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 2jwx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGQPPAEEAE QPGALAREFL AAMEPEPAPA PAPEEWLDIL GNGLLRKKTL DATA SEQUENCE VPGPPGSSRP VKGQVVTVHL QTSLENGTRV QEEPELVFTL GDCDVIQALD DATA SEQUENCE LSVPLMDVGE TAMVTADSKY CYGPQGSRSP YIPPHAALCL EVTLKTAVDL DATA SEQUENCE EHHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.476 4.480 -0.007 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 G N 2.284 111.079 108.800 -0.008 0.000 2.315 2 G HA2 0.139 4.094 3.960 -0.008 0.000 0.197 2 G HA3 0.139 4.094 3.960 -0.008 0.000 0.197 2 G C -2.178 172.716 174.900 -0.010 0.000 2.750 2 G CA -0.730 44.365 45.100 -0.009 0.000 0.960 2 G HN 0.548 8.833 8.290 -0.008 0.000 0.557 3 Q N 2.638 122.432 119.800 -0.011 0.000 2.342 3 Q HA 0.314 4.645 4.340 -0.014 0.000 0.267 3 Q C -2.221 173.770 176.000 -0.014 0.000 1.038 3 Q CA -2.444 53.351 55.803 -0.013 0.000 0.832 3 Q CB 1.345 30.075 28.738 -0.013 0.000 1.323 3 Q HN -0.144 8.120 8.270 -0.010 0.000 0.448 4 P HA 0.167 4.578 4.420 -0.015 0.000 0.271 4 P C -2.320 174.969 177.300 -0.018 0.000 1.216 4 P CA -1.068 62.021 63.100 -0.018 0.000 0.776 4 P CB -0.272 31.414 31.700 -0.023 0.000 0.881 5 P HA -0.104 4.309 4.420 -0.013 0.000 0.266 5 P C -0.664 176.625 177.300 -0.017 0.000 1.215 5 P CA 0.326 63.418 63.100 -0.014 0.000 0.763 5 P CB -0.364 31.331 31.700 -0.009 0.000 0.806 6 A N 4.659 127.469 122.820 -0.018 0.000 1.940 6 A HA -0.288 4.021 4.320 -0.020 0.000 0.245 6 A C -1.270 176.294 177.584 -0.033 0.000 1.356 6 A CA 0.916 52.940 52.037 -0.022 0.000 0.699 6 A CB -0.648 18.341 19.000 -0.019 0.000 1.180 6 A HN 0.395 8.536 8.150 -0.015 0.000 0.272 7 E N -0.218 119.962 120.200 -0.033 0.000 2.446 7 E HA 0.174 4.492 4.350 -0.054 0.000 0.267 7 E C -1.472 175.105 176.600 -0.037 0.000 0.955 7 E CA -2.015 54.360 56.400 -0.042 0.000 0.842 7 E CB 2.245 31.921 29.700 -0.039 0.000 1.504 7 E HN -0.378 7.966 8.360 -0.027 0.000 0.438 8 E N -1.149 119.027 120.200 -0.041 0.000 8.073 8 E HA -0.382 3.995 4.350 -0.035 -0.047 0.466 8 E C -1.383 175.197 176.600 -0.033 0.000 0.782 8 E CA 0.417 56.797 56.400 -0.034 0.000 1.366 8 E CB 0.287 29.971 29.700 -0.025 0.000 0.986 8 E HN 0.112 8.533 8.360 -0.048 -0.090 0.263 9 A N 0.563 123.365 122.820 -0.029 0.000 2.791 9 A HA -0.233 4.073 4.320 -0.022 0.000 0.292 9 A C 0.037 177.603 177.584 -0.031 0.000 1.487 9 A CA 1.148 53.170 52.037 -0.025 0.000 0.760 9 A CB -1.073 17.916 19.000 -0.019 0.000 1.031 9 A HN 0.231 8.364 8.150 -0.027 0.000 0.503 10 E N -3.544 116.629 120.200 -0.044 0.000 2.017 10 E HA -0.295 4.014 4.350 -0.068 0.000 0.193 10 E C 0.508 177.082 176.600 -0.044 0.000 0.997 10 E CA 2.103 58.465 56.400 -0.064 0.000 0.804 10 E CB -0.019 29.622 29.700 -0.097 0.000 0.757 10 E HN 0.448 8.779 8.360 -0.045 0.002 0.448 11 Q N -2.470 117.312 119.800 -0.030 0.000 2.419 11 Q HA 0.239 4.577 4.340 -0.003 0.000 0.187 11 Q C -1.141 174.854 176.000 -0.007 0.000 0.686 11 Q CA -0.043 55.754 55.803 -0.010 0.000 0.897 11 Q CB -0.667 28.073 28.738 0.003 0.000 1.263 11 Q HN -0.116 8.134 8.270 -0.034 0.000 0.457 12 P HA 0.091 4.507 4.420 -0.006 0.000 0.220 12 P C -0.448 176.845 177.300 -0.012 0.000 1.154 12 P CA 0.487 63.581 63.100 -0.009 0.000 0.830 12 P CB 0.685 32.380 31.700 -0.010 0.000 0.803 13 G N -2.928 105.862 108.800 -0.017 0.000 2.337 13 G HA2 -0.233 3.715 3.960 -0.019 0.000 0.134 13 G HA3 -0.233 3.719 3.960 -0.013 0.000 0.134 13 G C -0.904 173.985 174.900 -0.018 0.000 1.052 13 G CA -0.236 44.854 45.100 -0.017 0.000 0.737 13 G HN -0.001 8.607 8.290 -0.021 -0.331 0.485 14 A N 0.555 123.362 122.820 -0.022 0.000 2.179 14 A HA 0.531 4.840 4.320 -0.017 0.000 0.224 14 A C -1.416 176.153 177.584 -0.024 0.000 1.759 14 A CA 0.269 52.294 52.037 -0.021 0.000 0.688 14 A CB 2.045 21.032 19.000 -0.022 0.000 1.342 14 A HN 0.513 9.213 8.150 -0.026 -0.566 0.543 15 L N -2.745 118.460 121.223 -0.030 0.000 3.096 15 L HA 0.079 4.400 4.340 -0.030 0.000 0.242 15 L C -1.182 175.663 176.870 -0.042 0.000 0.957 15 L CA 0.646 55.467 54.840 -0.032 0.000 1.141 15 L CB 1.519 43.563 42.059 -0.025 0.000 1.584 15 L HN -0.045 8.492 8.230 -0.035 -0.327 0.570 16 A N 4.162 126.952 122.820 -0.050 0.000 4.599 16 A HA -0.382 3.939 4.320 -0.071 -0.044 0.336 16 A C -0.102 177.427 177.584 -0.091 0.000 1.823 16 A CA 2.132 54.128 52.037 -0.067 0.000 0.766 16 A CB -1.290 17.676 19.000 -0.056 0.000 1.419 16 A HN 0.658 8.872 8.150 -0.046 -0.092 0.464 17 R N 0.573 121.024 120.500 -0.081 0.000 3.630 17 R HA -0.339 3.958 4.340 -0.072 0.000 0.547 17 R C 0.047 176.252 176.300 -0.159 0.000 0.241 17 R CA 1.178 57.224 56.100 -0.090 0.000 1.698 17 R CB -0.911 29.349 30.300 -0.066 0.000 0.916 17 R HN 0.175 8.406 8.270 -0.064 0.000 0.601 18 E N -3.536 116.561 120.200 -0.171 0.000 9.216 18 E HA -0.365 3.873 4.350 -0.187 0.000 0.459 18 E C -0.534 175.907 176.600 -0.265 0.000 1.406 18 E CA 0.349 56.562 56.400 -0.312 0.000 2.442 18 E CB 0.026 29.349 29.700 -0.630 0.000 1.033 18 E HN 0.216 8.509 8.360 -0.111 0.000 0.376 19 F N -5.342 114.603 119.950 -0.007 0.000 2.623 19 F HA -0.245 4.549 4.527 -0.009 -0.272 0.386 19 F C -0.254 175.540 175.800 -0.009 0.000 1.068 19 F CA 1.009 59.004 58.000 -0.008 0.000 1.265 19 F CB -0.343 38.653 39.000 -0.007 0.000 1.026 19 F HN 0.189 8.229 8.300 -0.434 0.000 0.568 20 L N 4.652 125.957 121.223 0.136 0.000 2.678 20 L HA 0.047 4.424 4.340 0.062 0.000 0.187 20 L C 0.001 176.913 176.870 0.071 