0.000 2.280 117 R HA 0.051 4.398 4.340 0.011 0.000 0.195 117 R C -1.490 174.823 176.300 0.022 0.000 0.935 117 R CA 0.376 56.485 56.100 0.016 0.000 1.033 117 R CB 1.310 31.618 30.300 0.014 0.000 0.964 117 R HN -0.261 8.283 8.270 0.016 -0.264 0.489 118 V N -0.997 118.935 119.914 0.031 0.000 2.419 118 V HA 0.339 4.656 4.120 0.047 -0.170 0.287 118 V C -2.054 174.076 176.094 0.060 0.000 1.017 118 V CA -1.091 61.236 62.300 0.044 0.000 0.844 118 V CB 1.756 33.603 31.823 0.039 0.000 1.011 118 V HN -0.761 7.415 8.190 0.029 0.032 0.429 119 A N 7.215 130.087 122.820 0.086 0.000 2.532 119 A HA 0.640 5.010 4.320 0.082 0.000 0.290 119 A C -2.697 174.977 177.584 0.149 0.000 1.143 119 A CA -1.789 50.311 52.037 0.105 0.000 0.728 119 A CB 3.114 22.180 19.000 0.109 0.000 1.317 119 A HN 0.378 8.461 8.150 0.091 0.122 0.414 120 S N -2.063 113.713 115.700 0.128 0.000 2.690 120 S HA 0.588 5.283 4.470 0.166 -0.126 0.291 120 S C -0.860 173.800 174.600 0.100 0.000 1.138 120 S CA -0.997 57.280 58.200 0.129 0.000 1.013 120 S CB 2.190 65.444 63.200 0.090 0.000 1.053 120 S HN -0.026 8.344 8.310 0.099 0.000 0.539 121 I N 0.753 121.345 120.570 0.037 0.000 2.648 121 I HA 0.238 4.335 4.170 -0.121 0.000 0.304 121 I C -1.692 174.382 176.117 -0.072 0.000 1.009 121 I CA -1.726 59.498 61.300 -0.128 0.000 1.114 121 I CB 3.771 41.509 38.000 -0.437 0.000 1.293 121 I HN 0.492 8.741 8.210 0.065 0.000 0.449 122 S N 5.694 121.344 115.700 -0.085 0.000 2.610 122 S HA 0.295 4.751 4.470 -0.024 0.000 0.273 122 S C -0.892 173.681 174.600 -0.044 0.000 1.274 122 S CA -0.699 57.474 58.200 -0.046 0.000 1.023 122 S CB 0.894 64.072 63.200 -0.037 0.000 0.962 122 S HN 0.207 8.448 8.310 -0.116 0.000 0.523 123 L N 1.876 123.087 121.223 -0.019 0.000 2.399 123 L HA 0.229 4.570 4.340 0.002 0.000 0.266 123 L C -1.060 175.807 176.870 -0.005 0.000 1.114 123 L CA -2.264 52.575 54.840 -0.002 0.000 0.804 123 L CB 0.253 42.319 42.059 0.011 0.000 1.146 123 L HN 0.293 8.514 8.230 -0.015 0.000 0.451 124 P HA 0.095 4.504 4.420 -0.018 0.000 0.274 124 P C -1.056 176.243 177.300 -0.002 0.000 1.237 124 P CA -0.477 62.619 63.100 -0.006 0.000 0.793 124 P CB 0.570 32.267 31.700 -0.004 0.000 0.977 128 c N 1.003 119.577 118.600 -0.044 0.000 2.365 128 c HA 0.240 4.769 4.570 -0.069 0.000 0.349 128 c C -0.353 173.674 174.090 -0.104 0.000 1.191 128 c CA -0.307 55.979 56.329 -0.071 0.000 2.114 128 c CB 1.155 43.629 42.510 -0.060 0.000 2.367 128 c HN 0.016 8.222 8.230 -0.040 0.000 0.530 129 A N 2.642 125.361 122.820 -0.168 0.000 2.287 129 A HA -0.045 4.198 4.320 -0.129 0.000 0.273 129 A C -1.182 176.295 177.584 -0.178 0.000 1.091 129 A CA 0.150 52.078 52.037 -0.181 0.000 0.817 129 A CB 0.717 19.566 19.000 -0.251 0.000 1.069 129 A HN 0.215 8.240 8.150 -0.209 0.000 0.492 133 G N 0.547 109.310 108.800 -0.062 0.000 2.397 133 G HA2 -0.252 3.682 3.960 -0.044 0.000 0.211 133 G HA3 -0.252 3.683 3.960 -0.042 0.000 0.211 133 G C -0.157 174.710 174.900 -0.055 0.000 1.077 133 G CA -0.108 44.962 45.100 -0.050 0.000 0.649 133 G HN 0.553 8.698 8.290 -0.067 0.104 0.511 134 T N 5.056 119.567 114.554 -0.072 0.000 2.905 134 T HA -0.232 4.086 4.350 -0.054 0.000 0.299 134 T C -0.667 173.993 174.700 -0.067 0.000 1.024 134 T CA 2.494 64.550 62.100 -0.073 0.000 1.151 134 T CB 0.237 69.043 68.868 -0.103 0.000 0.987 134 T HN -0.604 7.506 8.240 -0.083 0.080 0.535 135 Q N 4.713 124.489 119.800 -0.040 0.000 2.243 135 Q HA 0.102 4.555 4.340 -0.023 -0.128 0.252 135 Q C -0.822 175.165 176.000 -0.021 0.000 0.909 135 Q CA -0.025 55.767 55.803 -0.018 0.000 0.922 135 Q CB 1.425 30.171 28.738 0.013 0.000 1.215 135 Q HN 0.200 8.450 8.270 -0.033 0.000 0.427 136 c N 0.914 119.504 118.600 -0.016 0.000 3.028 136 c HA 0.712 5.379 4.570 -0.013 -0.105 0.338 136 c C -1.499 172.603 174.090 0.020 0.000 1.366 136 c CA -1.506 54.815 56.329 -0.015 0.000 1.610 136 c CB 4.375 46.857 42.510 -0.045 0.000 2.063 136 c HN 0.693 8.803 8.230 -0.011 0.114 0.463 137 L N 0.217 121.458 121.223 0.029 0.000 2.385 137 L HA 0.875 5.439 4.340 0.055 -0.192 0.273 137 L