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 2csp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVEF STLPAGPPAP PQDVTVQAGV TPATIRVSWR PPVLTPTGLS DATA SEQUENCE NGANVTGYGV YAKGQRVAEV IFPTADSTAV ELVRLRSLEA KGVTVRTLSA DATA SEQUENCE QGESVDSAVA AVPPELLVPP TPHPSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.943 3.960 -0.028 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 2 S N 6.372 122.069 115.700 -0.005 0.000 3.355 2 S HA -0.099 4.373 4.470 0.004 0.000 0.293 2 S C 0.208 174.809 174.600 0.001 0.000 1.197 2 S CA 0.711 58.911 58.200 0.000 0.000 1.117 2 S CB 0.073 63.272 63.200 -0.001 0.000 1.587 2 S HN 0.209 8.515 8.310 -0.007 0.000 0.536 3 S N 1.704 117.407 115.700 0.005 0.000 3.682 3 S HA -0.258 4.218 4.470 0.010 0.000 0.354 3 S C -0.455 174.146 174.600 0.002 0.000 1.034 3 S CA 0.623 58.827 58.200 0.006 0.000 1.084 3 S CB -0.798 62.405 63.200 0.005 0.000 0.903 3 S HN 0.327 8.621 8.310 0.008 0.021 0.470 4 G N 0.729 109.528 108.800 -0.002 0.000 2.726 4 G HA2 0.014 3.971 3.960 -0.005 0.000 0.221 4 G HA3 0.014 3.967 3.960 -0.011 0.000 0.221 4 G C -0.481 174.415 174.900 -0.006 0.000 1.327 4 G CA 0.581 45.677 45.100 -0.006 0.000 0.884 4 G HN -0.049 8.240 8.290 -0.003 0.000 0.581 5 S N -1.279 114.414 115.700 -0.012 0.000 2.622 5 S HA 0.150 4.619 4.470 -0.002 0.000 0.275 5 S C -1.438 173.145 174.600 -0.027 0.000 1.112 5 S CA -0.241 57.951 58.200 -0.012 0.000 0.837 5 S CB 0.453 63.645 63.200 -0.013 0.000 1.082 5 S HN -0.234 8.065 8.310 -0.018 0.000 0.456 6 S N 2.058 117.745 115.700 -0.021 0.000 2.656 6 S HA 0.575 4.991 4.470 -0.089 0.000 0.273 6 S C -0.699 173.888 174.600 -0.022 0.000 1.168 6 S CA -0.177 57.995 58.200 -0.048 0.000 0.817 6 S CB 2.185 65.362 63.200 -0.038 0.000 1.146 6 S HN 0.017 8.324 8.310 -0.004 0.000 0.475 7 G N -0.911 107.866 108.800 -0.037 0.000 4.264 7 G HA2 -0.082 3.900 3.960 0.036 0.000 0.204 7 G HA3 -0.082 3.874 3.960 -0.006 0.000 0.204 7 G C -1.928 172.979 174.900 0.012 0.000 1.003 7 G CA 0.234 45.336 45.100 0.004 0.000 0.998 7 G HN -0.185 8.043 8.290 -0.104 0.000 0.361 8 V N 2.298 122.183 119.914 -0.048 0.000 2.699 8 V HA -0.216 3.900 4.120 -0.006 0.000 0.296 8 V C -0.677 175.458 176.094 0.068 0.000 1.030 8 V CA 1.162 63.443 62.300 -0.033 0.000 1.219 8 V CB 0.312 32.071 31.823 -0.106 0.000 0.848 8 V HN -0.367 7.772 8.190 -0.085 0.000 0.468 9 E N 6.889 127.152 120.200 0.106 0.000 2.868 9 E HA -0.252 4.215 4.350 0.195 0.000 0.246 9 E C -0.888 175.878 176.600 0.276 0.000 0.962 9 E CA 1.316 57.817 56.400 0.168 0.000 0.955 9 E CB -0.381 29.374 29.700 0.091 0.000 0.903 9 E HN 0.094 8.493 8.360 0.064 0.000 0.524 10 F N 3.211 123.159 119.950 -0.002 0.000 2.639 10 F HA 0.222 4.747 4.527 -0.002 0.000 0.326 10 F C -1.593 174.206 175.800 -0.003 0.000 1.150 10 F CA -2.338 55.661 58.000 -0.002 0.000 1.057 10 F CB 1.306 40.305 39.000 -0.003 0.000 1.300 10 F HN -0.477 8.091 8.300 0.446 0.000 0.486 11 S N 7.099 122.630 115.700 -0.282 0.000 2.601 11 S HA 0.264 4.399 4.470 -0.558 0.000 0.312 11 S C -0.815 173.607 174.600 -0.298 0.000 1.107 11 S CA -0.383 57.597 58.200 -0.367 0.000 1.129 11 S CB 0.635 63.731 63.200 -0.173 0.000 0.982 11 S HN 0.101 8.363 8.310 -0.079 0.000 0.469 12 T N 2.842 117.148 114.554 -0.414 0.000 2.912 12 T HA 0.225 4.502 4.350 -0.121 0.000 0.326 12 T C -0.568 174.038 174.700 -0.156 0.000 1.080 12 T CA -0.218 61.763 62.100 -0.199 0.000 1.000 12 T CB 0.114 68.923 68.868 -0.098 0.000 1.008 12 T HN 0.173 8.001 8.240 -0.688 0.000 0.473 13 L N 7.107 128.268 121.223 -0.105 0.000 2.395 13 L HA 0.325 4.611 4.340 -0.089 0.000 0.269 13 L C -1.216 175.624 176.870 -0.049 0.000 1.133 13 L CA -1.858 52.936 54.840 -0.077 0.000 0.812 13 L CB -0.231 41.790 42.059 -0.062 0.000 1.125 13 L HN 0.087 8.262 8.230 -0.092 0.000 0.452 14 P HA 0.086 4.494 4.420 -0.020 0.000 0.271 14 P C -1.671 175.615 177.300 -0.023 0.000 1.216 14 P CA -0.213 62.872 63.100 -0.025 0.000 0.771 14 P CB 0.323 32.010 31.700 -0.022 0.000 0.864 15 A N 1.714 124.522 122.820 -0.019 0.000 2.374 15 A HA 0.191 4.498 4.320 -0.022 0.000 0.317 15 A C -0.719 176.853 177.584 -0.019 0.000 1.094 15 A CA -0.779 51.246 52.037 -0.020 0.000 0.765 15 A CB 1.914 20.903 19.000 -0.019 0.000 1.268 15 A HN -0.121 8.020 8.150 -0.016 0.000 0.438 16 G N 0.434 109.220 108.800 -0.022 0.000 2.907 16 G HA2 -0.285 3.715 3.960 -0.025 0.000 0.242 16 G HA3 -0.285 3.660 3.960 -0.025 0.000 0.242 16 G C -1.756 173.132 174.900 -0.020 0.000 