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 1gja_1_B DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LMSPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTICLPS MYNDPQFGTS cEITGFGKEA STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHT 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 4.166 4.170 -0.006 0.000 0.288 16 I C 0.000 176.097 176.117 -0.034 0.000 1.063 16 I CA 0.000 61.279 61.300 -0.034 0.000 1.566 16 I CB 0.000 37.945 38.000 -0.092 0.000 1.214 17 I N 4.850 125.411 120.570 -0.015 0.000 2.331 17 I HA 0.390 4.719 4.170 -0.013 -0.166 0.292 17 I C 0.607 176.697 176.117 -0.045 0.000 0.998 17 I CA -2.426 58.867 61.300 -0.012 0.000 1.267 17 I CB -1.246 36.766 38.000 0.020 0.000 1.386 17 I HN 0.381 8.590 8.210 -0.002 0.000 0.476 18 G N 4.995 113.752 108.800 -0.071 0.000 2.542 18 G HA2 -0.368 3.536 3.960 -0.093 0.000 0.235 18 G HA3 -0.368 3.551 3.960 -0.068 0.000 0.235 18 G C -1.010 173.798 174.900 -0.153 0.000 1.286 18 G CA -0.331 44.713 45.100 -0.094 0.000 0.904 18 G HN 0.245 8.494 8.290 -0.068 0.000 0.577 19 G N 2.016 110.732 108.800 -0.141 0.000 2.681 19 G HA2 -0.405 3.468 3.960 -0.134 0.000 0.220 19 G HA3 -0.405 3.522 3.960 -0.191 -0.082 0.220 19 G C -1.430 173.329 174.900 -0.236 0.000 1.353 19 G CA -0.281 44.715 45.100 -0.173 0.000 0.872 19 G HN -0.106 8.119 8.290 -0.108 0.000 0.557 20 E N -1.901 118.141 120.200 -0.263 0.000 2.416 20 E HA 0.329 4.470 4.350 -0.349 0.000 0.273 20 E C -1.235 175.157 176.600 -0.347 0.000 0.935 20 E CA -1.836 54.395 56.400 -0.281 0.000 0.784 20 E CB 4.372 33.998 29.700 -0.124 0.000 1.301 20 E HN -0.008 8.215 8.360 -0.229 0.000 0.454 21 F N -0.668 119.245 119.950 -0.061 0.000 2.371 21 F HA 0.637 5.254 4.527 -0.095 -0.147 0.329 21 F C 0.884 176.633 175.800 -0.084 0.000 1.107 21 F CA 0.725 58.682 58.000 -0.073 0.000 1.137 21 F CB 1.578 40.551 39.000 -0.046 0.000 1.214 21 F HN 0.311 8.563 8.300 -0.079 0.000 0.536 22 T N -0.623 113.982 114.554 0.083 0.000 2.647 22 T HA 0.300 4.659 4.350 0.014 0.000 0.295 22 T C -2.103 172.583 174.700 -0.023 0.000 1.126 22 T CA -2.245 59.850 62.100 -0.008 0.000 1.040 22 T CB 1.836 70.653 68.868 -0.085 0.000 1.472 22 T HN 0.492 8.790 8.240 0.097 0.000 0.500 23 T N -2.846 111.677 114.554 -0.052 0.000 2.916 23 T HA 0.265 4.600 4.350 -0.026 0.000 0.292 23 T C 0.155 174.806 174.700 -0.082 0.000 1.055 23 T CA -1.759 60.315 62.100 -0.043 0.000 1.009 23 T CB 2.313 71.168 68.868 -0.022 0.000 1.118 23 T HN -0.490 7.712 8.240 -0.063 0.000 0.497 24 I N 2.336 122.873 120.570 -0.055 0.000 2.423 24 I HA -0.347 3.754 4.170 -0.114 0.000 0.254 24 I C 1.252 177.296 176.117 -0.122 0.000 1.151 24 I CA 1.679 62.937 61.300 -0.071 0.000 1.421 24 I CB 0.227 38.241 38.000 0.024 0.000 1.079 24 I HN 0.745 8.947 8.210 -0.013 0.000 0.431 25 E N -3.107 117.040 120.200 -0.089 0.000 2.209 25 E HA -0.274 4.015 4.350 -0.101 0.000 0.196 25 E C 0.576 177.082 176.600 -0.157 0.000 0.993 25 E CA 2.425 58.764 56.400 -0.100 0.000 0.819 25 E CB -0.708 28.958 29.700 -0.057 0.000 0.745 25 E HN 0.509 8.803 8.360 -0.057 0.032 0.477 26 N N -3.357 115.246 118.700 -0.162 0.000 2.412 26 N HA -0.039 4.618 4.740 -0.138 0.000 0.184 26 N C -0.120 175.209 175.510 -0.301 0.000 1.101 26 N CA 1.006 53.952 53.050 -0.174 0.000 0.881 26 N CB 0.827 39.245 38.487 -0.115 0.000 0.969 26 N HN -0.425 7.731 8.380 -0.137 0.142 0.459 27 Q N -2.825 116.706 119.800 -0.450 0.000 3.007 27 Q HA 0.498 4.139 4.340 -1.165 0.000 0.321 27 Q C -1.880 173.566 176.000 -0.924 0.000 0.784 27 Q CA -2.118 53.217 55.803 -0.781 0.000 0.990 27 Q CB 0.458 28.963 28.738 -0.387 0.000 1.493 27 Q HN -0.122 7.739 8.270 -0.353 0.198 0.382 28 P HA 0.013 4.468 4.420 -0.239 -0.178 0.228 28 P C 0.004 177.177 177.300 -0.212 0.000 1.151 28 P CA 1.698 64.540 63.100 -0.430 0.000 0.770 28 P CB 0.060 31.595 31.700 -0.274 0.000 0.786 29 W N -4.705 116.670 121.300 0.125 0.000 3.278 29 W HA 0.324 5.182 4.660 0.083 -0.148 0.308 29 W C -0.949 175.651 176.519 0.136 0.000 1.253 29 W CA -3.317 54.092 57.345 0.107 0.000 1.759 29 W CB -0.844 28.665 29.460 0.082 0.000 1.093 29 W HN -0.693 6.462 8.180 -1.579 0.079 0.648 30 F N 4.005 123.958 119.950 0.005 0.000 2.495 30 F HA 0.238 5.051 4.527 0.215 -0.157 0.365 30 F C -1.944 173.944 175.800 0.146 0.000 1.090 30 F CA 0.109 58.174 58.000 0.107 0.000 1.235 30 F CB 1.610 40.601 39.000 -0.014 0.000 1.119 30 F HN -0.292 7.808 8.300 -0.048 0.171 0.562 31 A N 6.966 129.406 122.820 -0.632 0.000 2.342 31 A HA 0.787 5.214 4.320 -0.055 -0.140 0.323 31 A C -2.451 174.826 177.584 -0.512 0.000 1.125 31 A CA -2.260 49.585 52.037 -0.320 0.000 0.785 31 A CB 3.324 22.239 19.000 -0.142 0.000 1.221 31 A HN 0.363 7.889 8.150 -0.878 0.098 0.463 32 A N 3.282 126.104 122.820 0.003 0.000 2.276 32 A HA 0.490 4.943 4.320 0.221 0.000 0.316 32 A C -1.914 175.782 177.584 0.186 0.000 1.229 32 A CA -1.904 50.293 52.037 0.266 0.000 0.851 32 A CB 1.618 21.003 19.000 0.641 0.000 1.165 32 A HN 0.597 8.866 8.150 0.198 0.000 0.513 33 I N 3.714 124.204 120.570 -0.132 0.000 2.378 33 I HA 0.645 5.114 4.170 0.221 -0.166 0.291 33 I C -1.135 174.819 176.117 -0.271 0.000 0.992 33 I CA -1.135 60.133 61.300 -0.052 0.000 1.154 33 I CB 1.695 39.667 38.000 -0.047 0.000 1.315 33 I HN 0.379 8.394 8.210 -0.325 0.000 0.448 34 Y N 4.888 125.300 120.300 0.187 0.000 2.598 34 Y HA 0.724 5.458 4.550 0.102 -0.122 0.340 34 Y C -1.406 174.604 175.900 0.183 0.000 1.038 34 Y CA -2.247 55.961 58.100 0.180 0.000 1.100 34 Y CB 4.453 43.055 38.460 0.238 0.000 1.281 34 Y HN 0.867 9.480 8.280 0.556 0.000 0.488 35 R N -0.111 120.531 120.500 0.237 0.000 2.599 35 R HA 0.802 5.211 4.340 -0.165 -0.168 0.295 35 R C -1.250 175.057 176.300 0.012 0.000 0.963 35 R CA -1.895 54.186 56.100 -0.033 0.000 0.883 35 R CB 4.233 34.440 30.300 -0.156 0.000 1.171 35 R HN 0.928 9.363 8.270 0.274 0.000 0.450 36 R N 5.524 125.991 120.500 -0.054 0.000 2.368 36 R HA 0.336 4.687 4.340 0.019 0.000 0.302 36 R C -0.320 175.955 176.300 -0.041 0.000 1.002 36 R CA -0.779 55.310 56.100 -0.018 0.000 0.929 36 R CB 1.011 31.301 30.300 -0.017 0.000 1.073 36 R HN 0.733 8.919 8.270 -0.139 0.000 0.464 37 S N 1.926 117.633 115.700 0.011 0.000 3.504 37 S HA -0.395 4.085 4.470 0.017 0.000 0.709 37 S C -1.067 173.554 174.600 0.034 0.000 1.415 37 S CA 0.858 59.072 58.200 0.022 0.000 0.997 37 S CB 0.376 63.593 63.200 0.028 0.000 0.597 37 S HN 0.291 8.607 8.310 0.010 0.000 0.429 38 V N 3.043 122.989 119.914 0.053 0.000 2.483 38 V HA 0.434 4.814 4.120 0.089 -0.207 0.297 38 V C -0.538 175.660 176.094 0.174 0.000 1.027 38 V CA -0.754 61.602 62.300 0.094 0.000 0.855 38 V CB 2.546 34.395 31.823 0.044 0.000 0.995 38 V HN -0.046 8.173 8.190 0.048 0.000 0.424 39 T N 3.041 117.729 114.554 0.223 0.000 2.912 39 T HA 0.366 4.886 4.350 0.284 0.000 0.288 39 T C -0.810 174.117 174.700 0.378 0.000 1.030 39 T CA -2.305 59.958 62.100 0.272 0.000 1.020 39 T CB 3.153 72.118 68.868 0.162 0.000 1.056 39 T HN 0.537 8.887 8.240 0.183 0.000 0.480 40 Y N 3.661 124.094 120.300 0.222 0.000 2.397 40 Y HA -0.198 4.146 4.550 -0.343 0.000 0.335 40 Y C -1.135 174.800 175.900 0.058 0.000 1.213 40 Y CA 1.826 59.912 58.100 -0.023 0.000 1.391 40 Y CB 0.873 39.323 38.460 -0.016 0.000 1.293 40 Y HN 0.243 8.798 8.280 0.458 0.000 0.557 41 V N 5.266 124.783 119.914 -0.661 0.000 3.097 41 V HA 0.011 4.042 4.120 -0.148 0.000 0.223 41 V C -1.075 174.632 176.094 -0.644 0.000 1.199 41 V CA 0.999 63.047 62.300 -0.420 0.000 1.260 41 V CB 2.771 34.454 31.823 -0.234 0.000 1.155 41 V HN 0.413 7.861 8.190 -1.238 0.000 0.509 42 c N -6.106 111.945 118.600 -0.914 0.000 3.336 42 c HA 0.339 4.683 4.570 -0.377 0.000 0.339 42 c C -1.662 172.176 174.090 -0.421 0.000 1.468 42 c CA -1.018 54.968 56.329 -0.571 0.000 1.287 42 c CB 4.064 46.307 42.510 -0.444 0.000 1.682 42 c HN -0.665 6.983 8.230 -0.971 0.000 0.451 43 G N -1.368 107.398 108.800 -0.056 0.000 2.521 43 G HA2 0.801 4.812 3.960 -0.122 0.000 0.323 43 G HA3 0.801 4.919 3.960 0.263 0.000 0.323 43 G C -2.380 