C -2.415 174.475 176.870 0.034 0.000 0.990 137 L CA -1.315 53.555 54.840 0.051 0.000 0.821 137 L CB 3.858 45.969 42.059 0.088 0.000 1.279 137 L HN 0.567 8.706 8.230 0.021 0.103 0.412 138 I N 6.600 127.175 120.570 0.008 0.000 2.509 138 I HA 0.879 5.311 4.170 0.035 -0.241 0.293 138 I C -1.486 174.606 176.117 -0.041 0.000 1.020 138 I CA -1.577 59.727 61.300 0.007 0.000 1.088 138 I CB 2.954 40.959 38.000 0.007 0.000 1.267 138 I HN 0.901 9.112 8.210 0.001 0.000 0.430 139 S N 2.837 118.509 115.700 -0.047 0.000 2.588 139 S HA 1.064 5.579 4.470 -0.214 -0.173 0.275 139 S C -1.163 173.328 174.600 -0.182 0.000 1.130 139 S CA -1.839 56.258 58.200 -0.173 0.000 0.855 139 S CB 3.736 66.799 63.200 -0.229 0.000 1.116 139 S HN -0.195 8.121 8.310 0.010 0.000 0.472 140 G N -1.136 107.470 108.800 -0.323 0.000 2.328 140 G HA2 0.197 3.952 3.960 -0.342 0.000 0.295 140 G HA3 0.197 4.282 3.960 -0.033 -0.145 0.295 140 G C -2.636 172.055 174.900 -0.348 0.000 1.413 140 G CA 0.647 45.591 45.100 -0.260 0.000 0.817 140 G HN 0.288 8.332 8.290 -0.410 0.000 0.546 141 W N 0.927 122.208 121.300 -0.031 0.000 2.616 141 W HA 0.433 5.055 4.660 -0.063 0.000 0.419 141 W C -0.562 176.017 176.519 0.099 0.000 0.835 141 W CA -1.212 56.084 57.345 -0.081 0.000 2.483 141 W CB 0.152 29.376 29.460 -0.393 0.000 1.289 141 W HN 0.523 8.901 8.180 0.331 0.000 0.755 142 G N 0.671 109.630 108.800 0.266 0.000 2.522 142 G HA2 0.099 4.370 3.960 0.529 0.000 0.304 142 G HA3 0.099 4.344 3.960 0.237 -0.143 0.304 142 G C -0.919 173.970 174.900 -0.019 0.000 1.210 142 G CA -1.103 44.164 45.100 0.279 0.000 0.960 142 G HN -0.443 8.097 8.290 0.148 -0.161 0.497 143 N N -0.209 118.300 118.700 -0.318 0.000 2.237 143 N HA -0.292 3.902 4.740 -1.256 -0.208 0.245 143 N C 0.679 176.023 175.510 -0.278 0.000 1.239 143 N CA 1.483 54.127 53.050 -0.676 0.000 0.842 143 N CB 0.469 38.675 38.487 -0.469 0.000 1.089 143 N HN -0.089 8.248 8.380 -0.072 0.000 0.454 144 T N -1.597 112.809 114.554 -0.247 0.000 3.043 144 T HA 0.203 4.631 4.350 -0.089 -0.132 0.272 144 T C -0.232 174.418 174.700 -0.083 0.000 0.990 144 T CA 0.150 62.179 62.100 -0.118 0.000 0.897 144 T CB 1.716 70.533 68.868 -0.085 0.000 1.111 144 T HN 0.064 8.110 8.240 -0.324 0.000 0.529 145 K N 1.742 122.085 120.400 -0.095 0.000 2.259 145 K HA 0.365 4.665 4.320 -0.034 0.000 0.252 145 K C -0.542 176.040 176.600 -0.031 0.000 0.936 145 K CA -2.133 54.125 56.287 -0.048 0.000 0.810 145 K CB 2.320 34.796 32.500 -0.041 0.000 1.143 145 K HN -0.467 8.009 8.250 -0.146 -0.314 0.427 146 S N 1.482 117.175 115.700 -0.011 0.000 2.371 146 S HA -0.136 4.338 4.470 0.006 0.000 0.221 146 S C 0.089 174.695 174.600 0.009 0.000 1.036 146 S CA 1.810 60.013 58.200 0.004 0.000 0.965 146 S CB 0.541 63.748 63.200 0.012 0.000 0.845 146 S HN 0.171 8.476 8.310 -0.009 0.000 0.475 147 S N 1.587 117.292 115.700 0.007 0.000 2.528 147 S HA 0.124 4.605 4.470 0.017 0.000 0.303 147 S C -0.869 173.737 174.600 0.010 0.000 1.123 147 S CA -0.049 58.158 58.200 0.012 0.000 1.138 147 S CB -0.430 62.778 63.200 0.012 0.000 0.984 147 S HN -0.423 7.889 8.310 0.004 0.000 0.474 148 G N 4.167 112.975 108.800 0.013 0.000 2.353 148 G HA2 -0.175 3.800 3.960 0.024 0.000 0.424 148 G HA3 -0.175 3.791 3.960 0.010 0.000 0.424 148 G C -2.627 172.280 174.900 0.012 0.000 1.320 148 G CA -0.506 44.603 45.100 0.015 0.000 0.995 148 G HN -0.231 8.069 8.290 0.018 0.000 0.580 149 T N 0.012 114.582 114.554 0.026 0.000 2.881 149 T HA 0.179 4.652 4.350 -0.027 -0.140 0.291 149 T C -1.688 173.031 174.700 0.031 0.000 0.990 149 T CA -0.140 61.983 62.100 0.040 0.000 0.976 149 T CB 1.843 70.794 68.868 0.138 0.000 0.970 149 T HN -0.111 8.149 8.240 0.034 0.000 0.438 150 S N 6.050 121.699 115.700 -0.086 0.000 2.668 150 S HA 0.232 4.750 4.470 0.079 0.000 0.277 150 S C -2.300 172.204 174.600 -0.160 0.000 1.170 150 S CA -0.309 57.876 58.200 -0.025 0.000 0.994 150 S CB 1.481 64.661 63.200 -0.032 0.000 1.051 150 S HN 0.399 8.884 8.310 -0.266 -0.334 0.484 151 Y N 5.050 125.385 120.300 0.058 0.000 2.328 151 Y HA 0.256 4.859 4.550 