1.448 16 G CA -0.694 44.392 45.100 -0.023 0.000 0.911 16 G HN 0.206 8.445 8.290 -0.023 0.037 0.553 17 P HA 0.219 4.622 4.420 -0.028 0.000 0.271 17 P C -2.513 174.772 177.300 -0.025 0.000 1.218 17 P CA -1.543 61.542 63.100 -0.026 0.000 0.780 17 P CB -0.028 31.655 31.700 -0.028 0.000 0.901 18 P HA -0.093 4.311 4.420 -0.026 0.000 0.271 18 P C -0.744 176.548 177.300 -0.014 0.000 1.216 18 P CA -0.778 62.304 63.100 -0.029 0.000 0.771 18 P CB 0.545 32.214 31.700 -0.051 0.000 0.864 19 A N 3.468 126.287 122.820 -0.002 0.000 2.561 19 A HA -0.061 4.260 4.320 0.001 0.000 0.251 19 A C -1.157 176.444 177.584 0.028 0.000 1.062 19 A CA -0.919 51.124 52.037 0.010 0.000 0.761 19 A CB -0.588 18.422 19.000 0.017 0.000 0.986 19 A HN -0.201 7.946 8.150 -0.005 0.000 0.510 20 P HA 0.532 4.966 4.420 0.025 0.000 0.272 20 P C -1.931 175.369 177.300 -0.001 0.000 1.223 20 P CA -2.471 60.632 63.100 0.005 0.000 0.784 20 P CB -0.430 31.255 31.700 -0.025 0.000 0.923 21 P HA 0.083 4.603 4.420 -0.006 -0.104 0.274 21 P C -1.644 175.626 177.300 -0.051 0.000 1.260 21 P CA -0.530 62.506 63.100 -0.106 0.000 0.793 21 P CB 2.256 33.651 31.700 -0.508 0.000 1.048 22 Q N -3.540 116.272 119.800 0.021 0.000 2.693 22 Q HA 0.091 4.441 4.340 0.016 0.000 0.306 22 Q C -1.636 174.415 176.000 0.085 0.000 0.969 22 Q CA -0.648 55.178 55.803 0.038 0.000 0.757 22 Q CB 4.587 33.344 28.738 0.032 0.000 1.494 22 Q HN -0.507 7.806 8.270 0.071 0.000 0.459 23 D N -2.591 117.846 120.400 0.063 0.000 2.870 23 D HA -0.362 4.306 4.640 0.047 0.000 0.228 23 D C -1.038 175.320 176.300 0.095 0.000 1.147 23 D CA 1.225 55.264 54.000 0.066 0.000 0.757 23 D CB -0.915 39.920 40.800 0.058 0.000 1.091 23 D HN 0.402 8.798 8.370 0.043 0.000 0.429 24 V N -2.609 117.369 119.914 0.107 0.000 2.673 24 V HA 0.146 4.634 4.120 0.235 -0.227 0.303 24 V C 0.215 176.368 176.094 0.098 0.000 1.046 24 V CA 1.151 63.537 62.300 0.143 0.000 1.126 24 V CB 0.604 32.491 31.823 0.106 0.000 0.934 24 V HN -0.404 7.812 8.190 0.078 0.021 0.487 25 T N 4.918 119.534 114.554 0.103 0.000 2.802 25 T HA 0.238 4.621 4.350 0.055 0.000 0.311 25 T C -2.434 172.300 174.700 0.057 0.000 1.405 25 T CA -1.198 60.938 62.100 0.061 0.000 1.016 25 T CB 2.812 71.701 68.868 0.035 0.000 1.352 25 T HN 0.538 8.865 8.240 0.145 0.000 0.498 26 V N 4.943 124.880 119.914 0.039 0.000 2.326 26 V HA 0.390 4.737 4.120 0.036 -0.206 0.281 26 V C -0.313 175.790 176.094 0.014 0.000 1.015 26 V CA -1.220 61.099 62.300 0.032 0.000 0.823 26 V CB 0.053 31.897 31.823 0.035 0.000 1.009 26 V HN 0.408 8.619 8.190 0.034 0.000 0.436 27 Q N 8.428 128.229 119.800 0.002 0.000 1.994 27 Q HA -0.112 4.225 4.340 -0.004 0.000 0.197 27 Q C -0.447 175.550 176.000 -0.004 0.000 0.981 27 Q CA 0.191 55.989 55.803 -0.007 0.000 0.838 27 Q CB 0.904 29.630 28.738 -0.021 0.000 0.904 27 Q HN 0.319 8.588 8.270 -0.002 0.000 0.460 28 A N -3.243 119.572 122.820 -0.008 0.000 2.580 28 A HA 0.109 4.429 4.320 -0.000 0.000 0.301 28 A C -2.192 175.387 177.584 -0.009 0.000 1.054 28 A CA -0.108 51.926 52.037 -0.005 0.000 0.751 28 A CB 2.362 21.358 19.000 -0.007 0.000 1.275 28 A HN -0.325 7.816 8.150 -0.014 0.000 0.403 29 G N -0.300 108.498 108.800 -0.003 0.000 2.377 29 G HA2 0.296 4.251 3.960 -0.008 0.000 0.299 29 G HA3 0.296 4.334 3.960 0.000 -0.078 0.299 29 G C 0.464 175.360 174.900 -0.007 0.000 1.150 29 G CA -1.141 43.956 45.100 -0.005 0.000 0.847 29 G HN -0.356 7.934 8.290 0.000 0.000 0.501 30 V N 1.726 121.634 119.914 -0.010 0.000 2.495 30 V HA -0.283 3.830 4.120 -0.013 0.000 0.260 30 V C 0.395 176.485 176.094 -0.007 0.000 1.097 30 V CA 2.294 64.587 62.300 -0.011 0.000 1.105 30 V CB -0.370 31.445 31.823 -0.013 0.000 0.678 30 V HN 0.369 8.552 8.190 -0.012 0.000 0.469 31 T N -4.750 109.802 114.554 -0.004 0.000 2.924 31 T HA 0.460 4.808 4.350 -0.003 0.000 0.291 31 T C -1.475 173.225 174.700 -0.000 0.000 1.045 31 T CA -3.217 58.882 62.100 -0.002 0.000 1.015 31 T CB 0.939 69.806 68.868 -0.001 0.000 1.103 31 T HN -0.570 7.613 8.240 -0.004 0.055 0.496 32 P HA -0.051 4.370 4.420 0.003 0.000 0.234 32 P C -1.083 176.219 177.300 0.004 0.000 1.167 32 P CA 1.282 64.384 63.100 0.003 0.000 0.763 32 P CB 0.033 31.735 31.700 0.003 0.000 0.835 33 A N -3.954 118.868 122.820 0.003 0.000 2.465 33 A HA 0.281 4.604 4.320 0.005 0.000 0.255 33 A C -1.269 176.318 177.584 0.005 0.000 1.274 33 A CA -0.421 51.618 52.037 0.004 0.000 0.920 33 A CB 0.793 19.795 19.000 0.003 0.000 1.033 33 A HN -0.015 8.052 8.150 