172.437 174.900 -0.140 0.000 1.211 43 G CA -1.443 43.645 45.100 -0.019 0.000 0.979 43 G HN 0.292 8.568 8.290 -0.023 0.000 0.490 44 G N -3.412 105.216 108.800 -0.286 0.000 2.606 44 G HA2 0.712 4.930 3.960 -0.026 0.000 0.300 44 G HA3 0.712 4.612 3.960 -0.099 0.000 0.300 44 G C -2.731 172.111 174.900 -0.096 0.000 1.360 44 G CA -0.012 45.017 45.100 -0.117 0.000 0.783 44 G HN -0.101 7.770 8.290 -0.698 0.000 0.484 45 S N -0.966 114.746 115.700 0.020 0.000 2.541 45 S HA 0.847 5.654 4.470 0.181 -0.228 0.280 45 S C -1.553 173.107 174.600 0.099 0.000 1.112 45 S CA -0.780 57.494 58.200 0.123 0.000 0.925 45 S CB 4.264 67.552 63.200 0.147 0.000 1.067 45 S HN 0.309 8.631 8.310 0.021 0.000 0.479 46 L N 4.527 125.839 121.223 0.148 0.000 2.278 46 L HA 0.200 4.693 4.340 0.055 -0.119 0.287 46 L C -1.042 175.893 176.870 0.108 0.000 1.072 46 L CA -0.059 54.842 54.840 0.103 0.000 0.819 46 L CB 0.721 42.846 42.059 0.110 0.000 1.176 46 L HN 0.575 8.843 8.230 0.245 0.109 0.435 47 M N 5.810 125.465 119.600 0.091 0.000 2.447 47 M HA 0.074 4.578 4.480 0.039 0.000 0.266 47 M C 0.134 176.479 176.300 0.076 0.000 1.120 47 M CA 2.339 57.681 55.300 0.069 0.000 1.166 47 M CB 1.484 34.120 32.600 0.061 0.000 1.349 47 M HN 0.468 8.819 8.290 0.102 0.000 0.463 48 S N -4.318 111.451 115.700 0.114 0.000 2.656 48 S HA 0.437 4.956 4.470 0.083 0.000 0.273 48 S C -1.835 172.818 174.600 0.089 0.000 1.168 48 S CA -1.562 56.706 58.200 0.113 0.000 0.817 48 S CB 0.893 64.187 63.200 0.157 0.000 1.146 48 S HN -0.781 7.612 8.310 0.139 0.000 0.475 49 P HA -0.149 4.267 4.420 -0.007 0.000 0.216 49 P C -0.081 177.157 177.300 -0.103 0.000 1.150 49 P CA 2.466 65.564 63.100 -0.004 0.000 0.843 49 P CB 0.071 31.780 31.700 0.015 0.000 0.787 50 c N -7.685 110.849 118.600 -0.110 0.000 3.038 50 c HA 0.290 4.639 4.570 -0.367 0.000 0.279 50 c C -1.167 172.593 174.090 -0.550 0.000 1.276 50 c CA -1.010 55.108 56.329 -0.353 0.000 1.697 50 c CB -0.858 41.409 42.510 -0.405 0.000 2.032 50 c HN -0.034 8.178 8.230 0.010 0.024 0.636 51 W N -1.361 119.866 121.300 -0.122 0.000 2.739 51 W HA 0.569 5.339 4.660 -0.128 -0.186 0.331 51 W C -1.648 174.807 176.519 -0.106 0.000 1.049 51 W CA -1.186 56.091 57.345 -0.113 0.000 1.234 51 W CB 3.042 32.452 29.460 -0.084 0.000 1.404 51 W HN -0.296 7.815 8.180 0.081 0.117 0.477 52 V N 2.600 122.590 119.914 0.127 0.000 2.628 52 V HA 0.791 5.125 4.120 0.057 -0.181 0.306 52 V C -1.913 174.233 176.094 0.088 0.000 1.045 52 V CA -1.591 60.739 62.300 0.050 0.000 0.905 52 V CB 3.788 35.582 31.823 -0.047 0.000 0.997 52 V HN 0.819 9.080 8.190 0.119 0.000 0.436 53 I N 5.832 126.444 120.570 0.070 0.000 2.530 53 I HA 0.863 5.253 4.170 0.088 -0.167 0.297 53 I C -2.130 174.016 176.117 0.049 0.000 1.011 53 I CA -2.517 58.827 61.300 0.073 0.000 1.107 53 I CB 2.882 40.928 38.000 0.077 0.000 1.285 53 I HN 0.544 8.790 8.210 0.060 0.000 0.436 54 S N 6.203 121.934 115.700 0.051 0.000 3.341 54 S HA 0.524 5.212 4.470 0.025 -0.203 0.326 54 S C -2.138 172.469 174.600 0.012 0.000 1.178 54 S CA -1.790 56.438 58.200 0.046 0.000 1.002 54 S CB 2.250 65.527 63.200 0.128 0.000 1.385 54 S HN 0.597 8.943 8.310 0.060 0.000 0.710 55 A N -0.990 121.812 122.820 -0.030 0.000 2.331 55 A HA 0.496 4.875 4.320 -0.113 -0.127 0.320 55 A C 0.795 178.296 177.584 -0.139 0.000 1.138 55 A CA -1.300 50.657 52.037 -0.132 0.000 0.790 55 A CB 1.762 20.615 19.000 -0.244 0.000 1.206 55 A HN 0.228 8.357 8.150 -0.035 0.000 0.470 56 T N 6.818 121.273 114.554 -0.165 0.000 2.720 56 T HA -0.451 3.914 4.350 0.025 0.000 0.268 56 T C 1.551 176.003 174.700 -0.413 0.000 1.037 56 T CA 4.852 66.816 62.100 -0.226 0.000 1.144 56 T CB -0.219 68.415 68.868 -0.389 0.000 0.864 56 T HN 0.536 8.781 8.240 -0.171 -0.107 0.444 57 H N -0.566 118.143 119.070 -0.602 0.000 2.541 57 H HA -0.253 3.956 4.556 -0.578 0.000 0.289 57 H C 0.877 175.975 175.328 -0.382 0.000 1.054 57 H CA 2.494 58.220 56.048 -0.536 0.000 1.250 57 H CB -0.724 28.646 29.762 -0.654 0.000 1.369 57 H HN -0.163 8.174 8.280 -0.433 -0.317 0.578 58 c N -1.824 116.323 118.600 -0.755 0.000 2.485 58 c HA -0.130 4.051 4.570 -0.647 0.000 0.277 58 c C -0.219 173.303 174.090 -0.947 0.000 1.376 58 c CA 1.585 57.365 56.329 -0.914 0.000 1.759 58 c CB -1.336 40.433 42.510 -1.234 0.000 1.970 58 c HN -0.643 6.987 8.230 -0.718 0.169 0.509 59 F N -1.811 118.000 119.950 -0.233 0.000 2.518 59 F HA 0.419 4.909 4.527 -0.061 0.000 0.338 59 F C -1.074 174.684 175.800 -0.070 0.000 1.065 59 F CA -2.610 55.297 58.000 -0.154 0.000 1.012 59 F CB 0.921 39.761 39.000 -0.267 0.000 1.297 59 F HN -0.465 7.443 8.300 -0.400 0.153 0.489 60 P HA 0.339 4.895 4.420 0.226 0.000 0.439 60 P C -1.571 175.837 177.300 0.181 0.000 1.315 60 P CA -0.218 62.997 63.100 0.191 0.000 1.657 60 P CB 0.402 32.167 31.700 0.109 0.000 2.142 61 K N 0.740 121.290 120.400 0.250 0.000 2.210 61 K HA 0.271 4.661 4.320 0.116 0.000 0.236 61 K C 0.985 177.739 176.600 0.256 0.000 1.016 61 K CA -1.246 55.142 56.287 0.168 0.000 0.913 61 K CB 0.776 33.330 32.500 0.090 0.000 1.141 61 K HN -0.351 8.101 8.250 0.336 0.000 0.462 62 E N -1.596 118.668 120.200 0.106 0.000 3.232 62 E HA -0.366 4.016 4.350 0.054 0.000 0.259 62 E C 1.568 178.191 176.600 0.040 0.000 0.862 62 E CA 2.600 59.036 56.400 0.059 0.000 0.758 62 E CB -0.497 29.220 29.700 0.028 0.000 1.388 62 E HN 0.906 9.320 8.360 0.090 0.000 0.461 63 D N -2.230 118.178 120.400 0.014 0.000 2.340 63 D HA 0.127 4.725 4.640 -0.070 0.000 0.217 63 D C -1.485 174.688 176.300 -0.212 0.000 1.081 63 D CA -0.149 53.776 54.000 -0.125 0.000 0.842 63 D CB 0.360 41.025 40.800 -0.225 0.000 0.934 63 D HN 0.041 8.341 8.370 0.069 0.112 0.511 64 Y N -2.185 118.157 120.300 0.070 0.000 2.487 64 Y HA 0.579 5.379 4.550 0.133 -0.171 0.337 64 Y C -0.725 175.226 175.900 0.086 0.000 1.076 64 Y CA -0.775 57.389 58.100 0.106 0.000 1.115 64 Y CB 3.371 41.911 38.460 0.133 0.000 1.235 64 Y HN -0.752 7.606 8.280 0.231 0.061 0.468 65 I N -1.298 119.454 120.570 0.302 0.000 2.647 65 I HA 0.426 4.787 4.170 0.090 -0.137 0.295 65 I C -1.519 174.746 176.117 0.247 0.000 1.078 65 I CA -1.289 60.114 61.300 0.171 0.000 1.048 65 I CB 3.698 41.765 38.000 0.112 0.000 1.239 65 I HN 0.633 9.082 8.210 0.397 0.000 0.421 66 V N 4.739 124.725 119.914 0.120 0.000 2.604 66 V HA 0.620 5.104 4.120 0.320 -0.172 0.305 66 V C -1.577 174.608 176.094 0.152 0.000 1.043 66 V CA -1.631 60.792 62.300 0.205 0.000 0.888 66 V CB 2.880 34.783 31.823 0.133 0.000 0.995 66 V HN 0.482 8.690 8.190 0.029 0.000 0.429 67 Y N 4.432 124.944 120.300 0.353 0.000 2.446 67 Y HA 0.810 5.769 4.550 0.324 -0.215 0.345 67 Y C -0.985 175.094 175.900 0.299 0.000 0.984 67 Y CA -1.926 56.370 58.100 0.326 0.000 1.058 67 Y CB 4.262 42.901 38.460 0.298 0.000 1.220 67 Y HN 0.623 9.223 8.280 0.534 0.000 0.455 68 L N -1.184 120.318 121.223 0.465 0.000 2.323 68 L HA 0.553 5.058 4.340 0.275 0.000 0.265 68 L C 0.725 177.775 176.870 0.300 0.000 1.012 68 L CA -1.536 53.503 54.840 0.331 0.000 0.820 68 L CB 3.851 46.101 42.059 0.317 0.000 1.334 68 L HN 0.184 8.713 8.230 0.498 0.000 0.427 69 G N -1.260 107.677 108.800 0.228 0.000 2.246 69 G HA2 -0.461 3.719 3.960 0.129 0.000 0.273 69 G HA3 -0.461 3.592 3.960 0.154 0.000 0.273 69 G C -1.527 173.482 174.900 0.182 0.000 1.055 69 G CA 0.390 45.593 45.100 0.171 0.000 0.851 69 G HN 0.530 8.945 8.290 0.209 0.000 0.500 70 R N -1.940 118.708 120.500 0.248 0.000 2.343 70 R HA 0.056 4.497 4.340 0.168 0.000 0.320 70 R C -1.695 174.784 176.300 0.299 0.000 0.956 70 R CA -0.666 55.587 56.100 0.255 0.000 0.836 70 R CB 1.300 31.797 30.300 0.328 0.000 1.151 70 R HN -0.267 8.181 8.270 0.297 0.000 0.450 71 S N 3.336 119.165 115.700 0.215 0.000 2.497 71 S HA 0.031 4.596 4.470 0.157 0.000 0.218 71 S C -0.532 174.263 174.600 0.325 0.000 1.023 71 S CA 1.387 59.704 58.200 0.194 0.000 0.913 71 S CB 1.639 64.889 63.200 0.084 0.000 0.800 71 S HN 0.569 8.968 8.310 0.149 0.000 0.505 72 R N -0.563 120.086 120.500 0.247 0.000 2.778 72 R HA 0.605 5.300 4.340 0.270 -0.193 0.277 