0.000 1.073 20 L CA 0.151 55.031 54.840 0.067 0.000 0.883 20 L CB 1.478 43.544 42.059 0.011 0.000 1.501 20 L HN -0.088 8.228 8.230 0.144 0.000 0.488 21 A N -2.692 120.160 122.820 0.053 0.000 3.089 21 A HA 0.050 4.388 4.320 0.029 0.000 0.137 21 A C -2.168 175.426 177.584 0.017 0.000 1.386 21 A CA 0.785 52.839 52.037 0.027 0.000 1.843 21 A CB 1.232 20.238 19.000 0.009 0.000 1.765 21 A HN -0.246 7.936 8.150 0.054 0.000 0.779 22 A N 0.104 122.931 122.820 0.011 0.000 2.626 22 A HA 0.175 4.503 4.320 0.013 0.000 0.293 22 A C -1.489 176.098 177.584 0.005 0.000 1.111 22 A CA 0.373 52.414 52.037 0.007 0.000 0.874 22 A CB 0.654 19.652 19.000 -0.003 0.000 1.451 22 A HN -0.218 7.937 8.150 0.009 0.000 0.396 23 M N 3.085 122.690 119.600 0.007 0.000 2.530 23 M HA 0.234 4.714 4.480 0.000 0.000 0.307 23 M C -0.399 175.904 176.300 0.004 0.000 1.161 23 M CA -0.126 55.176 55.300 0.003 0.000 0.903 23 M CB 2.340 34.940 32.600 -0.001 0.000 1.711 23 M HN 0.279 8.577 8.290 0.013 0.000 0.451 24 E N 0.444 120.645 120.200 0.002 0.000 2.244 24 E HA 0.247 4.600 4.350 0.005 0.000 0.196 24 E C -1.157 175.443 176.600 0.001 0.000 0.939 24 E CA 0.888 57.290 56.400 0.003 0.000 0.884 24 E CB -0.379 29.323 29.700 0.003 0.000 0.850 24 E HN 0.340 8.700 8.360 -0.000 0.000 0.481 25 P HA -0.016 4.402 4.420 -0.003 0.000 0.238 25 P C -1.182 176.115 177.300 -0.006 0.000 1.729 25 P CA -0.012 63.086 63.100 -0.004 0.000 1.055 25 P CB -1.213 30.483 31.700 -0.006 0.000 1.980 26 E N 1.888 122.086 120.200 -0.004 0.000 2.243 26 E HA 0.355 4.700 4.350 -0.008 0.000 0.260 26 E C -1.159 175.438 176.600 -0.005 0.000 0.985 26 E CA -3.198 53.199 56.400 -0.005 0.000 0.858 26 E CB 0.150 29.851 29.700 0.001 0.000 1.210 26 E HN -0.114 8.187 8.360 -0.001 0.058 0.411 27 P HA -0.042 4.373 4.420 -0.008 0.000 0.291 27 P C -1.753 175.545 177.300 -0.004 0.000 1.287 27 P CA -0.597 62.499 63.100 -0.007 0.000 0.767 27 P CB 0.528 32.223 31.700 -0.009 0.000 1.290 28 A N -1.326 121.491 122.820 -0.004 0.000 2.404 28 A HA 0.164 4.482 4.320 -0.003 0.000 0.273 28 A C -1.982 175.601 177.584 -0.003 0.000 1.144 28 A CA -1.439 50.596 52.037 -0.004 0.000 0.806 28 A CB -0.505 18.493 19.000 -0.005 0.000 1.080 28 A HN 0.135 8.282 8.150 -0.006 0.000 0.509 29 P HA 0.126 4.545 4.420 -0.003 0.000 0.293 29 P C -1.504 175.792 177.300 -0.007 0.000 1.300 29 P CA -0.227 62.871 63.100 -0.003 0.000 0.792 29 P CB 0.361 32.060 31.700 -0.002 0.000 0.925 30 A N 3.065 125.879 122.820 -0.010 0.000 1.428 30 A HA 0.145 4.457 4.320 -0.014 0.000 0.209 30 A C -2.533 175.041 177.584 -0.017 0.000 1.887 30 A CA 0.859 52.888 52.037 -0.013 0.000 1.545 30 A CB -0.813 18.181 19.000 -0.010 0.000 1.456 30 A HN 0.326 8.470 8.150 -0.009 0.000 0.330 31 P HA -0.014 4.394 4.420 -0.020 0.000 0.271 31 P C -1.560 175.724 177.300 -0.027 0.000 1.380 31 P CA -0.183 62.906 63.100 -0.019 0.000 0.992 31 P CB -1.027 30.665 31.700 -0.013 0.000 1.230 32 A N 4.698 127.496 122.820 -0.036 0.000 2.316 32 A HA 0.402 4.691 4.320 -0.053 0.000 0.324 32 A C -1.622 175.924 177.584 -0.063 0.000 1.375 32 A CA -2.369 49.636 52.037 -0.054 0.000 0.882 32 A CB 0.615 19.578 19.000 -0.063 0.000 1.152 32 A HN -0.178 7.951 8.150 -0.034 0.000 0.512 33 P HA 0.172 4.558 4.420 -0.057 0.000 0.219 33 P C -1.714 175.526 177.300 -0.100 0.000 1.847 33 P CA -0.961 62.100 63.100 -0.065 0.000 1.059 33 P CB -1.305 30.369 31.700 -0.043 0.000 1.900 34 E N 0.510 120.626 120.200 -0.139 0.000 2.351 34 E HA -0.153 4.029 4.350 -0.280 0.000 0.266 34 E C -0.374 176.111 176.600 -0.192 0.000 1.031 34 E CA 0.692 56.952 56.400 -0.234 0.000 0.911 34 E CB 0.243 29.772 29.700 -0.286 0.000 0.986 34 E HN -0.209 8.033 8.360 -0.121 0.045 0.446 35 E N 5.055 125.134 120.200 -0.200 0.000 2.904 35 E HA -0.020 4.309 4.350 -0.034 0.000 0.162 35 E C -1.883 174.763 176.600 0.078 0.000 0.909 35 E CA -0.514 55.852 56.400 -0.056 0.000 1.368 35 E CB 0.730 30.431 29.700 0.003 0.000 1.007 35 E HN 0.348 8.566 8.360 -0.236 0.000 0.451 36 W N -3.599 117.694 121.300 -0.011 0.000 3.091 36 W HA -0.409 4.415 4.660 -0.017 -0.174 0.448 36 W C -1.179 175.328 176.519 -0.020 0.000 1.848 36 W CA -0.018 57.317 57.345 -0.016 0.000 0.462 36 W CB -1.517 27.933 29.460 -0.017 0.000 2.859 36 W HN -0.299 7.541 8.180 -0.567 0.000 0.422 37 L N 3.340 124.668 121.223 0.175 0.000 2.278 37 L HA 0.204 4.593 4.340 0.082 0.000 0.287 37 L C -1.007 175.928 176.870 0.107 0.000 1.072 37 L CA -1.075 53.826 54.840 0.101 0.000 0.819 37 L CB 1.214 43.300 42.059 0.045 0.000 1.176 37 L HN 0.241 8.554 8.230 0.137 0.000 0.435 38 D N 8.017 128.458 120.400 0.068 0.000 2.359 38 D HA 0.001 4.835 4.640 0.024 -0.180 0.250 38 D C -0.159 176.137 176.300 -0.006 0.000 1.264 38 D CA 0.607 54.621 54.000 0.023 0.000 0.911 38 D CB -0.260 40.542 40.800 0.004 0.000 1.056 38 D HN 0.229 8.638 8.370 0.064 0.000 0.499 39 I N 6.368 126.923 120.570 -0.025 0.000 2.127 39 I HA -0.453 3.707 4.170 -0.018 0.000 0.241 39 I C 1.219 177.303 176.117 -0.054 0.000 1.075 39 I CA 2.704 63.980 61.300 -0.040 0.000 1.334 39 I CB 0.369 38.331 38.000 -0.064 0.000 1.040 39 I HN 0.873 8.954 8.210 -0.024 0.115 0.405 40 L N -3.269 117.899 121.223 -0.092 0.000 2.585 40 L HA 0.140 4.456 4.340 -0.040 0.000 0.226 40 L C 0.664 177.510 176.870 -0.040 0.000 1.113 40 L CA -0.221 54.577 54.840 -0.069 0.000 0.876 40 L CB -0.062 41.934 42.059 -0.105 0.000 1.072 40 L HN -0.353 7.798 8.230 -0.132 0.000 0.468 41 G N -0.222 108.553 108.800 -0.041 