0.002 0.085 0.516 34 T N -4.992 109.566 114.554 0.006 0.000 2.812 34 T HA 1.003 5.559 4.350 0.010 -0.200 0.294 34 T C -1.464 173.242 174.700 0.009 0.000 1.159 34 T CA -2.370 59.734 62.100 0.008 0.000 1.008 34 T CB 3.135 72.007 68.868 0.006 0.000 1.289 34 T HN -0.468 7.605 8.240 0.004 0.169 0.514 35 I N -6.817 113.762 120.570 0.014 0.000 3.264 35 I HA 0.457 4.729 4.170 0.009 -0.097 0.315 35 I C -2.629 173.498 176.117 0.016 0.000 1.154 35 I CA -2.195 59.115 61.300 0.016 0.000 0.962 35 I CB 3.702 41.717 38.000 0.023 0.000 1.265 35 I HN 0.518 8.738 8.210 0.018 0.000 0.463 36 R N 1.335 121.842 120.500 0.010 0.000 2.352 36 R HA 0.529 5.064 4.340 -0.000 -0.195 0.304 36 R C -0.592 175.712 176.300 0.007 0.000 1.104 36 R CA -1.013 55.084 56.100 -0.005 0.000 0.991 36 R CB 1.338 31.618 30.300 -0.034 0.000 1.140 36 R HN 0.286 8.562 8.270 0.010 0.000 0.540 37 V N 9.589 129.540 119.914 0.061 0.000 2.352 37 V HA 0.345 4.755 4.120 0.121 -0.217 0.253 37 V C -0.673 175.456 176.094 0.058 0.000 1.083 37 V CA 0.439 62.831 62.300 0.152 0.000 0.993 37 V CB -0.578 31.439 31.823 0.323 0.000 1.111 37 V HN 0.496 8.735 8.190 0.080 0.000 0.490 38 S N 8.758 124.441 115.700 -0.027 0.000 2.562 38 S HA 0.585 4.932 4.470 -0.519 -0.188 0.275 38 S C -0.931 173.667 174.600 -0.004 0.000 1.281 38 S CA 0.325 58.404 58.200 -0.203 0.000 1.045 38 S CB 1.047 64.160 63.200 -0.145 0.000 0.962 38 S HN 0.507 8.825 8.310 0.014 0.000 0.503 39 W N 0.533 121.785 121.300 -0.081 0.000 2.961 39 W HA 0.500 5.354 4.660 -0.072 -0.237 0.368 39 W C -2.170 174.289 176.519 -0.101 0.000 1.213 39 W CA -1.572 55.712 57.345 -0.103 0.000 1.173 39 W CB 1.853 31.214 29.460 -0.165 0.000 1.487 39 W HN 0.683 8.262 8.180 -0.784 0.132 0.585 40 R N 0.057 120.719 120.500 0.270 0.000 2.320 40 R HA 0.484 4.870 4.340 0.077 0.000 0.319 40 R C -1.745 174.687 176.300 0.221 0.000 0.969 40 R CA -3.242 52.953 56.100 0.158 0.000 0.857 40 R CB 0.866 31.218 30.300 0.086 0.000 1.160 40 R HN 0.691 9.039 8.270 0.299 0.102 0.491 41 P HA 0.246 4.829 4.420 0.272 0.000 0.271 41 P C -1.781 175.612 177.300 0.155 0.000 1.220 41 P CA -1.593 61.656 63.100 0.248 0.000 0.768 41 P CB -0.165 31.709 31.700 0.289 0.000 0.848 42 P HA -0.002 4.459 4.420 0.068 0.000 0.271 42 P C -0.164 177.176 177.300 0.066 0.000 1.216 42 P CA -0.561 62.590 63.100 0.085 0.000 0.776 42 P CB 0.280 32.023 31.700 0.072 0.000 0.881 43 V N 2.552 122.492 119.914 0.042 0.000 2.752 43 V HA -0.218 3.918 4.120 0.027 0.000 0.306 43 V C 0.332 176.437 176.094 0.018 0.000 1.099 43 V CA 1.162 63.478 62.300 0.027 0.000 1.240 43 V CB 0.339 32.173 31.823 0.018 0.000 0.887 43 V HN 0.092 8.306 8.190 0.039 0.000 0.499 44 L N 6.387 127.615 121.223 0.007 0.000 2.322 44 L HA 0.267 4.704 4.340 -0.004 -0.100 0.281 44 L C 0.322 177.187 176.870 -0.008 0.000 1.014 44 L CA -1.522 53.314 54.840 -0.005 0.000 0.815 44 L CB 1.841 43.888 42.059 -0.020 0.000 1.247 44 L HN -0.102 8.131 8.230 0.006 0.000 0.421 45 T N 1.344 115.892 114.554 -0.009 0.000 2.836 45 T HA -0.142 4.205 4.350 -0.006 0.000 0.343 45 T C 0.447 175.142 174.700 -0.009 0.000 1.081 45 T CA 0.154 62.249 62.100 -0.009 0.000 1.126 45 T CB -0.567 68.295 68.868 -0.011 0.000 1.060 45 T HN 0.701 8.853 8.240 -0.010 0.081 0.536 46 P HA 0.096 4.514 4.420 -0.004 0.000 0.259 46 P C -1.013 176.284 177.300 -0.006 0.000 1.307 46 P CA 1.304 64.401 63.100 -0.005 0.000 0.768 46 P CB -0.387 31.311 31.700 -0.003 0.000 1.199 47 T N -8.378 106.171 114.554 -0.009 0.000 2.986 47 T HA 0.062 4.409 4.350 -0.006 0.000 0.264 47 T C 0.355 175.047 174.700 -0.013 0.000 0.964 47 T CA -0.939 61.155 62.100 -0.009 0.000 0.895 47 T CB 1.229 70.091 68.868 -0.010 0.000 1.163 47 T HN -0.626 7.458 8.240 -0.010 0.149 0.517 48 G N 2.156 110.946 108.800 -0.017 0.000 2.919 48 G HA2 -0.297 3.645 3.960 -0.031 0.000 0.225 48 G HA3 -0.297 3.649 3.960 -0.023 0.000 0.225 48 G C -2.562 172.319 174.900 -0.031 0.000 1.117 48 G CA 0.040 45.125 45.100 -0.026 0.000 1.033 48 G HN -0.459 7.704 8.290 -0.016 0.118 0.532 49 L N -2.884 118.321 121.223 -0.030 0.000 2.549 49 L HA 0.483 4.957 4.340 -0.040 -0.158 0.259 49 L C -1.348 175.506 176.870 -0.027 0.000 0.934 49 L CA -0.878 53.943 54.840 -0.031 0.000 0.865 49 L CB 3.252 45.296 42.059 -0.025 0.000 1.352 49 L HN -0.580 7.635 8.230 -0.025 0.000 0.410 50 S N 4.026 119.707 115.700 -0.031 0.000 2.303 50 S HA -0.101 4.363 4.470 -0.010 0.000 0.207 50 S C 0.425 175.017 174.600 -0.013 0.000 1.025 50 S CA 2.481 