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 1ezt_1_A DATA FIRST_RESID 5 DATA SEQUENCE VSQEEVKKWA ESLENLINHE CGLAAFKAFL KSEYSEENID FWISCEEYKK DATA SEQUENCE IKSPSKLSPK AKKIYNEFIS VQATKEVNLD SCTREETSRN MLEPTITCFD DATA SEQUENCE EAQKKIFNLM EKDSYRRFLK SRFYLDLTN 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 5 V HA 0.000 4.164 4.120 0.073 0.000 0.244 5 V C 0.000 176.045 176.094 -0.082 0.000 1.182 5 V CA 0.000 62.304 62.300 0.007 0.000 1.235 5 V CB 0.000 31.811 31.823 -0.021 0.000 1.184 6 S N 4.950 120.598 115.700 -0.087 0.000 2.603 6 S HA 0.132 4.549 4.470 -0.088 0.000 0.268 6 S C 0.666 175.142 174.600 -0.208 0.000 1.317 6 S CA -0.294 57.839 58.200 -0.111 0.000 1.012 6 S CB 1.825 64.986 63.200 -0.066 0.000 0.926 6 S HN 0.337 8.771 8.310 -0.038 -0.146 0.539 7 Q N 1.675 121.365 119.800 -0.182 0.000 2.291 7 Q HA -0.255 3.904 4.340 -0.302 0.000 0.205 7 Q C 2.357 178.216 176.000 -0.235 0.000 0.970 7 Q CA 3.004 58.670 55.803 -0.228 0.000 0.876 7 Q CB -0.006 28.633 28.738 -0.164 0.000 0.935 7 Q HN 0.618 8.808 8.270 -0.133 0.000 0.455 8 E N -0.714 119.378 120.200 -0.179 0.000 2.072 8 E HA -0.286 3.986 4.350 -0.131 0.000 0.191 8 E C 2.264 178.733 176.600 -0.219 0.000 0.985 8 E CA 2.868 59.178 56.400 -0.150 0.000 0.801 8 E CB -0.425 29.224 29.700 -0.085 0.000 0.750 8 E HN 0.351 8.592 8.360 -0.145 0.032 0.452 9 E N -1.120 118.906 120.200 -0.291 0.000 2.072 9 E HA -0.314 3.892 4.350 -0.239 0.000 0.190 9 E C 2.587 178.609 176.600 -0.963 0.000 0.982 9 E CA 2.713 58.849 56.400 -0.442 0.000 0.803 9 E CB 0.177 29.626 29.700 -0.418 0.000 0.755 9 E HN -0.811 7.402 8.360 -0.246 0.000 0.453 10 V N -3.563 115.685 119.914 -1.109 0.000 2.407 10 V HA -0.431 1.961 4.120 -2.880 0.000 0.248 10 V C 1.503 177.231 176.094 -0.610 0.000 1.055 10 V CA 3.636 65.078 62.300 -1.430 0.000 1.049 10 V CB -0.482 30.720 31.823 -1.036 0.000 0.662 10 V HN -0.774 6.930 8.190 -0.810 0.000 0.455 11 K N -1.124 119.060 120.400 -0.360 0.000 2.103 11 K HA -0.246 4.072 4.320 -0.003 0.000 0.207 11 K C 2.767 179.332 176.600 -0.058 0.000 1.048 11 K CA 2.994 59.214 56.287 -0.113 0.000 0.930 11 K CB -0.426 32.019 32.500 -0.091 0.000 0.716 11 K HN -0.743 7.258 8.250 -0.396 0.011 0.444 12 K N -0.422 119.909 120.400 -0.116 0.000 2.097 12 K HA -0.248 4.267 4.320 0.058 -0.160 0.206 12 K C 2.517 179.246 176.600 0.213 0.000 1.049 12 K CA 3.012 59.327 56.287 0.047 0.000 0.933 12 K CB -0.447 32.098 32.500 0.074 0.000 0.717 12 K HN -0.570 7.422 8.250 -0.247 0.110 0.442 13 W N -2.861 118.415 121.300 -0.040 0.000 2.364 13 W HA -0.113 4.507 4.660 -0.066 0.000 0.281 13 W C 0.956 177.385 176.519 -0.150 0.000 1.219 13 W CA 0.538 57.811 57.345 -0.119 0.000 1.220 13 W CB -1.321 28.011 29.460 -0.213 0.000 1.127 13 W HN -0.663 7.319 8.180 -0.141 0.114 0.556 14 A N -4.468 118.431 122.820 0.132 0.000 2.208 14 A HA -0.011 4.264 4.320 -0.074 0.000 0.209 14 A C 0.674 178.347 177.584 0.148 0.000 1.161 14 A CA 1.277 53.345 52.037 0.052 0.000 0.782 14 A CB -0.179 18.845 19.000 0.038 0.000 0.816 14 A HN -0.464 7.621 8.150 0.145 0.152 0.477 15 E N -2.099 118.199 120.200 0.164 0.000 2.307 15 E HA 0.008 4.418 4.350 0.101 0.000 0.195 15 E C -0.392 176.288 176.600 0.134 0.000 0.975 15 E CA 0.358 56.834 56.400 0.126 0.000 0.878 15 E CB 1.018 30.772 29.700 0.091 0.000 0.845 15 E HN 0.281 8.522 8.360 0.173 0.223 0.488 16 S N -5.805 110.006 115.700 0.185 0.000 2.578 16 S HA 0.181 4.634 4.470 -0.028 0.000 0.285 16 S C -0.437 174.165 174.600 0.004 0.000 1.126 16 S CA -0.628 57.604 58.200 0.054 0.000 0.878 16 S CB 1.417 64.642 63.200 0.041 0.000 1.091 16 S HN -0.518 7.952 8.310 0.267 0.000 0.450 17 L N 3.903 124.911 121.223 -0.357 0.000 2.046 17 L HA -0.231 3.793 4.340 -0.528 0.000 0.208 17 L C 1.316 177.954 176.870 -0.386 0.000 1.077 17 L CA 2.793 57.279 54.840 -0.590 0.000 0.747 17 L CB -0.102 41.394 42.059 -0.938 0.000 0.896 17 L HN 0.601 8.577 8.230 -0.424 0.000 0.432 18 E N -2.756 117.342 120.200 -0.171 0.000 2.130 18 E HA -0.472 3.857 4.350 -0.036 0.000 0.196 18 E C 2.437 179.005 176.600 -0.052 0.000 0.998 18 E CA 3.763 60.144 56.400 -0.032 0.000 0.806 18 E CB -0.837 28.931 29.700 0.113 0.000 0.738 18 E HN 0.527 8.826 8.360 -0.101 0.000 0.459 19 N N -0.992 117.711 118.700 0.006 0.000 2.120 19 N HA -0.293 4.518 4.740 0.118 0.000 0.188 19 N C 1.932 177.449 175.510 0.011 0.000 1.024 19 N CA 3.104 56.213 53.050 0.098 0.000 0.852 19 N CB -0.533 38.079 38.487 0.208 0.000 1.003 19 N HN -0.655 7.729 8.380 0.020 0.008 0.424 20 L N -0.127 120.960 121.223 -0.227 0.000 2.046 20 L HA -0.320 3.279 4.340 -1.234 0.000 0.208 20 L C 1.376 177.867 