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 1obu_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKIPDFVVPG KcASVDRNKL WAEQTPNRNS YAGVWYQFAL TNNPYQLIEK DATA SEQUENCE cVRNEYSFDG KQFVIESTGI AYDGNLLKRN GKLYPNPFGE PHLSIDYENS DATA SEQUENCE FAAPLVILET DYSNYAcLYS cIDYNFGYHS DFSFIFSRSA NLADQYVKKc DATA SEQUENCE EAAFKNINVD TTRFVKTVQG SScPYDTQKT L 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 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.276 176.300 -0.040 0.000 2.045 1 D CA 0.000 53.978 54.000 -0.036 0.000 0.868 1 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 2 K N 1.088 121.454 120.400 -0.056 0.000 2.262 2 K HA 0.660 5.001 4.320 0.035 0.000 0.282 2 K C -0.438 176.100 176.600 -0.103 0.000 1.066 2 K CA -0.578 55.668 56.287 -0.068 0.000 0.901 2 K CB 0.254 32.716 32.500 -0.063 0.000 1.089 2 K HN 0.598 8.848 8.250 -0.000 0.000 0.476 3 I N 0.572 121.070 120.570 -0.120 0.000 2.957 3 I HA 0.698 4.889 4.170 0.035 0.000 0.310 3 I C -2.232 173.749 176.117 -0.226 0.000 1.063 3 I CA -2.943 58.248 61.300 -0.181 0.000 1.033 3 I CB 1.669 39.547 38.000 -0.204 0.000 1.230 3 I HN 0.411 8.621 8.210 -0.000 0.000 0.447 4 P HA 0.084 4.505 4.420 -0.000 0.000 0.267 4 P C -0.420 176.582 177.300 -0.497 0.000 1.200 4 P CA 0.052 62.831 63.100 -0.536 0.000 0.772 4 P CB 0.374 31.424 31.700 -1.084 0.000 0.855 5 D N 0.875 121.065 120.400 -0.351 0.000 2.350 5 D HA -0.167 4.494 4.640 0.035 0.000 0.216 5 D C 0.969 177.162 176.300 -0.177 0.000 0.968 5 D CA 0.850 54.734 54.000 -0.194 0.000 0.894 5 D CB -0.973 39.777 40.800 -0.084 0.000 0.909 5 D HN 0.475 8.845 8.370 -0.000 0.000 0.520 6 F N -0.683 119.216 119.950 -0.084 0.000 2.732 6 F HA 0.387 4.935 4.527 0.035 0.000 0.303 6 F C -0.051 175.666 175.800 -0.138 0.000 1.110 6 F CA -1.031 56.874 58.000 -0.159 0.000 1.355 6 F CB -0.379 38.533 39.000 -0.146 0.000 1.081 6 F HN -0.248 8.052 8.300 -0.000 0.000 0.565 7 V N 2.754 122.537 119.914 -0.218 0.000 2.334 7 V HA 0.483 4.624 4.120 0.035 0.000 0.281 7 V C -0.297 175.812 176.094 0.025 0.000 1.016 7 V CA -0.883 61.407 62.300 -0.016 0.000 0.832 7 V CB 1.313 33.085 31.823 -0.085 0.000 0.999 7 V HN 0.055 8.245 8.190 -0.000 0.000 0.439 8 V N 6.923 126.801 119.914 -0.060 0.000 2.604 8 V HA 0.490 4.631 4.120 0.035 0.000 0.305 8 V C -2.487 173.553 176.094 -0.090 0.000 1.043 8 V CA -2.476 59.756 62.300 -0.113 0.000 0.888 8 V CB 2.267 33.823 31.823 -0.445 0.000 0.995 8 V HN 0.618 8.808 8.190 -0.000 0.000 0.429 9 P HA 0.389 4.809 4.420 -0.000 0.000 0.268 9 P C 0.420 177.624 177.300 -0.161 0.000 1.205 9 P CA 1.257 64.012 63.100 -0.574 0.000 0.771 9 P CB 0.490 31.898 31.700 -0.486 0.000 0.858 10 G N 1.296 110.012 108.800 -0.141 0.000 2.631 10 G HA2 -0.120 3.862 3.960 0.035 0.000 0.504 10 G HA3 -0.120 3.862 3.960 0.035 0.000 0.504 10 G C -1.264 173.707 174.900 0.120 0.000 1.306 10 G CA -0.848 44.261 45.100 0.014 0.000 0.897 10 G HN 0.541 8.831 8.290 -0.000 0.000 0.520 11 K N -0.879 119.483 120.400 -0.064 0.000 2.123 11 K HA 0.573 4.914 4.320 0.035 0.000 0.259 11 K C 0.707 177.022 176.600 -0.474 0.000 0.960 11 K CA -0.485 55.707 56.287 -0.158 0.000 0.872 11 K CB 1.356 33.792 32.500 -0.107 0.000 1.079 11 K HN 0.722 8.972 8.250 -0.000 0.000 0.440 12 c N 2.438 120.761 118.600 -0.463 0.000 2.608 12 c HA 0.021 4.612 4.570 0.035 0.000 0.407 12 c C 1.067 175.000 174.090 -0.263 0.000 1.322 12 c CA -0.446 55.606 56.329 -0.463 0.000 1.778 12 c CB -0.843 41.558 42.510 -0.182 0.000 2.654 12 c HN 0.802 9.032 8.230 -0.000 0.000 0.622 13 A N 2.872 125.593 122.820 -0.166 0.000 2.386 13 A HA 0.391 4.732 4.320 0.035 0.000 0.248 13 A C 1.454 179.011 177.584 -0.045 0.000 1.082 13 A CA 0.568 52.552 52.037 -0.088 0.000 0.789 13 A CB 0.202 19.161 19.000 -0.069 0.000 1.025 13 A HN 1.111 9.261 8.150 -0.000 0.000 0.490 14 S N 0.970 116.641 115.700 -0.048 0.000 2.344 14 S HA -0.037 4.454 4.470 0.035 0.000 0.217 14 S C 0.582 175.170 174.600 -0.021 0.000 1.033 14 S CA 1.330 59.511 58.200 -0.033 0.000 1.017 14 S CB -0.930 62.250 63.200 -0.032 0.000 0.941 14 S HN 1.867 10.177 8.310 -0.000 0.000 0.430 15 V N 2.336 122.230 119.914 -0.034 0.000 3.605 15 V HA -0.158 3.983 4.120 0.035 0.000 0.507 15 V C -0.330 175.763 176.094 -0.001 0.000 0.682 15 V CA 0.777 63.062 62.300 -0.025 0.000 2.051 15 V CB -1.109 30.710 31.823 -0.007 0.000 2.472 15 V HN 0.774 8.964 8.190 -0.000 0.000 0.509 16 D N 5.164 125.563 120.400 -0.001 0.000 2.551 16 D HA 0.208 4.869 4.640 0.035 0.000 0.223 16 D C 1.333 177.657 176.300 0.040 0.000 1.144 16 D CA -0.054 53.955 54.000 0.014 0.000 1.025 16 D CB 0.259 41.063 40.800 0.007 0.000 1.085 16 D HN 0.533 8.903 8.370 -0.000 0.000 0.506 17 R N 1.356 121.888 120.500 0.053 0.000 2.148 17 R HA -0.032 4.329 4.340 0.035 0.000 0.223 17 R C 1.555 177.930 176.300 0.126 0.000 1.088 17 R CA 0.539 56.696 56.100 0.095 0.000 0.985 17 R CB 0.135 30.487 30.300 0.086 0.000 0.880 17 R HN 0.358 8.628 8.270 -0.000 0.000 0.451 18 N N 1.050 119.797 118.700 0.078 0.000 2.142 18 N HA -0.182 4.579 4.740 0.035 0.000 0.186 18 N C 1.606 177.205 175.510 0.148 0.000 1.023 18 N CA 0.997 54.104 53.050 0.095 0.000 0.852 18 N CB -0.108 38.407 38.487 0.048 0.000 0.998 18 N HN 0.238 8.618 8.380 -0.000 0.000 0.424 19 K N 1.443 121.904 120.400 0.101 0.000 2.009 19 K HA -0.094 4.247 4.320 0.035 0.000 0.210 19 K C 2.122 178.784 176.600 0.103 0.000 1.049 19 K CA 0.986 57.324 56.287 0.084 0.000 0.929 19 K CB -0.176 32.354 32.500 0.049 0.000 0.714 19 K HN 0.092 8.342 8.250 -0.000 0.000 0.440 20 L N -0.196 121.096 121.223 0.115 0.000 2.093 20 L HA -0.186 4.176 4.340 0.035 0.000 0.208 20 L C 2.572 179.539 176.870 0.161 0.000 1.085 20 L CA 1.066 55.968 54.840 0.104 0.000 0.755 20 L CB -0.568 41.546 42.059 0.091 0.000 0.904 20 L HN 0.493 8.723 8.230 -0.000 0.000 0.435 21 W N 1.144 122.450 121.300 0.011 0.000 2.381 21 W HA -0.199 4.484 4.660 0.037 0.000 0.301 21 W C 2.460 178.990 176.519 0.018 0.000 1.205 21 W CA 1.644 59.000 57.345 0.018 0.000 1.285 21 W CB 0.005 29.482 29.460 0.028 0.000 1.133 21 W HN 0.172 8.352 8.180 -0.000 0.000 0.521 22 A N 0.658 123.606 122.820 0.213 0.000 1.940 22 A HA -0.247 4.094 4.320 0.035 0.000 0.219 22 A C 1.819 179.404 177.584 0.002 0.000 1.176 22 A CA 1.987 54.079 52.037 0.092 0.000 0.631 22 A CB -0.878 18.186 19.000 0.107 0.000 0.814 22 A HN 0.464 8.614 8.150 -0.000 0.000 0.446 23 E N -0.749 119.461 120.200 0.016 0.000 2.107 23 E HA -0.171 