60.670 58.200 -0.018 0.000 0.953 50 S CB 0.531 63.718 63.200 -0.021 0.000 0.932 50 S HN -0.108 8.178 8.310 -0.041 0.000 0.472 51 N N -0.306 118.383 118.700 -0.018 0.000 2.338 51 N HA 0.131 4.864 4.740 -0.012 0.000 0.251 51 N C -0.376 175.123 175.510 -0.019 0.000 1.199 51 N CA -0.576 52.464 53.050 -0.015 0.000 0.879 51 N CB -0.089 38.389 38.487 -0.014 0.000 1.159 51 N HN -0.049 8.317 8.380 -0.024 0.000 0.514 52 G N -3.188 105.599 108.800 -0.021 0.000 2.231 52 G HA2 -0.244 3.703 3.960 -0.021 0.000 0.206 52 G HA3 -0.244 3.703 3.960 -0.022 0.000 0.206 52 G C -1.387 173.498 174.900 -0.025 0.000 0.996 52 G CA -0.226 44.861 45.100 -0.022 0.000 0.645 52 G HN -0.072 8.133 8.290 -0.022 0.072 0.498 53 A N -0.941 121.862 122.820 -0.029 0.000 2.299 53 A HA 0.438 4.968 4.320 -0.028 -0.226 0.332 53 A C -1.864 175.696 177.584 -0.040 0.000 1.131 53 A CA -1.793 50.224 52.037 -0.033 0.000 0.844 53 A CB 2.512 21.491 19.000 -0.036 0.000 1.251 53 A HN -0.407 7.661 8.150 -0.030 0.064 0.486 54 N N 0.314 118.990 118.700 -0.040 0.000 2.521 54 N HA 0.126 4.839 4.740 -0.045 0.000 0.236 54 N C -0.573 174.897 175.510 -0.066 0.000 1.067 54 N CA -0.245 52.778 53.050 -0.045 0.000 0.939 54 N CB 0.154 38.622 38.487 -0.032 0.000 1.201 54 N HN 0.073 8.557 8.380 -0.034 -0.124 0.511 55 V N 4.381 124.239 119.914 -0.092 0.000 2.446 55 V HA -0.180 4.022 4.120 -0.153 -0.174 0.276 55 V C 0.403 176.412 176.094 -0.143 0.000 1.030 55 V CA 1.253 63.463 62.300 -0.150 0.000 1.033 55 V CB -0.216 31.483 31.823 -0.208 0.000 0.993 55 V HN -0.106 8.035 8.190 -0.083 0.000 0.477 56 T N 3.972 118.450 114.554 -0.126 0.000 3.022 56 T HA 0.063 4.381 4.350 -0.053 0.000 0.250 56 T C -0.268 174.391 174.700 -0.068 0.000 1.060 56 T CA -0.172 61.886 62.100 -0.070 0.000 1.013 56 T CB 1.293 70.144 68.868 -0.028 0.000 0.982 56 T HN 0.400 8.562 8.240 -0.130 0.000 0.508 57 G N 0.087 108.780 108.800 -0.178 0.000 2.323 57 G HA2 0.137 4.197 3.960 -0.119 0.000 0.291 57 G HA3 0.137 4.259 3.960 0.019 -0.151 0.291 57 G C -3.107 171.585 174.900 -0.347 0.000 1.278 57 G CA 0.336 45.347 45.100 -0.148 0.000 0.860 57 G HN -0.718 7.420 8.290 -0.252 0.000 0.504 58 Y N -1.627 118.734 120.300 0.102 0.000 2.659 58 Y HA 0.825 5.567 4.550 -0.040 -0.215 0.333 58 Y C -0.351 175.556 175.900 0.012 0.000 1.064 58 Y CA -2.227 55.874 58.100 0.002 0.000 1.141 58 Y CB 4.658 43.051 38.460 -0.111 0.000 1.316 58 Y HN 0.717 9.069 8.280 0.287 0.100 0.509 59 G N -1.973 106.920 108.800 0.155 0.000 2.740 59 G HA2 0.413 4.503 3.960 0.032 0.000 0.296 59 G HA3 0.413 4.464 3.960 0.152 0.000 0.296 59 G C -2.534 172.385 174.900 0.030 0.000 1.439 59 G CA -0.320 44.830 45.100 0.083 0.000 1.066 59 G HN 0.309 8.685 8.290 0.144 0.000 0.527 60 V N 4.990 124.829 119.914 -0.125 0.000 2.481 60 V HA 0.898 5.288 4.120 0.028 -0.253 0.286 60 V C -0.867 175.049 176.094 -0.297 0.000 1.042 60 V CA -2.346 59.904 62.300 -0.083 0.000 0.928 60 V CB 1.107 32.925 31.823 -0.007 0.000 0.986 60 V HN 0.702 8.680 8.190 -0.145 0.125 0.462 61 Y N 3.522 123.820 120.300 -0.003 0.000 2.512 61 Y HA 0.224 4.779 4.550 0.008 0.000 0.348 61 Y C -1.419 174.483 175.900 0.004 0.000 0.990 61 Y CA -1.142 56.959 58.100 0.000 0.000 1.033 61 Y CB 4.161 42.616 38.460 -0.009 0.000 1.259 61 Y HN 0.422 8.827 8.280 0.208 0.000 0.461 62 A N 2.421 125.329 122.820 0.146 0.000 2.106 62 A HA 0.506 5.014 4.320 0.079 -0.140 0.218 62 A C -0.081 177.553 177.584 0.084 0.000 1.718 62 A CA -0.048 52.042 52.037 0.088 0.000 0.768 62 A CB 1.639 20.671 19.000 0.052 0.000 1.321 62 A HN -0.033 8.206 8.150 0.148 0.000 0.567 63 K N -1.100 119.347 120.400 0.079 0.000 3.010 63 K HA 0.121 4.470 4.320 0.048 0.000 0.211 63 K C -0.024 176.617 176.600 0.067 0.000 1.146 63 K CA -0.736 55.586 56.287 0.058 0.000 1.070 63 K CB -0.610 31.915 32.500 0.040 0.000 0.908 63 K HN 0.043 8.341 8.250 0.080 0.000 0.463 64 G N -1.742 107.121 108.800 0.105 0.000 2.157 64 G HA2 -0.344 3.651 3.960 0.059 0.000 0.239 64 G HA3 -0.344 3.647 3.960 0.052 0.000 0.239 64 G C -0.882 174.126 174.900 0.179 0.000 0.982 64 G CA 0.086 45.245 45.100 0.099 0.000 0.650 64 G HN 0.103 8.410 8.290 0.139 0.066 0.527 65 Q N -0.805 119.120 119.800 0.209 0.000 2.339 65 Q HA 0.139 4.582 4.340 0.173 0.000 0.268 65 Q C -1.165 174.887 176.000 0.086 0.000 1.027 65 Q CA -1.924 53.973 55.803 0.157 0.000 0.759 65 Q CB 1.209 29.989 28.738 0.071 0.000 1.244 65 Q HN -0.217 8.115 8.270 0.185 0.049 0.464 66 R N 6.898 127.394 120.500 -0.008 