176.870 -0.631 0.000 1.077 20 L CA 3.157 57.538 54.840 -0.765 0.000 0.747 20 L CB -0.168 41.347 42.059 -0.906 0.000 0.896 20 L HN -0.529 7.536 8.230 -0.144 0.079 0.432 21 I N -4.238 115.992 120.570 -0.566 0.000 2.617 21 I HA -0.360 3.427 4.170 -0.639 0.000 0.256 21 I C 0.935 176.898 176.117 -0.258 0.000 1.167 21 I CA 2.614 63.571 61.300 -0.571 0.000 1.469 21 I CB -0.081 37.448 38.000 -0.785 0.000 1.098 21 I HN -0.187 7.628 8.210 -0.521 0.083 0.436 22 N N -3.986 114.650 118.700 -0.107 0.000 2.398 22 N HA -0.045 4.721 4.740 0.044 0.000 0.188 22 N C -0.650 174.902 175.510 0.070 0.000 1.122 22 N CA 0.444 53.510 53.050 0.026 0.000 0.866 22 N CB 0.506 39.036 38.487 0.072 0.000 0.970 22 N HN -0.016 8.065 8.380 -0.123 0.225 0.462 23 H N 1.615 120.680 119.070 -0.008 0.000 2.502 23 H HA 0.155 4.783 4.556 0.120 0.000 0.327 23 H C -0.090 175.276 175.328 0.063 0.000 1.099 23 H CA -0.405 55.701 56.048 0.097 0.000 1.323 23 H CB 2.416 32.348 29.762 0.283 0.000 1.450 23 H HN -0.606 7.531 8.280 0.053 0.175 0.502 24 E N 7.597 127.627 120.200 -0.282 0.000 2.110 24 E HA -0.321 4.021 4.350 -0.014 0.000 0.193 24 E C 1.127 177.804 176.600 0.129 0.000 0.988 24 E CA 3.841 60.200 56.400 -0.068 0.000 0.804 24 E CB 0.000 29.628 29.700 -0.121 0.000 0.745 24 E HN 0.745 8.714 8.360 -0.652 0.000 0.458 25 C N -0.804 118.741 119.300 0.408 0.000 2.485 25 C HA -0.013 4.606 4.460 0.266 0.000 0.277 25 C C 2.008 177.216 174.990 0.364 0.000 1.376 25 C CA 2.668 61.957 59.018 0.450 0.000 1.759 25 C CB -0.251 27.828 27.740 0.564 0.000 1.970 25 C HN -0.193 8.303 8.230 0.442 0.000 0.509 26 G N 0.690 109.723 108.800 0.389 0.000 2.440 26 G HA2 -0.331 3.121 3.960 -0.847 0.000 0.218 26 G HA3 -0.331 3.382 3.960 -0.655 -0.146 0.218 26 G C 0.848 175.639 174.900 -0.183 0.000 1.154 26 G CA 2.486 47.355 45.100 -0.385 0.000 0.767 26 G HN -0.136 8.653 8.290 0.967 0.082 0.552 27 L N 1.720 122.920 121.223 -0.039 0.000 2.017 27 L HA -0.435 3.918 4.340 0.022 0.000 0.208 27 L C 2.107 179.020 176.870 0.072 0.000 1.073 27 L CA 3.185 58.037 54.840 0.019 0.000 0.745 27 L CB -0.468 41.606 42.059 0.026 0.000 0.894 27 L HN 0.151 8.399 8.230 0.029 -0.001 0.432 28 A N -1.192 121.674 122.820 0.077 0.000 1.877 28 A HA -0.402 3.948 4.320 0.051 0.000 0.216 28 A C 1.947 179.558 177.584 0.045 0.000 1.186 28 A CA 3.141 55.218 52.037 0.067 0.000 0.620 28 A CB -1.079 17.976 19.000 0.092 0.000 0.822 28 A HN -0.501 7.643 8.150 0.096 0.064 0.443 29 A N -1.521 121.342 122.820 0.072 0.000 1.898 29 A HA -0.295 3.986 4.320 -0.065 0.000 0.216 29 A C 1.456 179.113 177.584 0.122 0.000 1.181 29 A CA 2.979 55.046 52.037 0.050 0.000 0.620 29 A CB -0.387 18.716 19.000 0.172 0.000 0.819 29 A HN 0.693 8.780 8.150 0.101 0.123 0.442 30 F N -0.429 119.506 119.950 -0.026 0.000 2.146 30 F HA -0.362 4.322 4.527 0.262 0.000 0.298 30 F C 1.540 177.364 175.800 0.041 0.000 1.096 30 F CA 2.793 60.799 58.000 0.011 0.000 1.275 30 F CB 0.264 39.104 39.000 -0.266 0.000 1.008 30 F HN 0.765 9.005 8.300 0.130 0.137 0.480 31 K N -1.279 119.073 120.400 -0.079 0.000 2.057 31 K HA -0.473 3.688 4.320 -0.265 0.000 0.207 31 K C 2.348 178.825 176.600 -0.205 0.000 1.049 31 K CA 3.678 59.864 56.287 -0.167 0.000 0.931 31 K CB -0.238 32.240 32.500 -0.036 0.000 0.714 31 K HN 0.577 8.746 8.250 0.066 0.121 0.440 32 A N -0.559 122.164 122.820 -0.163 0.000 1.898 32 A HA -0.278 3.931 4.320 -0.185 0.000 0.216 32 A C 1.258 178.672 177.584 -0.283 0.000 1.181 32 A CA 2.905 54.815 52.037 -0.211 0.000 0.620 32 A CB -0.469 18.393 19.000 -0.230 0.000 0.819 32 A HN -0.490 7.593 8.150 -0.111 0.000 0.442 33 F N 0.557 120.265 119.950 -0.404 0.000 2.126 33 F HA -0.327 3.964 4.527 -0.393 0.000 0.299 33 F C 1.454 177.047 175.800 -0.345 0.000 1.096 33 F CA 3.016 60.796 58.000 -0.367 0.000 1.255 33 F CB 0.314 39.196 39.000 -0.196 0.000 0.997 33 F HN -0.173 7.996 8.300 -0.101 0.070 0.479 34 L N -1.590 119.348 121.223 -0.476 0.000 2.083 34 L HA -0.465 3.581 4.340 -0.490 0.000 0.209 34 L C 2.465 179.052 176.870 -0.472 0.000 1.083 34 L CA 2.650 57.186 54.840 -0.507 0.000 0.752 34 L CB -0.544 41.217 42.059 -0.498 0.000 0.899 34 L HN 0.267 8.230 8.230 -0.444 0.000 0.433 35 K N -1.159 118.987 120.400 -0.422 0.000 2.113 35 K HA -0.376 3.725 4.320 -0.365 0.000 0.208 35 K C 2.775 178.966 176.600 -0.682 0.000 1.047 35 K CA 3.645 59.673 56.287 -0.431 0.000 0.928 35 K CB -0.346 31.971 32.500 -0.306 0.000 0.716 35 K HN -0.418 7.510 8.250 -0.376 0.096 0.446 36 S N -0.160 115.153 115.700 -0.644 0.000 2.383 36 S HA -0.190 3.931 4.470 -0.582 0.000 0.229 36 S C 0.866 175.056 174.600 -0.684 0.000 1.030 36 S CA 2.963 