4.200 4.350 0.035 0.000 0.191 23 E C 2.236 178.823 176.600 -0.022 0.000 0.982 23 E CA 1.282 57.686 56.400 0.006 0.000 0.809 23 E CB -0.105 29.611 29.700 0.026 0.000 0.756 23 E HN 0.761 9.121 8.360 -0.000 0.000 0.459 24 Q N -0.328 119.426 119.800 -0.076 0.000 2.302 24 Q HA -0.002 4.359 4.340 0.035 0.000 0.202 24 Q C 2.027 177.882 176.000 -0.242 0.000 0.936 24 Q CA 1.001 56.739 55.803 -0.108 0.000 0.886 24 Q CB 0.303 28.950 28.738 -0.151 0.000 0.986 24 Q HN 0.136 8.406 8.270 -0.000 0.000 0.487 25 T N 1.887 116.209 114.554 -0.387 0.000 2.699 25 T HA -0.125 4.246 4.350 0.035 0.000 0.268 25 T C -0.965 173.593 174.700 -0.237 0.000 1.036 25 T CA 1.364 63.215 62.100 -0.415 0.000 1.147 25 T CB -1.080 67.518 68.868 -0.449 0.000 0.862 25 T HN 0.256 8.496 8.240 -0.000 0.000 0.446 26 P HA 0.138 4.558 4.420 -0.000 0.000 0.236 26 P C 0.787 177.987 177.300 -0.167 0.000 1.177 26 P CA 0.592 63.613 63.100 -0.133 0.000 0.773 26 P CB 0.097 31.739 31.700 -0.096 0.000 0.878 27 N N -0.583 117.991 118.700 -0.209 0.000 2.268 27 N HA 0.094 4.855 4.740 0.035 0.000 0.204 27 N C 1.392 176.731 175.510 -0.285 0.000 1.124 27 N CA -0.040 52.820 53.050 -0.316 0.000 0.838 27 N CB -0.014 38.202 38.487 -0.451 0.000 0.994 27 N HN 0.028 8.408 8.380 -0.000 0.000 0.489 28 R N 1.113 121.437 120.500 -0.294 0.000 2.096 28 R HA -0.039 4.322 4.340 0.035 0.000 0.240 28 R C 1.407 177.495 176.300 -0.353 0.000 1.139 28 R CA 0.796 56.663 56.100 -0.389 0.000 0.952 28 R CB -0.645 29.073 30.300 -0.971 0.000 0.854 28 R HN 0.358 8.628 8.270 -0.000 0.000 0.436 29 N N 0.569 119.028 118.700 -0.402 0.000 2.205 29 N HA -0.093 4.668 4.740 0.035 0.000 0.186 29 N C 1.448 176.943 175.510 -0.026 0.000 1.015 29 N CA 1.187 54.145 53.050 -0.153 0.000 0.862 29 N CB -0.010 38.442 38.487 -0.059 0.000 0.986 29 N HN 0.116 8.496 8.380 -0.000 0.000 0.429 30 S N -0.415 115.226 115.700 -0.100 0.000 2.489 30 S HA -0.052 4.439 4.470 0.035 0.000 0.228 30 S C 1.478 176.152 174.600 0.123 0.000 0.995 30 S CA 0.012 58.152 58.200 -0.100 0.000 0.934 30 S CB -0.071 62.904 63.200 -0.376 0.000 0.771 30 S HN 0.416 8.726 8.310 -0.000 0.000 0.522 31 Y N 2.526 122.924 120.300 0.164 0.000 2.457 31 Y HA 0.352 4.924 4.550 0.036 0.000 0.292 31 Y C 1.279 177.319 175.900 0.233 0.000 1.125 31 Y CA -0.150 58.148 58.100 0.330 0.000 1.254 31 Y CB -0.555 38.042 38.460 0.229 0.000 1.012 31 Y HN 0.212 8.492 8.280 -0.000 0.000 0.555 32 A N 0.119 123.096 122.820 0.261 0.000 2.281 32 A HA 0.490 4.832 4.320 0.035 0.000 0.271 32 A C 1.148 178.703 177.584 -0.049 0.000 1.196 32 A CA 0.572 52.751 52.037 0.237 0.000 0.807 32 A CB -1.051 18.168 19.000 0.366 0.000 1.138 32 A HN 0.976 9.126 8.150 -0.000 0.000 0.506 33 G N -2.769 106.041 108.800 0.016 0.000 2.512 33 G HA2 0.119 4.101 3.960 0.035 0.000 0.210 33 G HA3 0.119 4.101 3.960 0.035 0.000 0.210 33 G C -0.486 174.316 174.900 -0.163 0.000 1.295 33 G CA -0.325 44.703 45.100 -0.120 0.000 0.934 33 G HN 1.633 9.923 8.290 -0.000 0.000 0.554 34 V N 0.290 120.028 119.914 -0.293 0.000 2.439 34 V HA 0.686 4.827 4.120 0.035 0.000 0.282 34 V C -0.348 175.475 176.094 -0.451 0.000 1.039 34 V CA 0.071 62.185 62.300 -0.311 0.000 0.913 34 V CB 1.303 32.943 31.823 -0.304 0.000 0.983 34 V HN 0.628 8.818 8.190 -0.000 0.000 0.460 35 W N 3.377 124.413 121.300 -0.440 0.000 2.739 35 W HA 0.625 5.308 4.660 0.037 0.000 0.331 35 W C -0.986 175.133 176.519 -0.668 0.000 1.049 35 W CA -0.633 56.434 57.345 -0.464 0.000 1.234 35 W CB 1.706 30.851 29.460 -0.525 0.000 1.404 35 W HN 0.446 8.626 8.180 -0.000 0.000 0.477 36 Y N 1.442 121.701 120.300 -0.068 0.000 2.334 36 Y HA 0.218 4.789 4.550 0.035 0.000 0.328 36 Y C 0.518 176.336 175.900 -0.137 0.000 1.130 36 Y CA -1.019 57.019 58.100 -0.103 0.000 1.163 36 Y CB 1.162 39.612 38.460 -0.017 0.000 1.207 36 Y HN 0.278 8.558 8.280 -0.000 0.000 0.471 37 Q N 3.237 123.033 119.800 -0.006 0.000 2.307 37 Q HA 0.066 4.427 4.340 0.035 0.000 0.261 37 Q C 0.022 176.210 176.000 0.313 0.000 1.051 37 Q CA -0.090 55.798 55.803 0.141 0.000 0.911 37 Q CB 0.217 29.054 28.738 0.165 0.000 1.227 37 Q HN 0.888 9.158 8.270 -0.000 0.000 0.418 38 F N 3.982 124.095 119.950 0.272 0.000 2.219 38 F HA 0.290 4.838 4.527 0.035 0.000 0.294 38 F C 0.075 176.002 175.800 0.213 0.000 1.086 38 F CA 0.920 59.055 58.000 0.226 0.000 1.330 38 F CB 0.498 39.631 39.000 0.221 0.000 1.047 38 F HN 0.574 8.874 8.300 -0.000 0.000 0.495 39 A N 0.159 123.132 122.820 0.255 0.000 2.612 39 A HA 0.641 4.982 4.320 0.035 0.000 0.293 39 A C -1.675 176.156 177.584 0.411 0.000 1.075 39 A CA -0.356 51.804 52.037 0.206 0.000 0.680 39 A CB 1.062 20.153 19.000 0.152 0.000 1.279 39 A HN 0.464 8.614 8.150 -0.000 0.000 0.411 40 L N -1.098 120.322 121.223 0.327 0.000 2.479 40 L HA 0.942 5.303 4.340 0.035 0.000 0.255 40 L C -0.149 176.650 176.870 -0.119 0.000 1.026 40 L CA -0.575 54.343 54.840 0.130 0.000 0.842 40 L CB 1.898 43.958 42.059 0.001 0.000 1.444 40 L HN 0.904 9.134 8.230 -0.000 0.000 0.409 41 T N -1.333 112.928 114.554 -0.488 0.000 2.910 41 T HA 0.193 4.564 4.350 0.035 0.000 0.293 41 T C 0.378 174.963 174.700 -0.192 0.000 1.015 41 T CA -0.436 61.378 62.100 -0.476 0.000 1.094 41 T CB 0.634 69.111 68.868 -0.652 0.000 0.968 41 T HN 0.717 8.957 8.240 -0.000 0.000 0.521 42 N N 2.663 121.316 118.700 -0.079 0.000 2.142 42 N HA -0.120 4.641 4.740 0.035 0.000 0.282 42 N C -0.676 174.824 175.510 -0.016 0.000 1.342 42 N CA 0.619 53.689 53.050 0.032 0.000 0.831 42 N CB -0.502 38.094 38.487 0.181 0.000 1.083 42 N HN 0.747 9.127 8.380 -0.000 0.000 0.492 43 N N 4.784 123.439 118.700 -0.075 0.000 2.577 43 N HA 0.269 5.030 4.740 0.035 0.000 0.275 43 N C -2.322 173.016 175.510 -0.286 0.000 1.091 43 N CA -1.450 51.502 53.050 -0.165 0.000 0.843 43 N CB 1.580 40.043 38.487 -0.039 0.000 1.295 43 N HN 0.392 8.772 8.380 -0.000 0.000 0.530 44 P HA 0.030 4.450 4.420 -0.000 0.000 0.242 44 P C 0.072 177.075 177.300 -0.496 0.000 1.197 44 P CA 0.570 63.350 63.100 -0.533 0.000 0.765 44 P CB 0.129 31.430 31.700 -0.664 0.000 0.936 45 Y N -0.636 119.564 120.300 -0.167 0.000 2.458 45 Y HA 0.239 4.809 4.550 0.033 0.000 0.254 45 Y C 1.429 177.281 175.900 -0.080 0.000 1.120 45 Y CA -0.486 57.568 58.100 -0.077 0.000 1.282 45 Y CB -0.429 38.006 38.460 -0.042 0.000 1.109 45 Y HN -0.045 8.235 8.280 -0.000 0.000 0.526 46 Q N 1.552 121.392 119.800 0.067 0.000 2.323 46 Q HA 0.203 4.564 4.340 0.035 0.000 0.257 46 Q C 0.222 176.318 