72 R C -0.393 175.825 176.300 -0.137 0.000 0.977 72 R CA -1.216 54.963 56.100 0.132 0.000 0.950 72 R CB 2.675 32.983 30.300 0.013 0.000 1.165 72 R HN -1.035 7.338 8.270 0.171 0.000 0.474 73 L N 0.849 121.803 121.223 -0.448 0.000 2.023 73 L HA -0.137 3.554 4.340 -1.081 0.000 0.205 73 L C 1.018 177.751 176.870 -0.229 0.000 1.073 73 L CA 2.392 56.819 54.840 -0.690 0.000 0.745 73 L CB 0.879 42.507 42.059 -0.718 0.000 0.900 73 L HN 0.557 8.523 8.230 -0.257 0.111 0.435 74 N N -3.217 115.384 118.700 -0.165 0.000 2.184 74 N HA 0.092 4.746 4.740 -0.144 0.000 0.206 74 N C -0.431 174.998 175.510 -0.135 0.000 1.151 74 N CA 0.395 53.370 53.050 -0.125 0.000 0.878 74 N CB 1.515 39.960 38.487 -0.069 0.000 1.014 74 N HN -0.092 8.500 8.380 -0.164 -0.310 0.512 75 S N 1.069 116.693 115.700 -0.128 0.000 2.648 75 S HA 0.307 4.714 4.470 -0.105 0.000 0.305 75 S C -1.196 173.330 174.600 -0.123 0.000 1.094 75 S CA -1.197 56.940 58.200 -0.105 0.000 0.983 75 S CB 1.781 64.938 63.200 -0.072 0.000 1.101 75 S HN -0.290 7.944 8.310 -0.127 0.000 0.514 76 N N 0.526 119.163 118.700 -0.104 0.000 2.493 76 N HA 0.105 4.885 4.740 -0.153 -0.132 0.275 76 N C -0.541 174.941 175.510 -0.047 0.000 1.186 76 N CA 0.158 53.148 53.050 -0.100 0.000 0.978 76 N CB 1.163 39.601 38.487 -0.080 0.000 1.184 76 N HN 0.126 8.455 8.380 -0.086 0.000 0.487 77 T N 1.572 116.112 114.554 -0.023 0.000 2.863 77 T HA 0.195 4.547 4.350 0.004 0.000 0.285 77 T C -1.150 173.560 174.700 0.018 0.000 1.009 77 T CA -0.612 61.495 62.100 0.011 0.000 0.989 77 T CB 1.949 70.844 68.868 0.045 0.000 1.004 77 T HN 0.114 8.671 8.240 -0.031 -0.336 0.455 78 Q N 5.303 125.112 119.800 0.016 0.000 2.313 78 Q HA -0.124 4.225 4.340 0.015 0.000 0.266 78 Q C 0.921 176.940 176.000 0.032 0.000 0.989 78 Q CA 1.152 56.966 55.803 0.018 0.000 0.890 78 Q CB 0.203 28.948 28.738 0.010 0.000 1.200 78 Q HN 0.364 8.641 8.270 0.012 0.000 0.396 79 G N 4.603 113.426 108.800 0.037 0.000 2.213 79 G HA2 -0.302 3.683 3.960 0.042 0.000 0.226 79 G HA3 -0.302 3.687 3.960 0.049 0.000 0.226 79 G C -0.959 173.987 174.900 0.077 0.000 0.992 79 G CA -0.460 44.670 45.100 0.050 0.000 0.632 79 G HN 0.352 8.661 8.290 0.031 0.000 0.511 80 E N 0.458 120.712 120.200 0.090 0.000 2.422 80 E HA 0.054 4.649 4.350 0.173 -0.141 0.260 80 E C -0.664 176.021 176.600 0.141 0.000 1.108 80 E CA -0.091 56.400 56.400 0.152 0.000 0.943 80 E CB 0.749 30.553 29.700 0.172 0.000 0.961 80 E HN -0.603 7.733 8.360 0.070 0.065 0.443 81 M N 0.740 120.447 119.600 0.179 0.000 2.464 81 M HA 0.310 4.727 4.480 -0.105 0.000 0.308 81 M C -1.384 174.816 176.300 -0.167 0.000 1.127 81 M CA -1.997 53.281 55.300 -0.036 0.000 0.913 81 M CB 4.402 37.021 32.600 0.032 0.000 1.689 81 M HN 0.136 8.590 8.290 0.274 0.000 0.445 82 K N 3.408 123.487 120.400 -0.536 0.000 2.221 82 K HA 0.555 4.468 4.320 -0.912 -0.140 0.258 82 K C -1.476 174.580 176.600 -0.907 0.000 0.944 82 K CA -0.942 54.895 56.287 -0.750 0.000 0.823 82 K CB 2.295 34.450 32.500 -0.576 0.000 1.113 82 K HN 0.246 8.175 8.250 -0.535 0.000 0.431 83 F N 2.204 121.975 119.950 -0.299 0.000 2.613 83 F HA 0.361 4.898 4.527 -0.143 -0.095 0.314 83 F C -1.391 174.320 175.800 -0.148 0.000 1.075 83 F CA -1.253 56.644 58.000 -0.172 0.000 0.945 83 F CB 4.688 43.611 39.000 -0.128 0.000 1.310 83 F HN 0.722 8.854 8.300 -0.279 0.000 0.467 84 E N -1.657 118.595 120.200 0.087 0.000 2.243 84 E HA 0.492 4.864 4.350 0.036 0.000 0.260 84 E C -0.919 175.699 176.600 0.029 0.000 0.985 84 E CA -2.252 54.169 56.400 0.035 0.000 0.858 84 E CB 2.459 32.161 29.700 0.004 0.000 1.210 84 E HN 0.838 9.270 8.360 0.120 0.000 0.411 85 V N 0.274 120.192 119.914 0.007 0.000 2.318 85 V HA 0.115 4.313 4.120 -0.102 -0.139 0.271 85 V C -0.694 175.355 176.094 -0.074 0.000 1.030 85 V CA -0.166 62.098 62.300 -0.059 0.000 0.844 85 V CB -0.478 31.309 31.823 -0.060 0.000 1.015 85 V HN 0.601 8.811 8.190 0.034 0.000 0.460 86 E N 7.560 127.686 120.200 -0.123 0.000 2.076 86 E HA -0.218 4.087 4.350 -0.075 0.000 0.190 86 E C -0.984 175.544 176.600 -0.120 0.000 0.979 86 E CA 2.332 58.661 56.400 -0.118 0.000 0.807 86 E CB 1.314 30.919 29.700 -0.159 0.000 0.761 86 E HN 0.564 8.733 8.360 -0.163 0.093 0.454 87 N N -3.272 115.326 118.700 -0.171 0.000 2.225 87 N HA 0.234 4.932 4.740 -0.070 0.000 0.298 87 N C -2.309 173.126 175.510 -0.126 0.000 1.076 87 N CA -0.655 52.329 53.050 -0.111 0.000 0.792 87 N CB 3.420 41.870 38.487 -0.063 0.000 1.498 87 N HN -0.571 7.665 8.380 -0.240 0.000 0.474 88 L N 4.078 125.237 121.223 -0.107 0.000 2.377 88 L HA 0.500 4.817 4.340 -0.253 -0.128 0.270 88 L C -1.254 175.548 176.870 -0.114 0.000 0.991 88 L CA -0.327 54.397 54.840 -0.193 0.000 0.851 88 L CB 1.546 43.454 42.059 -0.252 0.000 1.218 88 L HN 0.383 8.573 8.230 -0.068 0.000 0.420 89 I N 8.054 128.576 120.570 -0.081 0.000 2.330 89 I HA 0.256 4.411 4.170 -0.024 0.000 0.289 89 I C -1.410 174.732 176.117 0.042 0.000 1.001 89 I CA -0.791 60.487 61.300 -0.035 0.000 1.193 89 I CB 1.059 38.989 38.000 -0.117 0.000 1.345 89 I HN 1.017 9.179 8.210 -0.081 0.000 0.461 90 L N 5.265 126.527 121.223 0.066 0.000 2.358 90 L HA 0.412 4.801 4.340 0.081 0.000 0.268 90 L C -0.488 176.508 176.870 0.211 0.000 1.032 90 L CA -1.849 53.048 54.840 0.095 0.000 0.805 90 L CB 1.978 44.056 42.059 0.032 0.000 1.253 90 L HN 0.328 8.584 8.230 0.043 0.000 0.452 91 H N 1.120 120.202 119.070 0.021 0.000 2.582 91 H HA 0.053 4.679 4.556 0.117 0.000 0.345 91 H C 0.618 176.004 175.328 0.098 0.000 1.104 91 H CA 0.409 56.424 56.048 -0.054 0.000 1.390 91 H CB 2.642 32.179 29.762 -0.376 0.000 1.461 91 H HN -0.149 8.194 8.280 0.106 0.000 0.551 92 K N 4.935 125.331 120.400 -0.006 0.000 2.361 92 K HA -0.079 4.319 4.320 0.130 0.000 0.196 92 K C -0.329 176.367 176.600 0.160 0.000 1.039 92 K CA 1.729 58.078 56.287 0.104 0.000 1.001 92 K CB -0.075 32.468 32.500 0.072 0.000 0.795 92 K HN 0.372 8.428 8.250 -0.324 0.000 0.495 93 D N -0.327 120.218 120.400 0.240 0.000 2.587 93 D HA 0.067 4.798 4.640 0.151 0.000 0.233 93 D C -1.525 174.925 176.300 0.251 0.000 1.213 93 D CA -0.370 53.773 54.000 0.239 0.000 0.827 93 D CB -1.039 39.912 40.800 0.252 0.000 1.006 93 D HN -0.198 8.284 8.370 0.264 0.047 0.490 94 Y N 1.125 121.520 120.300 0.158 0.000 2.309 94 Y HA -0.030 4.760 4.550 0.094 -0.184 0.327 94 Y C -1.173 174.792 175.900 0.108 0.000 1.172 94 Y CA -0.111 58.056 58.100 0.113 0.000 1.280 94 Y CB 1.742 40.256 38.460 0.090 0.000 1.234 94 Y HN -0.649 7.753 8.280 0.347 0.087 0.512 95 S N 5.987 121.197 115.700 -0.816 0.000 2.537 95 S HA 0.208 4.397 4.470 -0.469 0.000 0.270 95 S C -2.779 171.408 174.600 -0.688 0.000 1.142 95 S CA -0.961 56.896 58.200 -0.572 0.000 0.870 95 S CB 3.082 66.158 63.200 -0.206 0.000 1.112 95 S HN 0.182 7.994 8.310 -0.829 0.000 0.466 96 A N 2.729 125.286 122.820 -0.437 0.000 2.435 96 A HA 0.701 4.951 4.320 -0.427 -0.185 0.296 96 A C 0.657 178.095 177.584 -0.244 0.000 1.147 96 A CA -1.164 50.677 52.037 -0.328 0.000 0.775 96 A CB 1.881 20.822 19.000 -0.099 0.000 1.340 96 A HN 0.443 8.411 8.150 -0.304 0.000 0.427 97 L N 0.555 121.488 121.223 -0.484 0.000 2.324 97 L HA -0.478 3.568 4.340 -0.490 0.000 0.237 97 L C 0.707 176.700 176.870 -1.463 0.000 1.137 97 L CA 2.264 56.663 54.840 -0.735 0.000 0.855 97 L CB -0.290 41.346 42.059 -0.705 0.000 0.961 97 L HN 0.451 8.405 8.230 -0.460 0.000 0.446 98 A N -4.495 117.316 122.820 -1.682 0.000 2.322 98 A HA 0.074 2.164 4.320 -3.716 0.000 0.269 98 A C -1.593 175.180 177.584 -1.353 0.000 1.094 98 A CA -0.577 50.187 52.037 -2.123 0.000 0.807 98 A CB 1.565 19.682 19.000 -1.472 0.000 1.047 98 A HN -0.743 6.889 8.150 -1.168 -0.182 0.487 99 H N 0.304 118.810 119.070 -0.941 0.000 2.489 99 H HA 0.673 5.118 4.556 -0.475 -0.174 0.343 99 H C -0.577 174.490 175.328 -0.436 0.000 1.086 99 H CA -1.286 54.500 56.048 -0.437 0.000 1.198 99 H CB 2.362 32.116 29.762 -0.013 0.000 1.490 99 H HN 0.206 7.798 8.280 -1.146 0.000 0.504 100 H N 2.436 121.441 119.070 -0.108 0.000 2.529 100 H HA 0.288 4.875 4.556 0.052 0.000 