0.000 2.187 41 G HA2 -0.408 3.575 3.960 -0.019 0.000 0.261 41 G HA3 -0.408 3.544 3.960 -0.012 0.000 0.261 41 G C 0.164 175.049 174.900 -0.025 0.000 1.000 41 G CA 0.849 45.935 45.100 -0.023 0.000 0.718 41 G HN -0.116 8.070 8.290 -0.048 0.075 0.519 42 N N -1.287 117.382 118.700 -0.052 0.000 2.424 42 N HA -0.049 4.689 4.740 -0.002 0.000 0.178 42 N C 0.753 176.241 175.510 -0.038 0.000 1.060 42 N CA -0.966 52.062 53.050 -0.036 0.000 0.901 42 N CB 0.331 38.784 38.487 -0.056 0.000 0.979 42 N HN -0.389 7.988 8.380 -0.084 -0.048 0.451 43 G N -0.352 108.408 108.800 -0.066 0.000 2.258 43 G HA2 -0.269 3.869 3.960 -0.061 0.000 0.233 43 G HA3 -0.269 3.667 3.960 -0.040 0.000 0.233 43 G C 0.044 174.886 174.900 -0.098 0.000 1.006 43 G CA 1.206 46.268 45.100 -0.064 0.000 0.620 43 G HN 0.348 9.050 8.290 -0.078 -0.459 0.511 44 L N -0.332 120.817 121.223 -0.123 0.000 2.307 44 L HA 0.135 4.427 4.340 -0.081 0.000 0.211 44 L C -1.222 175.505 176.870 -0.238 0.000 1.099 44 L CA 0.659 55.413 54.840 -0.143 0.000 0.816 44 L CB -0.306 41.692 42.059 -0.102 0.000 0.952 44 L HN -0.077 8.068 8.230 -0.129 0.008 0.455 45 L N -0.122 120.925 121.223 -0.293 0.000 2.318 45 L HA 0.475 4.802 4.340 -0.242 -0.133 0.277 45 L C -2.025 174.778 176.870 -0.111 0.000 1.008 45 L CA -1.595 53.082 54.840 -0.272 0.000 0.846 45 L CB -0.089 41.718 42.059 -0.422 0.000 1.220 45 L HN -0.703 7.330 8.230 -0.255 0.044 0.423 46 R N 4.104 124.591 120.500 -0.022 0.000 2.621 46 R HA 0.975 5.688 4.340 0.136 -0.291 0.284 46 R C -1.895 174.658 176.300 0.422 0.000 0.998 46 R CA -2.077 54.127 56.100 0.172 0.000 0.895 46 R CB 4.303 34.681 30.300 0.130 0.000 1.195 46 R HN 1.173 9.298 8.270 -0.052 0.115 0.450 47 K N 3.320 123.932 120.400 0.353 0.000 2.244 47 K HA 0.463 5.105 4.320 0.310 -0.136 0.260 47 K C -1.778 174.794 176.600 -0.046 0.000 0.951 47 K CA -1.556 54.859 56.287 0.214 0.000 0.826 47 K CB 3.683 36.229 32.500 0.076 0.000 1.108 47 K HN 0.347 8.748 8.250 0.252 0.000 0.433 48 K N 7.052 127.213 120.400 -0.397 0.000 2.307 48 K HA 0.420 4.387 4.320 -0.587 0.000 0.263 48 K C -1.527 174.871 176.600 -0.337 0.000 0.973 48 K CA -1.740 54.139 56.287 -0.679 0.000 0.846 48 K CB 2.665 34.345 32.500 -1.367 0.000 1.100 48 K HN 0.904 8.901 8.250 -0.235 0.112 0.438 49 T N 5.853 120.263 114.554 -0.241 0.000 2.961 49 T HA -0.076 4.205 4.350 -0.115 0.000 0.270 49 T C 0.196 174.804 174.700 -0.154 0.000 0.926 49 T CA 0.311 62.321 62.100 -0.149 0.000 1.112 49 T CB -1.428 67.378 68.868 -0.103 0.000 0.926 49 T HN 0.552 8.646 8.240 -0.243 0.000 0.612 50 L N 2.991 124.130 121.223 -0.140 0.000 2.027 50 L HA -0.141 4.121 4.340 -0.130 0.000 0.206 50 L C 0.477 177.303 176.870 -0.075 0.000 1.074 50 L CA 1.826 56.599 54.840 -0.111 0.000 0.745 50 L CB 0.061 42.069 42.059 -0.086 0.000 0.898 50 L HN -0.247 7.904 8.230 -0.133 0.000 0.433 51 V N -4.555 115.324 119.914 -0.060 0.000 2.483 51 V HA 0.451 4.548 4.120 -0.039 0.000 0.297 51 V C -2.633 173.439 176.094 -0.035 0.000 1.027 51 V CA -2.772 59.504 62.300 -0.040 0.000 0.855 51 V CB 2.356 34.162 31.823 -0.028 0.000 0.995 51 V HN -0.227 7.925 8.190 -0.062 0.000 0.424 52 P HA 0.251 4.657 4.420 -0.023 0.000 0.301 52 P C -0.931 176.365 177.300 -0.007 0.000 1.337 52 P CA -2.066 61.021 63.100 -0.021 0.000 0.889 52 P CB 1.921 33.606 31.700 -0.026 0.000 1.050 53 G N -0.197 108.604 108.800 0.002 0.000 2.484 53 G HA2 -0.137 3.828 3.960 0.009 0.000 0.235 53 G HA3 -0.137 3.834 3.960 0.019 0.000 0.235 53 G C -1.228 173.680 174.900 0.014 0.000 1.282 53 G CA -1.274 43.833 45.100 0.012 0.000 0.857 53 G HN -0.129 8.162 8.290 0.001 0.000 0.571 54 P HA 0.014 4.584 4.420 0.005 -0.147 0.258 54 P C -1.638 175.673 177.300 0.018 0.000 1.187 54 P CA -1.550 61.556 63.100 0.010 0.000 0.767 54 P CB -0.485 31.218 31.700 0.006 0.000 0.770 55 P HA -0.434 4.008 4.420 0.037 0.000 0.241 55 P C -0.218 177.102 177.300 0.033 0.000 1.093 55 P CA 1.628 64.743 63.100 0.026 0.000 0.843 55 P CB -1.170 30.537 31.700 0.012 0.000 0.760 56 G N 4.058 112.906 108.800 0.080 0.000 2.882 56 G HA2 -0.337 3.749 3.960 0.208 0.000 0.198 56 G HA3 -0.337 3.628 3.960 0.008 0.000 0.198 56 G C -0.536 174.453 174.900 0.147 0.000 1.977 56 G CA -0.064 45.099 45.100 0.106 0.000 1.541 56 G HN -0.385 8.076 8.290 0.096 -0.113 0.567 57 S N 0.453 116.195 115.700 0.071 0.000 4.157 57 S HA -0.383 4.308 4.470 0.038 -0.198 0.538 57 S C -0.905 173.758 174.600 0.105 0.000 1.717 57 S CA 2.239 60.480 58.200 0.067 0.000 4.089 57 S CB -0.278 62.958 63.200 0.060 0.000 1.082 57 S HN -0.006 8.325 8.310 0.035 0.000 0.457 58 S N 1.044 116.821 115.700 0.130 0.000 2.592 58 S HA 0.098 4.798 4.470 0.282 -0.062 0.275 58 S C -2.065 172.596 174.600 0.102 0.000 1.169 58 S CA 0.206 58.502 58.200 0.160 0.000 0.958 58 S CB 2.952 66.203 63.200 0.086 0.000 1.095 58 S HN 0.004 8.452 8.310 0.102 -0.077 0.471 59 R N 3.080 123.623 120.500 0.073 0.000 2.423 59 R HA 0.508 4.957 4.340 -0.073 -0.154 0.293 59 R C -1.985 174.239 176.300 -0.127 0.000 1.196 59 R CA -3.534 52.490 56.100 -0.127 0.000 1.262 59 R CB -0.365 29.667 30.300 -0.447 0.000 1.116 59 R HN 0.135 8.538 8.270 0.222 0.000 0.566 60 P HA 0.005 4.403 4.420 -0.037 0.000 0.265 60 P C -1.499 175.760 177.300 -0.068 0.000 1.193 60 P CA -0.478 62.589 63.100 -0.055 0.000 0.765 60 P CB 1.030 32.696 31.700 -0.058 0.000 0.823 61 V N -2.806 117.075 119.914 -0.054 0.000 2.686 61 V HA 0.121 4.207 4.120 -0.057 0.000 0.295 61 V C -0.444 175.637 176.094 -0.022 0.000 1.057 61 V CA -1.652 60.622 62.300 -0.043 0.000 1.012 61 V CB 1.109 32.915 31.823 -0.028 0.000 1.006 61 V HN -0.008 8.156 8.190 -0.042 0.000 0.477 62 K N 6.127 126.526 120.400 -0.002 0.000 2.264 62 K HA -0.287 4.061 4.320 0.031 -0.009 0.262 62 K C 0.674 177.297 176.600 0.037 0.000 1.247 62 K CA 1.790 58.094 56.287 0.028 0.000 1.248 62 K CB -1.884 30.643 32.500 0.045 0.000 0.825 62 K HN 0.589 8.834 8.250 -0.009 0.000 0.468 63 G N 1.027 109.831 108.800 0.007 0.000 2.935 63 G HA2 -0.191 3.764 3.960 -0.009 0.000 0.213 63 G HA3 -0.191 3.785 3.960 0.027 0.000 0.213 63 G C -0.896 173.962 174.900 -0.071 0.000 0.984 63 G CA -0.109 44.985 45.100 -0.009 0.000 0.790 63 G HN -0.644 7.570 8.290 -0.018 0.065 0.538 64 Q N 1.196 120.944 119.800 -0.086 0.000 2.279 64 Q HA 0.418 4.813 4.340 -0.099 -0.115 0.256 64 Q C 0.085 175.972 176.000 -0.189 0.000 0.937 64 Q CA -1.516 54.219 55.803 -0.114 0.000 0.933 64 Q CB 0.440 29.123 28.738 -0.092 0.000 1.189 64 Q HN 0.016 8.244 8.270 -0.071 0.000 0.417 65 V N 7.954 127.761 119.914 -0.178 0.000 2.450 65 V HA 0.038 4.214 4.120 -0.315 -0.245 0.281 65 V C -0.859 175.085 176.094 -0.249 0.000 1.019 65 V CA 0.961 63.124 62.300 -0.229 0.000 1.062 65 V CB 0.478 32.214 31.823 -0.145 0.000 0.979 65 V HN 0.693 8.801 8.190 -0.136 0.000 0.477 66 V N 5.106 124.768 119.914 -0.419 0.000 2.448 66 V HA 0.926 5.116 4.120 -0.189 -0.184 0.295 66 V C -0.525 175.429 176.094 -0.233 0.000 1.025 66 V CA -3.245 58.858 62.300 -0.328 0.000 0.859 66 V CB 1.831 33.429 31.823 -0.375 0.000 0.988 66 V HN 0.134 7.927 8.190 -0.662 0.000 0.431 67 T N 8.217 122.728 114.554 -0.072 0.000 2.727 67 T HA 0.078 4.603 4.350 0.063 -0.136 0.298 67 T C -0.747 174.003 174.700 0.083 0.000 0.942 67 T CA -0.354 61.762 62.100 0.027 0.000 0.997 67 T CB -0.452 68.431 68.868 0.024 0.000 0.917 67 T HN 0.012 8.212 8.240 -0.067 0.000 0.487 68 V N 1.406 121.426 119.914 0.176 0.000 2.417 68 V HA 0.828 5.253 4.120 0.149 -0.216 0.291 68 V C -0.658 175.574 176.094 0.230 0.000 1.024 68 V CA -3.451 58.968 62.300 0.198 0.000 0.861 68 V CB 1.771 33.748 31.823 0.256 0.000 0.985 68 V HN 0.924 9.138 8.190 0.242 0.122 0.436 69 H N 8.643 127.761 119.070 0.079 0.000 2.864 69 H HA 0.311 5.154 4.556 0.071 -0.244 0.281 69 H C -1.836 173.533 175.328 0.068 0.000 1.093 69 H CA -1.500 54.588 56.048 0.067 0.000 1.453 69 H CB 0.558 30.349 29.762 0.048 0.000 1.462 69 H HN 0.494 8.809 8.280 0.235 0.106 0.480 70 L N 8.086 129.508 121.223 0.333 0.000 2.349 70 L HA 0.877 5.502 4.340 0.030 -0.267 0.278 70 L C -2.504 174.450 176.870 0.140 0.000 0.996 70 L CA -2.120 52.803 54.840 0.138 0.000 0.825 70 L CB 3.412 45.550 42.059 0.132 0.000 1.243 70 L HN 0.905 9.414 8.230 0.466 0.000 0.412 71 Q N 6.508 126.320 119.800 0.021 0.000 2.381 71 Q HA 0.579 5.107 4.340 0.098 -0.130 0.263 71 Q C -0.566 175.464 176.000 0.049 0.000 1.030 71 Q CA -1.891 53.941 55.803 0.048 0.000 0.772 71 Q CB 1.498 30.241 28.738 0.010 0.000 1.232 71 Q HN 0.454 8.691 8.270 -0.055 0.000 0.476 72 T N 8.264 122.862 114.554 0.074 0.000 2.767 72 T HA 0.181 4.691 4.350 0.089 -0.106 0.288 72 T C -0.871 173.872 174.700 0.071 0.000 0.963 72 T CA 0.680 62.834 62.100 0.089 0.000 1.019 72 T CB 0.862 69.811 68.868 0.135 0.000 0.923 72 T HN 0.551 8.839 8.240 0.079 0.000 0.468 73 S N 7.119 122.862 115.700 0.071 0.000 2.593 73 S HA 0.385 5.013 4.470 0.045 -0.131 0.297 73 S C -1.551 173.085 174.600 0.060 0.000 1.112 73 S CA -0.401 57.833 58.200 0.056 0.000 1.043 73 S CB 2.247 65.478 63.200 0.052 0.000 1.054 73 S HN 1.057 9.289 8.310 0.080 0.126 0.516 74 L N 2.104 123.353 121.223 0.043 0.000 2.476 74 L HA 0.008 4.382 4.340 0.056 0.000 0.255 74 L C 0.975 177.862 176.870 0.029 0.000 1.218 74 L CA -0.845 54.018 54.840 0.039 0.000 0.819 74 L CB 1.273 43.346 42.059 0.023 0.000 1.119 74 L HN 0.837 8.955 8.230 0.033 0.131 0.485 75 E N 1.633 121.845 120.200 0.019 0.000 2.219 75 E HA -0.367 3.967 4.350 -0.014 0.007 0.198 75 E C 0.197 176.796 176.600 -0.001 0.000 0.998 75 E CA 2.603 59.001 56.400 -0.003 0.000 0.818 75 E CB -0.548 29.144 29.700 -0.012 0.000 0.741 75 E HN 0.181 8.557 8.360 0.027 0.000 0.477 76 N N -1.921 116.782 118.700 0.005 0.000 2.449 76 N HA -0.049 4.693 4.740 0.002 0.000 0.191 76 N C 0.101 175.619 175.510 0.014 0.000 1.161 76 N CA 0.094 53.148 53.050 0.006 0.000 0.863 76 N CB -0.319 38.169 38.487 0.003 0.000 0.980 76 N HN -0.485 7.867 8.380 0.008 0.033 0.458 77 G N -0.565 108.248 108.800 0.021 0.000 2.284 77 G HA2 -0.376 3.607 3.960 0.039 0.000 0.247 77 G HA3 -0.376 3.601 3.960 0.028 0.000 0.247 77 G C -0.731 174.185 174.900 0.028 0.000 1.012 77 G CA 0.508 45.625 45.100 0.029 0.000 0.618 77 G HN 0.209 8.290 8.290 0.021 0.221 0.521 78 T N 4.559 119.125 114.554 0.021 0.000 2.761 78 T HA -0.182 4.179 4.350 0.018 0.000 0.287 78 T C -0.231 174.482 174.700 0.021 0.000 0.931 78 T CA 0.844 62.954 62.100 0.018 0.000 1.164 78 T CB -0.375 68.499 68.868 0.010 0.000 0.876 78 T HN -0.208 7.933 8.240 0.017 0.110 0.534 79 R N 8.882 129.396 120.500 0.024 0.000 2.486 79 R HA -0.273 4.186 4.340 0.034 -0.098 0.303 79 R C 0.488 176.797 176.300 0.015 0.000 0.958 79 R CA 1.509 57.625 56.100 0.026 0.000 1.077 79 R CB -0.274 30.044 30.300 0.029 0.000 0.921 79 R HN 0.541 8.825 8.270 0.024 0.000 0.406 80 V N 2.443 122.362 119.914 0.010 0.000 3.660 80 V HA 0.139 4.251 4.120 -0.014 0.000 0.276 80 V C -1.062 175.016 176.094 -0.027 0.000 1.317 80 V CA 0.649 62.939 62.300 -0.017 0.000 1.097 80 V CB 0.781 32.580 31.823 -0.040 0.000 0.863 80 V HN 0.609 8.710 8.190 0.021 0.103 0.438 81 Q N -3.864 115.936 119.800 -0.001 0.000 2.666 81 Q HA 0.173 4.514 4.340 0.003 0.000 0.276 81 Q C -2.870 173.159 176.000 0.047 0.000 0.952 81 Q CA -0.573 55.234 55.803 0.007 0.000 0.850 81 Q CB 2.614 31.339 28.738 -0.022 0.000 1.512 81 Q HN -0.672 7.560 8.270 0.017 0.049 0.395 82 E N 2.475 122.711 120.200 0.061 0.000 2.283 82 E HA 0.270 4.832 4.350 0.132 -0.132 0.258 82 E C -1.650 175.016 176.600 0.109 0.000 0.893 82 E CA -1.010 55.457 56.400 0.112 0.000 0.798 82 E CB 2.447 32.222 29.700 0.125 0.000 1.242 82 E HN 0.421 8.807 8.360 0.043 0.000 0.414 83 E N 6.089 126.379 120.200 0.149 0.000 2.070 83 E HA 0.491 4.875 4.350 0.057 0.000 0.261 83 E C -2.180 174.483 176.600 0.104 0.000 0.926 83 E CA -3.339 53.127 56.400 0.110 0.000 0.760 83 E CB 0.396 30.164 29.700 0.114 0.000 1.133 83 E HN 0.978 9.344 8.360 0.187 0.106 0.420 84 P HA 0.138 3.667 4.420 -1.485 0.000 0.260 84 P C -1.241 175.906 177.300 -0.254 0.000 1.651 84 P CA -0.872 61.887 63.100 -0.567 0.000 1.139 84 P CB -1.037 30.385 31.700 -0.463 0.000 1.756 85 E N -3.993 116.153 120.200 -0.091 0.000 6.605 85 E HA -0.429 3.976 4.350 0.092 0.000 0.187 85 E C -2.155 174.486 176.600 0.068 0.000 1.061 85 E CA 0.412 56.826 56.400 0.023 0.000 1.499 85 E CB -1.135 28.554 29.700 -0.018 0.000 0.942 85 E HN 0.055 8.378 8.360 0.006 0.041 0.316 86 L N 3.209 124.515 121.223 0.140 0.000 2.277 86 L HA 0.416 4.838 4.340 0.137 0.000 0.284 86 L C -2.008 175.032 176.870 0.284 0.000 1.028 86 L CA -1.208 53.743 54.840 0.185 0.000 0.835 86 L CB 1.730 43.903 42.059 0.191 0.000 1.215 86 L HN 0.568 8.798 8.230 0.172 0.103 0.425 87 V N 9.001 129.044 119.914 0.214 0.000 2.472 87 V HA 1.030 5.523 4.120 0.087 -0.320 0.290 87 V C -1.121 175.128 176.094 0.258 0.000 1.037 87 V CA -2.562 59.829 62.300 0.152 0.000 0.908 87 V CB 2.434 34.276 31.823 0.032 0.000 0.985 87 V HN 0.118 8.401 8.190 0.156 0.000 0.454 88 F N 3.939 123.900 119.950 0.018 0.000 2.686 88 F HA 0.477 5.015 4.527 0.018 0.000 0.311 88 F C -2.100 173.705 175.800 0.008 0.000 1.128 88 F CA -2.025 55.986 58.000 0.018 0.000 0.946 88 F CB 2.133 41.149 39.000 0.028 0.000 1.336 88 F HN 0.225 8.260 8.300 -0.441 0.000 0.457 89 T N 3.584 118.200 114.554 0.103 0.000 2.775 89 T HA -0.073 4.201 4.350 -0.126 0.000 0.281 89 T C -0.646 174.103 174.700 0.081 0.000 0.908 89 T CA 0.190 62.288 62.100 -0.003 0.000 1.123 89 T CB -0.002 68.882 68.868 0.027 0.000 0.879 89 T HN 0.119 8.866 8.240 0.215 -0.379 0.547 90 L N 8.337 129.464 121.223 -0.161 0.000 2.540 90 L HA -0.498 3.899 4.340 0.095 0.000 0.276 90 L C 0.398 177.357 176.870 0.148 0.000 1.212 90 L CA 1.436 56.244 54.840 -0.053 0.000 0.893 90 L CB 0.094 42.026 42.059 -0.211 0.000 1.138 90 L HN 0.053 8.120 8.230 -0.272 0.000 0.491 91 G N 4.384 113.346 108.800 0.270 0.000 2.234 91 G HA2 -0.470 3.615 3.960 0.160 0.000 0.260 91 G HA3 -0.470 3.560 3.960 0.118 0.000 0.260 91 G C 0.008 174.996 174.900 0.147 0.000 0.987 91 G CA 1.069 46.268 45.100 0.166 0.000 0.625 91 G HN 0.065 8.811 8.290 0.475 -0.172 0.532 92 D N 0.911 121.419 120.400 0.181 0.000 2.352 92 D HA 0.022 4.749 4.640 0.145 0.000 0.236 92 D C -0.825 175.560 176.300 0.141 0.000 1.148 92 D CA -0.541 53.563 54.000 0.173 0.000 0.844 92 D CB -0.058 40.888 40.800 0.245 0.000 0.933 92 D HN -0.599 7.788 8.370 0.218 0.114 0.507 93 C N -3.371 115.997 119.300 0.114 0.000 4.365 93 C HA -0.194 4.508 4.460 0.020 -0.230 0.299 93 C C 0.124 175.146 174.990 0.052 0.000 1.409 93 C CA 0.120 59.169 59.018 0.051 0.000 2.007 93 C CB -1.750 26.004 27.740 0.023 0.000 1.264 93 C HN -0.139 8.105 8.230 0.130 0.064 0.777 94 D N -1.216 119.259 120.400 0.125 0.000 2.312 94 D HA -0.099 4.611 4.640 0.117 0.000 0.211 94 D C -0.103 176.198 176.300 0.002 0.000 0.964 94 D CA 1.893 55.977 54.000 0.140 0.000 0.877 94 D CB 0.997 41.990 40.800 0.323 0.000 0.924 94 D HN -0.122 8.610 8.370 0.208 -0.237 0.515 95 V N -5.906 113.912 119.914 -0.159 0.000 4.504 95 V HA 0.190 4.207 4.120 -0.172 0.000 0.298 95 V C -1.495 174.469 176.094 -0.217 0.000 1.446 95 V CA -2.730 59.401 62.300 -0.283 0.000 0.890 95 V CB 1.669 33.072 31.823 -0.699 0.000 1.281 95 V HN -0.508 7.947 8.190 -0.124 -0.340 0.461 96 I N -7.189 113.221 120.570 -0.266 0.000 2.519 96 I HA 0.074 4.099 4.170 -0.241 0.000 0.287 96 I C 0.728 176.739 176.117 -0.176 0.000 1.047 96 I CA -0.330 60.810 61.300 -0.267 0.000 1.381 96 I CB 1.445 39.177 38.000 -0.448 0.000 1.417 96 I HN -0.338 7.689 8.210 -0.304 0.000 0.540 97 Q N 7.112 126.852 119.800 -0.100 0.000 2.152 97 Q HA -0.423 3.925 4.340 0.014 0.000 0.206 97 Q C 1.482 177.516 176.000 0.057 0.000 0.985 97 Q CA 3.785 59.602 55.803 0.023 0.000 0.863 97 Q CB -0.620 28.186 28.738 0.114 0.000 0.904 97 Q HN 0.725 8.913 8.270 -0.136 0.000 0.422 98 A N -1.356 121.479 122.820 0.025 0.000 1.903 98 A HA -0.337 3.984 4.320 0.003 0.000 0.219 98 A C 1.910 179.487 177.584 -0.012 0.000 1.191 98 A CA 3.290 55.325 52.037 -0.003 0.000 0.638 98 A CB -0.555 18.422 19.000 -0.037 0.000 0.823 98 A HN 0.612 8.645 8.150 -0.007 0.114 0.451 99 L N -2.182 119.003 121.223 -0.063 0.000 2.209 99 L HA 0.192 4.542 4.340 0.018 0.000 0.207 99 L C 1.513 178.415 176.870 0.053 0.000 1.094 99 L CA 1.981 56.790 54.840 -0.051 0.000 0.790 99 L CB 0.194 42.112 42.059 -0.235 0.000 0.932 99 L HN 0.027 8.047 8.230 -0.118 0.140 0.447 100 D N -0.838 119.574 120.400 