176.000 0.160 0.000 1.022 46 Q CA 0.401 56.251 55.803 0.079 0.000 0.919 46 Q CB 0.546 29.367 28.738 0.140 0.000 1.220 46 Q HN 0.514 8.784 8.270 -0.000 0.000 0.427 47 L N 4.015 125.306 121.223 0.114 0.000 2.509 47 L HA 0.228 4.589 4.340 0.035 0.000 0.222 47 L C 0.268 177.272 176.870 0.224 0.000 1.123 47 L CA 0.082 55.039 54.840 0.194 0.000 0.856 47 L CB -0.074 42.046 42.059 0.101 0.000 0.985 47 L HN 0.609 8.839 8.230 -0.000 0.000 0.456 48 I N -0.071 120.565 120.570 0.111 0.000 2.321 48 I HA 0.073 4.264 4.170 0.035 0.000 0.291 48 I C 1.110 177.169 176.117 -0.096 0.000 0.998 48 I CA 0.023 61.327 61.300 0.006 0.000 1.227 48 I CB 1.939 39.945 38.000 0.010 0.000 1.368 48 I HN 0.064 8.274 8.210 -0.000 0.000 0.466 49 E N 5.788 125.777 120.200 -0.352 0.000 2.127 49 E HA 0.107 4.478 4.350 0.035 0.000 0.191 49 E C 0.133 176.599 176.600 -0.222 0.000 0.964 49 E CA 0.719 56.804 56.400 -0.524 0.000 0.832 49 E CB 0.673 29.691 29.700 -1.137 0.000 0.790 49 E HN 0.547 8.907 8.360 -0.000 0.000 0.465 50 K N -1.091 119.216 120.400 -0.155 0.000 2.444 50 K HA 0.351 4.692 4.320 0.035 0.000 0.252 50 K C -0.383 176.225 176.600 0.013 0.000 0.993 50 K CA -0.507 55.743 56.287 -0.061 0.000 0.847 50 K CB 2.087 34.537 32.500 -0.082 0.000 1.340 50 K HN 0.095 8.345 8.250 -0.000 0.000 0.446 51 c N 0.483 119.130 118.600 0.077 0.000 4.356 51 c HA -0.114 4.477 4.570 0.035 0.000 0.296 51 c C 0.530 174.782 174.090 0.269 0.000 1.424 51 c CA -0.321 56.130 56.329 0.204 0.000 2.000 51 c CB -3.077 39.483 42.510 0.084 0.000 1.262 51 c HN 0.473 8.703 8.230 -0.000 0.000 0.789 52 V N 1.455 121.476 119.914 0.178 0.000 2.485 52 V HA 0.243 4.385 4.120 0.035 0.000 0.287 52 V C 0.674 176.809 176.094 0.068 0.000 1.022 52 V CA 0.812 63.176 62.300 0.107 0.000 1.067 52 V CB 0.759 32.629 31.823 0.078 0.000 0.967 52 V HN 0.562 8.752 8.190 -0.000 0.000 0.479 53 R N 4.638 125.133 120.500 -0.009 0.000 2.483 53 R HA 0.386 4.748 4.340 0.035 0.000 0.303 53 R C -1.061 175.139 176.300 -0.166 0.000 0.987 53 R CA -0.517 55.462 56.100 -0.200 0.000 0.881 53 R CB 0.955 31.168 30.300 -0.145 0.000 1.177 53 R HN 0.773 9.043 8.270 -0.000 0.000 0.451 54 N N 3.436 122.006 118.700 -0.217 0.000 2.446 54 N HA 0.113 4.874 4.740 0.035 0.000 0.265 54 N C -1.316 174.240 175.510 0.076 0.000 0.975 54 N CA -0.455 52.585 53.050 -0.017 0.000 0.928 54 N CB 2.239 40.801 38.487 0.126 0.000 1.160 54 N HN 0.602 8.982 8.380 -0.000 0.000 0.495 55 E N 2.534 122.769 120.200 0.059 0.000 2.109 55 E HA 0.220 4.591 4.350 0.035 0.000 0.278 55 E C -1.161 175.538 176.600 0.165 0.000 0.954 55 E CA -0.496 55.958 56.400 0.090 0.000 0.779 55 E CB 0.578 30.281 29.700 0.005 0.000 1.093 55 E HN 0.335 8.695 8.360 -0.000 0.000 0.401 56 Y N 1.861 122.188 120.300 0.044 0.000 2.331 56 Y HA 0.311 4.882 4.550 0.035 0.000 0.338 56 Y C -0.085 175.948 175.900 0.221 0.000 0.992 56 Y CA -0.741 57.448 58.100 0.148 0.000 1.121 56 Y CB 2.000 40.539 38.460 0.133 0.000 1.184 56 Y HN 0.317 8.597 8.280 -0.000 0.000 0.469 57 S N 4.095 120.014 115.700 0.365 0.000 2.472 57 S HA 0.539 5.031 4.470 0.035 0.000 0.303 57 S C -1.414 173.435 174.600 0.415 0.000 1.099 57 S CA -0.677 57.715 58.200 0.320 0.000 1.077 57 S CB 1.186 64.478 63.200 0.154 0.000 1.031 57 S HN 0.441 8.751 8.310 -0.000 0.000 0.487 58 F N 3.570 123.605 119.950 0.142 0.000 2.467 58 F HA 0.444 4.992 4.527 0.035 0.000 0.336 58 F C 0.120 175.862 175.800 -0.096 0.000 1.123 58 F CA -1.405 56.540 58.000 -0.093 0.000 0.964 58 F CB 1.302 40.171 39.000 -0.219 0.000 1.136 58 F HN 0.633 8.933 8.300 -0.000 0.000 0.447 59 D N 2.398 122.315 120.400 -0.805 0.000 2.402 59 D HA 0.271 4.932 4.640 0.035 0.000 0.216 59 D C 1.456 177.295 176.300 -0.768 0.000 1.128 59 D CA 0.461 54.127 54.000 -0.558 0.000 0.833 59 D CB 0.307 40.917 40.800 -0.317 0.000 0.971 59 D HN 0.885 9.255 8.370 -0.000 0.000 0.503 60 G N 1.526 109.323 108.800 -1.672 0.000 2.268 60 G HA2 -0.403 3.579 3.960 0.035 0.000 0.240 60 G HA3 -0.403 3.579 3.960 0.035 0.000 0.240 60 G C 1.114 175.585 174.900 -0.715 0.000 1.010 60 G CA 0.593 45.047 45.100 -1.076 0.000 0.618 60 G HN 0.603 8.893 8.290 -0.000 0.000 0.516 61 K N 0.139 120.164 120.400 -0.626 0.000 2.329 61 K HA 0.367 4.708 4.320 0.035 0.000 0.198 61 K C 1.096 177.611 176.600 -0.141 0.000 1.085 61 K CA 0.962 57.099 56.287 -0.250 0.000 0.961 61 K CB 0.119 32.523 32.500 -0.160 0.000 0.971 61 K HN 0.710 8.960 8.250 -0.000 0.000 0.502 62 Q N -0.304 119.341 119.800 -0.259 0.000 2.814 62 Q HA 0.366 4.727 4.340 0.035 0.000 0.322 62 Q C -1.415 174.563 176.000 -0.037 0.000 0.888 62 Q CA -1.026 54.788 55.803 0.019 0.000 0.768 62 Q CB 0.895 29.716 28.738 0.137 0.000 1.443 62 Q HN 0.017 8.287 8.270 -0.000 0.000 0.497 63 F N 0.362 120.493 119.950 0.301 0.000 2.443 63 F HA 0.549 5.098 4.527 0.035 0.000 0.335 63 F C -0.280 175.574 175.800 0.089 0.000 1.104 63 F CA -0.913 57.260 58.000 0.290 0.000 1.013 63 F CB 2.179 41.425 39.000 0.409 0.000 1.136 63 F HN 0.228 8.528 8.300 -0.000 0.000 0.470 64 V N 4.814 124.856 119.914 0.213 0.000 2.472 64 V HA 0.421 4.562 4.120 0.035 0.000 0.290 64 V C -0.004 176.059 176.094 -0.052 0.000 1.037 64 V CA -0.689 61.636 62.300 0.043 0.000 0.908 64 V CB 1.642 33.477 31.823 0.020 0.000 0.985 64 V HN 0.516 8.706 8.190 -0.000 0.000 0.454 65 I N 4.049 124.499 120.570 -0.201 0.000 2.433 65 I HA 0.467 4.658 4.170 0.035 0.000 0.292 65 I C -0.285 175.720 176.117 -0.187 0.000 1.001 65 I CA -0.463 60.642 61.300 -0.325 0.000 1.119 65 I CB 1.901 39.565 38.000 -0.560 0.000 1.289 65 I HN 0.608 8.818 8.210 -0.000 0.000 0.438 66 E N 4.770 124.906 120.200 -0.107 0.000 2.114 66 E HA 0.416 4.787 4.350 0.035 0.000 0.266 66 E C -1.134 175.466 176.600 0.000 0.000 0.896 66 E CA -0.506 55.874 56.400 -0.033 0.000 0.750 66 E CB 1.763 31.456 29.700 -0.011 0.000 1.121 66 E HN 0.432 8.792 8.360 -0.000 0.000 0.413 67 S N 1.962 117.701 115.700 0.065 0.000 2.451 67 S HA 0.555 5.046 4.470 0.035 0.000 0.301 67 S C -0.121 174.516 174.600 0.062 0.000 1.116 67 S CA -0.716 57.532 58.200 0.080 0.000 1.093 67 S CB 1.306 64.611 63.200 0.174 0.000 1.017 67 S HN 0.608 8.918 8.310 -0.000 0.000 0.482 68 T N -0.358 114.220 114.554 0.041 0.000 2.896 68 T HA 0.953 5.324 4.350 0.035 0.000 0.297 68 T C -0.066 174.670 174.700 0.061 0.000 1.108 68 T CA -0.419 61.711 62.100 0.049 0.000 1.004 68 T CB 1.881 70.781 68.868 0.052 0.000 1.159 68 T HN 0.999 9.239 8.240 -0.000 0.000 0.499 69 G N 0.493 