0.348 100 H C 0.040 175.372 175.328 0.007 0.000 1.152 100 H CA -1.058 54.968 56.048 -0.036 0.000 1.202 100 H CB 3.449 33.151 29.762 -0.100 0.000 1.562 100 H HN 0.827 8.847 8.280 -0.253 0.108 0.515 101 N N -0.847 117.928 118.700 0.125 0.000 2.699 101 N HA -0.377 4.230 4.740 -0.222 0.000 0.256 101 N C -1.366 174.033 175.510 -0.186 0.000 0.993 101 N CA 1.170 54.118 53.050 -0.170 0.000 0.759 101 N CB -0.678 37.659 38.487 -0.250 0.000 0.906 101 N HN 0.576 9.089 8.380 0.221 0.000 0.541 102 D N -1.068 119.272 120.400 -0.100 0.000 2.631 102 D HA 0.072 4.790 4.640 0.130 0.000 0.227 102 D C -1.944 174.213 176.300 -0.239 0.000 1.146 102 D CA -0.466 53.532 54.000 -0.004 0.000 1.009 102 D CB -0.726 40.185 40.800 0.185 0.000 1.057 102 D HN 0.076 8.397 8.370 -0.081 0.000 0.509 103 I N 1.317 121.656 120.570 -0.385 0.000 2.722 103 I HA 0.720 4.922 4.170 -0.231 -0.171 0.295 103 I C -2.894 173.108 176.117 -0.192 0.000 1.161 103 I CA -2.056 59.019 61.300 -0.374 0.000 1.032 103 I CB 4.105 41.653 38.000 -0.755 0.000 1.244 103 I HN -0.506 7.423 8.210 -0.389 0.048 0.421 104 A N 6.331 129.158 122.820 0.013 0.000 2.572 104 A HA 0.920 5.522 4.320 0.266 -0.123 0.295 104 A C -2.540 175.131 177.584 0.145 0.000 1.072 104 A CA -1.509 50.602 52.037 0.124 0.000 0.691 104 A CB 4.070 23.076 19.000 0.010 0.000 1.291 104 A HN 0.553 8.632 8.150 0.013 0.079 0.404 105 L N -0.468 120.825 121.223 0.118 0.000 2.362 105 L HA 0.888 5.472 4.340 0.123 -0.170 0.271 105 L C -1.646 175.255 176.870 0.053 0.000 1.002 105 L CA -1.508 53.400 54.840 0.114 0.000 0.818 105 L CB 4.309 46.403 42.059 0.058 0.000 1.298 105 L HN 0.636 8.826 8.230 0.112 0.107 0.420 106 L N 1.479 122.738 121.223 0.059 0.000 2.381 106 L HA 0.661 5.069 4.340 -0.183 -0.178 0.274 106 L C -1.695 175.048 176.870 -0.212 0.000 0.988 106 L CA -0.852 53.909 54.840 -0.132 0.000 0.824 106 L CB 2.874 44.796 42.059 -0.228 0.000 1.263 106 L HN 0.801 9.117 8.230 0.144 0.000 0.410 107 K N 4.706 124.832 120.400 -0.458 0.000 2.211 107 K HA 0.844 4.634 4.320 -1.234 -0.211 0.275 107 K C -0.879 175.422 176.600 -0.499 0.000 1.024 107 K CA -1.484 54.245 56.287 -0.930 0.000 0.887 107 K CB 2.341 34.171 32.500 -1.116 0.000 1.084 107 K HN 0.767 8.705 8.250 -0.333 0.112 0.463 108 I N 1.065 121.350 120.570 -0.475 0.000 2.607 108 I HA 1.045 5.297 4.170 -0.185 -0.193 0.305 108 I C -1.114 174.904 176.117 -0.166 0.000 0.995 108 I CA -2.606 58.517 61.300 -0.294 0.000 1.148 108 I CB 2.981 40.690 38.000 -0.485 0.000 1.323 108 I HN 0.376 8.230 8.210 -0.594 0.000 0.461 109 R N 2.707 123.242 120.500 0.057 0.000 2.680 109 R HA 0.441 4.854 4.340 0.123 0.000 0.269 109 R C -0.379 176.043 176.300 0.203 0.000 1.026 109 R CA -1.588 54.581 56.100 0.115 0.000 0.889 109 R CB 4.190 34.485 30.300 -0.007 0.000 1.241 109 R HN 0.094 8.430 8.270 0.110 0.000 0.463 110 R N 0.238 120.760 120.500 0.036 0.000 2.356 110 R HA -0.328 4.032 4.340 0.034 0.000 0.320 110 R C -0.993 175.389 176.300 0.137 0.000 0.972 110 R CA 1.421 57.558 56.100 0.061 0.000 1.065 110 R CB -0.323 30.010 30.300 0.055 0.000 0.855 110 R HN 0.379 8.667 8.270 0.031 0.000 0.429 111 c N -1.464 117.199 118.600 0.105 0.000 2.589 111 c HA 0.114 4.721 4.570 0.061 0.000 0.409 111 c C 0.347 174.544 174.090 0.179 0.000 1.851 111 c CA -1.591 54.779 56.329 0.068 0.000 1.823 111 c CB 1.664 44.141 42.510 -0.055 0.000 1.985 111 c HN 0.069 8.339 8.230 0.067 0.000 0.472 112 A N 0.094 122.921 122.820 0.012 0.000 2.425 112 A HA -0.004 4.554 4.320 0.397 0.000 0.242 112 A C -0.819 176.833 177.584 0.113 0.000 1.077 112 A CA 0.527 52.642 52.037 0.130 0.000 0.781 112 A CB 0.873 19.857 19.000 -0.026 0.000 1.020 112 A HN 0.204 8.246 8.150 -0.179 0.000 0.494 113 Q N -0.103 119.778 119.800 0.136 0.000 2.377 113 Q HA 0.424 4.809 4.340 0.076 0.000 0.271 113 Q C -2.528 173.526 176.000 0.089 0.000 1.077 113 Q CA -3.059 52.800 55.803 0.094 0.000 0.820 113 Q CB 1.069 29.857 28.738 0.084 0.000 1.347 113 Q HN 0.003 8.383 8.270 0.183 0.000 0.444 114 P HA 0.167 4.793 4.420 0.082 -0.157 0.278 114 P C -1.310 176.029 177.300 0.065 0.000 1.238 114 P CA -0.693 62.450 63.100 0.072 0.000 0.794 114 P CB 1.076 32.815 31.700 0.065 0.000 0.955 115 S N 3.338 119.076 115.700 0.063 0.000 2.790 115 S HA 0.377 4.874 4.470 0.045 0.000 0.292 115 S C 0.014 174.639 174.600 0.042 0.000 1.197 115 S CA -1.364 56.867 58.200 0.051 0.000 0.851 115 S CB 1.671 64.904 63.200 0.056 0.000 1.217 115 S HN 0.158 8.509 8.310 0.068 0.000 0.526 116 R N -3.145 117.374 120.500 0.031 0.000 2.307 116 R HA 0.038 4.390 4.340 0.019 0.000 0.199 116 R C 0.083 176.386 176.300 0.005 0.000 1.000 116 R CA 1.819 57.929 56.100 0.017 0.000 1.023 116 R CB -0.205 30.102 30.300 0.012 0.000 0.908 116 R HN 0.465 8.754 8.270 0.031 0.000 0.473 117 T N -4.539 110.027 114.554 0.019 0.000 3.040 117 T HA 0.226 4.561 4.350 -0.024 0.000 0.266 117 T C -0.948 173.769 174.700 0.028 0.000 1.005 117 T CA -0.008 62.099 62.100 0.012 0.000 0.906 117 T CB 1.491 70.379 68.868 0.034 0.000 1.082 117 T HN -0.203 8.002 8.240 0.035 0.056 0.531 118 I N 1.954 122.554 120.570 0.051 0.000 2.468 118 I HA 0.523 4.948 4.170 0.080 -0.207 0.285 118 I C -2.578 173.594 176.117 0.092 0.000 1.039 118 I CA -0.884 60.465 61.300 0.082 0.000 1.074 118 I CB 2.318 40.386 38.000 0.113 0.000 1.228 118 I HN -0.509 7.611 8.210 0.050 0.119 0.436 119 Q N 7.370 127.246 119.800 0.127 0.000 2.511 119 Q HA 0.421 4.854 4.340 0.154 0.000 0.289 119 Q C -2.347 173.829 176.000 0.293 0.000 1.021 119 Q CA -1.789 54.133 55.803 0.198 0.000 0.785 119 Q CB 4.777 33.659 28.738 0.241 0.000 1.472 119 Q HN 0.305 8.547 8.270 0.126 0.104 0.411 120 T N -0.863 113.844 114.554 0.256 0.000 2.912 120 T HA 0.543 5.177 4.350 0.236 -0.142 0.280 120 T C -0.816 174.008 174.700 0.208 0.000 0.989 120 T CA -2.304 59.924 62.100 0.214 0.000 0.995 120 T CB 1.504 70.438 68.868 0.110 0.000 1.077 120 T HN 0.048 8.411 8.240 0.205 0.000 0.531 121 I N -0.458 120.121 120.570 0.014 0.000 2.797 121 I HA 0.299 4.174 4.170 -0.493 0.000 0.307 121 I C -1.550 174.439 176.117 -0.213 0.000 1.033 121 I CA -2.119 58.957 61.300 -0.374 0.000 1.071 121 I CB 3.775 41.293 38.000 -0.804 0.000 1.255 121 I HN -0.124 8.109 8.210 0.040 0.000 0.445 122 C N 5.502 124.658 119.300 -0.241 0.000 2.459 122 C HA 0.247 4.655 4.460 -0.087 0.000 0.374 122 C C -0.598 174.322 174.990 -0.117 0.000 1.241 122 C CA -0.099 58.840 59.018 -0.133 0.000 2.352 122 C CB 0.518 28.190 27.740 -0.113 0.000 2.490 122 C HN -0.136 7.888 8.230 -0.345 0.000 0.583 123 L N 1.270 122.451 121.223 -0.070 0.000 2.334 123 L HA 0.316 4.623 4.340 -0.055 0.000 0.275 123 L C -0.781 176.065 176.870 -0.040 0.000 1.036 123 L CA -2.223 52.588 54.840 -0.049 0.000 0.807 123 L CB 0.701 42.743 42.059 -0.028 0.000 1.231 123 L HN 0.199 8.396 8.230 -0.056 0.000 0.438 124 P HA 0.093 4.497 4.420 -0.026 0.000 0.275 124 P C -1.288 176.000 177.300 -0.020 0.000 1.266 124 P CA -0.795 62.293 63.100 -0.021 0.000 0.793 124 P CB 0.857 32.555 31.700 -0.004 0.000 1.074 125 S N -2.260 113.432 115.700 -0.013 0.000 2.672 125 S HA 0.145 4.604 4.470 -0.018 0.000 0.276 125 S C 0.598 175.184 174.600 -0.023 0.000 1.207 125 S CA -1.307 56.886 58.200 -0.012 0.000 1.002 125 S CB 1.322 64.523 63.200 0.001 0.000 0.998 125 S HN 0.044 8.351 8.310 -0.006 0.000 0.542 126 M N 1.471 121.052 119.600 -0.031 0.000 2.243 126 M HA -0.525 3.812 4.480 -0.239 0.000 0.365 126 M C -0.543 175.755 176.300 -0.004 0.000 1.327 126 M CA 2.250 57.500 55.300 -0.083 0.000 0.918 126 M CB -0.451 32.174 32.600 0.041 0.000 1.894 126 M HN 0.210 8.490 8.290 -0.016 0.000 0.473 127 Y N -3.098 117.154 120.300 -0.080 0.000 3.769 127 Y HA -0.466 3.994 4.550 -0.150 0.000 0.214 127 Y C -1.100 174.812 175.900 0.020 0.000 1.142 127 Y CA 1.531 59.563 58.100 -0.113 0.000 1.543 127 Y CB -2.750 35.578 38.460 -0.220 0.000 1.467 127 Y HN 0.104 7.903 8.280 -0.801 0.000 0.620 128 N N -0.010 118.748 118.700 0.098 0.000 2.425 128 N HA 0.062 4.863 4.740 0.102 0.000 0.268 128 N C -1.520 174.040 175.510 0.084 0.000 