0.089 0.000 0.336 151 Y C -1.318 174.628 175.900 0.077 0.000 0.960 151 Y CA -2.790 55.357 58.100 0.079 0.000 1.134 151 Y CB 1.697 40.209 38.460 0.087 0.000 1.166 151 Y HN 0.117 8.554 8.280 0.262 0.000 0.464 152 P HA 0.396 4.890 4.420 0.123 0.000 0.278 152 P C -1.752 175.680 177.300 0.221 0.000 1.266 152 P CA -0.660 62.535 63.100 0.158 0.000 0.807 152 P CB 2.220 33.980 31.700 0.099 0.000 1.094 153 D N -2.178 118.334 120.400 0.185 0.000 2.423 153 D HA -0.019 4.709 4.640 0.147 0.000 0.212 153 D C -1.417 175.065 176.300 0.304 0.000 1.060 153 D CA 0.745 54.853 54.000 0.180 0.000 0.872 153 D CB 1.037 41.893 40.800 0.095 0.000 1.012 153 D HN 0.409 8.864 8.370 0.141 0.000 0.503 154 V N -7.106 112.968 119.914 0.268 0.000 3.096 154 V HA 0.639 5.150 4.120 0.375 -0.166 0.319 154 V C -0.727 175.404 176.094 0.062 0.000 1.082 154 V CA -2.816 59.632 62.300 0.246 0.000 1.022 154 V CB 1.928 33.814 31.823 0.105 0.000 1.103 154 V HN -0.918 7.382 8.190 0.183 0.000 0.455 155 L N 1.169 122.289 121.223 -0.172 0.000 2.410 155 L HA -0.026 3.505 4.340 -1.348 0.000 0.273 155 L C -0.233 176.378 176.870 -0.431 0.000 1.152 155 L CA 0.388 54.811 54.840 -0.694 0.000 0.855 155 L CB 0.488 42.167 42.059 -0.633 0.000 1.129 155 L HN -0.216 8.225 8.230 0.002 -0.210 0.463 156 K N 5.063 125.182 120.400 -0.470 0.000 2.207 156 K HA 0.740 5.036 4.320 -0.334 -0.177 0.255 156 K C -1.217 175.126 176.600 -0.429 0.000 0.941 156 K CA -2.599 53.472 56.287 -0.360 0.000 0.825 156 K CB 2.372 34.726 32.500 -0.243 0.000 1.119 156 K HN -0.090 7.796 8.250 -0.607 0.000 0.430 157 c N 0.532 118.771 118.600 -0.601 0.000 2.614 157 c HA 0.927 5.426 4.570 -0.399 -0.169 0.320 157 c C -1.853 171.848 174.090 -0.650 0.000 1.200 157 c CA -0.767 55.163 56.329 -0.665 0.000 1.700 157 c CB 3.486 45.473 42.510 -0.872 0.000 2.275 157 c HN 0.918 8.597 8.230 -0.731 0.112 0.492 158 L N 1.149 122.206 121.223 -0.277 0.000 2.505 158 L HA 0.507 4.858 4.340 0.018 0.000 0.266 158 L C -2.463 174.457 176.870 0.083 0.000 0.954 158 L CA -0.150 54.669 54.840 -0.036 0.000 0.852 158 L CB 4.415 46.474 42.059 0.000 0.000 1.282 158 L HN 0.768 8.874 8.230 -0.207 0.000 0.403 159 K N 6.349 126.863 120.400 0.188 0.000 2.213 159 K HA 0.804 5.435 4.320 0.122 -0.238 0.270 159 K C -1.135 175.596 176.600 0.218 0.000 1.002 159 K CA -0.934 55.457 56.287 0.172 0.000 0.868 159 K CB 1.303 33.913 32.500 0.182 0.000 1.093 159 K HN 0.381 8.778 8.250 0.246 0.000 0.454 160 A N 3.964 126.864 122.820 0.133 0.000 2.549 160 A HA 0.712 5.156 4.320 0.207 0.000 0.297 160 A C -3.285 174.262 177.584 -0.061 0.000 1.061 160 A CA -2.646 49.439 52.037 0.079 0.000 0.690 160 A CB 2.965 22.007 19.000 0.071 0.000 1.287 160 A HN 0.420 8.613 8.150 0.072 0.000 0.402 161 P HA 0.722 5.311 4.420 -0.084 -0.219 0.282 161 P C -1.089 176.139 177.300 -0.120 0.000 1.259 161 P CA -1.399 61.624 63.100 -0.129 0.000 0.826 161 P CB 1.624 33.248 31.700 -0.127 0.000 1.064 162 I N -0.452 120.066 120.570 -0.086 0.000 2.529 162 I HA -0.056 4.261 4.170 0.058 -0.112 0.284 162 I C 0.102 176.200 176.117 -0.031 0.000 1.082 162 I CA 0.500 61.776 61.300 -0.040 0.000 1.406 162 I CB 0.322 38.227 38.000 -0.158 0.000 1.405 162 I HN 0.157 8.309 8.210 -0.096 0.000 0.548 163 L N 6.402 127.640 121.223 0.025 0.000 2.375 163 L HA 0.273 4.596 4.340 -0.027 0.000 0.268 163 L C -0.505 176.382 176.870 0.029 0.000 1.058 163 L CA -1.314 53.530 54.840 0.006 0.000 0.803 163 L CB 0.779 42.846 42.059 0.014 0.000 1.212 163 L HN 0.542 8.729 8.230 0.103 0.105 0.451 164 S N -0.711 114.997 115.700 0.013 0.000 2.568 164 S HA -0.097 4.380 4.470 0.012 0.000 0.282 164 S C 0.687 175.312 174.600 0.042 0.000 1.338 164 S CA -0.474 57.737 58.200 0.019 0.000 1.045 164 S CB 1.029 64.234 63.200 0.009 0.000 0.873 164 S HN 0.055 8.366 8.310 0.002 0.000 0.516 165 D N 3.083 123.510 120.400 0.046 0.000 2.263 165 D HA -0.221 4.470 4.640 0.084 0.000 0.208 165 D C 1.853 178.185 176.300 0.054 0.000 0.971 165 D CA 3.428 57.466 54.000 0.063 0.000 0.867 165 D CB -0.153 40.684 40.800 0.060 0.000 0.929 165 D HN 0.579 