109.327 108.800 0.057 0.000 2.333 69 G HA2 0.406 4.387 3.960 0.035 0.000 0.288 69 G HA3 0.406 4.387 3.960 0.035 0.000 0.288 69 G C -1.975 172.934 174.900 0.015 0.000 1.286 69 G CA -0.863 44.270 45.100 0.053 0.000 0.865 69 G HN 0.809 9.099 8.290 -0.000 0.000 0.506 70 I N 1.838 122.398 120.570 -0.015 0.000 2.331 70 I HA 0.599 4.790 4.170 0.035 0.000 0.292 70 I C 1.203 177.273 176.117 -0.077 0.000 0.998 70 I CA -0.707 60.569 61.300 -0.039 0.000 1.267 70 I CB 0.451 38.416 38.000 -0.059 0.000 1.386 70 I HN 0.852 9.062 8.210 -0.000 0.000 0.476 71 A N 5.520 128.316 122.820 -0.040 0.000 2.310 71 A HA 0.208 4.549 4.320 0.035 0.000 0.260 71 A C 0.689 178.232 177.584 -0.068 0.000 1.112 71 A CA 0.039 52.062 52.037 -0.024 0.000 0.804 71 A CB -0.021 19.017 19.000 0.064 0.000 1.081 71 A HN 0.662 8.812 8.150 -0.000 0.000 0.499 72 Y N -0.126 120.182 120.300 0.013 0.000 2.384 72 Y HA -0.193 4.378 4.550 0.036 0.000 0.289 72 Y C 1.783 177.689 175.900 0.009 0.000 1.152 72 Y CA 1.990 60.096 58.100 0.010 0.000 1.258 72 Y CB -0.062 38.403 38.460 0.008 0.000 0.979 72 Y HN 0.777 9.057 8.280 -0.000 0.000 0.549 73 D N -1.792 118.690 120.400 0.137 0.000 2.328 73 D HA 0.129 4.790 4.640 0.035 0.000 0.221 73 D C 1.755 178.081 176.300 0.043 0.000 1.072 73 D CA 0.735 54.784 54.000 0.082 0.000 0.850 73 D CB -0.084 40.758 40.800 0.070 0.000 0.922 73 D HN 0.271 8.641 8.370 -0.000 0.000 0.516 74 G N -0.212 108.601 108.800 0.022 0.000 2.175 74 G HA2 -0.263 3.719 3.960 0.035 0.000 0.244 74 G HA3 -0.263 3.719 3.960 0.035 0.000 0.244 74 G C 0.131 175.032 174.900 0.001 0.000 0.982 74 G CA -0.085 45.016 45.100 0.001 0.000 0.641 74 G HN 0.422 8.712 8.290 -0.000 0.000 0.527 75 N N -0.196 118.511 118.700 0.011 0.000 2.476 75 N HA 0.602 5.364 4.740 0.035 0.000 0.276 75 N C 0.584 176.100 175.510 0.009 0.000 1.204 75 N CA -0.495 52.561 53.050 0.011 0.000 0.974 75 N CB 0.882 39.381 38.487 0.020 0.000 1.204 75 N HN 0.219 8.599 8.380 -0.000 0.000 0.543 76 L N 1.052 122.281 121.223 0.011 0.000 2.426 76 L HA 0.281 4.642 4.340 0.035 0.000 0.271 76 L C -0.176 176.709 176.870 0.024 0.000 1.169 76 L CA -0.183 54.666 54.840 0.015 0.000 0.836 76 L CB 0.288 42.358 42.059 0.018 0.000 1.112 76 L HN 0.278 8.508 8.230 -0.000 0.000 0.465 77 L N 3.472 124.712 121.223 0.028 0.000 2.434 77 L HA 0.527 4.888 4.340 0.035 0.000 0.260 77 L C -1.011 175.884 176.870 0.041 0.000 0.983 77 L CA -0.501 54.360 54.840 0.036 0.000 0.820 77 L CB 1.926 44.009 42.059 0.039 0.000 1.361 77 L HN 0.533 8.763 8.230 -0.000 0.000 0.410 78 K N 3.849 124.276 120.400 0.045 0.000 2.397 78 K HA 0.712 5.053 4.320 0.035 0.000 0.253 78 K C -1.305 175.335 176.600 0.067 0.000 0.932 78 K CA -0.639 55.679 56.287 0.052 0.000 0.795 78 K CB 1.397 33.922 32.500 0.042 0.000 1.159 78 K HN 0.750 9.000 8.250 -0.000 0.000 0.424 79 R N 2.667 123.226 120.500 0.098 0.000 2.670 79 R HA 0.373 4.734 4.340 0.035 0.000 0.289 79 R C -0.805 175.592 176.300 0.162 0.000 0.965 79 R CA -1.136 55.059 56.100 0.159 0.000 0.899 79 R CB 1.461 31.896 30.300 0.225 0.000 1.173 79 R HN 0.555 8.825 8.270 -0.000 0.000 0.456 80 N N 0.693 119.452 118.700 0.098 0.000 2.426 80 N HA 0.390 5.151 4.740 0.035 0.000 0.275 80 N C -0.452 174.910 175.510 -0.247 0.000 1.019 80 N CA -0.070 52.956 53.050 -0.040 0.000 0.941 80 N CB 2.117 40.588 38.487 -0.026 0.000 1.123 80 N HN 0.782 9.162 8.380 -0.000 0.000 0.486 81 G N 0.700 109.187 108.800 -0.522 0.000 2.818 81 G HA2 0.692 4.673 3.960 0.035 0.000 0.286 81 G HA3 0.692 4.673 3.960 0.035 0.000 0.286 81 G C -0.993 173.637 174.900 -0.450 0.000 1.364 81 G CA -0.452 44.105 45.100 -0.907 0.000 0.938 81 G HN 0.349 8.639 8.290 -0.000 0.000 0.490 82 K N -1.037 119.146 120.400 -0.361 0.000 2.532 82 K HA 0.564 4.905 4.320 0.035 0.000 0.265 82 K C -1.982 174.551 176.600 -0.113 0.000 0.948 82 K CA -0.718 55.516 56.287 -0.088 0.000 0.842 82 K CB 2.855 35.434 32.500 0.131 0.000 1.392 82 K HN 0.299 8.549 8.250 -0.000 0.000 0.436 83 L N 3.449 124.705 121.223 0.054 0.000 2.404 83 L HA 0.526 4.887 4.340 0.035 0.000 0.272 83 L C -1.855 175.151 176.870 0.227 0.000 0.980 83 L CA -0.287 54.578 54.840 0.042 0.000 0.836 83 L CB 1.011 43.182 42.059 0.187 0.000 1.238 83 L HN 0.613 8.843 8.230 -0.000 0.000 0.408 84 Y N 3.157 123.578 120.300 0.202 0.000 2.588 84 Y HA 0.881 5.452 4.550 0.035 0.000 0.343 84 Y C -2.926 173.095 175.900 0.202 0.000 1.065 84 Y CA -3.564 54.644 58.100 0.180 0.000 1.038 84 Y CB 0.368 38.884 38.460 0.094 0.000 1.297 84 Y HN 0.387 8.667 8.280 -0.000 0.000 0.467 85 P HA -0.025 4.395 4.420 -0.000 0.000 0.266 85 P C -0.105 177.356 177.300 0.268 0.000 1.195 85 P CA 0.029 63.362 63.100 0.388 0.000 0.768 85 P CB 0.550 32.489 31.700 0.399 0.000 0.838 86 N N 4.249 122.997 118.700 0.080 0.000 2.292 86 N HA -0.078 4.683 4.740 0.035 0.000 0.258 86 N C -1.506 174.022 175.510 0.030 0.000 1.261 86 N CA -0.630 52.428 53.050 0.013 0.000 0.845 86 N CB 0.277 38.573 38.487 -0.319 0.000 1.064 86 N HN 0.186 8.566 8.380 -0.000 0.000 0.471 87 P HA 0.016 4.436 4.420 -0.000 0.000 0.230 87 P C 0.160 177.263 177.300 -0.329 0.000 1.158 87 P CA 0.928 63.926 63.100 -0.170 0.000 0.769 87 P CB 0.013 31.539 31.700 -0.291 0.000 0.807 88 F N -1.607 118.320 119.950 -0.039 0.000 2.765 88 F HA 0.344 4.895 4.527 0.039 0.000 0.302 88 F C 1.834 177.583 175.800 -0.086 0.000 1.111 88 F CA 0.531 58.500 58.000 -0.051 0.000 1.359 88 F CB -0.477 38.499 39.000 -0.041 0.000 1.097 88 F HN -0.025 8.275 8.300 -0.000 0.000 0.577 89 G N 0.302 109.100 108.800 -0.005 0.000 2.176 89 G HA2 -0.271 3.710 3.960 0.035 0.000 0.253 89 G HA3 -0.271 3.710 3.960 0.035 0.000 0.253 89 G C 0.055 174.831 174.900 -0.207 0.000 0.979 89 G CA -0.243 44.808 45.100 -0.082 0.000 0.641 89 G HN 0.408 8.698 8.290 -0.000 0.000 0.530 90 E N 1.635 121.687 120.200 -0.246 0.000 2.392 90 E HA 0.322 4.693 4.350 0.035 0.000 0.264 90 E C -1.999 174.181 176.600 -0.700 0.000 1.024 90 E CA -1.252 54.924 56.400 -0.373 0.000 0.903 90 E CB 0.841 30.344 29.700 -0.329 0.000 0.963 90 E HN 0.167 8.527 8.360 -0.000 0.000 0.432 91 P HA -0.015 4.405 4.420 -0.000 0.000 0.232 91 P C -1.371 175.553 177.300 -0.628 0.000 1.738 91 P CA 0.433 62.802 63.100 -1.219 0.000 0.948 91 P CB -0.537 30.780 31.700 -0.638 0.000 1.943 92 H N -1.253 117.502 119.070 -0.525 0.000 2.990 92 H HA 0.617 5.194 4.556 0.036 0.000 0.336 92 H C -1.031 174.379 175.328 0.136 0.000 1.306 92 H CA -1.208 54.845 56.048 0.009 0.000 