60.774 58.200 -0.647 0.000 1.002 36 S CB 0.071 62.918 63.200 -0.590 0.000 0.829 36 S HN -0.410 7.434 8.310 -0.601 0.105 0.467 37 E N -2.332 117.494 120.200 -0.624 0.000 2.463 37 E HA 0.029 4.300 4.350 -0.132 0.000 0.193 37 E C -1.210 175.347 176.600 -0.071 0.000 1.041 37 E CA -0.484 55.746 56.400 -0.284 0.000 0.879 37 E CB 0.284 29.827 29.700 -0.262 0.000 0.997 37 E HN -0.686 7.125 8.360 -0.712 0.122 0.478 38 Y N -5.331 114.874 120.300 -0.157 0.000 3.978 38 Y HA -0.378 4.116 4.550 -0.093 0.000 0.219 38 Y C -0.028 175.828 175.900 -0.073 0.000 1.153 38 Y CA 1.137 59.179 58.100 -0.097 0.000 1.718 38 Y CB -2.899 35.520 38.460 -0.068 0.000 1.541 38 Y HN -0.336 7.244 8.280 -0.796 0.223 0.640 39 S N -4.066 111.620 115.700 -0.025 0.000 2.552 39 S HA 0.270 4.772 4.470 0.053 0.000 0.246 39 S C 0.878 175.472 174.600 -0.009 0.000 1.019 39 S CA -1.120 57.083 58.200 0.005 0.000 1.045 39 S CB 0.588 63.786 63.200 -0.004 0.000 0.784 39 S HN -0.442 7.746 8.310 -0.145 0.035 0.453 40 E N 2.053 122.244 120.200 -0.015 0.000 2.333 40 E HA -0.384 3.932 4.350 -0.057 0.000 0.198 40 E C 0.702 177.365 176.600 0.106 0.000 1.007 40 E CA 2.500 58.901 56.400 0.001 0.000 0.845 40 E CB -0.909 28.790 29.700 -0.002 0.000 0.766 40 E HN 0.487 8.744 8.360 -0.009 0.097 0.507 41 E N -1.481 118.804 120.200 0.143 0.000 2.153 41 E HA -0.316 4.231 4.350 0.328 0.000 0.194 41 E C 1.565 178.325 176.600 0.267 0.000 0.988 41 E CA 2.376 58.929 56.400 0.254 0.000 0.811 41 E CB -0.778 29.061 29.700 0.232 0.000 0.746 41 E HN 0.218 8.600 8.360 0.110 0.044 0.466 42 N N 0.082 118.897 118.700 0.192 0.000 2.084 42 N HA -0.287 4.585 4.740 0.221 0.000 0.190 42 N C 2.012 177.722 175.510 0.333 0.000 1.030 42 N CA 3.108 56.298 53.050 0.234 0.000 0.849 42 N CB -0.597 38.004 38.487 0.190 0.000 1.012 42 N HN -0.265 8.070 8.380 0.139 0.128 0.423 43 I N 0.218 120.952 120.570 0.274 0.000 2.315 43 I HA -0.329 4.085 4.170 0.407 0.000 0.248 43 I C 0.797 177.112 176.117 0.329 0.000 1.117 43 I CA 1.908 63.403 61.300 0.326 0.000 1.404 43 I CB -0.026 38.109 38.000 0.225 0.000 1.071 43 I HN -0.568 7.754 8.210 0.186 0.000 0.419 44 D N 0.711 121.263 120.400 0.254 0.000 2.117 44 D HA -0.344 4.405 4.640 0.183 0.000 0.197 44 D C 2.484 178.797 176.300 0.022 0.000 0.987 44 D CA 3.517 57.638 54.000 0.200 0.000 0.829 44 D CB -0.453 40.532 40.800 0.309 0.000 0.961 44 D HN -0.545 7.970 8.370 0.243 0.000 0.460 45 F N 2.233 122.065 119.950 -0.196 0.000 2.134 45 F HA -0.284 3.588 4.527 -1.090 0.000 0.299 45 F C 1.473 177.174 175.800 -0.165 0.000 1.097 45 F CA 3.099 60.798 58.000 -0.501 0.000 1.264 45 F CB 0.478 39.287 39.000 -0.319 0.000 1.001 45 F HN 0.051 8.503 8.300 0.254 0.000 0.479 46 W N 0.221 121.543 121.300 0.037 0.000 2.358 46 W HA -0.473 4.207 4.660 0.034 0.000 0.303 46 W C 1.215 177.671 176.519 -0.105 0.000 1.208 46 W CA 5.543 62.904 57.345 0.026 0.000 1.274 46 W CB -0.178 29.385 29.460 0.172 0.000 1.138 46 W HN 0.219 8.505 8.180 0.498 0.192 0.515 47 I N -1.907 118.659 120.570 -0.005 0.000 2.252 47 I HA -0.698 3.243 4.170 -0.382 0.000 0.245 47 I C 1.651 177.551 176.117 -0.363 0.000 1.102 47 I CA 4.103 65.284 61.300 -0.200 0.000 1.385 47 I CB -0.312 37.702 38.000 0.024 0.000 1.064 47 I HN -0.086 8.162 8.210 0.217 0.092 0.414 48 S N 0.471 115.927 115.700 -0.408 0.000 2.383 48 S HA -0.239 4.041 4.470 -0.317 0.000 0.227 48 S C 1.919 176.179 174.600 -0.568 0.000 1.026 48 S CA 3.490 61.412 58.200 -0.464 0.000 0.981 48 S CB -0.622 62.232 63.200 -0.576 0.000 0.818 48 S HN -0.378 7.696 8.310 -0.394 0.000 0.472 49 C N 2.458 121.308 119.300 -0.751 0.000 2.425 49 C HA -0.399 3.670 4.460 -0.653 0.000 0.277 49 C C 1.843 176.553 174.990 -0.466 0.000 1.280 49 C CA 5.065 63.694 59.018 -0.647 0.000 1.744 49 C CB -0.368 26.997 27.740 -0.625 0.000 1.989 49 C HN 0.346 8.003 8.230 -0.837 0.071 0.491 50 E N -0.192 119.624 120.200 -0.640 0.000 2.051 50 E HA -0.418 3.613 4.350 -0.530 0.000 0.192 50 E C 2.259 178.656 176.600 -0.339 0.000 0.991 50 E CA 3.811 59.858 56.400 -0.589 0.000 0.799 50 E CB -0.336 28.843 29.700 -0.868 0.000 0.748 50 E HN 0.037 7.837 8.360 -0.778 0.092 0.449 51 E N -0.760 119.258 120.200 -0.303 0.000 2.077 51 E HA -0.349 3.888 4.350 -0.188 0.000 0.193 51 E C 2.262 178.757 176.600 -0.175 0.000 0.989 51 E CA 2.706 58.982 56.400 -0.208 0.000 0.800 51 E CB -0.150 29.439 29.700 -0.185 0.000 0.746 51 E HN -0.638 7.507 8.360 -0.357 0.000 0.452 52 Y N -0.006 120.113 120.300 -0.303 0.000 2.181 52 Y HA -0.410 4.010 4.550 -0.216 0.000 0.288 52 Y C 1.184 176.981 175.900 -0.172 0.000 1.146 52 Y CA 3.263 61.210 58.100 -0.255 0.000 1.164 52 Y CB 