8.970 8.370 0.034 0.000 0.492 166 S N -0.152 115.570 115.700 0.037 0.000 2.356 166 S HA -0.338 4.152 4.470 0.033 0.000 0.223 166 S C 1.783 176.400 174.600 0.028 0.000 1.032 166 S CA 3.208 61.426 58.200 0.030 0.000 1.005 166 S CB -0.094 63.117 63.200 0.019 0.000 0.867 166 S HN 0.103 8.398 8.310 0.030 0.033 0.449 167 S N 2.801 118.515 115.700 0.024 0.000 2.423 167 S HA -0.125 4.348 4.470 0.004 0.000 0.231 167 S C 1.764 176.379 174.600 0.024 0.000 1.014 167 S CA 2.930 61.138 58.200 0.014 0.000 0.965 167 S CB -0.258 62.947 63.200 0.008 0.000 0.785 167 S HN -0.495 7.830 8.310 0.024 0.000 0.495 168 c N 3.738 122.372 118.600 0.057 0.000 2.462 168 c HA -0.233 4.408 4.570 0.118 0.000 0.278 168 c C 1.964 176.137 174.090 0.138 0.000 1.253 168 c CA 3.053 59.446 56.329 0.107 0.000 1.713 168 c CB -1.731 40.844 42.510 0.108 0.000 2.049 168 c HN -0.240 7.913 8.230 0.055 0.111 0.477 169 K N -1.237 119.225 120.400 0.104 0.000 2.283 169 K HA -0.289 4.126 4.320 0.159 0.000 0.202 169 K C 2.049 178.691 176.600 0.071 0.000 1.048 169 K CA 2.973 59.325 56.287 0.109 0.000 0.948 169 K CB -0.141 32.407 32.500 0.081 0.000 0.742 169 K HN 0.211 8.402 8.250 0.084 0.109 0.458 170 S N -0.693 115.025 115.700 0.030 0.000 2.387 170 S HA -0.220 4.255 4.470 0.009 0.000 0.226 170 S C 0.834 175.403 174.600 -0.052 0.000 1.026 170 S CA 2.815 61.013 58.200 -0.004 0.000 0.972 170 S CB -0.031 63.161 63.200 -0.013 0.000 0.814 170 S HN -0.489 7.717 8.310 0.028 0.121 0.477 171 A N -0.205 122.549 122.820 -0.110 0.000 1.929 171 A HA -0.088 4.065 4.320 -0.279 0.000 0.216 171 A C -0.500 176.802 177.584 -0.469 0.000 1.176 171 A CA 1.881 53.715 52.037 -0.339 0.000 0.628 171 A CB 0.857 19.577 19.000 -0.465 0.000 0.816 171 A HN -0.771 7.328 8.150 -0.059 0.015 0.444 172 Y N -4.896 115.433 120.300 0.048 0.000 2.658 172 Y HA 0.484 5.097 4.550 0.106 0.000 0.362 172 Y C -2.539 173.413 175.900 0.087 0.000 1.017 172 Y CA -3.204 54.954 58.100 0.097 0.000 1.134 172 Y CB 0.007 38.558 38.460 0.152 0.000 1.144 172 Y HN -0.415 7.818 8.280 0.061 0.084 0.655 173 P HA 0.034 4.634 4.420 0.096 -0.123 0.263 173 P C 0.514 177.879 177.300 0.109 0.000 1.195 173 P CA 0.366 63.528 63.100 0.104 0.000 0.762 173 P CB 0.151 31.887 31.700 0.060 0.000 0.799 174 G N 5.513 114.369 108.800 0.093 0.000 2.168 174 G HA2 -0.241 3.755 3.960 0.059 0.000 0.263 174 G HA3 -0.241 3.752 3.960 0.055 0.000 0.263 174 G C 0.000 174.949 174.900 0.082 0.000 0.977 174 G CA 0.807 45.950 45.100 0.072 0.000 0.659 174 G HN 0.489 8.832 8.290 0.088 0.000 0.533 175 Q N -1.790 118.093 119.800 0.138 0.000 2.378 175 Q HA 0.059 4.436 4.340 0.061 0.000 0.229 175 Q C 0.096 176.209 176.000 0.189 0.000 0.882 175 Q CA 0.104 55.995 55.803 0.147 0.000 0.936 175 Q CB 1.627 30.511 28.738 0.244 0.000 1.092 175 Q HN -0.515 7.799 8.270 0.177 0.062 0.535 176 I N 0.280 120.965 120.570 0.192 0.000 2.395 176 I HA -0.054 4.236 4.170 0.200 0.000 0.289 176 I C -0.117 176.067 176.117 0.112 0.000 1.023 176 I CA -1.487 59.910 61.300 0.163 0.000 1.350 176 I CB -0.705 37.382 38.000 0.145 0.000 1.409 176 I HN -0.589 7.733 8.210 0.187 0.000 0.507 177 T N 1.402 116.019 114.554 0.104 0.000 2.905 177 T HA 0.373 4.759 4.350 0.061 0.000 0.283 177 T C 0.502 175.248 174.700 0.077 0.000 1.031 177 T CA -2.155 59.989 62.100 0.074 0.000 1.002 177 T CB 2.812 71.716 68.868 0.060 0.000 1.200 177 T HN -0.625 7.689 8.240 0.124 0.000 0.560 178 S N -1.723 114.011 115.700 0.056 0.000 2.603 178 S HA -0.151 4.358 4.470 0.066 0.000 0.229 178 S C 0.143 174.782 174.600 0.066 0.000 0.972 178 S CA 1.472 59.703 58.200 0.053 0.000 0.935 178 S CB -0.248 62.966 63.200 0.023 0.000 0.769 178 S HN 0.272 8.606 8.310 0.041 0.000 0.536 179 N N 0.507 119.260 118.700 0.088 0.000 2.238 179 N HA 0.230 5.038 4.740 0.114 0.000 0.222 179 N C -1.763 173.862 175.510 0.191 0.000 1.133 179 N CA -0.535 52.597 53.050 0.137 0.000 0.854 179 N CB 1.182 39.768 38.487 0.165 0.000 1.041 179 N HN -0.533 7.807 8.380 0.085 0.092 0.510 180 M N -0.923 118.773 119.600 0.160 0.000 2.550 180 M HA 0.784 5.517 4.480 