0.020 0.000 2.178 100 D HA -0.241 4.682 4.640 0.472 0.000 0.202 100 D C 1.524 177.924 176.300 0.166 0.000 0.974 100 D CA 3.828 57.942 54.000 0.189 0.000 0.841 100 D CB 0.625 41.495 40.800 0.116 0.000 0.953 100 D HN -0.370 7.841 8.370 -0.048 0.130 0.478 101 L N -3.986 117.293 121.223 0.094 0.000 2.354 101 L HA 0.039 4.418 4.340 0.065 0.000 0.212 101 L C 2.169 179.071 176.870 0.052 0.000 1.091 101 L CA 1.622 56.499 54.840 0.063 0.000 0.828 101 L CB 0.385 42.465 42.059 0.037 0.000 0.973 101 L HN -0.436 7.822 8.230 0.070 0.014 0.461 102 S N 0.333 116.070 115.700 0.062 0.000 2.387 102 S HA -0.299 4.192 4.470 0.036 0.000 0.226 102 S C 2.121 176.759 174.600 0.064 0.000 1.026 102 S CA 3.632 61.865 58.200 0.055 0.000 0.972 102 S CB -0.086 63.150 63.200 0.059 0.000 0.814 102 S HN -0.458 7.794 8.310 0.068 0.099 0.477 103 V N 3.655 123.633 119.914 0.108 0.000 2.255 103 V HA -0.181 3.990 4.120 0.083 0.000 0.247 103 V C 0.272 176.386 176.094 0.034 0.000 1.051 103 V CA 5.247 67.603 62.300 0.094 0.000 1.018 103 V CB -2.140 29.770 31.823 0.145 0.000 0.641 103 V HN -0.444 7.838 8.190 0.152 0.000 0.445 104 P HA -0.095 4.430 4.420 -0.045 -0.132 0.225 104 P C 0.370 177.644 177.300 -0.044 0.000 1.148 104 P CA 2.350 65.435 63.100 -0.024 0.000 0.779 104 P CB -0.267 31.423 31.700 -0.016 0.000 0.780 105 L N -4.537 116.675 121.223 -0.017 0.000 2.558 105 L HA 0.063 4.375 4.340 -0.046 0.000 0.225 105 L C -0.472 176.387 176.870 -0.018 0.000 1.128 105 L CA -0.374 54.452 54.840 -0.024 0.000 0.868 105 L CB -0.093 41.962 42.059 -0.006 0.000 1.006 105 L HN -0.672 7.425 8.230 0.008 0.137 0.454 106 M N -2.949 116.646 119.600 -0.008 0.000 2.644 106 M HA 0.392 4.983 4.480 -0.006 -0.116 0.316 106 M C -1.875 174.423 176.300 -0.003 0.000 1.200 106 M CA -1.195 54.104 55.300 -0.002 0.000 0.944 106 M CB 3.464 36.073 32.600 0.014 0.000 1.691 106 M HN -0.100 7.971 8.290 -0.001 0.219 0.471 107 D N 0.356 120.761 120.400 0.008 0.000 2.277 107 D HA 0.506 5.349 4.640 0.025 -0.189 0.250 107 D C 0.387 176.703 176.300 0.025 0.000 1.032 107 D CA -0.650 53.366 54.000 0.026 0.000 0.947 107 D CB 2.128 42.955 40.800 0.046 0.000 1.159 107 D HN 0.316 9.087 8.370 0.006 -0.397 0.460 108 V N 0.722 120.656 119.914 0.033 0.000 2.540 108 V HA -0.491 3.642 4.120 0.021 0.000 0.297 108 V C 0.661 176.770 176.094 0.024 0.000 1.024 108 V CA 2.179 64.495 62.300 0.026 0.000 1.105 108 V CB -0.648 31.192 31.823 0.028 0.000 0.938 108 V HN -0.111 8.098 8.190 0.048 0.009 0.482 109 G N 6.606 115.419 108.800 0.021 0.000 2.179 109 G HA2 -0.379 3.593 3.960 0.020 0.000 0.220 109 G HA3 -0.379 3.591 3.960 0.016 0.000 0.220 109 G C -0.979 173.929 174.900 0.013 0.000 0.990 109 G CA -0.323 44.788 45.100 0.018 0.000 0.646 109 G HN 0.529 8.833 8.290 0.023 0.000 0.517 110 E N 1.398 121.605 120.200 0.013 0.000 2.318 110 E HA 0.156 4.600 4.350 -0.003 -0.095 0.265 110 E C -1.416 175.185 176.600 0.001 0.000 1.069 110 E CA -0.800 55.602 56.400 0.003 0.000 0.893 110 E CB 1.993 31.694 29.700 0.002 0.000 1.076 110 E HN -0.488 7.826 8.360 0.017 0.056 0.414 111 T N 5.395 119.940 114.554 -0.014 0.000 2.906 111 T HA 0.780 5.376 4.350 -0.014 -0.254 0.302 111 T C -2.014 172.665 174.700 -0.035 0.000 1.002 111 T CA -0.691 61.396 62.100 -0.022 0.000 0.988 111 T CB 0.941 69.792 68.868 -0.029 0.000 0.972 111 T HN 0.697 8.811 8.240 -0.021 0.113 0.447 112 A N 7.794 130.600 122.820 -0.025 0.000 2.356 112 A HA 0.974 5.432 4.320 -0.074 -0.182 0.310 112 A C -2.586 174.995 177.584 -0.005 0.000 1.075 112 A CA -1.912 50.104 52.037 -0.035 0.000 0.746 112 A CB 3.748 22.738 19.000 -0.018 0.000 1.221 112 A HN 0.732 8.876 8.150 -0.011 0.000 0.443 113 M N 4.573 124.162 119.600 -0.019 0.000 2.108 113 M HA 0.233 4.908 4.480 0.095 -0.138 0.354 113 M C -1.977 174.473 176.300 0.251 0.000 1.229 113 M CA -1.655 53.702 55.300 0.095 0.000 1.081 113 M CB 1.682 34.352 32.600 0.117 0.000 1.606 113 M HN 0.245 8.472 8.290 -0.105 0.000 0.467 114 V N 9.528 129.600 119.914 0.262 0.000 2.350 114 V HA 0.756 5.349 4.120 0.465 -0.195 0.285 114 V C -0.527 175.685 176.094 0.195 0.000 1.014 114 V CA -1.862 60.611 62.300 0.288 0.000 0.831 114 V CB 1.888 33.795 31.823 0.140 0.000 1.000 114 V HN 0.962 9.121 8.190 0.182 0.140 0.433 115 T N 5.702 120.326 114.554 0.116 0.000 2.723 115 T HA 0.631 5.131 4.350 -0.061 -0.186 0.297 115 T C -1.161 173.476 174.700 -0.104 0.000 0.925 115 T CA -2.240 59.781 62.100 -0.132 0.000 1.030 115 T CB 0.018 68.569 68.868 -0.529 0.000 0.905 115 T HN 0.560 8.977 8.240 0.295 0.000 0.502 116 A N 6.048 128.836 122.820 -0.053 0.000 2.381 116 A HA 0.764 5.239 4.320 -0.119 -0.226 0.299 116 A C -1.639 175.954 177.584 0.015 0.000 1.049 116 A CA -2.409 49.597 52.037 -0.051 0.000 0.715 116 A CB 3.569 22.551 19.000 -0.031 0.000 1.222 116 A HN 0.574 8.599 8.150 -0.022 0.112 0.428 117 D N 4.636 125.074 120.400 0.064 0.000 2.406 117 D HA -0.155 4.537 4.640 0.088 0.000 0.234 117 D C 1.043 177.399 176.300 0.093 0.000 1.196 117 D CA 1.291 55.364 54.000 0.122 0.000 0.881 117 D CB 1.702 42.627 40.800 0.209 0.000 1.205 117 D HN -0.229 8.149 8.370 0.014 0.000 0.453 118 S N 3.530 119.267 115.700 0.062 0.000 2.419 118 S HA -0.328 4.161 4.470 0.031 0.000 0.233 118 S C 2.028 176.579 174.600 -0.081 0.000 1.016 118 S CA 3.211 61.432 58.200 0.036 0.000 0.974 118 S CB -0.058 63.210 63.200 0.114 0.000 0.786 118 S HN 0.572 8.857 8.310 0.090 0.079 0.492 119 K N 0.163 120.450 120.400 -0.190 0.000 2.281 