0.149 38.390 38.460 -0.366 0.000 0.982 52 Y HN -0.504 7.600 8.280 -0.149 0.087 0.515 53 K N -5.544 114.861 120.400 0.009 0.000 2.283 53 K HA -0.201 4.154 4.320 0.057 0.000 0.202 53 K C 0.811 177.356 176.600 -0.091 0.000 1.048 53 K CA 1.928 58.203 56.287 -0.021 0.000 0.948 53 K CB -0.065 32.395 32.500 -0.066 0.000 0.742 53 K HN -0.260 7.874 8.250 -0.048 0.087 0.458 54 K N -3.241 117.082 120.400 -0.129 0.000 2.211 54 K HA -0.102 4.161 4.320 -0.095 0.000 0.201 54 K C 0.636 177.156 176.600 -0.134 0.000 1.052 54 K CA 0.567 56.782 56.287 -0.119 0.000 0.973 54 K CB 0.883 33.312 32.500 -0.118 0.000 0.766 54 K HN -0.649 7.350 8.250 -0.147 0.162 0.466 55 I N 0.841 121.297 120.570 -0.190 0.000 2.505 55 I HA -0.284 3.792 4.170 -0.157 0.000 0.287 55 I C -0.923 175.074 176.117 -0.200 0.000 1.104 55 I CA 1.085 62.260 61.300 -0.209 0.000 1.387 55 I CB -0.152 37.672 38.000 -0.294 0.000 1.404 55 I HN -0.571 7.507 8.210 -0.221 0.000 0.528 56 K N 6.542 126.861 120.400 -0.135 0.000 2.374 56 K HA 0.066 4.322 4.320 -0.107 0.000 0.196 56 K C -0.753 175.790 176.600 -0.095 0.000 1.023 56 K CA -0.584 55.642 56.287 -0.103 0.000 1.103 56 K CB 0.315 32.773 32.500 -0.069 0.000 0.848 56 K HN 0.146 8.327 8.250 -0.115 0.000 0.528 57 S N 1.337 116.970 115.700 -0.112 0.000 2.410 57 S HA 0.305 4.735 4.470 -0.066 0.000 0.304 57 S C -0.992 173.549 174.600 -0.099 0.000 1.095 57 S CA -2.492 55.656 58.200 -0.087 0.000 1.089 57 S CB 0.526 63.679 63.200 -0.079 0.000 0.968 57 S HN -0.570 7.591 8.310 -0.134 0.068 0.480 58 P HA -0.005 4.373 4.420 -0.070 0.000 0.239 58 P C -0.187 177.092 177.300 -0.036 0.000 1.184 58 P CA 0.884 63.954 63.100 -0.050 0.000 0.760 58 P CB 0.159 31.849 31.700 -0.016 0.000 0.884 59 S N -2.460 113.214 115.700 -0.043 0.000 2.458 59 S HA -0.097 4.364 4.470 -0.016 0.000 0.223 59 S C 0.835 175.414 174.600 -0.036 0.000 1.019 59 S CA 2.295 60.477 58.200 -0.029 0.000 0.937 59 S CB -0.515 62.668 63.200 -0.027 0.000 0.788 59 S HN 0.140 8.323 8.310 -0.052 0.095 0.511 60 K N 1.321 121.683 120.400 -0.064 0.000 2.361 60 K HA 0.029 4.322 4.320 -0.045 0.000 0.196 60 K C 1.488 178.040 176.600 -0.081 0.000 1.039 60 K CA 1.541 57.786 56.287 -0.069 0.000 1.001 60 K CB 0.484 32.929 32.500 -0.092 0.000 0.795 60 K HN -0.711 7.490 8.250 -0.080 0.000 0.495 61 L N -0.951 120.203 121.223 -0.115 0.000 2.083 61 L HA -0.392 3.815 4.340 -0.222 0.000 0.209 61 L C 1.728 178.657 176.870 0.098 0.000 1.083 61 L CA 3.076 57.854 54.840 -0.104 0.000 0.752 61 L CB -0.583 41.388 42.059 -0.147 0.000 0.899 61 L HN -0.676 7.449 8.230 -0.121 0.032 0.433 62 S N -0.490 115.255 115.700 0.075 0.000 2.365 62 S HA -0.293 4.257 4.470 0.134 0.000 0.221 62 S C -0.715 173.935 174.600 0.083 0.000 1.037 62 S CA 5.646 63.901 58.200 0.092 0.000 1.060 62 S CB -2.474 60.755 63.200 0.048 0.000 0.974 62 S HN -0.108 8.215 8.310 0.034 0.007 0.427 63 P HA -0.235 4.210 4.420 0.041 0.000 0.214 63 P C 1.391 178.726 177.300 0.058 0.000 1.169 63 P CA 2.688 65.813 63.100 0.041 0.000 0.908 63 P CB -0.455 31.254 31.700 0.016 0.000 0.791 64 K N -3.598 116.831 120.400 0.048 0.000 2.217 64 K HA -0.208 4.139 4.320 0.045 0.000 0.202 64 K C 1.955 178.613 176.600 0.097 0.000 1.051 64 K CA 2.750 59.066 56.287 0.049 0.000 0.952 64 K CB -0.692 31.808 32.500 0.002 0.000 0.736 64 K HN -0.733 7.533 8.250 0.027 0.000 0.453 65 A N 0.828 123.752 122.820 0.173 0.000 1.883 65 A HA -0.314 4.125 4.320 0.198 0.000 0.217 65 A C 2.150 179.917 177.584 0.304 0.000 1.186 65 A CA 3.301 55.516 52.037 0.296 0.000 0.624 65 A CB -1.060 18.202 19.000 0.435 0.000 0.822 65 A HN 0.674 8.721 8.150 0.169 0.205 0.444 66 K N -2.066 118.457 120.400 0.206 0.000 2.063 66 K HA -0.372 4.072 4.320 0.207 0.000 0.208 66 K C 2.617 179.354 176.600 0.228 0.000 1.048 66 K CA 3.674 60.077 56.287 0.193 0.000 0.928 66 K CB -0.254 32.311 32.500 0.108 0.000 0.713 66 K HN -0.179 8.167 8.250 0.161 0.000 0.442 67 K N -0.283 120.218 120.400 0.169 0.000 2.002 67 K HA -0.287 4.113 4.320 0.133 0.000 0.209 67 K C 2.733 179.458 176.600 0.209 0.000 1.048 67 K CA 3.220 59.597 56.287 0.150 0.000 0.930 67 K CB -0.047 32.514 32.500 0.102 0.000 0.714 67 K HN -0.789 7.473 8.250 0.138 0.070 0.438 68 I N 0.292 120.994 120.570 0.220 0.000 2.179 68 I HA -0.494 3.961 4.170 0.476 0.000 0.242 68 I C 1.897 178.280 176.117 0.444 0.000 1.088 68 I CA 4.545 66.034 61.300 0.315 0.000 1.357 68 I CB 0.115 38.109 38.000 -0.011 0.000 1.051 68 I HN 0.374 8.680 8.210 0.159 0.000 0.409 69 Y N 1.004 121.502 120.300 0.329 0.000 2.145 69 Y HA -0.641 4.158 4.550 0.414 0.000 0.286 69 Y C 1.433 177.464 175.900 0.218 0.000 1.145 69 Y CA 