0.991 128 N CA -0.416 52.686 53.050 0.087 0.000 0.931 128 N CB 1.317 39.832 38.487 0.047 0.000 1.130 128 N HN -0.515 7.842 8.380 0.034 0.044 0.493 129 D N 5.573 126.029 120.400 0.094 0.000 2.490 129 D HA 0.363 5.036 4.640 0.055 0.000 0.232 129 D C -2.167 174.156 176.300 0.038 0.000 1.053 129 D CA -1.842 52.203 54.000 0.074 0.000 0.914 129 D CB 1.989 42.859 40.800 0.118 0.000 1.431 129 D HN -0.125 8.305 8.370 0.101 0.000 0.483 130 P HA 0.006 4.410 4.420 -0.027 0.000 0.273 130 P C -1.562 175.726 177.300 -0.021 0.000 1.250 130 P CA -0.106 62.981 63.100 -0.021 0.000 0.793 130 P CB 1.159 32.835 31.700 -0.041 0.000 1.011 131 Q N -0.555 119.195 119.800 -0.082 0.000 2.260 131 Q HA 0.134 4.453 4.340 -0.034 0.000 0.238 131 Q C 0.578 176.468 176.000 -0.183 0.000 0.948 131 Q CA -0.923 54.787 55.803 -0.154 0.000 0.895 131 Q CB 2.241 30.787 28.738 -0.319 0.000 1.218 131 Q HN 0.318 8.527 8.270 -0.101 0.000 0.470 132 F N -0.564 119.378 119.950 -0.014 0.000 2.595 132 F HA -0.478 4.019 4.527 -0.049 0.000 0.359 132 F C 0.496 176.274 175.800 -0.037 0.000 1.147 132 F CA 0.212 58.191 58.000 -0.035 0.000 1.341 132 F CB -0.036 38.943 39.000 -0.034 0.000 1.104 132 F HN 0.060 8.341 8.300 -0.032 0.000 0.603 133 G N 2.229 111.062 108.800 0.056 0.000 2.284 133 G HA2 -0.373 3.608 3.960 0.036 0.000 0.216 133 G HA3 -0.373 3.528 3.960 -0.097 0.000 0.216 133 G C -0.675 174.186 174.900 -0.065 0.000 1.009 133 G CA -0.019 45.068 45.100 -0.022 0.000 0.625 133 G HN 0.747 8.989 8.290 0.109 0.114 0.501 134 T N 5.102 119.605 114.554 -0.085 0.000 2.946 134 T HA -0.160 4.142 4.350 -0.081 0.000 0.311 134 T C -1.168 173.490 174.700 -0.071 0.000 1.063 134 T CA 2.259 64.311 62.100 -0.079 0.000 1.139 134 T CB 0.405 69.226 68.868 -0.079 0.000 0.994 134 T HN -0.483 7.605 8.240 -0.100 0.092 0.547 135 S N 4.248 119.907 115.700 -0.067 0.000 2.480 135 S HA 0.616 5.230 4.470 -0.078 -0.191 0.286 135 S C -0.151 174.408 174.600 -0.070 0.000 1.180 135 S CA -0.242 57.917 58.200 -0.069 0.000 1.075 135 S CB 0.819 63.984 63.200 -0.058 0.000 0.996 135 S HN 0.092 8.364 8.310 -0.063 0.000 0.487 136 c N 4.418 122.967 118.600 -0.084 0.000 2.971 136 c HA 0.613 5.220 4.570 -0.063 -0.075 0.310 136 c C -1.586 172.459 174.090 -0.075 0.000 1.285 136 c CA -1.643 54.635 56.329 -0.085 0.000 1.593 136 c CB 4.491 46.923 42.510 -0.128 0.000 2.076 136 c HN 1.074 9.247 8.230 -0.095 0.000 0.472 137 E N -0.796 119.376 120.200 -0.046 0.000 2.263 137 E HA 1.099 5.573 4.350 -0.046 -0.152 0.264 137 E C -1.102 175.490 176.600 -0.012 0.000 0.923 137 E CA -2.436 53.947 56.400 -0.028 0.000 0.802 137 E CB 2.987 32.689 29.700 0.002 0.000 1.228 137 E HN 0.558 8.898 8.360 -0.034 0.000 0.417 138 I N -6.003 114.561 120.570 -0.011 0.000 2.785 138 I HA 1.101 5.532 4.170 0.063 -0.223 0.302 138 I C -1.292 174.808 176.117 -0.028 0.000 1.069 138 I CA -2.439 58.877 61.300 0.026 0.000 1.045 138 I CB 3.752 41.793 38.000 0.068 0.000 1.236 138 I HN 0.479 8.671 8.210 -0.029 0.000 0.429 139 T N 1.349 115.875 114.554 -0.048 0.000 2.883 139 T HA 0.791 5.151 4.350 -0.255 -0.163 0.301 139 T C -1.326 173.161 174.700 -0.355 0.000 1.158 139 T CA -2.044 59.903 62.100 -0.255 0.000 1.007 139 T CB 2.413 71.106 68.868 -0.292 0.000 1.186 139 T HN -0.175 8.088 8.240 0.038 0.000 0.499 140 G N 2.622 111.069 108.800 -0.588 0.000 2.316 140 G HA2 0.234 3.779 3.960 -0.692 0.000 0.296 140 G HA3 0.234 4.259 3.960 -0.152 -0.156 0.296 140 G C -2.532 172.054 174.900 -0.525 0.000 1.399 140 G CA 0.625 45.433 45.100 -0.486 0.000 0.833 140 G HN 0.153 8.065 8.290 -0.630 0.000 0.565 141 F N -0.134 119.689 119.950 -0.211 0.000 2.708 141 F HA 0.354 4.752 4.527 -0.214 0.000 0.300 141 F C 0.518 176.088 175.800 -0.383 0.000 1.118 141 F CA -1.440 56.367 58.000 -0.322 0.000 1.307 141 F CB 0.770 39.399 39.000 -0.617 0.000 0.986 141 F HN 0.512 8.822 8.300 0.017 0.000 0.522 142 G N 0.016 108.740 108.800 -0.127 0.000 2.621 142 G HA2 0.089 3.717 3.960 -0.563 0.000 0.271 142 G HA3 0.089 4.190 3.960 -0.060 -0.178 0.271 142 G C -1.050 173.896 174.900 0.077 0.000 1.236 142 G CA -0.535 44.472 45.100 -0.155 0.000 0.958 142 G HN -0.466 7.912 8.290 -0.085 -0.139 0.512 143 K N -0.900 119.640 120.400 0.235 0.000 2.518 143 K HA -0.315 4.176 4.320 0.285 0.000 0.276 143 K C -0.304 176.367 176.600 0.120 0.000 0.974 143 K CA 1.689 58.115 56.287 0.232 0.000 0.986 143 K CB 0.288 32.919 32.500 0.218 0.000 0.901 143 K HN -0.056 8.362 8.250 0.281 0.000 0.497 144 E N -1.203 119.057 120.200 0.100 0.000 2.415 144 E HA 0.134 4.784 4.350 0.026 -0.285 0.197 144 E C -0.528 176.100 176.600 0.047 0.000 1.007 144 E CA 0.747 57.178 56.400 0.052 0.000 0.890 144 E CB 1.477 31.209 29.700 0.054 0.000 0.891 144 E HN -0.100 8.465 8.360 0.115 -0.136 0.496 145 A N -2.653 120.204 122.820 0.063 0.000 2.547 145 A HA 0.395 4.746 4.320 0.052 0.000 0.297 145 A C -0.707 176.921 177.584 0.074 0.000 1.056 145 A CA -0.796 51.276 52.037 0.058 0.000 0.688 145 A CB 1.919 20.949 19.000 0.050 0.000 1.282 145 A HN -0.650 7.600 8.150 0.079 -0.053 0.400 146 S N 2.075 117.819 115.700 0.073 0.000 2.419 146 S HA -0.326 4.202 4.470 0.096 0.000 0.235 146 S C 1.184 175.836 174.600 0.087 0.000 1.019 146 S CA 3.251 61.500 58.200 0.083 0.000 0.982 146 S CB 0.113 63.356 63.200 0.071 0.000 0.789 146 S HN 0.659 9.008 8.310 0.064 0.000 0.490 147 T N -3.789 110.814 114.554 0.081 0.000 3.113 147 T HA -0.006 4.401 4.350 0.095 0.000 0.256 147 T C 0.221 175.000 174.700 0.132 0.000 1.131 147 T CA -0.186 61.971 62.100 0.096 0.000 1.074 147 T CB -0.168 68.748 68.868 0.081 0.000 0.944 147 T HN -0.387 7.868 8.240 0.071 0.028 0.516 148 D N 3.040 123.500 120.400 0.099 0.000 2.357 148 D HA -0.010 4.659 4.640 0.049 0.000 0.242 148 D C -0.522 175.836 176.300 0.096 0.000 1.153 148 D CA -0.028 54.003 54.000 0.052 0.000 0.918 148 D CB 1.169 41.965 40.800 -0.006 0.000 1.181 148 D HN -0.352 7.893 8.370 0.086 0.177 0.435 149 Y N -4.050 116.242 120.300 -0.014 0.000 2.588 149 Y HA 0.207 4.721 4.550 -0.061 0.000 0.247 149 Y C -1.718 174.101 175.900 -0.136 0.000 1.157 149 Y CA -0.871 57.194 58.100 -0.060 0.000 1.215 149 Y CB 0.414 38.850 38.460 -0.040 0.000 1.245 149 Y HN 0.035 8.001 8.280 -0.522 0.000 0.534 150 L N -0.914 120.066 121.223 -0.404 0.000 2.333 150 L HA 0.222 4.355 4.340 -0.345 0.000 0.263 150 L C -0.903 175.860 176.870 -0.177 0.000 1.014 150 L CA -1.350 53.282 54.840 -0.348 0.000 0.820 150 L CB 3.073 44.931 42.059 -0.335 0.000 1.352 150 L HN -0.845 7.079 8.230 -0.402 0.065 0.421 151 Y N -0.387 119.896 120.300 -0.028 0.000 2.457 151 Y HA 0.367 4.934 4.550 0.028 0.000 0.333 151 Y C -1.573 174.328 175.900 0.001 0.000 1.119 151 Y CA -3.626 54.478 58.100 0.006 0.000 1.143 151 Y CB 0.106 38.566 38.460 -0.001 0.000 1.230 151 Y HN 0.063 8.287 8.280 -0.093 0.000 0.469 152 P HA -0.001 4.496 4.420 0.129 0.000 0.271 152 P C -1.393 175.999 177.300 0.152 0.000 1.233 152 P CA -0.600 62.613 63.100 0.189 0.000 0.789 152 P CB 1.249 33.120 31.700 0.285 0.000 0.951 153 E N -2.123 118.129 120.200 0.086 0.000 2.340 153 E HA -0.037 4.282 4.350 -0.051 0.000 0.194 153 E C -0.171 176.499 176.600 0.117 0.000 0.996 153 E CA 1.230 57.641 56.400 0.018 0.000 0.869 153 E CB 0.626 30.302 29.700 -0.040 0.000 0.835 153 E HN 0.397 8.794 8.360 0.061 0.000 0.493 154 Q N -0.909 118.985 119.800 0.157 0.000 2.274 154 Q HA 0.232 4.822 4.340 0.215 -0.121 0.260 154 Q C -0.126 176.066 176.000 0.320 0.000 0.974 154 Q CA -1.248 54.671 55.803 0.192 0.000 0.876 154 Q CB 1.490 30.163 28.738 -0.108 0.000 1.297 154 Q HN -0.524 7.787 8.270 0.119 0.031 0.446 155 L N 6.824 128.125 121.223 0.131 0.000 2.483 155 L HA -0.036 3.698 4.340 -1.010 0.000 0.276 155 L C -1.204 175.550 176.870 -0.193 0.000 1.213 155 L CA 0.907 55.469 54.840 -0.463 0.000 0.843 155 L CB 0.947 42.651 42.059 -0.592 0.000 1.107 155 L HN 0.186 8.531 8.230 0.192 0.000 0.487 156 K N 3.174 123.372 120.400 -0.338 0.000 2.443 156 K HA 0.854 5.213 4.320 -0.195 -0.156 0.251 156 K C -1.710 174.715 176.600 -0.290 0.000 0.972 156 K