1.118 92 H CB 0.244 30.023 29.762 0.029 0.000 1.856 92 H HN -0.183 8.097 8.280 -0.000 0.000 0.538 93 L N 0.698 122.173 121.223 0.421 0.000 2.387 93 L HA 0.608 4.969 4.340 0.035 0.000 0.266 93 L C -0.175 176.800 176.870 0.174 0.000 1.059 93 L CA -0.950 54.053 54.840 0.272 0.000 0.801 93 L CB 1.824 44.016 42.059 0.223 0.000 1.223 93 L HN 0.645 8.875 8.230 -0.000 0.000 0.456 94 S N 1.435 117.104 115.700 -0.052 0.000 2.451 94 S HA 0.505 4.996 4.470 0.035 0.000 0.301 94 S C -0.618 173.766 174.600 -0.360 0.000 1.116 94 S CA -0.400 57.692 58.200 -0.180 0.000 1.093 94 S CB 1.617 64.625 63.200 -0.321 0.000 1.017 94 S HN 0.336 8.646 8.310 -0.000 0.000 0.482 95 I N 3.238 123.688 120.570 -0.200 0.000 2.321 95 I HA 0.498 4.689 4.170 0.035 0.000 0.291 95 I C -0.898 175.112 176.117 -0.179 0.000 0.998 95 I CA -0.484 60.709 61.300 -0.179 0.000 1.227 95 I CB 0.929 38.885 38.000 -0.073 0.000 1.368 95 I HN 0.461 8.671 8.210 -0.000 0.000 0.466 96 D N 6.233 126.509 120.400 -0.207 0.000 2.757 96 D HA 0.353 5.014 4.640 0.035 0.000 0.249 96 D C -1.771 174.417 176.300 -0.186 0.000 1.168 96 D CA -0.114 53.818 54.000 -0.115 0.000 0.870 96 D CB 0.991 41.788 40.800 -0.005 0.000 1.411 96 D HN 0.310 8.680 8.370 -0.000 0.000 0.525 97 Y N 0.795 121.015 120.300 -0.134 0.000 2.429 97 Y HA 0.251 4.822 4.550 0.035 0.000 0.342 97 Y C 0.688 176.565 175.900 -0.037 0.000 1.004 97 Y CA -0.888 57.157 58.100 -0.091 0.000 1.075 97 Y CB 1.618 40.001 38.460 -0.129 0.000 1.214 97 Y HN 0.280 8.560 8.280 -0.000 0.000 0.455 98 E N 2.240 122.504 120.200 0.107 0.000 2.480 98 E HA -0.070 4.302 4.350 0.035 0.000 0.258 98 E C -0.366 176.299 176.600 0.109 0.000 0.984 98 E CA 0.589 57.039 56.400 0.083 0.000 0.930 98 E CB -0.104 29.632 29.700 0.059 0.000 0.936 98 E HN 0.848 9.208 8.360 -0.000 0.000 0.466 99 N N 1.649 120.405 118.700 0.094 0.000 2.747 99 N HA -0.245 4.516 4.740 0.035 0.000 0.249 99 N C -0.745 174.840 175.510 0.125 0.000 1.107 99 N CA 0.785 53.894 53.050 0.098 0.000 0.707 99 N CB -0.745 37.794 38.487 0.086 0.000 1.054 99 N HN 0.366 8.746 8.380 -0.000 0.000 0.555 100 S N -1.222 114.565 115.700 0.144 0.000 4.185 100 S HA 0.845 5.336 4.470 0.035 0.000 0.278 100 S C -1.377 173.389 174.600 0.277 0.000 1.080 100 S CA -0.374 57.948 58.200 0.203 0.000 1.356 100 S CB 0.595 63.846 63.200 0.086 0.000 1.483 100 S HN 0.272 8.582 8.310 -0.000 0.000 0.715 101 F N 0.108 120.062 119.950 0.007 0.000 2.790 101 F HA 0.989 5.537 4.527 0.036 0.000 0.337 101 F C -0.511 175.295 175.800 0.011 0.000 1.163 101 F CA -1.146 56.852 58.000 -0.003 0.000 0.997 101 F CB 1.076 40.040 39.000 -0.060 0.000 1.437 101 F HN 0.624 8.924 8.300 -0.000 0.000 0.512 102 A N 0.663 123.548 122.820 0.110 0.000 2.350 102 A HA 0.949 5.290 4.320 0.035 0.000 0.324 102 A C -1.085 176.536 177.584 0.062 0.000 1.118 102 A CA -0.301 51.726 52.037 -0.016 0.000 0.783 102 A CB 1.022 20.068 19.000 0.077 0.000 1.236 102 A HN 1.624 9.774 8.150 -0.000 0.000 0.457 103 A N 2.249 125.048 122.820 -0.035 0.000 2.515 103 A HA 0.946 5.287 4.320 0.035 0.000 0.296 103 A C -3.108 174.494 177.584 0.029 0.000 1.094 103 A CA -1.795 50.265 52.037 0.039 0.000 0.718 103 A CB 1.352 20.357 19.000 0.010 0.000 1.307 103 A HN 0.582 8.732 8.150 -0.000 0.000 0.408 104 P HA 0.315 4.735 4.420 -0.000 0.000 0.271 104 P C -1.049 176.238 177.300 -0.022 0.000 1.216 104 P CA -0.020 63.091 63.100 0.018 0.000 0.776 104 P CB 0.916 32.497 31.700 -0.199 0.000 0.881 105 L N 3.856 125.094 121.223 0.025 0.000 2.438 105 L HA 0.421 4.783 4.340 0.035 0.000 0.270 105 L C -1.205 175.699 176.870 0.056 0.000 0.972 105 L CA -0.938 53.915 54.840 0.021 0.000 0.831 105 L CB 2.350 44.406 42.059 -0.005 0.000 1.273 105 L HN 0.084 8.314 8.230 -0.000 0.000 0.405 106 V N 5.789 125.745 119.914 0.069 0.000 2.513 106 V HA 0.449 4.590 4.120 0.035 0.000 0.299 106 V C 0.267 176.377 176.094 0.026 0.000 1.035 106 V CA -0.532 61.821 62.300 0.089 0.000 0.889 106 V CB 2.319 34.221 31.823 0.132 0.000 0.988 106 V HN 0.558 8.748 8.190 -0.000 0.000 0.440 107 I N 5.466 126.001 120.570 -0.057 0.000 2.269 107 I HA 0.191 4.382 4.170 0.035 0.000 0.293 107 I C 1.144 177.185 176.117 -0.127 0.000 1.106 107 I CA -0.030 61.169 61.300 -0.169 0.000 1.248 107 I CB 0.917 38.729 38.000 -0.312 0.000 1.444 107 I HN 0.606 8.816 8.210 -0.000 0.000 0.497 108 L N 4.715 125.865 121.223 -0.121 0.000 2.201 108 L HA 0.028 4.389 4.340 0.035 0.000 0.212 108 L C 0.823 177.595 176.870 -0.162 0.000 1.105 108 L CA 1.260 56.009 54.840 -0.152 0.000 0.775 108 L CB -0.092 41.805 42.059 -0.271 0.000 0.913 108 L HN 0.639 8.869 8.230 -0.000 0.000 0.440 109 E N -1.406 118.684 120.200 -0.182 0.000 2.478 109 E HA 0.206 4.578 4.350 0.035 0.000 0.293 109 E C -1.235 175.189 176.600 -0.294 0.000 1.011 109 E CA -0.219 56.085 56.400 -0.160 0.000 0.834 109 E CB 1.780 31.453 29.700 -0.045 0.000 1.226 109 E HN -0.164 8.196 8.360 -0.000 0.000 0.419 110 T N 1.287 115.563 114.554 -0.464 0.000 2.889 110 T HA 0.272 4.643 4.350 0.035 0.000 0.315 110 T C -1.022 173.203 174.700 -0.791 0.000 1.291 110 T CA -0.282 61.339 62.100 -0.799 0.000 1.028 110 T CB 1.217 69.665 68.868 -0.700 0.000 1.235 110 T HN 0.545 8.785 8.240 -0.000 0.000 0.491 111 D N 1.494 121.368 120.400 -0.876 0.000 2.402 111 D HA 0.112 4.773 4.640 0.035 0.000 0.216 111 D C 0.675 176.908 176.300 -0.112 0.000 1.128 111 D CA -0.188 53.619 54.000 -0.322 0.000 0.833 111 D CB -0.483 40.273 40.800 -0.073 0.000 0.971 111 D HN 0.691 9.061 8.370 -0.000 0.000 0.503 112 Y N 0.321 120.606 120.300 -0.025 0.000 3.301 112 Y HA -0.402 4.169 4.550 0.036 0.000 0.459 112 Y C 2.121 177.968 175.900 -0.088 0.000 1.135 112 Y CA 1.855 60.002 58.100 0.078 0.000 2.611 112 Y CB -1.928 36.552 38.460 0.033 0.000 0.841 112 Y HN 0.329 8.609 8.280 -0.000 0.000 0.522 113 S N -1.485 114.214 115.700 -0.002 0.000 2.502 113 S HA 0.193 4.685 4.470 0.035 0.000 0.215 113 S C 1.239 175.734 174.600 -0.175 0.000 1.009 113 S CA 0.413 58.544 58.200 -0.116 0.000 0.908 113 S CB 0.241 63.411 63.200 -0.050 0.000 0.801 113 S HN 0.575 8.885 8.310 -0.000 0.000 0.505 114 N N 0.238 118.847 118.700 -0.151 0.000 2.612 114 N HA 0.229 4.990 4.740 0.035 0.000 0.224 114 N C -0.305 175.245 175.510 0.067 0.000 1.051 114 N CA 0.589 53.520 53.050 -0.198 0.000 0.889 114 N CB 0.595 38.708 38.487 -0.624 0.000 1.449 114 N HN 0.628 9.008 8.380 -0.000 0.000 0.442 115 Y N -0.437 119.877 120.300 0.024 0.000 2.615 115 Y HA 