119 K HA -0.253 3.880 4.320 -0.311 0.000 0.203 119 K C 1.054 177.380 176.600 -0.457 0.000 1.046 119 K CA 2.424 58.493 56.287 -0.363 0.000 0.938 119 K CB -0.353 31.824 32.500 -0.538 0.000 0.737 119 K HN 0.082 8.612 8.250 -0.187 -0.393 0.458 120 Y N -3.799 116.402 120.300 -0.164 0.000 2.458 120 Y HA 0.164 4.628 4.550 -0.144 0.000 0.256 120 Y C -0.645 175.109 175.900 -0.244 0.000 1.159 120 Y CA 0.855 58.859 58.100 -0.160 0.000 1.261 120 Y CB 1.026 39.417 38.460 -0.116 0.000 1.119 120 Y HN -0.332 7.799 8.280 0.060 0.185 0.524 121 C N -1.126 118.035 119.300 -0.231 0.000 3.120 121 C HA 0.060 4.116 4.460 -0.674 0.000 0.222 121 C C -1.078 173.398 174.990 -0.857 0.000 2.428 121 C CA 0.950 59.568 59.018 -0.667 0.000 1.422 121 C CB 3.260 30.632 27.740 -0.614 0.000 1.236 121 C HN 0.063 8.008 8.230 -0.164 0.186 0.746 122 Y N -3.897 116.423 120.300 0.034 0.000 2.779 122 Y HA 0.049 4.636 4.550 0.019 -0.026 0.251 122 Y C 1.060 177.055 175.900 0.160 0.000 1.145 122 Y CA -1.026 57.118 58.100 0.074 0.000 1.201 122 Y CB -0.184 38.351 38.460 0.124 0.000 1.281 122 Y HN -0.701 7.477 8.280 -0.043 0.076 0.563 123 G N 2.754 111.642 108.800 0.147 0.000 2.552 123 G HA2 -0.178 3.903 3.960 0.202 0.000 0.216 123 G HA3 -0.178 3.775 3.960 -0.010 0.000 0.216 123 G C -1.528 173.465 174.900 0.156 0.000 1.240 123 G CA 3.059 48.237 45.100 0.130 0.000 0.796 123 G HN 0.843 8.990 8.290 0.021 0.155 0.568 124 P HA 0.067 4.508 4.420 0.034 0.000 0.257 124 P C -0.915 176.363 177.300 -0.037 0.000 1.325 124 P CA 0.774 63.872 63.100 -0.004 0.000 0.850 124 P CB -0.312 31.350 31.700 -0.063 0.000 1.324 125 Q N -3.316 116.475 119.800 -0.016 0.000 2.580 125 Q HA 0.088 4.383 4.340 -0.073 0.000 0.239 125 Q C 0.036 175.977 176.000 -0.099 0.000 0.873 125 Q CA -0.032 55.744 55.803 -0.044 0.000 0.951 125 Q CB 2.115 30.837 28.738 -0.026 0.000 1.172 125 Q HN -0.208 7.946 8.270 0.070 0.157 0.616 126 G N 0.961 109.744 108.800 -0.029 0.000 2.728 126 G HA2 -0.336 3.723 3.960 0.082 0.000 0.686 126 G HA3 -0.336 3.260 3.960 -0.608 0.000 0.686 126 G C -1.631 173.348 174.900 0.132 0.000 1.337 126 G CA -0.363 44.635 45.100 -0.170 0.000 0.861 126 G HN -0.280 7.950 8.290 0.175 0.165 0.597 127 S N 2.018 117.684 115.700 -0.057 0.000 2.693 127 S HA 0.205 4.559 4.470 -0.193 0.000 0.276 127 S C 0.735 175.248 174.600 -0.144 0.000 1.192 127 S CA -1.641 56.331 58.200 -0.380 0.000 0.994 127 S CB 1.334 63.946 63.200 -0.980 0.000 1.012 127 S HN -0.131 8.186 8.310 0.013 0.000 0.550 128 R N 3.070 123.504 120.500 -0.109 0.000 2.073 128 R HA -0.144 4.181 4.340 -0.026 0.000 0.234 128 R C 0.637 176.905 176.300 -0.054 0.000 1.134 128 R CA 2.381 58.453 56.100 -0.046 0.000 0.952 128 R CB -0.192 30.100 30.300 -0.013 0.000 0.850 128 R HN 0.553 8.739 8.270 -0.139 0.000 0.433 129 S N -0.716 114.938 115.700 -0.077 0.000 2.438 129 S HA 0.190 4.640 4.470 -0.033 0.000 0.220 129 S C -1.456 173.115 174.600 -0.049 0.000 1.045 129 S CA -0.250 57.919 58.200 -0.052 0.000 0.940 129 S CB -0.428 62.746 63.200 -0.044 0.000 0.863 129 S HN -0.128 8.111 8.310 -0.117 0.000 0.539 130 P HA 0.176 4.592 4.420 -0.007 0.000 0.285 130 P C -2.189 175.118 177.300 0.012 0.000 1.285 130 P CA -0.978 62.098 63.100 -0.040 0.000 0.854 130 P CB 0.793 32.449 31.700 -0.073 0.000 1.180 131 Y N 0.464 120.709 120.300 -0.091 0.000 2.385 131 Y HA -0.029 4.557 4.550 -0.094 -0.092 0.341 131 Y C -1.861 174.004 175.900 -0.058 0.000 0.965 131 Y CA -2.453 55.605 58.100 -0.069 0.000 1.180 131 Y CB 0.774 39.219 38.460 -0.025 0.000 1.139 131 Y HN -0.078 8.282 8.280 0.132 0.000 0.502 132 I N 8.146 128.857 120.570 0.235 0.000 2.436 132 I HA 0.070 4.222 4.170 -0.030 0.000 0.289 132 I C -1.984 174.090 176.117 -0.071 0.000 1.083 132 I CA -4.503 56.826 61.300 0.048 0.000 1.372 132 I CB -0.509 37.573 38.000 0.136 0.000 1.408 132 I HN 0.025 8.488 8.210 0.422 0.000 0.516 133 P HA 0.010 4.213 4.420 -0.361 0.000 0.252 133 P C -2.503 174.748 177.300 -0.081 0.000 1.147 133 P CA -0.698 62.279 63.100 -0.205 0.000 0.779 133 P CB -0.353 31.285 31.700 -0.104 0.000 0.733 134 P HA -0.045 4.447 4.420 0.119 0.000 0.264 134 P C -0.295 177.089 177.300 0.139 0.000 1.193 134 P CA 0.329 63.466 63.100 0.061 0.000 0.763 134 P CB 0.512 32.265 31.700 0.088 0.000 0.810 135 H N -4.957 114.135 119.070 0.037 0.000 3.636 135 H HA -0.428 4.471 4.556 0.037 -0.321 0.179 135 H C -0.955 174.388 175.328 0.025 0.000 0.968 135 H CA 0.832 56.896 56.048 0.027 0.000 1.220 135 H CB -0.736 29.032 29.762 0.010 0.000 1.023 135 H HN 0.352 8.669 8.280 0.060 0.000 0.366 136 A N -1.746 121.157 122.820 0.139 0.000 2.491 136 A HA -0.076 4.421 4.320 0.073 -0.133 0.261 136 A C -1.135 176.506 177.584 0.096 0.000 1.101 136 A CA 0.072 52.164 52.037 0.091 0.000 0.772 136 A CB 0.527 19.565 19.000 0.063 0.000 1.043 136 A HN -0.216 7.829 8.150 0.120 0.176 0.501 137 A N 5.719 128.579 122.820 0.067 0.000 2.396 137 A HA 0.003 4.361 4.320 0.065 0.000 0.279 137 A C -0.868 176.738 177.584 0.037 0.000 1.165 137 A CA -0.467 51.596 52.037 0.044 0.000 0.824 137 A CB 0.390 19.390 19.000 -0.000 0.000 1.100 137 A HN 0.660 9.242 8.150 0.049 -0.402 0.516 138 L N 3.047 124.306 121.223 0.060 0.000 2.466 138 L HA 0.230 4.736 4.340 0.091 -0.111 0.257 138 L C -0.159 176.735 176.870 0.040 0.000 1.189 138 L CA -0.586 54.302 54.840 0.081 0.000 0.813 138 L CB 1.652 43.791 42.059 0.135 0.000 1.118 138 L HN 0.526 8.719 8.230 0.064 0.076 0.471 139 C N -0.358 118.980 119.300 0.064 0.000 