0.000 2.513 66 R HA -0.302 3.409 4.340 -1.305 -0.154 0.333 66 R C -0.114 176.020 176.300 -0.278 0.000 0.925 66 R CA 1.409 57.189 56.100 -0.533 0.000 1.072 66 R CB -0.385 29.674 30.300 -0.401 0.000 0.914 66 R HN 0.647 9.022 8.270 0.175 0.000 0.408 67 V N 1.254 121.001 119.914 -0.279 0.000 2.685 67 V HA 0.203 4.270 4.120 -0.089 0.000 0.244 67 V C -0.813 175.214 176.094 -0.112 0.000 1.054 67 V CA 0.298 62.520 62.300 -0.130 0.000 1.076 67 V CB 0.727 32.507 31.823 -0.072 0.000 0.725 67 V HN 0.156 8.105 8.190 -0.401 0.000 0.467 68 A N -0.364 122.367 122.820 -0.147 0.000 2.566 68 A HA 0.385 4.677 4.320 -0.048 0.000 0.292 68 A C -2.598 174.941 177.584 -0.076 0.000 1.112 68 A CA -0.596 51.400 52.037 -0.068 0.000 0.707 68 A CB 2.653 21.654 19.000 0.002 0.000 1.302 68 A HN -0.695 7.314 8.150 -0.236 0.000 0.409 69 E N -0.617 119.586 120.200 0.005 0.000 2.349 69 E HA 0.231 4.738 4.350 0.064 -0.119 0.290 69 E C -2.636 174.032 176.600 0.114 0.000 0.901 69 E CA -0.837 55.591 56.400 0.047 0.000 0.800 69 E CB 3.249 32.953 29.700 0.007 0.000 1.303 69 E HN 0.188 8.562 8.360 0.024 0.000 0.397 70 V N 4.754 124.793 119.914 0.208 0.000 2.370 70 V HA 0.262 4.491 4.120 0.181 0.000 0.279 70 V C -1.119 175.122 176.094 0.244 0.000 1.029 70 V CA -1.643 60.809 62.300 0.252 0.000 0.870 70 V CB 2.430 34.487 31.823 0.390 0.000 0.984 70 V HN 0.213 8.554 8.190 0.253 0.000 0.451 71 I N 9.577 130.260 120.570 0.188 0.000 3.539 71 I HA -0.031 4.267 4.170 0.122 -0.055 0.297 71 I C -1.549 174.737 176.117 0.281 0.000 1.284 71 I CA -1.613 59.786 61.300 0.166 0.000 1.355 71 I CB -2.916 35.150 38.000 0.110 0.000 1.144 71 I HN 0.320 8.622 8.210 0.153 0.000 0.495 72 F N 2.588 122.606 119.950 0.114 0.000 2.539 72 F HA 0.450 5.024 4.527 0.077 0.000 0.328 72 F C -1.669 174.230 175.800 0.166 0.000 1.148 72 F CA -3.862 54.215 58.000 0.129 0.000 0.940 72 F CB 3.224 42.315 39.000 0.152 0.000 1.194 72 F HN -0.371 8.040 8.300 0.388 0.122 0.438 73 P HA -0.037 4.104 4.420 -0.465 0.000 0.221 73 P C -0.400 176.793 177.300 -0.179 0.000 1.150 73 P CA 1.768 64.680 63.100 -0.313 0.000 0.800 73 P CB 0.680 32.217 31.700 -0.272 0.000 0.787 74 T N -8.306 105.832 114.554 -0.694 0.000 3.223 74 T HA 0.061 4.359 4.350 -0.086 0.000 0.259 74 T C -1.158 173.450 174.700 -0.154 0.000 1.015 74 T CA -2.411 59.422 62.100 -0.445 0.000 0.908 74 T CB -1.084 67.457 68.868 -0.545 0.000 1.054 74 T HN -0.375 6.938 8.240 -1.497 0.028 0.567 75 A N 2.060 125.008 122.820 0.214 0.000 2.409 75 A HA -0.039 4.610 4.320 0.548 0.000 0.262 75 A C -1.290 176.264 177.584 -0.050 0.000 1.113 75 A CA 0.075 52.368 52.037 0.426 0.000 0.790 75 A CB 1.197 20.585 19.000 0.647 0.000 1.046 75 A HN -0.841 7.402 8.150 0.306 0.091 0.496 76 D N -2.983 117.185 120.400 -0.385 0.000 2.431 76 D HA 0.003 4.011 4.640 -1.175 -0.073 0.213 76 D C -1.211 174.389 176.300 -1.167 0.000 1.130 76 D CA -0.256 53.250 54.000 -0.823 0.000 0.834 76 D CB 0.972 41.566 40.800 -0.344 0.000 0.985 76 D HN 0.258 8.519 8.370 -0.181 0.000 0.504 77 S N -2.300 112.736 115.700 -1.105 0.000 2.579 77 S HA 0.380 4.471 4.470 -1.088 -0.273 0.290 77 S C -1.073 173.242 174.600 -0.476 0.000 1.123 77 S CA -0.363 57.340 58.200 -0.829 0.000 0.894 77 S CB 2.181 65.139 63.200 -0.404 0.000 1.095 77 S HN -0.594 7.159 8.310 -0.824 0.062 0.450 78 T N 1.325 115.723 114.554 -0.261 0.000 2.883 78 T HA 0.209 4.555 4.350 -0.006 0.000 0.301 78 T C -2.032 172.698 174.700 0.049 0.000 1.158 78 T CA -1.208 60.903 62.100 0.019 0.000 1.007 78 T CB 2.965 71.999 68.868 0.276 0.000 1.186 78 T HN -0.030 8.054 8.240 -0.260 0.000 0.499 79 A N 4.693 127.539 122.820 0.044 0.000 2.327 79 A HA 0.800 5.389 4.320 0.024 -0.255 0.283 79 A C -0.711 176.901 177.584 0.046 0.000 1.127 79 A CA -1.333 50.723 52.037 0.032 0.000 0.810 79 A CB 1.312 20.320 19.000 0.013 0.000 1.066 79 A HN 0.127 8.304 8.150 0.044 0.000 0.492 80 V N 2.115 122.051 119.914 0.037 0.000 2.808 80 V HA 0.210 4.343 4.120 0.023 0.000 0.308 80 V C -0.903 175.201 176.094 0.017 0.000 1.099 80 V CA -1.838 60.480 62.300 0.029 0.000 0.920 80 V CB 4.578 36.425 31.823 0.040 0.000 1.014 80 V HN 0.075 8.284 8.190 0.031 0.000 0.425 81 E N 5.485 125.690 120.200 0.008 0.000 2.344 81 E HA -0.085 4.380 4.350 0.006 -0.110 0.270 81 E C 0.212 176.816 176.600 0.007 0.000 1.021 81 E CA 1.061 57.464 56.400 0.005 0.000 0.887 81 E CB 0.077 29.778 29.700 0.001 0.000 0.997 81 E HN 0.420 8.782 8.360 0.003 0.000 0.429 82 L N 4.758 125.986 121.223 