0.804 5.374 4.550 0.035 0.000 0.341 115 Y C -1.747 174.210 175.900 0.095 0.000 1.089 115 Y CA -1.697 56.492 58.100 0.148 0.000 1.049 115 Y CB 1.235 39.690 38.460 -0.009 0.000 1.296 115 Y HN 0.015 8.295 8.280 -0.000 0.000 0.470 116 A N 0.868 123.654 122.820 -0.056 0.000 2.517 116 A HA 0.699 5.040 4.320 0.035 0.000 0.297 116 A C -1.863 175.680 177.584 -0.068 0.000 1.050 116 A CA -0.663 51.172 52.037 -0.336 0.000 0.694 116 A CB 0.680 19.224 19.000 -0.759 0.000 1.277 116 A HN 1.056 9.206 8.150 -0.000 0.000 0.400 117 c N 2.638 121.196 118.600 -0.070 0.000 2.319 117 c HA 0.768 5.359 4.570 0.035 0.000 0.323 117 c C -0.006 174.073 174.090 -0.018 0.000 1.277 117 c CA -0.633 55.718 56.329 0.035 0.000 1.517 117 c CB -0.585 41.839 42.510 -0.144 0.000 2.206 117 c HN 0.735 8.965 8.230 -0.000 0.000 0.486 118 L N 2.690 124.036 121.223 0.204 0.000 2.341 118 L HA 0.689 5.050 4.340 0.035 0.000 0.267 118 L C -1.037 176.178 176.870 0.575 0.000 1.009 118 L CA -0.749 54.202 54.840 0.185 0.000 0.819 118 L CB 1.865 43.881 42.059 -0.071 0.000 1.323 118 L HN 0.599 8.829 8.230 -0.000 0.000 0.425 119 Y N 0.784 121.253 120.300 0.281 0.000 2.442 119 Y HA 0.501 5.071 4.550 0.033 0.000 0.330 119 Y C -0.942 175.088 175.900 0.217 0.000 1.100 119 Y CA -0.666 57.627 58.100 0.322 0.000 1.034 119 Y CB 2.209 40.828 38.460 0.266 0.000 1.285 119 Y HN 0.514 8.794 8.280 -0.000 0.000 0.440 120 S N 5.086 120.610 115.700 -0.293 0.000 2.538 120 S HA 0.808 5.299 4.470 0.035 0.000 0.288 120 S C -1.757 172.582 174.600 -0.434 0.000 1.108 120 S CA -0.368 57.711 58.200 -0.202 0.000 0.971 120 S CB 1.062 64.334 63.200 0.119 0.000 1.041 120 S HN 0.871 9.181 8.310 -0.000 0.000 0.483 121 c N 5.057 123.478 118.600 -0.298 0.000 2.686 121 c HA 0.828 5.419 4.570 0.035 0.000 0.318 121 c C -1.293 172.744 174.090 -0.088 0.000 1.160 121 c CA -0.589 55.612 56.329 -0.213 0.000 1.396 121 c CB 0.637 43.027 42.510 -0.200 0.000 1.924 121 c HN 0.907 9.137 8.230 -0.000 0.000 0.471 122 I N 4.930 125.456 120.570 -0.074 0.000 2.447 122 I HA 0.460 4.651 4.170 0.035 0.000 0.287 122 I C -0.631 175.315 176.117 -0.286 0.000 1.023 122 I CA 0.188 61.409 61.300 -0.131 0.000 1.083 122 I CB 1.365 39.321 38.000 -0.073 0.000 1.245 122 I HN 0.605 8.815 8.210 -0.000 0.000 0.434 123 D N 7.028 127.298 120.400 -0.218 0.000 2.351 123 D HA 0.134 4.796 4.640 0.035 0.000 0.251 123 D C -0.684 175.435 176.300 -0.302 0.000 1.137 123 D CA 0.540 54.404 54.000 -0.228 0.000 0.879 123 D CB 0.690 41.421 40.800 -0.114 0.000 1.181 123 D HN 0.307 8.677 8.370 -0.000 0.000 0.448 124 Y N 1.153 121.382 120.300 -0.118 0.000 2.408 124 Y HA 0.054 4.619 4.550 0.026 0.000 0.324 124 Y C 1.741 177.538 175.900 -0.172 0.000 1.302 124 Y CA -1.019 56.953 58.100 -0.214 0.000 1.384 124 Y CB 0.407 38.494 38.460 -0.622 0.000 1.367 124 Y HN 0.287 8.567 8.280 -0.000 0.000 0.525 125 N N 0.147 118.926 118.700 0.132 0.000 2.461 125 N HA -0.094 4.667 4.740 0.035 0.000 0.188 125 N C -0.126 175.493 175.510 0.182 0.000 1.134 125 N CA 0.509 53.639 53.050 0.133 0.000 0.878 125 N CB -0.754 37.830 38.487 0.162 0.000 0.972 125 N HN 0.530 8.910 8.380 -0.000 0.000 0.456 126 F N -2.667 117.403 119.950 0.199 0.000 2.850 126 F HA 0.692 5.228 4.527 0.015 0.000 0.306 126 F C 1.066 177.039 175.800 0.289 0.000 1.162 126 F CA -0.960 57.148 58.000 0.180 0.000 1.327 126 F CB 0.130 39.192 39.000 0.103 0.000 0.953 126 F HN 0.008 8.308 8.300 -0.000 0.000 0.507 127 G N -0.021 108.877 108.800 0.163 0.000 2.147 127 G HA2 -0.293 3.688 3.960 0.035 0.000 0.244 127 G HA3 -0.293 3.688 3.960 0.035 0.000 0.244 127 G C -0.620 174.294 174.900 0.022 0.000 1.005 127 G CA 0.326 45.491 45.100 0.108 0.000 0.713 127 G HN 0.502 8.793 8.290 -0.000 0.000 0.515 128 Y N 0.159 120.386 120.300 -0.120 0.000 2.581 128 Y HA 0.745 5.314 4.550 0.032 0.000 0.345 128 Y C 0.474 176.370 175.900 -0.008 0.000 1.036 128 Y CA -0.938 57.138 58.100 -0.039 0.000 1.042 128 Y CB 1.553 40.002 38.460 -0.019 0.000 1.289 128 Y HN 0.403 8.683 8.280 -0.000 0.000 0.471 129 H N -1.603 117.520 119.070 0.089 0.000 2.834 129 H HA 0.784 5.358 4.556 0.029 0.000 0.369 129 H C -1.535 173.767 175.328 -0.044 0.000 1.174 129 H CA -1.205 54.761 56.048 -0.137 0.000 1.165 129 H CB 1.910 31.593 29.762 -0.130 0.000 1.820 129 H HN 0.447 8.727 8.280 -0.000 0.000 0.558 130 S N 1.385 116.974 115.700 -0.185 0.000 2.519 130 S HA 0.278 4.769 4.470 0.035 0.000 0.309 130 S C -1.052 173.335 174.600 -0.355 0.000 1.100 130 S CA -0.765 57.336 58.200 -0.165 0.000 1.059 130 S CB 1.154 64.433 63.200 0.131 0.000 1.008 130 S HN 0.752 9.062 8.310 -0.000 0.000 0.478 131 D N 0.745 120.823 120.400 -0.537 0.000 2.433 131 D HA 0.645 5.307 4.640 0.035 0.000 0.236 131 D C -1.185 174.502 176.300 -1.021 0.000 1.026 131 D CA -0.620 53.012 54.000 -0.614 0.000 0.884 131 D CB 0.544 41.234 40.800 -0.183 0.000 1.384 131 D HN 0.254 8.624 8.370 -0.000 0.000 0.477 132 F N 0.085 119.927 119.950 -0.180 0.000 2.536 132 F HA 0.546 5.095 4.527 0.037 0.000 0.322 132 F C -0.097 175.532 175.800 -0.285 0.000 1.144 132 F CA -0.694 57.160 58.000 -0.243 0.000 0.924 132 F CB 2.460 41.399 39.000 -0.103 0.000 1.181 132 F HN 0.184 8.484 8.300 -0.000 0.000 0.438 133 S N 2.737 118.196 115.700 -0.401 0.000 2.542 133 S HA 0.844 5.335 4.470 0.035 0.000 0.293 133 S C -1.358 172.978 174.600 -0.441 0.000 1.089 133 S CA -0.641 57.426 58.200 -0.222 0.000 0.961 133 S CB 1.476 64.410 63.200 -0.444 0.000 1.062 133 S HN 0.337 8.647 8.310 -0.000 0.000 0.483 134 F N 0.906 121.066 119.950 0.351 0.000 2.576 134 F HA 0.621 5.169 4.527 0.035 0.000 0.313 134 F C -0.399 175.663 175.800 0.436 0.000 1.078 134 F CA -0.888 57.344 58.000 0.388 0.000 0.921 134 F CB 1.122 40.262 39.000 0.232 0.000 1.232 134 F HN 0.291 8.591 8.300 -0.000 0.000 0.459 135 I N 2.928 123.881 120.570 0.637 0.000 2.382 135 I HA 0.328 4.519 4.170 0.035 0.000 0.286 135 I C -1.215 175.333 176.117 0.718 0.000 1.002 135 I CA -0.454 61.166 61.300 0.533 0.000 1.135 135 I CB 1.029 39.267 38.000 0.397 0.000 1.288 135 I HN 0.319 8.530 8.210 -0.000 0.000 0.448 136 F N 3.972 124.065 119.950 0.239 0.000 2.422 136 F HA 0.547 5.096 4.527 0.036 0.000 0.333 136 F C 0.592 176.576 175.800 0.306 0.000 1.095 136 F CA -0.688 57.420 58.000 0.180 0.000 1.038 136 F CB 1.945 40.812 39.000 -0.222 0.000 1.156 136 F HN 0.270 8.570 8.300 -0.000 0.000 0.483 137 S N 2.309 118.361 115.700 0.588 0.000 2.548 137 S HA 0.483 4.974 4.470 0.035 