4.550 62.847 58.100 0.329 0.000 1.148 69 Y CB 0.032 38.658 38.460 0.276 0.000 0.981 69 Y HN 0.708 9.177 8.280 0.514 0.119 0.507 70 N N -3.509 115.432 118.700 0.401 0.000 2.309 70 N HA -0.358 4.519 4.740 0.229 0.000 0.182 70 N C 1.804 177.356 175.510 0.070 0.000 1.018 70 N CA 2.785 55.970 53.050 0.225 0.000 0.876 70 N CB -0.448 38.161 38.487 0.203 0.000 0.972 70 N HN 0.302 8.826 8.380 0.449 0.126 0.434 71 E N -0.533 119.714 120.200 0.078 0.000 2.057 71 E HA -0.181 4.085 4.350 -0.140 0.000 0.190 71 E C 1.786 178.223 176.600 -0.272 0.000 0.969 71 E CA 2.695 59.026 56.400 -0.116 0.000 0.812 71 E CB 0.715 30.343 29.700 -0.120 0.000 0.777 71 E HN -0.077 8.167 8.360 0.183 0.225 0.455 72 F N -5.452 114.548 119.950 0.083 0.000 2.622 72 F HA 0.115 4.686 4.527 0.073 0.000 0.288 72 F C 1.143 176.927 175.800 -0.027 0.000 1.120 72 F CA 2.383 60.442 58.000 0.098 0.000 1.423 72 F CB 2.084 41.280 39.000 0.327 0.000 1.127 72 F HN 0.558 8.978 8.300 0.416 0.129 0.588 73 I N -3.888 116.694 120.570 0.020 0.000 3.783 73 I HA -0.058 4.020 4.170 -0.152 0.000 0.310 73 I C -0.102 175.766 176.117 -0.415 0.000 1.274 73 I CA -0.857 60.266 61.300 -0.296 0.000 1.294 73 I CB -0.329 37.269 38.000 -0.670 0.000 1.051 73 I HN -0.547 7.597 8.210 0.062 0.104 0.435 74 S N 0.648 116.165 115.700 -0.304 0.000 2.537 74 S HA -0.166 4.199 4.470 -0.175 0.000 0.286 74 S C 1.807 176.347 174.600 -0.100 0.000 1.299 74 S CA -0.216 57.885 58.200 -0.165 0.000 1.067 74 S CB 0.832 63.999 63.200 -0.055 0.000 0.864 74 S HN -0.492 7.689 8.310 -0.215 0.000 0.494 75 V N 2.928 122.805 119.914 -0.062 0.000 2.867 75 V HA -0.264 3.826 4.120 -0.049 0.000 0.260 75 V C 0.328 176.403 176.094 -0.032 0.000 1.099 75 V CA 2.030 64.307 62.300 -0.039 0.000 1.122 75 V CB -0.270 31.544 31.823 -0.015 0.000 0.708 75 V HN 0.568 8.734 8.190 -0.041 0.000 0.490 76 Q N -2.990 116.794 119.800 -0.028 0.000 2.319 76 Q HA 0.003 4.329 4.340 -0.023 0.000 0.202 76 Q C -0.288 175.687 176.000 -0.041 0.000 0.896 76 Q CA -0.533 55.255 55.803 -0.025 0.000 0.942 76 Q CB 0.928 29.660 28.738 -0.010 0.000 1.083 76 Q HN -0.495 7.700 8.270 -0.025 0.059 0.510 77 A N 0.550 123.335 122.820 -0.058 0.000 2.561 77 A HA -0.170 4.094 4.320 -0.093 0.000 0.234 77 A C 1.407 178.942 177.584 -0.082 0.000 1.055 77 A CA 0.924 52.908 52.037 -0.088 0.000 0.756 77 A CB 0.663 19.596 19.000 -0.113 0.000 0.986 77 A HN -0.196 7.701 8.150 -0.060 0.217 0.505 78 T N -1.558 112.939 114.554 -0.095 0.000 3.035 78 T HA -0.236 4.081 4.350 -0.055 0.000 0.268 78 T C 0.606 175.264 174.700 -0.070 0.000 1.109 78 T CA 1.659 63.715 62.100 -0.073 0.000 1.119 78 T CB 0.021 68.847 68.868 -0.071 0.000 0.900 78 T HN 0.470 8.641 8.240 -0.115 0.000 0.503 79 K N 0.461 120.802 120.400 -0.098 0.000 2.842 79 K HA 0.238 4.545 4.320 -0.023 0.000 0.176 79 K C -1.368 175.219 176.600 -0.022 0.000 1.080 79 K CA -1.767 54.489 56.287 -0.052 0.000 0.954 79 K CB -0.113 32.356 32.500 -0.052 0.000 1.203 79 K HN -0.228 7.892 8.250 -0.146 0.042 0.611 80 E N 2.175 122.363 120.200 -0.021 0.000 2.413 80 E HA -0.171 4.173 4.350 -0.010 0.000 0.263 80 E C 0.212 176.825 176.600 0.022 0.000 1.015 80 E CA 0.682 57.077 56.400 -0.008 0.000 0.916 80 E CB 0.810 30.493 29.700 -0.028 0.000 0.947 80 E HN 0.020 8.362 8.360 -0.030 0.000 0.440 81 V N -2.323 117.597 119.914 0.009 0.000 2.716 81 V HA 0.262 4.392 4.120 0.016 0.000 0.304 81 V C -0.632 175.419 176.094 -0.072 0.000 1.053 81 V CA -1.622 60.656 62.300 -0.038 0.000 0.984 81 V CB 1.348 33.052 31.823 -0.198 0.000 1.021 81 V HN -0.407 7.782 8.190 -0.002 0.000 0.467 82 N N 3.739 122.407 118.700 -0.053 0.000 2.406 82 N HA -0.165 4.557 4.740 -0.031 0.000 0.265 82 N C -0.925 174.547 175.510 -0.063 0.000 1.203 82 N CA -0.023 53.004 53.050 -0.038 0.000 0.945 82 N CB -0.760 37.724 38.487 -0.006 0.000 1.165 82 N HN 0.100 8.460 8.380 -0.034 0.000 0.485 83 L N 1.441 122.626 121.223 -0.064 0.000 2.479 83 L HA 0.214 4.522 4.340 -0.053 0.000 0.255 83 L C -0.874 175.973 176.870 -0.038 0.000 1.026 83 L CA -1.519 53.282 54.840 -0.064 0.000 0.842 83 L CB 4.428 46.424 42.059 -0.106 0.000 1.444 83 L HN -0.461 7.736 8.230 -0.054 0.000 0.409 84 D N 1.032 121.416 120.400 -0.027 0.000 2.357 84 D HA 0.032 4.664 4.640 -0.013 0.000 0.242 84 D C 0.858 177.147 176.300 -0.019 0.000 1.153 84 D CA -0.260 53.729 54.000 -0.017 0.000 0.918 84 D CB 0.779 41.573 40.800 -0.010 0.000 1.181 84 D HN 0.220 8.574 8.370 -0.027 0.000 0.435 85 S N 1.020 116.712 115.700 -0.012 0.000 2.447 85 S HA -0.207 4.255 4.470 -0.013 0.000 0.233 85 S C 1.788 176.384 174.600 -0.006 0.000 1.006 85 S CA 3.204 61.398 58.200 -0.010 0.000 