0.080 -0.205 0.292 180 M C -2.233 174.169 176.300 0.169 0.000 1.221 180 M CA -0.314 55.053 55.300 0.111 0.000 0.873 180 M CB 5.061 37.700 32.600 0.065 0.000 1.727 180 M HN -0.701 7.588 8.290 0.142 0.086 0.459 181 F N -4.350 115.638 119.950 0.064 0.000 2.645 181 F HA 0.644 5.195 4.527 0.040 0.000 0.310 181 F C -2.702 173.147 175.800 0.081 0.000 1.102 181 F CA -2.101 55.934 58.000 0.058 0.000 0.952 181 F CB 2.452 41.484 39.000 0.053 0.000 1.326 181 F HN 0.020 8.180 8.300 -0.232 0.000 0.456 182 c N -0.190 118.547 118.600 0.228 0.000 2.454 182 c HA 0.953 5.718 4.570 0.054 -0.162 0.336 182 c C -1.290 172.965 174.090 0.275 0.000 1.189 182 c CA -1.360 55.057 56.329 0.145 0.000 1.877 182 c CB 3.221 45.785 42.510 0.090 0.000 2.348 182 c HN 0.908 9.320 8.230 0.304 0.000 0.508 183 A N 1.928 124.886 122.820 0.229 0.000 2.442 183 A HA 0.711 5.206 4.320 0.044 -0.148 0.284 183 A C -2.370 175.242 177.584 0.048 0.000 1.058 183 A CA -0.515 51.572 52.037 0.083 0.000 0.738 183 A CB 2.921 21.875 19.000 -0.077 0.000 1.242 183 A HN 0.336 8.670 8.150 0.307 0.000 0.421 184 Y N 2.757 123.087 120.300 0.050 0.000 2.327 184 Y HA 0.077 4.670 4.550 0.031 -0.025 0.336 184 Y C 0.246 176.162 175.900 0.027 0.000 1.035 184 Y CA -0.075 58.046 58.100 0.034 0.000 1.165 184 Y CB 0.918 39.396 38.460 0.030 0.000 1.181 184 Y HN -0.118 8.281 8.280 0.197 0.000 0.494 185 L N 1.987 123.276 121.223 0.110 0.000 2.313 185 L HA -0.264 4.103 4.340 0.044 0.000 0.214 185 L C 1.282 178.194 176.870 0.070 0.000 1.119 185 L CA 2.219 57.095 54.840 0.060 0.000 0.809 185 L CB -0.249 41.826 42.059 0.027 0.000 0.933 185 L HN 0.376 8.661 8.230 0.091 0.000 0.449 186 E N -0.584 119.677 120.200 0.103 0.000 2.150 186 E HA -0.171 4.207 4.350 0.047 0.000 0.193 186 E C 0.381 177.019 176.600 0.063 0.000 0.985 186 E CA 0.826 57.268 56.400 0.070 0.000 0.814 186 E CB -0.260 29.481 29.700 0.068 0.000 0.752 186 E HN 0.116 8.535 8.360 0.149 0.030 0.466 187 G N -0.599 108.259 108.800 0.096 0.000 3.448 187 G HA2 -0.283 3.733 3.960 0.095 0.000 0.685 187 G HA3 -0.283 3.707 3.960 0.051 0.000 0.685 187 G C -1.097 173.837 174.900 0.057 0.000 1.151 187 G CA -0.529 44.618 45.100 0.077 0.000 1.023 187 G HN -0.895 7.366 8.290 0.152 0.120 0.499 188 K N 2.052 122.470 120.400 0.031 0.000 6.706 188 K HA -0.595 3.998 4.320 0.033 -0.253 0.669 188 K C -1.418 175.284 176.600 0.170 0.000 2.465 188 K CA 0.760 57.086 56.287 0.065 0.000 1.801 188 K CB 0.085 32.553 32.500 -0.054 0.000 1.883 188 K HN 0.217 8.505 8.250 0.064 0.000 0.285 189 D N 0.567 121.044 120.400 0.128 0.000 2.710 189 D HA 0.273 5.028 4.640 0.191 0.000 0.276 189 D C -1.782 174.586 176.300 0.113 0.000 1.267 189 D CA -0.706 53.379 54.000 0.142 0.000 0.772 189 D CB 3.818 44.683 40.800 0.108 0.000 1.299 189 D HN 0.061 8.482 8.370 0.085 0.000 0.421 190 S N -1.313 114.471 115.700 0.140 0.000 2.681 190 S HA 0.204 4.727 4.470 0.089 0.000 0.270 190 S C -1.433 173.210 174.600 0.071 0.000 1.209 190 S CA -0.175 58.096 58.200 0.118 0.000 0.988 190 S CB 1.590 64.905 63.200 0.191 0.000 1.006 190 S HN 0.094 8.511 8.310 0.178 0.000 0.558 191 c N -1.368 117.275 118.600 0.071 0.000 3.314 191 c HA 0.302 4.906 4.570 0.057 0.000 0.344 191 c C -1.234 172.925 174.090 0.114 0.000 1.461 191 c CA -0.981 55.388 56.329 0.066 0.000 1.249 191 c CB 3.142 45.671 42.510 0.031 0.000 1.632 191 c HN 0.302 8.840 8.230 0.086 -0.256 0.452 192 Q N 1.055 120.936 119.800 0.134 0.000 2.283 192 Q HA -0.303 4.162 4.340 0.209 0.000 0.301 192 Q C 0.757 176.927 176.000 0.283 0.000 1.063 192 Q CA 1.326 57.253 55.803 0.208 0.000 0.952 192 Q CB -0.791 28.077 28.738 0.218 0.000 1.166 192 Q HN 0.425 8.759 8.270 0.106 0.000 0.381 193 G N 5.245 114.222 108.800 0.295 0.000 2.284 193 G HA2 -0.427 3.724 3.960 0.318 0.000 0.216 193 G HA3 -0.427 3.839 3.960 0.509 0.000 0.216 193 G C 0.451 175.563 174.900 0.352 0.000 1.009 193 G CA 0.717 46.044 45.100 0.378 0.000 0.625 193 G HN 0.378 8.825 8.290 0.261 0.000 0.501 194 D N 2.548 123.099 120.400 0.252 0.000 2.333 194 D HA 0.054 4.830 4.640 0.226 0.000 0.208 