2.654 139 C HA 0.358 4.975 4.460 0.073 -0.113 0.315 139 C C -1.167 173.882 174.990 0.100 0.000 1.054 139 C CA -1.001 58.063 59.018 0.078 0.000 1.419 139 C CB 0.206 27.990 27.740 0.073 0.000 1.889 139 C HN 0.953 9.137 8.230 0.082 0.095 0.447 140 L N 0.941 122.226 121.223 0.104 0.000 2.305 140 L HA 0.691 5.227 4.340 0.082 -0.146 0.284 140 L C -1.247 175.670 176.870 0.078 0.000 1.013 140 L CA -1.614 53.279 54.840 0.089 0.000 0.819 140 L CB 1.691 43.802 42.059 0.087 0.000 1.227 140 L HN 1.033 9.227 8.230 0.106 0.099 0.417 141 E N 5.108 125.335 120.200 0.045 0.000 2.089 141 E HA 0.774 5.387 4.350 0.031 -0.244 0.284 141 E C -0.485 176.104 176.600 -0.018 0.000 1.023 141 E CA -1.527 54.880 56.400 0.011 0.000 0.819 141 E CB 1.288 30.977 29.700 -0.017 0.000 1.076 141 E HN -0.017 8.365 8.360 0.037 0.000 0.396 142 V N 2.421 122.342 119.914 0.011 0.000 2.612 142 V HA 0.758 5.085 4.120 0.035 -0.186 0.301 142 V C -0.925 175.182 176.094 0.021 0.000 1.046 142 V CA -2.858 59.462 62.300 0.034 0.000 0.946 142 V CB 2.018 33.889 31.823 0.080 0.000 1.003 142 V HN 0.828 9.032 8.190 0.023 0.000 0.459 143 T N 6.176 120.759 114.554 0.049 0.000 2.842 143 T HA 0.431 4.975 4.350 0.028 -0.178 0.308 143 T C -0.911 173.838 174.700 0.082 0.000 1.041 143 T CA -0.448 61.685 62.100 0.056 0.000 0.964 143 T CB 0.845 69.762 68.868 0.082 0.000 0.972 143 T HN 0.091 8.361 8.240 0.088 0.023 0.460 144 L N 8.272 129.529 121.223 0.057 0.000 2.278 144 L HA 0.279 4.798 4.340 0.060 -0.143 0.287 144 L C -0.478 176.416 176.870 0.039 0.000 1.072 144 L CA -0.536 54.334 54.840 0.049 0.000 0.819 144 L CB 0.772 42.852 42.059 0.034 0.000 1.176 144 L HN -0.009 8.247 8.230 0.042 0.000 0.435 145 K N 4.221 124.644 120.400 0.037 0.000 2.399 145 K HA 0.246 4.583 4.320 0.028 0.000 0.196 145 K C 0.030 176.637 176.600 0.011 0.000 1.103 145 K CA -0.142 56.163 56.287 0.029 0.000 0.986 145 K CB 1.605 34.127 32.500 0.037 0.000 0.952 145 K HN 0.272 8.546 8.250 0.041 0.000 0.541 146 T N 1.894 116.448 114.554 -0.001 0.000 3.041 146 T HA 0.113 4.456 4.350 -0.013 0.000 0.321 146 T C -2.480 172.193 174.700 -0.045 0.000 1.184 146 T CA 0.220 62.309 62.100 -0.019 0.000 1.050 146 T CB 3.168 72.024 68.868 -0.021 0.000 1.159 146 T HN -0.712 7.529 8.240 0.002 0.000 0.469 147 A N 4.783 127.575 122.820 -0.046 0.000 2.429 147 A HA 0.596 5.054 4.320 -0.105 -0.201 0.289 147 A C -2.211 175.340 177.584 -0.055 0.000 1.043 147 A CA -0.856 51.141 52.037 -0.067 0.000 0.722 147 A CB 2.648 21.617 19.000 -0.052 0.000 1.243 147 A HN 0.128 8.260 8.150 -0.030 0.000 0.415 148 V N -2.323 117.548 119.914 -0.072 0.000 3.012 148 V HA 0.297 4.391 4.120 -0.043 0.000 0.307 148 V C -1.782 174.271 176.094 -0.070 0.000 1.166 148 V CA -1.833 60.432 62.300 -0.058 0.000 0.974 148 V CB 4.029 35.821 31.823 -0.051 0.000 1.040 148 V HN -0.003 8.128 8.190 -0.098 0.000 0.428 149 D N 4.265 124.629 120.400 -0.060 0.000 2.412 149 D HA -0.111 4.534 4.640 -0.067 -0.046 0.257 149 D C -0.770 175.482 176.300 -0.082 0.000 1.217 149 D CA 1.914 55.873 54.000 -0.069 0.000 0.897 149 D CB 0.465 41.224 40.800 -0.069 0.000 1.132 149 D HN 0.204 8.544 8.370 -0.050 0.000 0.493 150 L N 6.305 127.471 121.223 -0.095 0.000 3.447 150 L HA 0.167 4.453 4.340 -0.090 0.000 0.353 150 L C -1.587 175.187 176.870 -0.160 0.000 1.338 150 L CA 0.133 54.909 54.840 -0.107 0.000 0.899 150 L CB 0.921 42.920 42.059 -0.100 0.000 1.332 150 L HN -0.125 8.047 8.230 -0.096 0.000 0.608 151 E N -0.983 119.129 120.200 -0.147 0.000 2.766 151 E HA -0.012 4.145 4.350 -0.320 0.000 0.261 151 E C 0.374 176.809 176.600 -0.275 0.000 1.427 151 E CA -0.063 56.208 56.400 -0.215 0.000 1.085 151 E CB 0.653 30.323 29.700 -0.050 0.000 1.074 151 E HN -0.369 7.930 8.360 -0.103 0.000 0.651 152 H N 0.302 119.339 119.070 -0.055 0.000 2.799 152 H HA 0.081 4.623 4.556 -0.024 0.000 0.225 152 H C -0.885 174.336 175.328 -0.178 0.000 1.904 152 H CA -0.776 55.228 56.048 -0.073 0.000 1.344 152 H CB -2.193 27.555 29.762 -0.023 0.000 1.744 152 H HN 0.265 8.470 8.280 -0.125 0.000 0.542 153 H N 2.030 121.024 119.070 -0.127 0.000 2.899 153 H HA -0.111 4.407 4.556 -0.260 -0.118 0.303 153 H C -0.828 174.534 175.328 0.056 0.000 1.042 153 H CA 0.510 56.489 56.048 -0.114 0.000 1.479 153 H CB 0.178 29.900 29.762 -0.066 0.000 1.493 153 H HN -0.296 7.981 8.280 0.077 0.049 0.534 154 H N 6.236 125.032 119.070 -0.456 0.000 2.602 154 H HA 0.087 4.504 4.556 -0.231 0.000 0.222 154 H C -1.331 173.863 175.328 -0.224 0.000 0.886 154 H CA 0.282 56.170 56.048 -0.267 0.000 1.008 154 H CB 2.004 31.721 29.762 -0.076 0.000 1.380 154 H HN 0.614 8.586 8.280 -0.318 0.117 0.417 155 H N -1.859 116.987 119.070 -0.372 0.000 3.289 155 H HA 0.083 4.470 4.556 -0.281 0.000 0.330 155 H C -0.705 174.640 175.328 0.028 0.000 1.187 155 H CA 0.628 56.523 56.048 -0.255 0.000 1.601 155 H CB 0.998 30.574 29.762 -0.309 0.000 1.997 155 H HN -0.456 7.751 8.280 -0.120 0.000 0.489 156 H N 5.025 123.918 119.070 -0.294 0.000 5.008 156 H HA -0.474 4.059 4.556 -0.039 0.000 0.066 156 H C -0.645 174.770 175.328 0.144 0.000 0.566 156 H CA 1.456 57.452 56.048 -0.087 0.000 1.018 156 H CB -0.704 28.961 29.762 -0.162 0.000 0.468 156 H HN 0.540 8.718 8.280 -0.170 0.000 0.767 157 H N 0.000 119.107 119.070 0.062 0.000 2.539 157 H HA 0.000 4.595 4.556 0.065 0.000 0.296 157 H CA 0.000 56.099 56.048 0.085 0.000 1.023 157 H CB 0.000 29.779 29.762 0.029 0.000 1.292 157 H HN 0.000 8.335 8.280 0.225 0.080 0.496