0.957 85 S CB -0.067 63.130 63.200 -0.005 0.000 0.773 85 S HN 0.440 8.744 8.310 -0.009 0.000 0.507 86 C N 0.176 119.471 119.300 -0.007 0.000 2.492 86 C HA 0.012 4.471 4.460 -0.002 0.000 0.279 86 C C 1.671 176.655 174.990 -0.011 0.000 1.335 86 C CA 2.163 61.178 59.018 -0.006 0.000 1.734 86 C CB -0.176 27.560 27.740 -0.006 0.000 2.027 86 C HN 0.253 8.443 8.230 -0.008 0.035 0.496 87 T N 3.319 117.863 114.554 -0.016 0.000 2.708 87 T HA -0.310 4.023 4.350 -0.028 0.000 0.266 87 T C 2.158 176.842 174.700 -0.027 0.000 1.037 87 T CA 4.875 66.959 62.100 -0.026 0.000 1.146 87 T CB -0.323 68.528 68.868 -0.028 0.000 0.865 87 T HN -0.057 8.174 8.240 -0.015 0.000 0.435 88 R N -0.028 120.459 120.500 -0.022 0.000 2.073 88 R HA -0.315 4.015 4.340 -0.017 0.000 0.234 88 R C 2.507 178.839 176.300 0.053 0.000 1.134 88 R CA 3.864 59.959 56.100 -0.007 0.000 0.952 88 R CB -0.230 30.051 30.300 -0.032 0.000 0.850 88 R HN -0.648 7.607 8.270 -0.026 0.000 0.433 89 E N -0.859 119.363 120.200 0.038 0.000 2.077 89 E HA -0.354 4.050 4.350 0.091 0.000 0.193 89 E C 2.257 178.875 176.600 0.029 0.000 0.989 89 E CA 2.872 59.303 56.400 0.052 0.000 0.800 89 E CB -0.318 29.398 29.700 0.026 0.000 0.746 89 E HN -0.594 7.776 8.360 0.016 0.000 0.452 90 E N -0.413 119.786 120.200 -0.002 0.000 2.077 90 E HA -0.366 3.968 4.350 -0.027 0.000 0.193 90 E C 2.298 178.861 176.600 -0.062 0.000 0.989 90 E CA 3.168 59.549 56.400 -0.032 0.000 0.800 90 E CB -0.113 29.561 29.700 -0.043 0.000 0.746 90 E HN 0.185 8.356 8.360 -0.004 0.186 0.452 91 T N 0.898 115.412 114.554 -0.067 0.000 2.746 91 T HA -0.357 3.809 4.350 -0.308 0.000 0.267 91 T C 1.757 176.424 174.700 -0.055 0.000 1.039 91 T CA 4.430 66.438 62.100 -0.154 0.000 1.142 91 T CB -0.039 68.740 68.868 -0.149 0.000 0.866 91 T HN -0.133 7.997 8.240 -0.035 0.089 0.444 92 S N 1.716 117.472 115.700 0.093 0.000 2.370 92 S HA -0.277 3.887 4.470 -0.510 0.000 0.226 92 S C 2.640 177.158 174.600 -0.137 0.000 1.033 92 S CA 3.276 61.414 58.200 -0.102 0.000 1.011 92 S CB -0.642 62.606 63.200 0.080 0.000 0.852 92 S HN -0.245 8.092 8.310 0.181 0.081 0.457 93 R N 1.425 121.884 120.500 -0.068 0.000 2.115 93 R HA -0.214 4.089 4.340 -0.062 0.000 0.226 93 R C 2.507 178.765 176.300 -0.070 0.000 1.100 93 R CA 2.967 59.030 56.100 -0.061 0.000 0.980 93 R CB -0.278 29.999 30.300 -0.037 0.000 0.875 93 R HN -0.327 7.921 8.270 -0.036 0.000 0.445 94 N N -0.680 117.968 118.700 -0.088 0.000 2.453 94 N HA -0.181 4.531 4.740 -0.047 0.000 0.183 94 N C 1.726 177.204 175.510 -0.052 0.000 1.041 94 N CA 2.062 55.068 53.050 -0.074 0.000 0.900 94 N CB -0.524 37.888 38.487 -0.124 0.000 0.961 94 N HN -0.224 7.983 8.380 -0.101 0.113 0.443 95 M N -0.818 118.726 119.600 -0.093 0.000 2.202 95 M HA -0.302 4.173 4.480 -0.009 0.000 0.262 95 M C 0.934 177.211 176.300 -0.038 0.000 1.063 95 M CA 1.423 56.679 55.300 -0.072 0.000 1.097 95 M CB -1.104 31.386 32.600 -0.184 0.000 1.382 95 M HN -0.663 7.384 8.290 -0.138 0.160 0.413 96 L N -4.767 116.427 121.223 -0.047 0.000 2.201 96 L HA -0.185 4.140 4.340 -0.026 0.000 0.212 96 L C 0.922 177.786 176.870 -0.009 0.000 1.105 96 L CA 1.472 56.295 54.840 -0.028 0.000 0.775 96 L CB 0.085 42.126 42.059 -0.030 0.000 0.913 96 L HN -0.767 7.409 8.230 -0.064 0.016 0.440 97 E N -3.161 117.037 120.200 -0.003 0.000 3.117 97 E HA 0.235 4.593 4.350 0.013 0.000 0.262 97 E C -2.490 174.132 176.600 0.036 0.000 1.202 97 E CA -3.165 53.242 56.400 0.012 0.000 0.853 97 E CB 1.075 30.778 29.700 0.004 0.000 1.426 97 E HN -0.566 7.626 8.360 -0.013 0.160 0.387 98 P HA -0.046 4.540 4.420 0.169 -0.064 0.265 98 P C -1.073 176.306 177.300 0.132 0.000 1.222 98 P CA 0.135 63.319 63.100 0.139 0.000 0.767 98 P CB 0.196 31.989 31.700 0.155 0.000 0.801 99 T N -0.124 114.533 114.554 0.172 0.000 2.888 99 T HA 0.198 4.600 4.350 0.087 0.000 0.288 99 T C 0.371 175.213 174.700 0.236 0.000 1.063 99 T CA -3.060 59.121 62.100 0.135 0.000 1.010 99 T CB 3.325 72.241 68.868 0.080 0.000 1.214 99 T HN -0.562 7.795 8.240 0.196 0.000 0.533 100 I N -0.434 120.229 120.570 0.154 0.000 2.676 100 I HA -0.155 4.179 4.170 0.272 0.000 0.259 100 I C -0.054 176.200 176.117 0.228 0.000 1.194 100 I CA 1.509 62.928 61.300 0.197 0.000 1.473 100 I CB 0.322 38.363 38.000 0.068 0.000 1.096 100 I HN 0.530 8.791 8.210 0.086 0.000 0.443 101 T N -5.828 108.811 114.554 0.143 0.000 3.144 101 T HA -0.116 4.518 4.350 0.078 -0.237 0.249 101 T C 0.907 175.636 174.700 0.048 0.000 1.089 101 T CA -0.531 61.618 62.100 0.081 0.000 0.989 101 T CB -1.397 67.493 68.868 0.037 0.000 0.992 101 T HN -0.714 7.556 8.240 0.118 0.041 0.540 102 C N 3.180 