194 D C 0.047 176.449 176.300 0.171 0.000 0.984 194 D CA 0.965 55.084 54.000 0.198 0.000 0.873 194 D CB 0.399 41.282 40.800 0.138 0.000 0.935 194 D HN 0.159 8.564 8.370 0.225 0.101 0.521 195 S N -0.148 115.657 115.700 0.175 0.000 2.953 195 S HA -0.402 4.323 4.470 0.212 -0.128 0.348 195 S C 1.063 175.692 174.600 0.048 0.000 1.215 195 S CA 2.067 60.360 58.200 0.154 0.000 1.019 195 S CB -1.048 62.255 63.200 0.172 0.000 0.726 195 S HN -0.387 8.059 8.310 0.202 -0.015 0.503 196 G N 5.160 113.986 108.800 0.044 0.000 2.253 196 G HA2 -0.456 3.577 3.960 0.006 0.000 0.251 196 G HA3 -0.456 3.593 3.960 -0.042 -0.114 0.251 196 G C 0.156 175.102 174.900 0.076 0.000 0.998 196 G CA 0.301 45.409 45.100 0.012 0.000 0.621 196 G HN 0.811 9.057 8.290 0.107 0.107 0.524 197 G N 1.581 110.446 108.800 0.109 0.000 2.664 197 G HA2 0.093 4.132 3.960 0.131 0.000 0.242 197 G HA3 0.093 4.221 3.960 0.130 -0.091 0.242 197 G C -2.450 172.541 174.900 0.150 0.000 1.225 197 G CA -1.507 43.672 45.100 0.131 0.000 0.849 197 G HN -0.033 8.099 8.290 0.112 0.225 0.581 198 P HA 0.223 4.857 4.420 0.152 -0.124 0.277 198 P C -1.504 175.879 177.300 0.138 0.000 1.240 198 P CA -0.656 62.548 63.100 0.173 0.000 0.798 198 P CB 1.350 33.217 31.700 0.278 0.000 0.979 199 V N 2.026 122.003 119.914 0.105 0.000 2.462 199 V HA 0.448 4.797 4.120 0.027 -0.213 0.288 199 V C -1.255 174.861 176.094 0.038 0.000 1.020 199 V CA -0.492 61.838 62.300 0.051 0.000 0.857 199 V CB 2.116 33.963 31.823 0.040 0.000 1.013 199 V HN -0.306 7.948 8.190 0.106 0.000 0.431 200 V N 7.989 127.912 119.914 0.015 0.000 2.459 200 V HA 0.732 5.014 4.120 -0.060 -0.199 0.295 200 V C -1.342 174.734 176.094 -0.030 0.000 1.029 200 V CA -1.450 60.827 62.300 -0.039 0.000 0.874 200 V CB 2.991 34.760 31.823 -0.090 0.000 0.985 200 V HN 0.748 8.961 8.190 0.038 0.000 0.438 201 c N 6.269 124.838 118.600 -0.053 0.000 2.431 201 c HA 0.577 5.123 4.570 -0.039 0.000 0.321 201 c C 0.593 174.651 174.090 -0.054 0.000 1.202 201 c CA -1.559 54.736 56.329 -0.056 0.000 1.398 201 c CB 1.894 44.347 42.510 -0.094 0.000 2.047 201 c HN 0.642 8.834 8.230 -0.064 0.000 0.465 202 S N 4.985 120.662 115.700 -0.038 0.000 3.549 202 S HA -0.363 4.094 4.470 -0.021 0.000 0.366 202 S C 0.058 174.636 174.600 -0.036 0.000 1.012 202 S CA 1.162 59.343 58.200 -0.033 0.000 1.141 202 S CB -1.019 62.158 63.200 -0.039 0.000 0.910 202 S HN 1.167 9.460 8.310 -0.029 0.000 0.471 203 G N -4.837 103.939 108.800 -0.040 0.000 2.179 203 G HA2 -0.353 3.574 3.960 -0.055 0.000 0.260 203 G HA3 -0.353 3.585 3.960 -0.037 0.000 0.260 203 G C -1.089 173.760 174.900 -0.085 0.000 0.977 203 G CA 0.237 45.304 45.100 -0.054 0.000 0.641 203 G HN 0.267 8.519 8.290 -0.035 0.017 0.533 210 Q N 1.377 121.201 119.800 0.040 0.000 2.378 210 Q HA 0.228 4.609 4.340 0.069 0.000 0.229 210 Q C -0.284 175.883 176.000 0.279 0.000 0.882 210 Q CA -0.023 55.825 55.803 0.076 0.000 0.936 210 Q CB 2.748 31.441 28.738 -0.075 0.000 1.092 210 Q HN 0.538 8.824 8.270 0.027 0.000 0.535 211 G N -3.058 105.923 108.800 0.300 0.000 2.708 211 G HA2 0.602 5.084 3.960 0.425 0.000 0.289 211 G HA3 0.602 4.845 3.960 0.472 0.000 0.289 211 G C -3.284 171.756 174.900 0.233 0.000 1.416 211 G CA -0.593 44.735 45.100 0.381 0.000 0.829 211 G HN -0.402 8.002 8.290 0.190 0.000 0.480 212 I N -1.852 118.848 120.570 0.218 0.000 2.582 212 I HA 0.576 5.073 4.170 0.178 -0.221 0.292 212 I C -0.662 175.585 176.117 0.216 0.000 1.066 212 I CA -1.486 59.922 61.300 0.180 0.000 1.053 212 I CB 4.739 42.808 38.000 0.114 0.000 1.241 212 I HN -0.457 7.955 8.210 0.204 -0.081 0.421 213 V N 6.071 126.116 119.914 0.219 0.000 2.485 213 V HA -0.171 3.986 4.120 0.063 0.000 0.287 213 V C -1.165 174.980 176.094 0.084 0.000 1.022 213 V CA 1.920 64.300 62.300 0.133 0.000 1.067 213 V CB -0.901 31.023 31.823 0.169 0.000 0.967 213 V HN 0.289 8.598 8.190 0.198 0.000 0.479 214 S N 7.992 123.634 115.700 -0.096 0.000 2.942 214 S HA 0.473 5.284 4.470 0.380 -0.112 0.220 214 S C -0.659 173.963 174.600 0.037 0.000 0.945 214 S CA 1.012 59.270 58.200 0.098 