0.009 0.000 2.179 82 L HA -0.160 4.188 4.340 0.013 0.000 0.208 82 L C 1.776 178.651 176.870 0.009 0.000 1.096 82 L CA 2.563 57.409 54.840 0.010 0.000 0.779 82 L CB 0.159 42.224 42.059 0.010 0.000 0.922 82 L HN 0.853 8.981 8.230 0.008 0.106 0.443 83 V N -0.522 119.395 119.914 0.006 0.000 2.392 83 V HA -0.623 3.501 4.120 0.006 0.000 0.249 83 V C 0.917 177.015 176.094 0.006 0.000 1.059 83 V CA 4.106 66.409 62.300 0.006 0.000 1.051 83 V CB -0.033 31.793 31.823 0.004 0.000 0.658 83 V HN -0.395 7.799 8.190 0.005 0.000 0.455 84 R N -2.891 117.612 120.500 0.004 0.000 2.152 84 R HA -0.277 4.065 4.340 0.004 0.000 0.232 84 R C 2.323 178.628 176.300 0.009 0.000 1.117 84 R CA 3.106 59.208 56.100 0.004 0.000 0.981 84 R CB -0.408 29.890 30.300 -0.003 0.000 0.870 84 R HN 0.217 8.475 8.270 0.003 0.014 0.451 85 L N -3.550 117.680 121.223 0.011 0.000 2.270 85 L HA -0.073 4.278 4.340 0.018 0.000 0.210 85 L C 1.413 178.291 176.870 0.014 0.000 1.104 85 L CA 2.190 57.039 54.840 0.015 0.000 0.804 85 L CB -0.560 41.510 42.059 0.018 0.000 0.937 85 L HN -0.249 7.827 8.230 0.010 0.159 0.450 86 R N -0.276 120.231 120.500 0.011 0.000 2.061 86 R HA -0.265 4.082 4.340 0.010 0.000 0.230 86 R C 3.173 179.479 176.300 0.010 0.000 1.140 86 R CA 2.522 58.628 56.100 0.010 0.000 0.940 86 R CB -1.165 29.140 30.300 0.008 0.000 0.839 86 R HN -0.736 7.394 8.270 0.010 0.145 0.429 87 S N -0.244 115.462 115.700 0.009 0.000 2.387 87 S HA -0.231 4.244 4.470 0.008 0.000 0.230 87 S C 1.142 175.749 174.600 0.012 0.000 1.035 87 S CA 3.164 61.370 58.200 0.010 0.000 1.014 87 S CB -0.116 63.089 63.200 0.009 0.000 0.836 87 S HN -0.531 7.784 8.310 0.009 0.000 0.466 88 L N -3.610 117.622 121.223 0.014 0.000 2.529 88 L HA 0.077 4.426 4.340 0.016 0.000 0.223 88 L C -1.090 175.790 176.870 0.016 0.000 1.113 88 L CA 0.025 54.875 54.840 0.017 0.000 0.861 88 L CB 0.720 42.792 42.059 0.022 0.000 1.012 88 L HN -0.727 7.496 8.230 0.014 0.015 0.461 89 E N -4.938 115.271 120.200 0.014 0.000 2.476 89 E HA -0.441 3.943 4.350 0.013 -0.027 0.251 89 E C -1.173 175.436 176.600 0.016 0.000 1.130 89 E CA 0.441 56.849 56.400 0.013 0.000 0.736 89 E CB -2.754 26.953 29.700 0.011 0.000 1.298 89 E HN -0.258 7.839 8.360 0.014 0.270 0.400 90 A N -1.475 121.356 122.820 0.019 0.000 2.409 90 A HA -0.091 4.242 4.320 0.022 0.000 0.267 90 A C -0.481 177.115 177.584 0.021 0.000 1.127 90 A CA 0.627 52.678 52.037 0.022 0.000 0.795 90 A CB 0.436 19.453 19.000 0.029 0.000 1.061 90 A HN -0.233 7.914 8.150 0.019 0.015 0.502 91 K N 1.475 121.888 120.400 0.020 0.000 2.570 91 K HA 0.060 4.391 4.320 0.019 0.000 0.210 91 K C -0.750 175.863 176.600 0.022 0.000 1.048 91 K CA -0.732 55.566 56.287 0.019 0.000 1.167 91 K CB 0.264 32.773 32.500 0.016 0.000 0.892 91 K HN 0.323 8.585 8.250 0.020 0.000 0.480 92 G N -2.526 106.290 108.800 0.027 0.000 2.442 92 G HA2 0.219 4.441 3.960 0.032 0.000 0.296 92 G HA3 0.219 4.196 3.960 0.028 0.000 0.296 92 G C -3.020 171.904 174.900 0.040 0.000 1.564 92 G CA 0.440 45.559 45.100 0.031 0.000 0.828 92 G HN -0.762 7.451 8.290 0.028 0.094 0.571 93 V N -5.032 114.910 119.914 0.047 0.000 3.126 93 V HA 1.140 5.441 4.120 0.067 -0.141 0.314 93 V C -1.829 174.299 176.094 0.058 0.000 1.138 93 V CA -3.992 58.344 62.300 0.060 0.000 1.034 93 V CB 3.911 35.772 31.823 0.063 0.000 1.075 93 V HN 0.123 8.238 8.190 0.045 0.102 0.442 94 T N -2.473 112.124 114.554 0.072 0.000 2.883 94 T HA 0.426 4.786 4.350 0.016 0.000 0.296 94 T C -1.443 173.270 174.700 0.022 0.000 1.117 94 T CA -2.167 59.957 62.100 0.040 0.000 1.006 94 T CB 3.271 72.157 68.868 0.031 0.000 1.191 94 T HN 0.649 8.951 8.240 0.104 0.000 0.508 95 V N 1.595 121.453 119.914 -0.095 0.000 2.487 95 V HA 0.614 4.830 4.120 -0.166 -0.196 0.298 95 V C -0.633 175.356 176.094 -0.176 0.000 1.028 95 V CA -1.254 60.889 62.300 -0.261 0.000 0.860 95 V CB 1.786 33.147 31.823 -0.769 0.000 0.991 95 V HN 0.834 8.965 8.190 -0.099 0.000 0.427 96 R N 6.381 126.861 120.500 -0.033 0.000 2.494 96 R HA 0.532 4.973 4.340 -0.031 -0.119 0.305 96 R C -0.739 175.617 176.300 0.094 0.000 0.959 96 R CA -2.019 54.091 56.100 0.017 0.000 0.864 96 R CB 3.067 33.379 30.300 0.019 0.000 1.159 96 R HN 0.658 8.842 8.270 0.035 0.107 0.446 97 T N 6.058 120.658 114.554 0.076 0.000 2.751 97 T HA -0.109 4.161 4.350 -0.132 0.000 0.290 97 T C -0.328 174.301 174.700 -0.118 0.000 0.919 97 T CA 0.869 62.944 62.100 -0.041 0.000 1.136 97 T CB -0.634 68.216 68.868 -0.030 0.000 0.875 