122.534 119.300 0.090 0.000 2.442 102 C HA -0.292 4.094 4.460 -0.122 0.000 0.279 102 C C 0.275 175.068 174.990 -0.328 0.000 1.237 102 C CA 3.351 62.308 59.018 -0.102 0.000 1.722 102 C CB -1.126 26.610 27.740 -0.007 0.000 2.056 102 C HN -0.464 7.704 8.230 0.229 0.199 0.469 103 F N -4.842 114.927 119.950 -0.302 0.000 2.727 103 F HA 0.065 4.519 4.527 -0.122 0.000 0.302 103 F C 0.643 176.375 175.800 -0.114 0.000 1.097 103 F CA 1.262 59.105 58.000 -0.262 0.000 1.330 103 F CB 0.271 38.924 39.000 -0.578 0.000 1.084 103 F HN -0.147 8.136 8.300 -0.028 0.000 0.578 104 D N 0.982 121.419 120.400 0.061 0.000 2.144 104 D HA -0.341 4.314 4.640 0.025 0.000 0.199 104 D C 1.902 178.216 176.300 0.023 0.000 0.984 104 D CA 3.922 57.943 54.000 0.035 0.000 0.834 104 D CB -0.678 40.137 40.800 0.025 0.000 0.955 104 D HN 0.110 8.360 8.370 0.056 0.154 0.465 105 E N -0.431 119.774 120.200 0.009 0.000 2.110 105 E HA -0.333 4.020 4.350 0.004 0.000 0.193 105 E C 1.421 178.043 176.600 0.038 0.000 0.988 105 E CA 2.982 59.385 56.400 0.006 0.000 0.804 105 E CB -0.180 29.508 29.700 -0.019 0.000 0.745 105 E HN -0.546 7.802 8.360 -0.009 0.006 0.458 106 A N -1.459 121.405 122.820 0.072 0.000 1.898 106 A HA -0.270 4.086 4.320 0.059 0.000 0.216 106 A C 1.980 179.694 177.584 0.216 0.000 1.181 106 A CA 2.875 54.992 52.037 0.135 0.000 0.620 106 A CB -0.917 18.240 19.000 0.261 0.000 0.819 106 A HN -0.038 8.046 8.150 0.053 0.097 0.442 107 Q N -0.804 119.154 119.800 0.264 0.000 2.124 107 Q HA -0.474 4.139 4.340 0.455 0.000 0.202 107 Q C 1.906 178.005 176.000 0.165 0.000 0.977 107 Q CA 3.421 59.386 55.803 0.271 0.000 0.850 107 Q CB -0.199 28.605 28.738 0.112 0.000 0.901 107 Q HN -0.017 8.388 8.270 0.226 0.000 0.429 108 K N -0.506 119.931 120.400 0.062 0.000 2.103 108 K HA -0.367 3.955 4.320 0.004 0.000 0.207 108 K C 2.275 178.950 176.600 0.125 0.000 1.048 108 K CA 3.410 59.727 56.287 0.050 0.000 0.930 108 K CB -0.310 32.198 32.500 0.014 0.000 0.716 108 K HN -0.264 8.009 8.250 0.048 0.006 0.444 109 K N -1.845 118.617 120.400 0.104 0.000 2.097 109 K HA -0.217 4.145 4.320 0.070 0.000 0.205 109 K C 2.406 179.079 176.600 0.121 0.000 1.050 109 K CA 2.603 58.940 56.287 0.084 0.000 0.938 109 K CB -0.518 32.006 32.500 0.040 0.000 0.718 109 K HN -0.601 7.604 8.250 0.091 0.100 0.442 110 I N 0.205 120.883 120.570 0.180 0.000 2.252 110 I HA -0.333 3.916 4.170 0.132 0.000 0.245 110 I C 2.261 178.532 176.117 0.256 0.000 1.102 110 I CA 2.152 63.582 61.300 0.217 0.000 1.385 110 I CB -1.172 37.025 38.000 0.329 0.000 1.064 110 I HN -0.165 8.075 8.210 0.196 0.088 0.414 111 F N 0.518 120.496 119.950 0.047 0.000 2.102 111 F HA -0.329 4.150 4.527 -0.080 0.000 0.298 111 F C 2.764 178.526 175.800 -0.063 0.000 1.105 111 F CA 2.898 60.878 58.000 -0.033 0.000 1.239 111 F CB -0.621 38.367 39.000 -0.020 0.000 0.991 111 F HN 0.598 9.116 8.300 0.543 0.108 0.474 112 N N -0.154 118.639 118.700 0.155 0.000 2.142 112 N HA -0.313 4.437 4.740 0.016 0.000 0.186 112 N C 2.239 177.765 175.510 0.027 0.000 1.023 112 N CA 3.664 56.746 53.050 0.054 0.000 0.852 112 N CB 0.403 38.925 38.487 0.058 0.000 0.998 112 N HN 0.170 8.676 8.380 0.210 0.000 0.424 113 L N 1.155 122.408 121.223 0.051 0.000 1.976 113 L HA -0.312 4.054 4.340 0.044 0.000 0.209 113 L C 1.239 178.140 176.870 0.051 0.000 1.071 113 L CA 3.742 58.612 54.840 0.050 0.000 0.746 113 L CB 0.001 42.095 42.059 0.059 0.000 0.890 113 L HN 0.318 8.482 8.230 0.078 0.113 0.432 114 M N -3.616 116.011 119.600 0.046 0.000 2.159 114 M HA -0.460 4.111 4.480 0.152 0.000 0.263 114 M C 1.982 178.278 176.300 -0.006 0.000 1.063 114 M CA 3.851 59.193 55.300 0.070 0.000 1.110 114 M CB -0.706 31.931 32.600 0.062 0.000 1.374 114 M HN 0.015 8.333 8.290 0.047 0.000 0.411 115 E N 1.038 121.152 120.200 -0.143 0.000 2.072 115 E HA -0.315 3.798 4.350 -0.396 0.000 0.191 115 E C 2.240 178.805 176.600 -0.060 0.000 0.985 115 E CA 2.825 59.075 56.400 -0.251 0.000 0.801 115 E CB 0.023 29.518 29.700 -0.343 0.000 0.750 115 E HN 0.022 8.186 8.360 -0.144 0.110 0.452 116 K N -3.598 116.795 120.400 -0.012 0.000 2.432 116 K HA -0.184 4.150 4.320 0.024 0.000 0.196 116 K C 0.975 177.615 176.600 0.067 0.000 1.038 116 K CA 2.035 58.339 56.287 0.028 0.000 0.986 116 K CB 0.100 32.615 32.500 0.025 0.000 0.782 116 K HN 0.020 8.149 8.250 -0.016 0.111 0.485 117 D N -2.043 118.414 120.400 0.095 0.000 3.099 117 D HA 0.268 4.979 4.640 0.119 0.000 0.291 117 D C 1.071 177.494 176.300 0.205 0.000 1.209 117 D CA 1.679 55.761 54.000 0.137 0.000 1.032 117 D CB 0.999 41.880 40.800 0.135 0.000 1.324 117 D HN -0.382 7.860 8.370 0.084 0.179 0.440 118 