0.000 0.851 214 S CB 2.244 65.484 63.200 0.068 0.000 0.820 214 S HN -0.095 7.949 8.310 -0.442 0.000 0.624 215 W N -4.331 116.762 121.300 -0.345 0.000 3.019 215 W HA 0.287 4.793 4.660 -0.256 0.000 0.412 215 W C -2.935 173.393 176.519 -0.318 0.000 1.087 215 W CA -0.538 56.619 57.345 -0.313 0.000 1.170 215 W CB 0.381 29.655 29.460 -0.310 0.000 1.483 215 W HN -0.059 7.771 8.180 -0.583 0.000 0.606 216 G N -2.103 106.707 108.800 0.015 0.000 2.348 216 G HA2 0.178 3.815 3.960 -0.540 0.000 0.296 216 G HA3 0.178 4.064 3.960 -0.124 0.000 0.296 216 G C -2.237 172.787 174.900 0.206 0.000 1.258 216 G CA 0.136 45.153 45.100 -0.138 0.000 0.868 216 G HN -0.016 8.513 8.290 0.398 0.000 0.488 220 c N 1.990 120.625 118.600 0.058 0.000 3.517 220 c HA 0.322 5.088 4.570 0.055 -0.164 0.202 220 c C -1.296 172.822 174.090 0.047 0.000 1.370 220 c CA -1.192 55.167 56.329 0.050 0.000 1.308 220 c CB -1.471 41.061 42.510 0.037 0.000 1.840 220 c HN 0.300 8.561 8.230 0.052 0.000 0.525 221 Q N -0.859 118.972 119.800 0.052 0.000 2.938 221 Q HA 0.086 4.446 4.340 0.033 0.000 0.230 221 Q C -1.294 174.727 176.000 0.035 0.000 1.008 221 Q CA -0.485 55.341 55.803 0.039 0.000 0.925 221 Q CB 2.157 30.918 28.738 0.039 0.000 2.116 221 Q HN 0.141 8.447 8.270 0.060 0.000 0.515 222 K N 4.532 124.947 120.400 0.025 0.000 2.472 222 K HA -0.359 4.121 4.320 0.033 -0.140 0.280 222 K C 0.044 176.642 176.600 -0.005 0.000 1.028 222 K CA 1.387 57.685 56.287 0.018 0.000 1.045 222 K CB 0.008 32.516 32.500 0.013 0.000 0.902 222 K HN 0.289 8.552 8.250 0.022 0.000 0.478 223 N N 3.183 121.877 118.700 -0.011 0.000 2.782 223 N HA -0.457 4.256 4.740 -0.045 0.000 0.251 223 N C -1.590 173.849 175.510 -0.118 0.000 1.101 223 N CA 1.856 54.872 53.050 -0.056 0.000 0.764 223 N CB -0.631 37.816 38.487 -0.067 0.000 1.122 223 N HN 0.829 9.087 8.380 0.012 0.129 0.561 224 K N -1.490 118.874 120.400 -0.060 0.000 2.842 224 K HA 0.546 4.724 4.320 -0.237 0.000 0.176 224 K C -2.447 174.202 176.600 0.081 0.000 1.080 224 K CA -3.767 52.495 56.287 -0.043 0.000 0.954 224 K CB 0.271 32.792 32.500 0.035 0.000 1.203 224 K HN -0.510 7.680 8.250 -0.009 0.055 0.611 225 P HA -0.034 4.442 4.420 0.094 0.000 0.274 225 P C -0.697 176.638 177.300 0.058 0.000 1.256 225 P CA -0.496 62.663 63.100 0.099 0.000 0.795 225 P CB 1.202 32.948 31.700 0.076 0.000 1.038 226 G N -2.618 106.195 108.800 0.022 0.000 2.539 226 G HA2 0.235 4.079 3.960 -0.346 0.000 0.258 226 G HA3 0.235 4.124 3.960 -0.235 -0.070 0.258 226 G C -1.591 173.007 174.900 -0.504 0.000 1.202 226 G CA -0.665 44.276 45.100 -0.266 0.000 0.851 226 G HN -0.434 7.930 8.290 0.123 0.000 0.556 227 V N 1.401 120.676 119.914 -1.065 0.000 2.448 227 V HA 0.509 4.369 4.120 -0.684 -0.151 0.295 227 V C -1.044 174.283 176.094 -1.278 0.000 1.025 227 V CA -0.813 60.818 62.300 -1.115 0.000 0.859 227 V CB 1.847 32.565 31.823 -1.841 0.000 0.988 227 V HN 0.398 7.914 8.190 -1.124 0.000 0.431 228 Y N 5.900 125.780 120.300 -0.700 0.000 2.468 228 Y HA 0.556 5.013 4.550 -0.377 -0.133 0.342 228 Y C 0.311 175.931 175.900 -0.467 0.000 1.021 228 Y CA -2.164 55.544 58.100 -0.653 0.000 1.079 228 Y CB 3.482 41.274 38.460 -1.114 0.000 1.226 228 Y HN 0.996 8.902 8.280 -0.625 0.000 0.460 229 T N 4.886 119.417 114.554 -0.039 0.000 2.870 229 T HA -0.016 4.538 4.350 0.108 -0.139 0.300 229 T C -0.655 174.193 174.700 0.248 0.000 0.989 229 T CA 1.637 63.796 62.100 0.098 0.000 1.139 229 T CB 0.470 69.378 68.868 0.067 0.000 0.920 229 T HN 0.310 8.558 8.240 0.013 0.000 0.537 230 K N 8.242 128.864 120.400 0.369 0.000 2.183 230 K HA 0.119 4.843 4.320 0.674 0.000 0.272 230 K C 1.072 177.939 176.600 0.445 0.000 1.113 230 K CA -0.561 56.015 56.287 0.480 0.000 0.949 230 K CB -0.247 32.485 32.500 0.387 0.000 1.365 230 K HN 0.121 8.468 8.250 0.334 0.104 0.420 231 V N 6.134 126.288 119.914 0.400 0.000 2.469 231 V HA -0.490 3.956 4.120 0.544 0.000 0.251 231 V C 1.295 177.575 176.094 0.309 0.000 1.064 231 V CA 3.798 66.331 62.300 0.390 0.000 1.066 231 V CB -0.252 31.719 31.823 0.246 0.000 0.667 231 V HN 0.199 