0.000 0.286 137 S C 0.662 175.538 174.600 0.459 0.000 1.098 137 S CA -0.746 57.728 58.200 0.457 0.000 0.930 137 S CB 1.300 64.659 63.200 0.264 0.000 1.070 137 S HN 0.592 8.902 8.310 -0.000 0.000 0.480 138 R N 1.361 121.966 120.500 0.176 0.000 2.299 138 R HA 0.181 4.543 4.340 0.035 0.000 0.197 138 R C 0.529 176.866 176.300 0.063 0.000 0.971 138 R CA 0.330 56.393 56.100 -0.062 0.000 1.030 138 R CB -0.550 29.562 30.300 -0.314 0.000 0.932 138 R HN 0.750 9.020 8.270 -0.000 0.000 0.477 139 S N -2.640 113.074 115.700 0.023 0.000 2.732 139 S HA 0.590 5.081 4.470 0.035 0.000 0.293 139 S C 0.733 175.088 174.600 -0.410 0.000 1.159 139 S CA -0.324 57.742 58.200 -0.225 0.000 0.847 139 S CB 1.704 64.823 63.200 -0.136 0.000 1.169 139 S HN -0.046 8.264 8.310 -0.000 0.000 0.501 140 A N 0.683 123.157 122.820 -0.576 0.000 2.015 140 A HA 0.153 4.494 4.320 0.035 0.000 0.219 140 A C 0.728 178.311 177.584 -0.001 0.000 1.163 140 A CA 0.752 52.554 52.037 -0.392 0.000 0.646 140 A CB -0.797 18.067 19.000 -0.227 0.000 0.806 140 A HN 0.719 8.869 8.150 -0.000 0.000 0.448 141 N N -1.276 117.438 118.700 0.023 0.000 2.402 141 N HA 0.587 5.348 4.740 0.035 0.000 0.294 141 N C -1.627 173.907 175.510 0.040 0.000 1.203 141 N CA -0.429 52.701 53.050 0.133 0.000 0.838 141 N CB 1.897 40.441 38.487 0.095 0.000 1.306 141 N HN 0.142 8.522 8.380 -0.000 0.000 0.510 142 L N 0.787 121.966 121.223 -0.074 0.000 2.410 142 L HA 0.638 5.000 4.340 0.035 0.000 0.270 142 L C -0.590 176.204 176.870 -0.126 0.000 0.983 142 L CA -0.729 53.984 54.840 -0.212 0.000 0.822 142 L CB 1.450 43.063 42.059 -0.743 0.000 1.285 142 L HN 0.686 8.916 8.230 -0.000 0.000 0.409 143 A N 2.929 125.780 122.820 0.051 0.000 2.407 143 A HA 0.286 4.628 4.320 0.035 0.000 0.248 143 A C 0.744 178.261 177.584 -0.112 0.000 1.082 143 A CA -0.017 52.019 52.037 -0.002 0.000 0.785 143 A CB 0.018 19.031 19.000 0.022 0.000 1.020 143 A HN 0.880 9.030 8.150 -0.000 0.000 0.489 144 D N 0.498 120.830 120.400 -0.113 0.000 2.149 144 D HA -0.254 4.407 4.640 0.035 0.000 0.194 144 D C 2.181 178.360 176.300 -0.202 0.000 1.001 144 D CA 2.220 56.150 54.000 -0.117 0.000 0.849 144 D CB -0.140 40.611 40.800 -0.081 0.000 0.939 144 D HN 0.850 9.220 8.370 -0.000 0.000 0.449 145 Q N -0.595 119.016 119.800 -0.314 0.000 2.170 145 Q HA -0.210 4.152 4.340 0.035 0.000 0.203 145 Q C 1.510 177.178 176.000 -0.554 0.000 0.976 145 Q CA 1.212 56.755 55.803 -0.433 0.000 0.858 145 Q CB -0.503 27.910 28.738 -0.541 0.000 0.907 145 Q HN 0.364 8.634 8.270 -0.000 0.000 0.433 146 Y N 0.602 120.740 120.300 -0.268 0.000 2.365 146 Y HA -0.006 4.565 4.550 0.035 0.000 0.293 146 Y C 2.452 178.079 175.900 -0.455 0.000 1.119 146 Y CA 0.304 58.105 58.100 -0.499 0.000 1.203 146 Y CB -0.264 37.939 38.460 -0.428 0.000 1.026 146 Y HN -0.065 8.215 8.280 -0.000 0.000 0.549 147 V N 0.510 120.315 119.914 -0.182 0.000 2.324 147 V HA -0.346 3.795 4.120 0.035 0.000 0.250 147 V C 2.135 178.156 176.094 -0.122 0.000 1.060 147 V CA 2.071 64.279 62.300 -0.154 0.000 1.042 147 V CB -0.573 31.178 31.823 -0.120 0.000 0.650 147 V HN 0.353 8.543 8.190 -0.000 0.000 0.450 148 K N -0.125 120.194 120.400 -0.135 0.000 2.147 148 K HA -0.178 4.163 4.320 0.035 0.000 0.205 148 K C 2.189 178.726 176.600 -0.105 0.000 1.049 148 K CA 1.295 57.523 56.287 -0.098 0.000 0.936 148 K CB -0.185 32.256 32.500 -0.099 0.000 0.722 148 K HN 0.480 8.730 8.250 -0.000 0.000 0.446 149 K N 0.314 120.605 120.400 -0.181 0.000 2.026 149 K HA -0.136 4.205 4.320 0.035 0.000 0.208 149 K C 2.283 178.824 176.600 -0.099 0.000 1.048 149 K CA 1.589 57.777 56.287 -0.166 0.000 0.929 149 K CB -0.321 32.003 32.500 -0.293 0.000 0.713 149 K HN 0.144 8.394 8.250 -0.000 0.000 0.439 150 c N 1.299 119.846 118.600 -0.088 0.000 2.413 150 c HA -0.121 4.470 4.570 0.035 0.000 0.276 150 c C 2.622 176.773 174.090 0.102 0.000 1.236 150 c CA 0.728 57.059 56.329 0.003 0.000 1.735 150 c CB -0.690 41.903 42.510 0.138 0.000 2.031 150 c HN 0.563 8.793 8.230 -0.000 0.000 0.474 151 E N 0.786 121.039 120.200 0.089 0.000 2.097 151 E HA -0.246 4.125 4.350 0.035 0.000 0.196 151 E C 2.199 178.868 176.600 0.115 0.000 1.000 151 E CA 1.535 58.016 56.400 0.135 0.000 0.804 151 E CB -0.177 29.553 29.700 0.049 0.000 0.740 151 E HN 0.621 8.981 8.360 -0.000 0.000 0.454 152 A N 1.031 123.870 122.820 0.032 0.000 1.902 152 A HA -0.084 4.257 4.320 0.035 0.000 0.217 152 A C 2.366 179.943 177.584 -0.012 0.000 1.181 152 A CA 1.804 53.847 52.037 0.010 0.000 0.623 152 A CB -0.669 18.320 19.000 -0.018 0.000 0.818 152 A HN 0.409 8.559 8.150 -0.000 0.000 0.443 153 A N -1.389 121.384 122.820 -0.078 0.000 1.930 153 A HA 0.074 4.416 4.320 0.035 0.000 0.217 153 A C 1.897 179.352 177.584 -0.215 0.000 1.175 153 A CA 1.428 53.352 52.037 -0.187 0.000 0.627 153 A CB -0.628 18.190 19.000 -0.304 0.000 0.815 153 A HN 0.434 8.584 8.150 -0.000 0.000 0.443 154 F N 0.091 120.046 119.950 0.009 0.000 2.187 154 F HA 0.018 4.565 4.527 0.034 0.000 0.295 154 F C 2.209 178.013 175.800 0.006 0.000 1.091 154 F CA 1.394 59.405 58.000 0.018 0.000 1.308 154 F CB -0.352 38.741 39.000 0.155 0.000 1.030 154 F HN 0.093 8.393 8.300 -0.000 0.000 0.487 155 K N -0.029 120.489 120.400 0.197 0.000 2.103 155 K HA -0.245 4.096 4.320 0.035 0.000 0.207 155 K C 1.746 178.374 176.600 0.047 0.000 1.048 155 K CA 1.621 57.972 56.287 0.107 0.000 0.930 155 K CB -0.401 32.148 32.500 0.082 0.000 0.716 155 K HN 0.131 8.381 8.250 -0.000 0.000 0.444 156 N N 1.297 120.006 118.700 0.014 0.000 2.381 156 N HA -0.102 4.659 4.740 0.035 0.000 0.182 156 N C 1.140 176.628 175.510 -0.036 0.000 1.025 156 N CA 0.727 53.766 53.050 -0.018 0.000 0.888 156 N CB 0.092 38.553 38.487 -0.043 0.000 0.965 156 N HN 0.285 8.665 8.380 -0.000 0.000 0.438 157 I N -4.545 115.997 120.570 -0.046 0.000 3.877 157 I HA 0.425 4.617 4.170 0.035 0.000 0.332 157 I C -0.325 175.777 176.117 -0.025 0.000 1.525 157 I CA -0.355 60.898 61.300 -0.078 0.000 1.146 157 I CB -0.201 37.680 38.000 -0.198 0.000 1.137 157 I HN -0.167 8.043 8.210 -0.000 0.000 0.424 158 N N 0.291 119.001 118.700 0.017 0.000 2.782 158 N HA -0.132 4.630 4.740 0.035 0.000 0.251 158 N C -0.463 175.092 175.510 0.074 0.000 1.101 158 N CA 0.826 53.900 53.050 0.041 0.000 0.764 158 N CB -1.246 37.256 38.487 0.025 0.000 1.122 158 N HN 0.377 8.757 8.380 -0.000 0.000 0.561 159 V N 0.599 120.574 119.914 0.101 0.000 2.465 159 V HA 0.171 4.313 4.120 0.035 0.000 0.279 159 