S N 2.328 118.181 115.700 0.255 0.000 2.359 118 S HA -0.311 4.451 4.470 0.487 0.000 0.224 118 S C 1.763 176.501 174.600 0.230 0.000 1.035 118 S CA 3.771 62.181 58.200 0.351 0.000 1.018 118 S CB -0.253 63.222 63.200 0.458 0.000 0.876 118 S HN 0.098 8.438 8.310 0.216 0.099 0.448 119 Y N 2.472 122.751 120.300 -0.036 0.000 2.128 119 Y HA -0.364 4.101 4.550 -0.141 0.000 0.284 119 Y C 2.084 177.958 175.900 -0.044 0.000 1.154 119 Y CA 3.824 61.867 58.100 -0.094 0.000 1.149 119 Y CB -0.381 37.998 38.460 -0.135 0.000 0.976 119 Y HN -0.223 8.238 8.280 0.303 0.000 0.505 120 R N -2.644 117.938 120.500 0.136 0.000 2.081 120 R HA -0.346 4.012 4.340 0.030 0.000 0.235 120 R C 2.663 178.982 176.300 0.032 0.000 1.131 120 R CA 2.942 59.078 56.100 0.061 0.000 0.960 120 R CB -0.785 29.561 30.300 0.076 0.000 0.856 120 R HN -0.262 8.114 8.270 0.177 0.000 0.436 121 R N -1.309 119.239 120.500 0.080 0.000 2.090 121 R HA -0.219 4.171 4.340 0.084 0.000 0.228 121 R C 2.408 178.660 176.300 -0.080 0.000 1.110 121 R CA 2.679 58.829 56.100 0.083 0.000 0.973 121 R CB -0.273 30.202 30.300 0.293 0.000 0.869 121 R HN -0.055 8.224 8.270 0.129 0.068 0.440 122 F N 0.711 120.439 119.950 -0.371 0.000 2.095 122 F HA -0.321 3.877 4.527 -0.548 0.000 0.298 122 F C 3.274 178.835 175.800 -0.399 0.000 1.104 122 F CA 3.998 61.708 58.000 -0.482 0.000 1.232 122 F CB 0.041 38.699 39.000 -0.570 0.000 0.987 122 F HN 0.663 8.756 8.300 -0.004 0.204 0.475 123 L N -3.065 117.959 121.223 -0.332 0.000 2.042 123 L HA -0.392 3.135 4.340 -1.355 0.000 0.210 123 L C 0.872 177.612 176.870 -0.218 0.000 1.076 123 L CA 2.759 57.245 54.840 -0.590 0.000 0.749 123 L CB -0.273 41.532 42.059 -0.422 0.000 0.893 123 L HN -0.114 7.966 8.230 -0.249 0.000 0.432 124 K N -5.253 115.086 120.400 -0.102 0.000 2.404 124 K HA -0.044 4.278 4.320 0.004 0.000 0.194 124 K C -0.285 176.322 176.600 0.012 0.000 1.023 124 K CA -0.184 56.094 56.287 -0.015 0.000 1.094 124 K CB 0.379 32.881 32.500 0.004 0.000 0.841 124 K HN -0.674 7.431 8.250 -0.105 0.083 0.523 125 S N 0.297 115.985 115.700 -0.020 0.000 2.585 125 S HA 0.067 4.582 4.470 0.076 0.000 0.273 125 S C 0.876 175.503 174.600 0.045 0.000 1.339 125 S CA -0.442 57.767 58.200 0.015 0.000 1.028 125 S CB 1.516 64.623 63.200 -0.155 0.000 0.906 125 S HN -0.293 7.744 8.310 -0.089 0.220 0.528 126 R N 2.263 122.771 120.500 0.014 0.000 2.096 126 R HA -0.281 4.025 4.340 -0.058 0.000 0.235 126 R C 1.881 178.098 176.300 -0.139 0.000 1.127 126 R CA 3.723 59.760 56.100 -0.105 0.000 0.968 126 R CB -0.427 29.732 30.300 -0.235 0.000 0.861 126 R HN 0.790 9.088 8.270 0.047 0.000 0.440 127 F N -1.680 118.238 119.950 -0.053 0.000 2.069 127 F HA -0.293 4.222 4.527 -0.020 0.000 0.298 127 F C 2.165 177.961 175.800 -0.007 0.000 1.113 127 F CA 4.147 62.119 58.000 -0.045 0.000 1.214 127 F CB -0.813 38.127 39.000 -0.100 0.000 0.978 127 F HN -0.102 8.264 8.300 0.129 0.011 0.474 128 Y N -0.303 120.033 120.300 0.061 0.000 2.145 128 Y HA -0.439 4.229 4.550 0.198 0.000 0.286 128 Y C 2.313 178.228 175.900 0.025 0.000 1.145 128 Y CA 4.079 62.232 58.100 0.088 0.000 1.148 128 Y CB 0.080 38.581 38.460 0.069 0.000 0.981 128 Y HN -0.720 7.666 8.280 0.177 0.000 0.507 129 L N -0.183 121.137 121.223 0.163 0.000 2.017 129 L HA -0.444 4.058 4.340 0.088 -0.109 0.208 129 L C 1.673 178.504 176.870 -0.064 0.000 1.073 129 L CA 3.037 57.910 54.840 0.054 0.000 0.745 129 L CB -0.302 41.790 42.059 0.055 0.000 0.894 129 L HN -0.234 8.124 8.230 0.214 0.000 0.432 130 D N -2.006 118.353 120.400 -0.069 0.000 2.104 130 D HA -0.277 4.315 4.640 -0.081 0.000 0.194 130 D C 2.818 179.055 176.300 -0.105 0.000 0.994 130 D CA 3.098 57.047 54.000 -0.086 0.000 0.830 130 D CB 0.042 40.783 40.800 -0.098 0.000 0.959 130 D HN -0.075 8.151 8.370 -0.053 0.112 0.452 131 L N -4.873 116.278 121.223 -0.120 0.000 2.201 131 L HA -0.136 4.129 4.340 -0.125 0.000 0.212 131 L C 1.047 177.735 176.870 -0.303 0.000 1.105 131 L CA 1.901 56.634 54.840 -0.178 0.000 0.775 131 L CB 0.328 42.290 42.059 -0.162 0.000 0.913 131 L HN -0.164 8.019 8.230 -0.079 0.000 0.440 132 T N -3.444 110.875 114.554 -0.391 0.000 3.378 132 T HA 0.095 4.231 4.350 -0.356 0.000 0.359 132 T C -0.843 173.742 174.700 -0.192 0.000 1.815 132 T CA -1.768 60.084 62.100 -0.413 0.000 1.509 132 T CB -0.404 67.960 68.868 -0.840 0.000 1.049 132 T HN 0.110 7.896 8.240 -0.352 0.243 0.705 133 N N 0.000 118.619 118.700 -0.135 0.000 1.763 133 N HA 0.000 4.706 4.740 -0.057 0.000 0.220 133 N CA 0.000 53.005 53.050 -0.075 0.000 0.885 133 N CB 0.000 38.447 38.487 -0.066 0.000 1.341 133 N HN 0.000 8.292 8.380 -0.147 0.000 0.667