97 T HN 0.380 8.642 8.240 0.037 0.000 0.532 98 L N 8.813 129.930 121.223 -0.175 0.000 2.326 98 L HA 0.364 4.810 4.340 -0.050 -0.136 0.278 98 L C -0.287 176.504 176.870 -0.131 0.000 1.092 98 L CA -0.317 54.463 54.840 -0.099 0.000 0.810 98 L CB 0.454 42.487 42.059 -0.043 0.000 1.153 98 L HN 0.834 8.799 8.230 -0.280 0.097 0.439 99 S N 2.541 118.194 115.700 -0.078 0.000 2.705 99 S HA 0.558 5.162 4.470 -0.085 -0.185 0.280 99 S C -1.049 173.527 174.600 -0.039 0.000 1.174 99 S CA -2.193 55.964 58.200 -0.070 0.000 0.823 99 S CB 3.152 66.310 63.200 -0.071 0.000 1.162 99 S HN 0.610 8.889 8.310 -0.052 0.000 0.487 100 A N -0.789 122.011 122.820 -0.033 0.000 2.067 100 A HA -0.213 4.099 4.320 -0.014 0.000 0.219 100 A C 1.547 179.122 177.584 -0.015 0.000 1.158 100 A CA 2.638 54.663 52.037 -0.019 0.000 0.661 100 A CB -0.069 18.922 19.000 -0.016 0.000 0.801 100 A HN 0.516 8.536 8.150 -0.039 0.106 0.452 101 Q N -3.482 116.306 119.800 -0.020 0.000 2.163 101 Q HA -0.015 4.318 4.340 -0.011 0.000 0.198 101 Q C 0.308 176.299 176.000 -0.015 0.000 0.954 101 Q CA 0.822 56.616 55.803 -0.016 0.000 0.851 101 Q CB 0.489 29.215 28.738 -0.019 0.000 0.928 101 Q HN 0.092 8.305 8.270 -0.027 0.040 0.459 102 G N -2.990 105.798 108.800 -0.020 0.000 2.591 102 G HA2 -0.088 3.867 3.960 -0.008 0.000 0.104 102 G HA3 -0.088 3.861 3.960 -0.017 0.000 0.104 102 G C -2.840 172.047 174.900 -0.021 0.000 1.097 102 G CA 0.234 45.324 45.100 -0.016 0.000 1.076 102 G HN -0.878 7.309 8.290 -0.026 0.087 0.485 103 E N -1.272 118.912 120.200 -0.026 0.000 2.410 103 E HA 0.561 5.059 4.350 -0.029 -0.166 0.269 103 E C -1.478 175.095 176.600 -0.045 0.000 0.937 103 E CA -1.763 54.619 56.400 -0.031 0.000 0.793 103 E CB 3.760 33.445 29.700 -0.025 0.000 1.314 103 E HN 0.057 8.400 8.360 -0.029 0.000 0.447 104 S N -0.365 115.307 115.700 -0.047 0.000 2.739 104 S HA 0.332 4.774 4.470 -0.047 0.000 0.306 104 S C -0.551 174.007 174.600 -0.069 0.000 1.115 104 S CA -1.322 56.849 58.200 -0.049 0.000 0.985 104 S CB 1.939 65.119 63.200 -0.032 0.000 1.133 104 S HN -0.045 8.242 8.310 -0.037 0.000 0.541 105 V N -1.343 118.533 119.914 -0.062 0.000 3.672 105 V HA -0.143 3.923 4.120 -0.090 0.000 0.301 105 V C -1.047 174.998 176.094 -0.082 0.000 1.123 105 V CA -0.040 62.216 62.300 -0.074 0.000 1.210 105 V CB -0.023 31.768 31.823 -0.053 0.000 1.089 105 V HN 0.352 8.513 8.190 -0.049 0.000 0.491 106 D N -0.407 119.941 120.400 -0.086 0.000 2.295 106 D HA 0.011 4.603 4.640 -0.080 0.000 0.248 106 D C -0.220 176.047 176.300 -0.055 0.000 1.154 106 D CA 0.087 54.041 54.000 -0.076 0.000 0.857 106 D CB 0.014 40.769 40.800 -0.074 0.000 1.117 106 D HN -0.086 8.234 8.370 -0.084 0.000 0.468 107 S N 3.917 119.578 115.700 -0.065 0.000 2.641 107 S HA -0.189 4.251 4.470 -0.051 0.000 0.251 107 S C 0.328 174.910 174.600 -0.030 0.000 1.332 107 S CA 0.297 58.462 58.200 -0.059 0.000 0.968 107 S CB 0.862 63.999 63.200 -0.105 0.000 0.987 107 S HN -0.274 7.988 8.310 -0.080 0.000 0.587 108 A N 0.691 123.502 122.820 -0.015 0.000 2.513 108 A HA -0.180 4.139 4.320 -0.002 0.000 0.274 108 A C -0.284 177.306 177.584 0.009 0.000 1.115 108 A CA 0.464 52.502 52.037 0.001 0.000 0.792 108 A CB -0.301 18.705 19.000 0.010 0.000 1.053 108 A HN 0.230 8.370 8.150 -0.017 0.000 0.515 109 V N 5.496 125.415 119.914 0.009 0.000 2.546 109 V HA -0.302 4.056 4.120 0.022 -0.225 0.279 109 V C -0.408 175.702 176.094 0.025 0.000 0.968 109 V CA 0.659 62.970 62.300 0.018 0.000 1.157 109 V CB 0.025 31.857 31.823 0.015 0.000 0.938 109 V HN -0.111 8.081 8.190 0.003 0.000 0.464 110 A N 9.746 132.587 122.820 0.036 0.000 2.539 110 A HA 0.086 4.427 4.320 0.035 0.000 0.306 110 A C -1.466 176.139 177.584 0.036 0.000 1.392 110 A CA -1.061 51.001 52.037 0.041 0.000 1.060 110 A CB -0.173 18.862 19.000 0.059 0.000 1.134 110 A HN 0.714 8.888 8.150 0.040 0.000 0.542 111 A N 6.989 129.826 122.820 0.028 0.000 2.513 111 A HA -0.031 4.496 4.320 0.025 -0.191 0.274 111 A C -0.453 177.146 177.584 0.025 0.000 1.115 111 A CA -0.012 52.040 52.037 0.025 0.000 0.792 111 A CB -0.356 18.655 19.000 0.019 0.000 1.053 111 A HN -0.063 8.102 8.150 0.026 0.000 0.515 112 V N 5.635 125.565 119.914 0.027 0.000 2.673 112 V HA -0.115 4.021 4.120 0.027 0.000 0.303 112 V C -1.531 174.575 176.094 0.019 0.000 1.046 112 V CA -1.534 60.781 62.300 0.025 0.000 1.126 112 V CB 0.298 32.136 31.823 0.026 0.000 0.934 112 V HN -0.039 8.168 8.190 0.028 0.000 0.487 113 P HA 0.299 4.727 4.420 0.013 