CA -1.705 54.429 56.287 -0.255 0.000 0.833 156 K CB 4.113 36.457 32.500 -0.260 0.000 1.317 156 K HN 0.047 7.969 8.250 -0.546 0.000 0.441 157 M N 0.227 119.690 119.600 -0.227 0.000 2.569 157 M HA 0.938 5.492 4.480 -0.179 -0.181 0.279 157 M C -2.377 173.839 176.300 -0.140 0.000 1.253 157 M CA -0.638 54.556 55.300 -0.176 0.000 0.867 157 M CB 4.891 37.398 32.600 -0.156 0.000 1.727 157 M HN 0.560 8.713 8.290 -0.229 0.000 0.467 158 T N 0.799 115.293 114.554 -0.101 0.000 2.739 158 T HA 0.385 4.680 4.350 -0.091 0.000 0.303 158 T C -2.592 172.069 174.700 -0.064 0.000 1.389 158 T CA -0.838 61.211 62.100 -0.085 0.000 1.001 158 T CB 2.609 71.427 68.868 -0.083 0.000 1.436 158 T HN 0.422 8.610 8.240 -0.086 0.000 0.500 159 V N 3.289 123.165 119.914 -0.064 0.000 2.540 159 V HA 0.782 5.044 4.120 -0.060 -0.178 0.302 159 V C -0.820 175.230 176.094 -0.074 0.000 1.035 159 V CA -1.211 61.051 62.300 -0.063 0.000 0.873 159 V CB 2.464 34.252 31.823 -0.058 0.000 0.992 159 V HN 0.304 8.454 8.190 -0.067 0.000 0.428 160 V N 1.229 121.093 119.914 -0.084 0.000 3.102 160 V HA 0.536 4.590 4.120 -0.109 0.000 0.312 160 V C -2.149 173.879 176.094 -0.111 0.000 1.135 160 V CA -2.661 59.578 62.300 -0.101 0.000 1.022 160 V CB 3.566 35.336 31.823 -0.088 0.000 1.056 160 V HN 0.921 9.059 8.190 -0.087 0.000 0.436 161 K N -0.125 120.205 120.400 -0.117 0.000 2.203 161 K HA 0.812 5.281 4.320 -0.089 -0.203 0.251 161 K C -0.505 176.043 176.600 -0.086 0.000 0.944 161 K CA -2.083 54.147 56.287 -0.095 0.000 0.829 161 K CB 3.567 36.018 32.500 -0.082 0.000 1.125 161 K HN 0.462 8.522 8.250 -0.136 0.109 0.430 162 L N 0.986 122.172 121.223 -0.062 0.000 2.397 162 L HA 0.197 4.625 4.340 -0.077 -0.134 0.271 162 L C 0.289 177.175 176.870 0.027 0.000 1.148 162 L CA 0.117 54.933 54.840 -0.040 0.000 0.825 162 L CB 0.343 42.391 42.059 -0.020 0.000 1.117 162 L HN 0.385 8.579 8.230 -0.060 0.000 0.456 163 I N -3.537 117.036 120.570 0.005 0.000 2.957 163 I HA 0.465 4.677 4.170 0.069 0.000 0.310 163 I C -1.215 174.862 176.117 -0.067 0.000 1.063 163 I CA -1.957 59.346 61.300 0.004 0.000 1.033 163 I CB 2.951 40.946 38.000 -0.009 0.000 1.230 163 I HN 0.271 8.462 8.210 -0.032 0.000 0.447 164 S N -0.501 115.084 115.700 -0.191 0.000 2.624 164 S HA -0.007 4.380 4.470 -0.137 0.000 0.263 164 S C 0.949 175.413 174.600 -0.227 0.000 1.287 164 S CA -0.156 57.889 58.200 -0.259 0.000 0.990 164 S CB 1.354 64.235 63.200 -0.532 0.000 0.950 164 S HN 0.420 8.581 8.310 -0.248 0.000 0.561 165 H N 2.842 121.867 119.070 -0.075 0.000 2.395 165 H HA -0.136 4.415 4.556 -0.009 0.000 0.299 165 H C 2.324 177.601 175.328 -0.085 0.000 1.070 165 H CA 4.554 60.580 56.048 -0.037 0.000 1.356 165 H CB -0.094 29.666 29.762 -0.003 0.000 1.401 165 H HN 0.744 9.087 8.280 0.104 0.000 0.524 166 R N -0.311 120.180 120.500 -0.016 0.000 2.096 166 R HA -0.330 3.985 4.340 -0.042 0.000 0.240 166 R C 2.333 178.524 176.300 -0.182 0.000 1.139 166 R CA 3.165 59.213 56.100 -0.086 0.000 0.952 166 R CB -0.803 29.427 30.300 -0.117 0.000 0.854 166 R HN 0.382 8.649 8.270 -0.005 0.000 0.436 167 E N -1.210 118.834 120.200 -0.258 0.000 2.051 167 E HA -0.294 3.786 4.350 -0.450 0.000 0.192 167 E C 2.039 178.246 176.600 -0.655 0.000 0.991 167 E CA 2.789 58.929 56.400 -0.434 0.000 0.799 167 E CB -0.070 29.422 29.700 -0.347 0.000 0.748 167 E HN -0.627 7.588 8.360 -0.243 0.000 0.449 168 c N -1.236 117.168 118.600 -0.326 0.000 2.432 168 c HA -0.265 4.263 4.570 -0.071 0.000 0.280 168 c C 0.129 174.206 174.090 -0.021 0.000 1.353 168 c CA 1.685 57.948 56.329 -0.110 0.000 1.766 168 c CB -1.086 41.460 42.510 0.059 0.000 1.924 168 c HN -0.396 7.702 8.230 -0.220 0.000 0.509 169 Q N -0.111 119.664 119.800 -0.041 0.000 2.844 169 Q HA 0.181 4.772 4.340 0.127 -0.174 0.235 169 Q C 0.329 176.309 176.000 -0.032 0.000 1.336 169 Q CA -0.972 54.853 55.803 0.037 0.000 1.026 169 Q CB -1.802 26.974 28.738 0.064 0.000 1.513 169 Q HN 0.071 8.271 8.270 -0.079 0.023 0.577 170 H N -0.542 118.586 119.070 0.097 0.000 2.480 170 H HA -0.429 4.141 4.556 0.023 0.000 0.342 170 H C -0.590 174.779 175.328 0.069 0.000 0.895 170 H CA 1.861 57.952 56.048 0.072 0.000 1.149 170 H CB -1.317 28.476 29.762 0.052 0.000 1.467 170 H HN 0.260 8.694 8.280 0.256 0.000 0.369 171 Y N -1.680 118.412 120.300 -0.346 0.000 2.844 171 Y HA 0.443 4.885 4.550 -0.550 -0.223 0.130 171 Y C 0.677 176.322 175.900 -0.426 0.000 0.874 171 Y CA -0.770 57.034 58.100 -0.492 0.000 1.804 171 Y CB 1.726 39.926 38.460 -0.434 0.000 1.191 171 Y HN -0.506 7.789 8.280 0.025 0.000 0.336 172 Y N -4.581 115.844 120.300 0.209 0.000 2.527 172 Y HA 0.063 4.717 4.550 0.173 0.000 0.247 172 Y C 0.079 176.069 175.900 0.149 0.000 1.138 172 Y CA -0.658 57.556 58.100 0.190 0.000 1.228 172 Y CB 1.739 40.362 38.460 0.272 0.000 1.252 172 Y HN -0.092 8.301 8.280 0.189 0.000 0.531 173 G N 0.266 109.201 108.800 0.225 0.000 2.582 173 G HA2 -0.485 3.717 3.960 0.107 0.000 0.288 173 G HA3 -0.485 3.561 3.960 0.143 0.000 0.288 173 G C 0.121 175.121 174.900 0.166 0.000 1.247 173 G CA 1.116 46.309 45.100 0.155 0.000 0.972 173 G HN -0.647 7.744 8.290 0.169 0.000 0.557 174 S N 1.506 117.284 115.700 0.130 0.000 2.701 174 S HA -0.052 4.492 4.470 0.123 0.000 0.220 174 S C 0.308 174.994 174.600 0.143 0.000 0.954 174 S CA 1.097 59.368 58.200 0.120 0.000 0.936 174 S CB -0.663 62.583 63.200 0.077 0.000 0.777 174 S HN 0.061 8.436 8.310 0.108 0.000 0.518 175 E N 0.162 120.470 120.200 0.180 0.000 2.208 175 E HA -0.098 4.309 4.350 0.095 0.000 0.193 175 E C -0.443 176.306 176.600 0.248 0.000 0.988 175 E CA 1.471 57.961 56.400 0.151 0.000 0.828 175 E CB 0.431 30.200 29.700 0.115 0.000 0.763 175 E HN -0.550 7.830 8.360 0.211 0.107 0.478 176 V N -0.060 120.039 119.914 0.308 0.000 2.465 176 V HA -0.022 4.322 4.120 0.374 0.000 0.279 176 V C -0.649 175.600 176.094 0.257 0.000 1.045 176 V CA 0.343 62.836 62.300 0.321 0.000 0.938 176 V CB 0.468 32.477 31.823 0.310 0.000 0.986 176 V HN -0.897 7.435 8.190 0.294 0.034 0.467 177 T N 2.778 117.480 114.554 0.248 0.000 2.896 177 T HA 0.390 4.819 4.350 0.131 0.000 0.280 177 T C 0.726 175.490 174.700 0.106 0.000 1.010 177 T CA -2.186 60.015 62.100 0.169 0.000 0.985 177 T CB 2.277 71.258 68.868 0.188 0.000 1.208 177 T HN -0.396 8.006 8.240 0.270 0.000 0.579 178 T N -5.259 109.288 114.554 -0.012 0.000 3.072 178 T HA -0.181 3.903 4.350 -0.445 0.000 0.266 178 T C 0.763 175.391 174.700 -0.120 0.000 1.127 178 T CA 2.019 64.020 62.100 -0.166 0.000 1.107 178 T CB -0.382 68.426 68.868 -0.101 0.000 0.910 178 T HN 0.209 8.454 8.240 0.009 0.000 0.513 179 K N 0.263 120.672 120.400 0.014 0.000 2.410 179 K HA 0.169 4.401 4.320 -0.147 0.000 0.200 179 K C -1.467 175.230 176.600 0.161 0.000 1.023 179 K CA -0.406 55.905 56.287 0.039 0.000 1.149 179 K CB 0.027 32.606 32.500 0.131 0.000 0.859 179 K HN -0.621 7.607 8.250 0.077 0.068 0.514 180 M N -1.818 117.883 119.600 0.168 0.000 2.690 180 M HA 0.768 5.521 4.480 0.186 -0.162 0.302 180 M C -1.884 174.546 176.300 0.217 0.000 1.234 180 M CA -0.901 54.518 55.300 0.198 0.000 0.853 180 M CB 5.536 38.261 32.600 0.209 0.000 1.748 180 M HN -0.439 7.765 8.290 0.162 0.183 0.469 181 L N -3.265 118.036 121.223 0.130 0.000 2.409 181 L HA 0.486 4.765 4.340 -0.101 0.000 0.262 181 L C -2.041 174.856 176.870 0.044 0.000 0.992 181 L CA -1.228 53.630 54.840 0.029 0.000 0.817 181 L CB 4.951 47.032 42.059 0.036 0.000 1.350 181 L HN 0.225 8.535 8.230 0.133 0.000 0.411 182 c N 0.160 118.738 118.600 -0.037 0.000 2.456 182 c HA 1.046 5.906 4.570 0.132 -0.211 0.325 182 c C -1.282 172.828 174.090 0.034 0.000 1.217 182 c CA -1.352 55.008 56.329 0.053 0.000 1.687 182 c CB 2.499 45.033 42.510 0.039 0.000 2.270 182 c HN 0.851 8.988 8.230 -0.154 0.000 0.499 183 A N 2.509 125.391 122.820 0.103 0.000 2.455 183 A HA 1.098 5.546 4.320 -0.054 -0.160 0.300 183 A C -2.545 175.054 177.584 0.025 0.000 1.040 183 A CA -1.118 50.909 52.037 -0.017 0.000 0.697 183 A CB 3.432 22.302 19.000 -0.215 0.000 1.265 183 A HN 0.610 8.903 8.150 0.237 