V C 0.518 176.667 176.094 0.091 0.000 1.045 159 V CA -0.654 61.711 62.300 0.108 0.000 0.938 159 V CB 1.598 33.514 31.823 0.154 0.000 0.986 159 V HN 0.155 8.345 8.190 -0.000 0.000 0.467 160 D N 3.667 124.094 120.400 0.044 0.000 2.359 160 D HA 0.022 4.683 4.640 0.035 0.000 0.250 160 D C 1.491 177.822 176.300 0.052 0.000 1.264 160 D CA 0.212 54.237 54.000 0.042 0.000 0.911 160 D CB 1.302 42.110 40.800 0.013 0.000 1.056 160 D HN 0.759 9.129 8.370 -0.000 0.000 0.499 161 T N -0.335 114.303 114.554 0.139 0.000 3.098 161 T HA -0.181 4.190 4.350 0.035 0.000 0.266 161 T C 1.707 176.551 174.700 0.241 0.000 1.145 161 T CA 1.290 63.557 62.100 0.279 0.000 1.092 161 T CB -0.560 68.478 68.868 0.285 0.000 0.908 161 T HN 0.401 8.641 8.240 -0.000 0.000 0.526 162 T N 0.150 114.774 114.554 0.116 0.000 2.977 162 T HA -0.040 4.331 4.350 0.035 0.000 0.271 162 T C 1.888 176.617 174.700 0.049 0.000 1.105 162 T CA 0.532 62.683 62.100 0.085 0.000 1.116 162 T CB -0.492 68.404 68.868 0.045 0.000 0.878 162 T HN 0.452 8.692 8.240 -0.000 0.000 0.509 163 R N -0.376 120.105 120.500 -0.031 0.000 2.316 163 R HA 0.242 4.603 4.340 0.035 0.000 0.202 163 R C -0.267 175.901 176.300 -0.221 0.000 1.029 163 R CA 0.027 56.042 56.100 -0.142 0.000 1.018 163 R CB -0.245 29.909 30.300 -0.243 0.000 0.888 163 R HN 0.371 8.641 8.270 -0.000 0.000 0.471 164 F N 0.155 120.079 119.950 -0.043 0.000 2.443 164 F HA 0.145 4.694 4.527 0.037 0.000 0.353 164 F C 0.414 176.203 175.800 -0.019 0.000 1.101 164 F CA -0.223 57.751 58.000 -0.043 0.000 1.226 164 F CB 0.947 39.933 39.000 -0.024 0.000 1.140 164 F HN -0.340 7.960 8.300 -0.000 0.000 0.557 165 V N 3.857 123.869 119.914 0.163 0.000 2.588 165 V HA 0.272 4.413 4.120 0.035 0.000 0.304 165 V C -0.186 175.942 176.094 0.055 0.000 1.042 165 V CA -1.485 60.866 62.300 0.084 0.000 0.877 165 V CB 1.870 33.724 31.823 0.052 0.000 0.996 165 V HN 0.575 8.765 8.190 -0.000 0.000 0.425 166 K N 2.159 122.545 120.400 -0.024 0.000 2.401 166 K HA 0.300 4.641 4.320 0.035 0.000 0.278 166 K C -0.006 176.526 176.600 -0.113 0.000 1.018 166 K CA 0.007 56.199 56.287 -0.159 0.000 0.981 166 K CB 0.573 32.961 32.500 -0.187 0.000 0.933 166 K HN 0.802 9.052 8.250 -0.000 0.000 0.477 167 T N 2.665 117.137 114.554 -0.137 0.000 2.882 167 T HA 0.161 4.532 4.350 0.035 0.000 0.287 167 T C -0.447 174.224 174.700 -0.047 0.000 0.992 167 T CA -0.747 61.327 62.100 -0.043 0.000 1.076 167 T CB 1.210 70.098 68.868 0.035 0.000 0.961 167 T HN 0.275 8.515 8.240 -0.000 0.000 0.490 168 V N 4.948 124.851 119.914 -0.019 0.000 2.485 168 V HA 0.188 4.329 4.120 0.035 0.000 0.287 168 V C 0.267 176.384 176.094 0.039 0.000 1.022 168 V CA 0.260 62.556 62.300 -0.008 0.000 1.067 168 V CB 0.352 32.162 31.823 -0.022 0.000 0.967 168 V HN 0.747 8.937 8.190 -0.000 0.000 0.479 169 Q N 2.398 122.232 119.800 0.056 0.000 2.615 169 Q HA 0.795 5.156 4.340 0.035 0.000 0.298 169 Q C 0.094 176.148 176.000 0.090 0.000 1.023 169 Q CA 0.054 55.943 55.803 0.144 0.000 0.768 169 Q CB 2.510 31.361 28.738 0.188 0.000 1.500 169 Q HN 1.044 9.314 8.270 -0.000 0.000 0.441 170 G N 0.139 109.027 108.800 0.147 0.000 2.434 170 G HA2 -0.189 3.792 3.960 0.035 0.000 0.671 170 G HA3 -0.189 3.792 3.960 0.035 0.000 0.671 170 G C 0.344 175.216 174.900 -0.048 0.000 1.280 170 G CA 0.060 45.197 45.100 0.061 0.000 0.975 170 G HN 0.765 9.055 8.290 -0.000 0.000 0.510 171 S N -0.967 114.718 115.700 -0.025 0.000 2.500 171 S HA -0.035 4.456 4.470 0.035 0.000 0.239 171 S C 2.368 176.904 174.600 -0.106 0.000 0.989 171 S CA 2.120 60.288 58.200 -0.053 0.000 0.951 171 S CB -0.241 62.951 63.200 -0.014 0.000 0.759 171 S HN 2.266 10.576 8.310 -0.000 0.000 0.523 172 S N -0.406 115.228 115.700 -0.111 0.000 2.607 172 S HA 0.150 4.641 4.470 0.035 0.000 0.224 172 S C 0.663 175.147 174.600 -0.193 0.000 0.969 172 S CA -0.312 57.817 58.200 -0.118 0.000 0.927 172 S CB -1.012 62.141 63.200 -0.078 0.000 0.772 172 S HN 0.573 8.883 8.310 -0.000 0.000 0.533 173 c N 4.064 122.450 118.600 -0.357 0.000 2.463 173 c HA 0.533 5.124 4.570 0.035 0.000 0.380 173 c C -1.806 171.978 174.090 -0.510 0.000 1.264 173 c CA -1.503 54.509 56.329 -0.528 0.000 2.161 173 c CB 0.967 42.814 42.510 -1.105 0.000 2.515 173 c HN 0.441 8.671 8.230 -0.000 0.000 0.565 174 P HA 0.127 4.547 4.420 -0.000 0.000 0.214 174 P C 0.033 177.316 177.300 -0.028 0.000 1.826 174 P CA 0.041 63.062 63.100 -0.131 0.000 0.977 174 P CB -0.169 31.493 31.700 -0.063 0.000 1.930 175 Y N 0.649 120.979 120.300 0.051 0.000 2.151 175 Y HA -0.217 4.354 4.550 0.035 0.000 0.284 175 Y C 2.080 178.009 175.900 0.048 0.000 1.166 175 Y CA 1.408 59.550 58.100 0.069 0.000 1.163 175 Y CB -1.433 37.095 38.460 0.114 0.000 0.974 175 Y HN 0.163 8.443 8.280 -0.000 0.000 0.511 176 D N -0.874 119.636 120.400 0.184 0.000 2.182 176 D HA -0.134 4.527 4.640 0.035 0.000 0.201 176 D C 2.074 178.421 176.300 0.079 0.000 0.986 176 D CA 1.826 55.893 54.000 0.111 0.000 0.847 176 D CB -0.415 40.431 40.800 0.077 0.000 0.942 176 D HN 0.331 8.701 8.370 -0.000 0.000 0.467 177 T N 0.571 115.166 114.554 0.068 0.000 2.812 177 T HA -0.105 4.266 4.350 0.035 0.000 0.264 177 T C 1.949 176.683 174.700 0.057 0.000 1.042 177 T CA 0.811 62.941 62.100 0.049 0.000 1.140 177 T CB -0.133 68.753 68.868 0.031 0.000 0.870 177 T HN 0.224 8.464 8.240 -0.000 0.000 0.445 178 Q N 1.176 121.025 119.800 0.083 0.000 2.096 178 Q HA -0.158 4.203 4.340 0.035 0.000 0.204 178 Q C 2.272 178.312 176.000 0.066 0.000 0.982 178 Q CA 1.280 57.133 55.803 0.085 0.000 0.850 178 Q CB -0.278 28.543 28.738 0.138 0.000 0.901 178 Q HN 0.613 8.883 8.270 -0.000 0.000 0.422 179 K N 0.320 120.764 120.400 0.072 0.000 2.519 179 K HA -0.080 4.261 4.320 0.035 0.000 0.196 179 K C 1.373 177.994 176.600 0.035 0.000 1.041 179 K CA 1.619 57.934 56.287 0.045 0.000 0.954 179 K CB -0.126 32.399 32.500 0.042 0.000 0.774 179 K HN 0.193 8.443 8.250 -0.000 0.000 0.480 180 T N -1.603 112.973 114.554 0.036 0.000 3.040 180 T HA 0.254 4.625 4.350 0.035 0.000 0.250 180 T C 1.010 175.725 174.700 0.025 0.000 1.058 180 T CA -0.538 61.579 62.100 0.027 0.000 0.988 180 T CB -0.105 68.779 68.868 0.026 0.000 0.993 180 T HN 0.024 8.264 8.240 -0.000 0.000 0.519 181 L N 0.000 121.240 121.223 0.028 0.000 2.949 181 L HA 0.000 4.361 4.340 0.035 0.000 0.249 181 L CA 0.000 54.856 54.840 0.026 0.000 0.813 181 L CB 0.000 42.077 42.059 0.031 0.000 0.961 181 L HN 0.000 8.230 8.230 -0.000 0.000 0.502