8.631 8.190 0.403 0.000 0.461 232 c N -3.488 115.220 118.600 0.181 0.000 2.409 232 c HA -0.232 4.391 4.570 0.088 0.000 0.288 232 c C 1.564 175.680 174.090 0.044 0.000 1.395 232 c CA 1.574 57.957 56.329 0.089 0.000 1.792 232 c CB -2.103 40.426 42.510 0.032 0.000 1.847 232 c HN 0.443 8.760 8.230 0.176 0.018 0.534 233 N N 0.855 119.551 118.700 -0.005 0.000 2.422 233 N HA -0.048 4.597 4.740 -0.158 0.000 0.181 233 N C 0.295 175.551 175.510 -0.423 0.000 1.080 233 N CA 1.029 53.924 53.050 -0.258 0.000 0.893 233 N CB 0.205 38.411 38.487 -0.469 0.000 0.973 233 N HN -0.466 7.911 8.380 0.094 0.060 0.456 234 Y N -4.251 116.131 120.300 0.137 0.000 2.584 234 Y HA 0.170 4.885 4.550 0.275 0.000 0.254 234 Y C -0.042 176.001 175.900 0.238 0.000 1.177 234 Y CA -0.871 57.377 58.100 0.246 0.000 1.216 234 Y CB -0.409 38.238 38.460 0.312 0.000 1.172 234 Y HN -0.065 8.158 8.280 0.214 0.185 0.529 235 V N 0.851 120.902 119.914 0.228 0.000 2.295 235 V HA -0.549 3.656 4.120 0.142 0.000 0.246 235 V C 1.367 177.522 176.094 0.101 0.000 1.049 235 V CA 4.878 67.262 62.300 0.139 0.000 1.024 235 V CB -0.534 31.334 31.823 0.075 0.000 0.648 235 V HN -0.605 7.679 8.190 0.157 0.000 0.447 236 S N -0.140 115.623 115.700 0.106 0.000 2.368 236 S HA -0.344 4.141 4.470 0.025 0.000 0.225 236 S C 1.815 176.473 174.600 0.095 0.000 1.030 236 S CA 3.152 61.396 58.200 0.074 0.000 0.999 236 S CB -0.450 62.793 63.200 0.073 0.000 0.844 236 S HN 0.096 8.470 8.310 0.107 0.000 0.459 237 W N 3.374 124.710 121.300 0.060 0.000 2.379 237 W HA -0.237 4.441 4.660 0.030 0.000 0.307 237 W C 1.352 177.881 176.519 0.018 0.000 1.200 237 W CA 3.111 60.498 57.345 0.070 0.000 1.297 237 W CB 0.036 29.623 29.460 0.212 0.000 1.140 237 W HN -0.505 7.874 8.180 0.348 0.009 0.507 238 I N -0.274 120.209 120.570 -0.146 0.000 2.099 238 I HA -0.788 2.809 4.170 -0.955 0.000 0.239 238 I C 1.812 177.653 176.117 -0.461 0.000 1.066 238 I CA 4.637 65.658 61.300 -0.465 0.000 1.324 238 I CB -0.265 37.660 38.000 -0.126 0.000 1.037 238 I HN 0.332 8.692 8.210 0.250 0.000 0.401 239 K N -2.159 118.090 120.400 -0.251 0.000 2.074 239 K HA -0.512 3.654 4.320 -0.257 0.000 0.209 239 K C 2.597 179.041 176.600 -0.260 0.000 1.048 239 K CA 3.669 59.819 56.287 -0.227 0.000 0.926 239 K CB -0.438 31.992 32.500 -0.117 0.000 0.713 239 K HN 0.077 8.245 8.250 -0.138 0.000 0.444 240 Q N -1.376 118.280 119.800 -0.240 0.000 2.079 240 Q HA -0.282 3.965 4.340 -0.154 0.000 0.200 240 Q C 2.206 178.029 176.000 -0.295 0.000 0.974 240 Q CA 3.522 59.202 55.803 -0.206 0.000 0.840 240 Q CB -0.124 28.541 28.738 -0.121 0.000 0.898 240 Q HN -0.082 8.053 8.270 -0.210 0.009 0.430 241 T N 2.489 116.753 114.554 -0.484 0.000 2.737 241 T HA -0.308 3.828 4.350 -0.357 0.000 0.265 241 T C 2.117 176.448 174.700 -0.614 0.000 1.038 241 T CA 5.152 66.921 62.100 -0.553 0.000 1.144 241 T CB -0.191 68.130 68.868 -0.912 0.000 0.866 241 T HN -0.133 7.755 8.240 -0.587 0.000 0.434 242 I N -4.147 115.917 120.570 -0.845 0.000 2.676 242 I HA -0.047 3.188 4.170 -1.558 0.000 0.259 242 I C 1.106 176.968 176.117 -0.424 0.000 1.194 242 I CA 2.410 63.041 61.300 -1.114 0.000 1.473 242 I CB -0.428 36.697 38.000 -1.458 0.000 1.096 242 I HN -0.153 7.578 8.210 -0.799 0.000 0.443 243 A N 0.941 123.585 122.820 -0.295 0.000 2.021 243 A HA -0.054 4.219 4.320 -0.078 0.000 0.216 243 A C 1.033 178.578 177.584 -0.066 0.000 1.163 243 A CA 2.274 54.235 52.037 -0.126 0.000 0.676 243 A CB -0.251 18.682 19.000 -0.112 0.000 0.818 243 A HN -0.311 7.593 8.150 -0.350 0.035 0.453 244 S N -3.062 112.581 115.700 -0.094 0.000 2.572 244 S HA 0.129 4.593 4.470 -0.011 0.000 0.228 244 S C -1.060 173.554 174.600 0.024 0.000 0.963 244 S CA 0.564 58.745 58.200 -0.032 0.000 0.939 244 S CB 0.308 63.478 63.200 -0.050 0.000 0.804 244 S HN -0.447 7.629 8.310 -0.172 0.131 0.480 245 N N 0.000 118.752 118.700 0.087 0.000 1.763 245 N HA 0.000 4.833 4.740 0.155 0.000 0.220 245 N CA 0.000 53.190 53.050 0.233 0.000 0.885 245 N CB 0.000 38.691 38.487 0.341 0.000 1.341 245 N HN 0.000 8.254 8.380 0.062 0.163 0.667