0.000 0.407 184 A N 1.521 124.290 122.820 -0.084 0.000 4.208 184 A HA 0.484 4.746 4.320 -0.096 0.000 0.243 184 A C -0.600 176.799 177.584 -0.308 0.000 0.946 184 A CA -0.579 51.335 52.037 -0.205 0.000 0.652 184 A CB 2.193 20.942 19.000 -0.419 0.000 1.617 184 A HN 0.655 8.740 8.150 -0.109 0.000 0.824 185 Q N -1.117 118.496 119.800 -0.312 0.000 2.068 185 Q HA -0.466 3.885 4.340 0.018 0.000 0.257 185 Q C -0.866 175.138 176.000 0.006 0.000 0.955 185 Q CA 0.880 56.627 55.803 -0.093 0.000 0.982 185 Q CB -2.039 26.689 28.738 -0.015 0.000 1.450 185 Q HN 0.576 8.679 8.270 -0.279 0.000 0.605 186 W N -8.221 113.071 121.300 -0.014 0.000 6.840 186 W HA -0.308 4.339 4.660 -0.022 0.000 0.413 186 W C -0.658 175.850 176.519 -0.018 0.000 1.605 186 W CA 0.312 57.644 57.345 -0.023 0.000 1.122 186 W CB -2.970 26.466 29.460 -0.040 0.000 2.811 186 W HN 0.065 7.695 8.180 -0.916 0.000 1.578 187 K N -3.564 116.877 120.400 0.068 0.000 2.424 187 K HA 0.183 4.548 4.320 0.075 0.000 0.198 187 K C -0.058 176.555 176.600 0.021 0.000 1.190 187 K CA 0.224 56.539 56.287 0.047 0.000 0.935 187 K CB 2.354 34.863 32.500 0.015 0.000 1.087 187 K HN -0.041 8.485 8.250 -0.020 -0.288 0.524 188 T N -0.857 113.695 114.554 -0.004 0.000 2.908 188 T HA 0.414 4.929 4.350 -0.008 -0.170 0.290 188 T C -2.322 172.383 174.700 0.008 0.000 1.034 188 T CA -1.279 60.813 62.100 -0.013 0.000 1.010 188 T CB 2.434 71.275 68.868 -0.044 0.000 1.068 188 T HN -0.754 7.592 8.240 -0.026 -0.121 0.481 189 D N 2.578 122.990 120.400 0.020 0.000 2.764 189 D HA 0.249 4.924 4.640 0.059 0.000 0.293 189 D C -1.919 174.413 176.300 0.053 0.000 1.287 189 D CA -0.928 53.105 54.000 0.054 0.000 0.768 189 D CB 2.648 43.499 40.800 0.085 0.000 1.288 189 D HN -0.216 8.158 8.370 0.006 0.000 0.426 190 S N -1.594 114.153 115.700 0.078 0.000 2.669 190 S HA 0.245 4.832 4.470 0.048 -0.088 0.270 190 S C -1.532 173.100 174.600 0.052 0.000 1.225 190 S CA -0.299 57.939 58.200 0.063 0.000 0.991 190 S CB 1.490 64.738 63.200 0.080 0.000 0.987 190 S HN 0.300 8.672 8.310 0.104 0.000 0.552 191 c N -1.678 116.956 118.600 0.056 0.000 3.293 191 c HA 0.222 4.839 4.570 0.077 0.000 0.362 191 c C -1.427 172.725 174.090 0.103 0.000 1.539 191 c CA -0.677 55.700 56.329 0.080 0.000 1.201 191 c CB 3.113 45.676 42.510 0.087 0.000 1.770 191 c HN 0.372 8.906 8.230 0.053 -0.273 0.440 192 Q N 1.960 121.845 119.800 0.142 0.000 2.283 192 Q HA -0.299 4.146 4.340 0.176 0.000 0.301 192 Q C 0.719 176.846 176.000 0.211 0.000 1.063 192 Q CA 2.298 58.217 55.803 0.194 0.000 0.952 192 Q CB 0.611 29.482 28.738 0.221 0.000 1.166 192 Q HN 0.640 8.993 8.270 0.137 0.000 0.381 193 G N 6.277 115.169 108.800 0.153 0.000 2.254 193 G HA2 -0.382 3.583 3.960 0.009 0.000 0.225 193 G HA3 -0.382 3.305 3.960 -0.454 0.000 0.225 193 G C 0.688 175.595 174.900 0.011 0.000 1.003 193 G CA 0.820 45.882 45.100 -0.065 0.000 0.622 193 G HN 0.739 9.129 8.290 0.167 0.000 0.507 194 D N 1.145 121.576 120.400 0.052 0.000 2.333 194 D HA 0.036 4.750 4.640 0.123 0.000 0.208 194 D C 0.226 176.582 176.300 0.093 0.000 0.984 194 D CA 1.015 55.067 54.000 0.086 0.000 0.873 194 D CB 0.299 41.136 40.800 0.062 0.000 0.935 194 D HN 0.204 8.516 8.370 0.066 0.098 0.521 195 S N -1.244 114.490 115.700 0.058 0.000 2.554 195 S HA -0.501 4.138 4.470 0.037 -0.146 0.290 195 S C 1.018 175.583 174.600 -0.058 0.000 1.309 195 S CA 3.332 61.536 58.200 0.006 0.000 1.047 195 S CB 0.136 63.312 63.200 -0.039 0.000 0.828 195 S HN -0.430 7.885 8.310 0.073 0.039 0.509 196 G N 3.779 112.544 108.800 -0.058 0.000 2.284 196 G HA2 -0.455 3.538 3.960 -0.057 0.000 0.247 196 G HA3 -0.455 3.582 3.960 -0.098 -0.136 0.247 196 G C -0.143 174.790 174.900 0.055 0.000 1.012 196 G CA 0.322 45.395 45.100 -0.046 0.000 0.618 196 G HN 0.640 8.909 8.290 -0.035 0.000 0.521 197 G N 0.843 109.727 108.800 0.140 0.000 2.588 197 G HA2 0.403 4.503 3.960 0.234 0.000 0.281 197 G HA3 0.403 4.603 3.960 0.401 0.000 0.281 197 G C -2.735 172.311 174.900 0.244 0.000 1.236 197 G CA -2.046 43.213 45.100 0.266 0.000 0.969 197 G HN -0.514 7.755 8.290 0.130 0.099 0.504 198 P HA 0.425 5.089 4.420 0.164 -0.146 0.284 198 P C -1.927 175.470 177.300 0.162 0.000 1.258 198 P CA -1.214 62.013 63.100 0.212 0.000 0.824 198 P CB 1.945 33.794 31.700 0.249 0.000 1.038 199 L N 3.252 124.517 121.223 0.070 0.000 2.345 199 L HA 0.592 5.055 4.340 -0.068 -0.164 0.274 199 L C -1.767 175.064 176.870 -0.065 0.000 0.999 199 L CA -0.963 53.831 54.840 -0.076 0.000 0.849 199 L CB 2.033 43.920 42.059 -0.288 0.000 1.220 199 L HN 0.130 8.398 8.230 0.063 0.000 0.422 200 V N 8.637 128.524 119.914 -0.045 0.000 2.459 200 V HA 0.839 5.121 4.120 -0.107 -0.226 0.295 200 V C -1.062 174.992 176.094 -0.068 0.000 1.029 200 V CA -1.419 60.842 62.300 -0.066 0.000 0.874 200 V CB 2.221 34.036 31.823 -0.013 0.000 0.985 200 V HN 0.742 8.919 8.190 -0.022 0.000 0.438 201 c N 5.245 123.794 118.600 -0.084 0.000 2.971 201 c HA 0.463 4.997 4.570 -0.059 0.000 0.310 201 c C -1.545 172.505 174.090 -0.065 0.000 1.285 201 c CA -1.506 54.782 56.329 -0.069 0.000 1.593 201 c CB 4.300 46.766 42.510 -0.073 0.000 2.076 201 c HN 0.649 8.818 8.230 -0.102 0.000 0.472 202 S N 1.141 116.810 115.700 -0.051 0.000 2.499 202 S HA 0.692 5.352 4.470 -0.051 -0.221 0.279 202 S C -0.799 173.774 174.600 -0.045 0.000 1.219 202 S CA -0.128 58.046 58.200 -0.045 0.000 1.062 202 S CB 0.562 63.743 63.200 -0.031 0.000 0.978 202 S HN 0.406 8.687 8.310 -0.048 0.000 0.489 203 L N 5.691 126.888 121.223 -0.044 0.000 2.438 203 L HA 0.366 4.687 4.340 -0.033 0.000 0.270 203 L C -0.645 176.207 176.870 -0.030 0.000 0.972 203 L CA -0.279 54.540 54.840 -0.035 0.000 0.831 203 L CB 2.668 44.706 42.059 -0.034 0.000 1.273 203 L HN 0.814 8.910 8.230 -0.049 0.105 0.405 204 Q N 4.910 124.696 119.800 -0.023 0.000 2.435 204 Q HA -0.364 3.966 4.340 -0.017 0.000 0.286 204 Q C -0.240 175.750 176.000 -0.018 0.000 1.229 204 Q CA 1.045 56.837 55.803 -0.018 0.000 0.884 204 Q CB -1.784 26.945 28.738 -0.015 0.000 1.245 204 Q HN 0.902 9.158 8.270 -0.024 0.000 0.488 205 G N -5.878 102.910 108.800 -0.020 0.000 2.176 205 G HA2 -0.457 3.495 3.960 -0.014 0.000 0.253 205 G HA3 -0.457 3.496 3.960 -0.012 0.000 0.253 205 G C -1.033 173.857 174.900 -0.018 0.000 0.979 205 G CA -0.194 44.897 45.100 -0.015 0.000 0.641 205 G HN 0.532 8.782 8.290 -0.023 0.026 0.530 206 R N -0.638 119.844 120.500 -0.029 0.000 2.854 206 R HA 0.339 4.661 4.340 -0.030 0.000 0.271 206 R C -1.523 174.737 176.300 -0.067 0.000 0.996 206 R CA -1.996 54.078 56.100 -0.043 0.000 0.961 206 R CB 2.559 32.828 30.300 -0.052 0.000 1.182 206 R HN 0.031 8.110 8.270 -0.032 0.172 0.479 207 M N 1.854 121.396 119.600 -0.097 0.000 2.105 207 M HA 0.359 4.925 4.480 -0.106 -0.149 0.350 207 M C -0.394 175.762 176.300 -0.240 0.000 1.308 207 M CA -1.810 53.398 55.300 -0.153 0.000 1.108 207 M CB -0.789 31.702 32.600 -0.180 0.000 1.622 207 M HN 0.728 8.966 8.290 -0.087 0.000 0.468 208 T N 5.716 120.154 114.554 -0.193 0.000 2.885 208 T HA 0.411 4.794 4.350 -0.212 -0.160 0.285 208 T C -1.439 173.149 174.700 -0.188 0.000 1.019 208 T CA -0.550 61.440 62.100 -0.183 0.000 1.010 208 T CB 2.384 71.189 68.868 -0.104 0.000 1.022 208 T HN 0.941 9.094 8.240 -0.146 0.000 0.466 209 L N 5.518 126.635 121.223 -0.176 0.000 2.385 209 L HA 0.179 4.431 4.340 -0.146 0.000 0.285 209 L C -0.540 176.294 176.870 -0.060 0.000 1.125 209 L CA -0.315 54.449 54.840 -0.127 0.000 0.890 209 L CB -0.319 41.680 42.059 -0.100 0.000 1.251 209 L HN 0.609 8.737 8.230 -0.170 0.000 0.445 210 T N 7.638 122.157 114.554 -0.058 0.000 2.976 210 T HA 0.073 4.418 4.350 -0.010 0.000 0.257 210 T C 0.124 174.824 174.700 -0.000 0.000 1.051 210 T CA 3.327 65.409 62.100 -0.031 0.000 1.141 210 T CB 0.975 69.807 68.868 -0.060 0.000 0.881 210 T HN 0.171 8.363 8.240 -0.080 0.000 0.461 211 G N -2.262 106.535 108.800 -0.006 0.000 2.695 211 G HA2 0.661 4.869 3.960 0.098 0.000 0.290 211 G HA3 0.661 4.661 3.960 0.066 0.000 0.290 211 G C -3.305 171.682 174.900 0.145 0.000 1.410 211 