0.000 0.271 113 P C -1.364 175.943 177.300 0.012 0.000 1.218 113 P CA -1.756 61.352 63.100 0.014 0.000 0.780 113 P CB -0.100 31.607 31.700 0.012 0.000 0.901 114 P HA -0.151 4.275 4.420 0.010 0.000 0.223 114 P C 1.338 178.643 177.300 0.009 0.000 1.151 114 P CA 2.121 65.227 63.100 0.010 0.000 0.787 114 P CB 0.148 31.854 31.700 0.009 0.000 0.788 115 E N -2.458 117.747 120.200 0.009 0.000 2.106 115 E HA -0.260 4.095 4.350 0.008 0.000 0.192 115 E C 0.705 177.310 176.600 0.008 0.000 0.984 115 E CA 2.480 58.885 56.400 0.008 0.000 0.806 115 E CB -0.923 28.782 29.700 0.008 0.000 0.750 115 E HN 0.325 8.653 8.360 0.009 0.037 0.458 116 L N -2.861 118.367 121.223 0.009 0.000 2.209 116 L HA -0.106 4.239 4.340 0.007 0.000 0.207 116 L C 1.386 178.262 176.870 0.009 0.000 1.094 116 L CA 0.821 55.666 54.840 0.009 0.000 0.790 116 L CB 0.424 42.489 42.059 0.010 0.000 0.932 116 L HN -0.939 7.282 8.230 0.010 0.015 0.447 117 L N -3.646 117.583 121.223 0.010 0.000 2.083 117 L HA -0.224 4.122 4.340 0.011 0.000 0.209 117 L C 0.891 177.766 176.870 0.008 0.000 1.083 117 L CA 2.208 57.054 54.840 0.010 0.000 0.752 117 L CB 0.327 42.393 42.059 0.011 0.000 0.899 117 L HN -0.785 7.451 8.230 0.011 0.000 0.433 118 V N -0.705 119.213 119.914 0.008 0.000 2.583 118 V HA 0.109 4.233 4.120 0.006 0.000 0.287 118 V C -2.086 174.012 176.094 0.007 0.000 1.051 118 V CA -2.355 59.949 62.300 0.007 0.000 1.010 118 V CB 1.727 33.554 31.823 0.007 0.000 0.988 118 V HN -0.758 7.426 8.190 0.008 0.011 0.478 119 P HA 0.181 4.604 4.420 0.005 0.000 0.272 119 P C -1.602 175.701 177.300 0.006 0.000 1.240 119 P CA -1.526 61.577 63.100 0.005 0.000 0.791 119 P CB -0.632 31.071 31.700 0.004 0.000 0.978 120 P HA 0.051 4.477 4.420 0.010 0.000 0.272 120 P C -1.087 176.218 177.300 0.009 0.000 1.240 120 P CA -0.048 63.057 63.100 0.008 0.000 0.791 120 P CB 0.381 32.086 31.700 0.008 0.000 0.978 121 T N -0.150 114.411 114.554 0.012 0.000 3.097 121 T HA 0.194 4.549 4.350 0.008 0.000 0.332 121 T C -2.350 172.362 174.700 0.021 0.000 1.269 121 T CA -1.947 60.160 62.100 0.011 0.000 1.076 121 T CB 0.909 69.781 68.868 0.006 0.000 1.209 121 T HN -0.162 8.087 8.240 0.015 0.000 0.474 122 P HA 0.163 4.615 4.420 0.055 0.000 0.272 122 P C -1.128 176.204 177.300 0.053 0.000 1.223 122 P CA -0.378 62.747 63.100 0.041 0.000 0.784 122 P CB 0.660 32.377 31.700 0.029 0.000 0.923 123 H N 2.305 121.375 119.070 -0.000 0.000 3.091 123 H HA 0.012 4.568 4.556 -0.000 0.000 0.289 123 H C -1.705 173.623 175.328 -0.000 0.000 0.995 123 H CA -0.904 55.144 56.048 -0.000 0.000 1.461 123 H CB 0.408 30.170 29.762 -0.000 0.000 1.510 123 H HN 0.153 8.542 8.280 0.183 0.000 0.546 124 P HA 0.163 4.439 4.420 -0.240 0.000 0.273 124 P C -2.165 174.778 177.300 -0.596 0.000 1.250 124 P CA -0.707 62.154 63.100 -0.398 0.000 0.793 124 P CB 1.567 33.133 31.700 -0.224 0.000 1.011 125 S N -2.355 113.180 115.700 -0.275 0.000 2.587 125 S HA 0.148 4.515 4.470 -0.171 0.000 0.269 125 S C -1.218 173.336 174.600 -0.077 0.000 1.154 125 S CA -0.577 57.524 58.200 -0.164 0.000 0.824 125 S CB 1.083 64.233 63.200 -0.084 0.000 1.118 125 S HN 0.006 8.205 8.310 -0.184 0.000 0.462 126 G N 0.432 109.209 108.800 -0.039 0.000 3.166 126 G HA2 0.467 4.411 3.960 -0.026 0.000 0.267 126 G HA3 0.467 4.414 3.960 -0.022 0.000 0.267 126 G C -2.670 172.225 174.900 -0.008 0.000 1.256 126 G CA -0.358 44.728 45.100 -0.023 0.000 0.859 126 G HN 0.236 8.511 8.290 -0.025 0.000 0.590 127 P HA 0.165 4.585 4.420 0.000 0.000 0.269 127 P C -0.926 176.377 177.300 0.004 0.000 1.263 127 P CA 0.096 63.195 63.100 -0.000 0.000 0.813 127 P CB 0.077 31.776 31.700 -0.002 0.000 0.868 128 S N 4.321 120.026 115.700 0.007 0.000 2.422 128 S HA 0.051 4.529 4.470 0.012 0.000 0.283 128 S C 0.365 174.970 174.600 0.008 0.000 1.163 128 S CA 0.280 58.486 58.200 0.011 0.000 1.054 128 S CB 0.380 63.589 63.200 0.015 0.000 0.967 128 S HN 0.183 8.497 8.310 0.007 0.000 0.499 129 S N 5.557 121.261 115.700 0.007 0.000 2.510 129 S HA 0.091 4.564 4.470 0.005 0.000 0.230 129 S C 0.288 174.891 174.600 0.006 0.000 1.066 129 S CA 0.273 58.477 58.200 0.006 0.000 0.941 129 S CB 0.867 64.069 63.200 0.004 0.000 0.829 129 S HN 0.644 8.959 8.310 0.008 0.000 0.530 130 G N 0.000 108.804 108.800 0.007 0.000 5.446 130 G HA2 0.000 nan 3.960 nan 0.000 0.244 130 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 130 G CA 0.000 45.104 45.100 0.007 0.000 0.502 130 G HN 0.000 8.295 8.290 0.008 0.000 0.925