G CA -0.598 44.548 45.100 0.076 0.000 0.844 211 G HN -0.479 7.791 8.290 -0.033 0.000 0.478 212 I N -1.172 119.523 120.570 0.209 0.000 2.465 212 I HA 0.575 5.055 4.170 0.177 -0.205 0.291 212 I C -0.308 175.938 176.117 0.215 0.000 1.014 212 I CA -1.358 60.046 61.300 0.172 0.000 1.093 212 I CB 3.781 41.815 38.000 0.057 0.000 1.267 212 I HN -0.421 7.994 8.210 0.216 -0.075 0.431 213 V N 7.360 127.386 119.914 0.187 0.000 2.509 213 V HA -0.274 3.530 4.120 -0.527 0.000 0.297 213 V C -1.121 174.926 176.094 -0.079 0.000 1.014 213 V CA 2.302 64.552 62.300 -0.084 0.000 1.127 213 V CB -0.920 30.920 31.823 0.028 0.000 0.925 213 V HN 0.615 8.932 8.190 0.211 0.000 0.480 214 S N 7.485 123.076 115.700 -0.181 0.000 3.066 214 S HA 0.370 4.968 4.470 0.215 0.000 0.235 214 S C -1.434 173.321 174.600 0.258 0.000 0.995 214 S CA 0.994 59.261 58.200 0.111 0.000 0.835 214 S CB 2.321 65.623 63.200 0.169 0.000 0.814 214 S HN 0.101 8.103 8.310 -0.513 0.000 0.594 215 W N -3.754 117.480 121.300 -0.110 0.000 2.874 215 W HA 0.259 4.888 4.660 -0.052 0.000 0.403 215 W C -2.676 173.751 176.519 -0.154 0.000 1.144 215 W CA -1.003 56.281 57.345 -0.101 0.000 1.175 215 W CB 1.094 30.479 29.460 -0.126 0.000 1.483 215 W HN -0.399 7.523 8.180 -0.429 0.000 0.591 216 G N -3.286 105.603 108.800 0.149 0.000 2.355 216 G HA2 0.071 3.870 3.960 -0.267 0.000 0.296 216 G HA3 0.071 4.015 3.960 -0.026 0.000 0.296 216 G C -2.493 172.549 174.900 0.237 0.000 1.507 216 G CA 0.343 45.453 45.100 0.016 0.000 0.823 216 G HN -0.158 8.371 8.290 0.399 0.000 0.569 220 c N 0.914 119.560 118.600 0.077 0.000 2.551 220 c HA 0.138 4.762 4.570 0.089 0.000 0.332 220 c C -0.346 173.795 174.090 0.084 0.000 1.139 220 c CA -0.662 55.717 56.329 0.082 0.000 1.328 220 c CB 0.996 43.552 42.510 0.078 0.000 1.903 220 c HN 0.205 8.474 8.230 0.066 0.000 0.459 221 A N 3.821 126.708 122.820 0.110 0.000 2.791 221 A HA -0.392 4.049 4.320 0.202 0.000 0.292 221 A C -1.599 176.070 177.584 0.142 0.000 1.487 221 A CA 0.994 53.120 52.037 0.148 0.000 0.760 221 A CB -1.483 17.579 19.000 0.103 0.000 1.031 221 A HN 0.632 9.192 8.150 0.117 -0.340 0.503 222 L N -2.432 118.845 121.223 0.090 0.000 2.583 222 L HA -0.094 4.223 4.340 -0.038 0.000 0.165 222 L C 1.170 177.890 176.870 -0.250 0.000 1.560 222 L CA -0.293 54.517 54.840 -0.050 0.000 3.120 222 L CB 0.362 42.369 42.059 -0.087 0.000 2.974 222 L HN -0.517 7.762 8.230 0.104 0.013 0.955 223 D N -4.986 114.040 120.400 -2.290 0.000 3.171 223 D HA -0.361 2.972 4.640 -2.177 0.000 0.198 223 D C -1.127 174.353 176.300 -1.367 0.000 1.181 223 D CA 1.947 54.846 54.000 -1.834 0.000 0.695 223 D CB -1.535 38.571 40.800 -1.157 0.000 1.020 223 D HN 0.195 6.090 8.370 -4.126 0.000 0.396 224 K N -3.363 116.507 120.400 -0.883 0.000 2.687 224 K HA 0.538 4.344 4.320 -0.857 0.000 0.197 224 K C -2.518 174.096 176.600 0.024 0.000 1.049 224 K CA -3.828 52.181 56.287 -0.465 0.000 1.030 224 K CB 0.305 32.668 32.500 -0.227 0.000 1.261 224 K HN -0.706 6.949 8.250 -0.992 0.000 0.565 225 P HA -0.043 4.621 4.420 0.406 0.000 0.274 225 P C -1.006 176.431 177.300 0.229 0.000 1.260 225 P CA -0.302 62.995 63.100 0.328 0.000 0.793 225 P CB 1.046 32.936 31.700 0.317 0.000 1.048 226 G N -2.355 106.543 108.800 0.163 0.000 2.400 226 G HA2 0.525 4.409 3.960 -0.126 0.000 0.301 226 G HA3 0.525 4.505 3.960 0.034 0.000 0.301 226 G C -2.001 172.810 174.900 -0.148 0.000 1.154 226 G CA -0.961 44.122 45.100 -0.028 0.000 0.852 226 G HN -0.072 8.343 8.290 0.208 0.000 0.511 227 V N 2.828 122.355 119.914 -0.645 0.000 2.513 227 V HA 0.771 4.924 4.120 -0.239 -0.176 0.299 227 V C -1.116 174.550 176.094 -0.714 0.000 1.035 227 V CA -1.209 60.679 62.300 -0.686 0.000 0.889 227 V CB 2.178 33.044 31.823 -1.595 0.000 0.988 227 V HN 0.531 8.248 8.190 -0.787 0.000 0.440 228 Y N 4.477 124.667 120.300 -0.184 0.000 2.524 228 Y HA 0.631 5.297 4.550 -0.043 -0.142 0.344 228 Y C 0.336 176.236 175.900 0.000 0.000 1.012 228 Y CA -2.284 55.779 58.100 -0.062 0.000 1.068 228 Y CB 3.627 42.064 38.460 -0.038 0.000 1.249 228 Y HN 1.058 9.425 8.280 0.145 0.000 0.468 229 T N 3.663 118.306 114.554 0.148 0.000 2.884 229 T HA -0.018 4.419 4.350 0.144 0.000 0.298 229 T C -0.756 174.040 174.700 0.160 0.000 0.998 229 T CA 1.777 63.939 62.100 0.104 0.000 1.124 229 T CB 0.579 69.406 68.868 -0.069 0.000 0.931 229 T HN 0.367 8.689 8.240 0.136 0.000 0.531 230 R N 7.996 128.636 120.500 0.234 0.000 2.608 230 R HA 0.098 4.520 4.340 0.137 0.000 0.277 230 R C 1.003 177.493 176.300 0.318 0.000 1.341 230 R CA -0.717 55.495 56.100 0.187 0.000 1.199 230 R CB -0.482 29.829 30.300 0.019 0.000 1.156 230 R HN -0.084 8.369 8.270 0.305 0.000 0.558 231 V N 7.547 127.599 119.914 0.231 0.000 2.313 231 V HA -0.614 3.680 4.120 0.290 0.000 0.253 231 V C 1.415 177.645 176.094 0.226 0.000 1.070 231 V CA 4.167 66.608 62.300 0.234 0.000 1.057 231 V CB -0.196 31.692 31.823 0.108 0.000 0.653 231 V HN 0.080 8.363 8.190 0.155 0.000 0.450 232 S N -0.341 115.457 115.700 0.164 0.000 2.440 232 S HA -0.374 4.085 4.470 -0.019 0.000 0.240 232 S C 1.346 175.852 174.600 -0.158 0.000 1.014 232 S CA 3.456 61.689 58.200 0.056 0.000 0.980 232 S CB -0.209 63.074 63.200 0.138 0.000 0.775 232 S HN 0.297 8.688 8.310 0.163 0.016 0.499 233 H N 0.549 119.480 119.070 -0.232 0.000 2.539 233 H HA 0.058 4.070 4.556 -0.908 0.000 0.269 233 H C 0.033 175.013 175.328 -0.580 0.000 0.980 233 H CA 1.520 57.274 56.048 -0.489 0.000 1.152 233 H CB -0.007 29.583 29.762 -0.286 0.000 1.407 233 H HN -0.305 8.013 8.280 0.330 0.160 0.564 234 F N -3.323 116.633 119.950 0.011 0.000 2.661 234 F HA 0.093 4.701 4.527 0.135 0.000 0.306 234 F C 0.071 175.956 175.800 0.141 0.000 1.094 234 F CA 0.384 58.446 58.000 0.104 0.000 1.254 234 F CB 0.918 39.979 39.000 0.102 0.000 1.040 234 F HN -0.076 8.153 8.300 0.200 0.191 0.562 235 L N 2.219 123.504 121.223 0.104 0.000 2.043 235 L HA -0.281 4.124 4.340 0.108 0.000 0.212 235 L C -0.631 176.292 176.870 0.088 0.000 1.075 235 L CA 4.832 59.711 54.840 0.065 0.000 0.752 235 L CB -3.286 38.738 42.059 -0.059 0.000 0.891 235 L HN -0.133 8.018 8.230 -0.036 0.057 0.432 236 P HA -0.200 4.243 4.420 0.038 0.000 0.215 236 P C 1.695 179.094 177.300 0.165 0.000 1.153 236 P CA 3.149 66.305 63.100 0.095 0.000 0.853 236 P CB -0.527 31.231 31.700 0.097 0.000 0.788 237 W N -1.483 119.894 121.300 0.129 0.000 2.335 237 W HA -0.313 4.475 4.660 0.214 0.000 0.311 237 W C 1.424 178.066 176.519 0.204 0.000 1.213 237 W CA 4.017 61.502 57.345 0.232 0.000 1.274 237 W CB -0.145 29.562 29.460 0.412 0.000 1.148 237 W HN -0.883 7.559 8.180 0.436 0.000 0.498 238 I N -0.533 120.208 120.570 0.284 0.000 2.099 238 I HA -0.753 3.278 4.170 -0.231 0.000 0.239 238 I C 2.172 178.171 176.117 -0.198 0.000 1.066 238 I CA 4.777 66.061 61.300 -0.027 0.000 1.324 238 I CB -0.359 37.694 38.000 0.089 0.000 1.037 238 I HN 0.348 8.845 8.210 0.479 0.000 0.401 239 R N -1.161 119.271 120.500 -0.113 0.000 2.117 239 R HA -0.289 3.937 4.340 -0.190 0.000 0.243 239 R C 3.242 179.401 176.300 -0.235 0.000 1.143 239 R CA 3.197 59.202 56.100 -0.159 0.000 0.968 239 R CB -0.199 30.048 30.300 -0.089 0.000 0.863 239 R HN 0.260 8.515 8.270 -0.024 0.000 0.444 240 S N -2.088 113.447 115.700 -0.275 0.000 2.474 240 S HA -0.072 4.209 4.470 -0.315 0.000 0.235 240 S C 0.566 174.756 174.600 -0.684 0.000 0.997 240 S CA 2.624 60.559 58.200 -0.441 0.000 0.949 240 S CB 0.098 62.990 63.200 -0.513 0.000 0.766 240 S HN -0.261 7.906 8.310 -0.200 0.024 0.517 241 H N -1.981 116.785 119.070 -0.507 0.000 2.695 241 H HA 0.204 4.519 4.556 -0.401 0.000 0.267 241 H C 0.258 175.207 175.328 -0.630 0.000 0.973 241 H CA 0.724 56.449 56.048 -0.538 0.000 1.223 241 H CB 1.425 30.754 29.762 -0.721 0.000 1.442 241 H HN -0.380 7.487 8.280 -0.427 0.156 0.478 242 T N 0.000 114.144 114.554 -0.684 0.000 3.816 242 T HA 0.000 3.714 4.350 -1.059 0.000 0.228 242 T CA 0.000 61.558 62.100 -0.903 0.000 1.349 242 T CB 0.000 68.162 68.868 -1.177 0.000 0.612 242 T HN 0.000 7.863 8.240 -0.628 0.000 0.658