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 1ayk_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLTEGNPRWE QTHLTYRIEN YTPDLPRADV DHAIEKAFQL WSNVTPLTFT DATA SEQUENCE KVSEGQADIM ISFVRGDHRD NSPFDGPGGN LAHAFQPGPG IGGDAHFDED DATA SEQUENCE ERWTNNFREY NLHRVAAHEL GHSLGLSHST DIGALMYPSY TFSGDVQLAQ DATA SEQUENCE DDIDGIQAIY GRSQNPVQP 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 V HA 0.000 4.093 4.120 -0.045 0.000 0.244 1 V C 0.000 176.070 176.094 -0.041 0.000 1.182 1 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 1 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 2 L N 4.027 125.223 121.223 -0.044 0.000 2.017 2 L HA 0.036 4.354 4.340 -0.036 0.000 0.208 2 L C -0.190 176.651 176.870 -0.048 0.000 1.073 2 L CA 1.393 56.207 54.840 -0.043 0.000 0.745 2 L CB 0.526 42.558 42.059 -0.046 0.000 0.894 2 L HN 0.140 8.342 8.230 -0.046 0.000 0.432 3 T N -3.831 110.687 114.554 -0.059 0.000 2.875 3 T HA 0.019 4.334 4.350 -0.057 0.000 0.284 3 T C -0.456 174.207 174.700 -0.062 0.000 0.995 3 T CA -1.063 60.998 62.100 -0.065 0.000 1.060 3 T CB 1.029 69.845 68.868 -0.087 0.000 0.967 3 T HN -0.586 7.615 8.240 -0.065 0.000 0.476 4 E N 5.577 125.743 120.200 -0.057 0.000 2.384 4 E HA -0.117 4.205 4.350 -0.048 0.000 0.266 4 E C 0.934 177.498 176.600 -0.061 0.000 1.012 4 E CA 0.551 56.919 56.400 -0.053 0.000 0.901 4 E CB 0.643 30.314 29.700 -0.049 0.000 0.967 4 E HN 0.144 8.470 8.360 -0.056 0.000 0.435 5 G N 4.396 113.162 108.800 -0.056 0.000 2.564 5 G HA2 -0.383 3.545 3.960 -0.052 0.000 0.273 5 G HA3 -0.383 3.540 3.960 -0.061 0.000 0.273 5 G C -1.712 173.147 174.900 -0.069 0.000 1.242 5 G CA -0.257 44.807 45.100 -0.059 0.000 0.951 5 G HN 0.254 8.514 8.290 -0.049 0.000 0.564 6 N N 2.886 121.542 118.700 -0.075 0.000 2.525 6 N HA 0.180 4.870 4.740 -0.084 0.000 0.271 6 N C -1.694 173.748 175.510 -0.114 0.000 1.194 6 N CA -1.495 51.502 53.050 -0.088 0.000 0.964 6 N CB -0.190 38.248 38.487 -0.081 0.000 1.126 6 N HN -0.009 8.329 8.380 -0.070 0.000 0.452 7 P HA -0.151 4.173 4.420 -0.160 0.000 0.264 7 P C -1.243 175.904 177.300 -0.255 0.000 1.236 7 P CA 0.193 63.178 63.100 -0.192 0.000 0.811 7 P CB -0.105 31.461 31.700 -0.224 0.000 0.840 8 R N 2.429 122.811 120.500 -0.197 0.000 2.573 8 R HA 0.138 4.373 4.340 -0.175 0.000 0.272 8 R C 0.078 176.289 176.300 -0.149 0.000 1.009 8 R CA -2.205 53.801 56.100 -0.157 0.000 1.059 8 R CB 0.823 31.070 30.300 -0.087 0.000 1.112 8 R HN -0.187 7.992 8.270 -0.153 0.000 0.517 9 W N 2.264 123.615 121.300 0.084 0.000 2.308 9 W HA -0.109 4.582 4.660 0.052 0.000 0.324 9 W C 1.019 177.585 176.519 0.078 0.000 1.387 9 W CA 0.020 57.415 57.345 0.083 0.000 1.250 9 W CB -0.082 29.440 29.460 0.103 0.000 1.257 9 W HN 0.447 8.768 8.180 0.235 0.000 0.554 10 E N 2.631 122.985 120.200 0.256 0.000 2.216 10 E HA -0.222 4.198 4.350 0.116 0.000 0.192 10 E C 0.241 176.936 176.600 0.159 0.000 0.988 10 E CA 1.086 57.578 56.400 0.153 0.000 0.834 10 E CB 0.061 29.816 29.700 0.092 0.000 0.772 10 E HN 0.196 8.706 8.360 0.251 0.000 0.479 11 Q N -0.305 119.608 119.800 0.188 0.000 2.299 11 Q HA 0.029 4.401 4.340 0.053 0.000 0.246 11 Q C 0.321 176.314 176.000 -0.011 0.000 0.935 11 Q CA 0.225 56.075 55.803 0.077 0.000 0.887 11 Q CB 0.791 29.568 28.738 0.065 0.000 1.223 11 Q HN -0.365 8.051 8.270 0.282 0.024 0.439 12 T N -3.084 111.358 114.554 -0.187 0.000 3.107 12 T HA -0.021 4.173 4.350 -0.260 0.000 0.249 12 T C -1.117 173.132 174.700 -0.750 0.000 1.096 12 T CA 0.281 62.123 62.100 -0.430 0.000 1.012 12 T CB 0.537 69.105 68.868 -0.500 0.000 0.977 12 T HN 0.139 8.276 8.240 -0.171 0.000 0.527 13 H N -0.607 118.340 119.070 -0.204 0.000 2.600 13 H HA 0.506 4.916 4.556 -0.432 -0.114 0.357 13 H C -0.461 174.650 175.328 -0.361 0.000 1.106 13 H CA -1.245 54.616 56.048 -0.312 0.000 1.193 13 H CB 2.894 32.535 29.762 -0.201 0.000 1.594 13 H HN -0.713 7.352 8.280 -0.249 0.065 0.526 14 L N 1.871 122.843 121.223 -0.418 0.000 2.327 14 L HA 0.590 4.925 4.340 -0.313 -0.182 0.258 14 L C -0.644 176.097 176.870 -0.215 0.000 1.024 14 L CA -1.718 52.890 54.840 -0.386 0.000 0.825 14 L CB 4.134 45.871 42.059 -0.538 0.000 1.386 14 L HN 0.747 8.618 8.230 -0.599 0.000 0.417 15 T N -3.129 111.341 114.554 -0.140 0.000 2.924 15 T HA 0.681 5.105 4.350 -0.107 -0.138 0.291 15 T C -1.351 173.334 174.700 -0.026 0.000 1.045 15 T CA -2.372 59.664 62.100 -0.107 0.000 1.015 15 T CB 3.172 71.950 68.868 -0.149 0.000 1.103 15 T HN -0.236 8.067 8.240 -0.186 -0.174 0.496 16 Y N -3.822 116.386 120.300 -0.153 0.000 2.597 16 Y HA 0.911 5.597 4.550 -0.076 -0.181 0.340 16 Y C -2.864 172.987 175.900 -0.081 0.000 1.097 16 Y CA -2.233 55.789 58.100 -0.129 0.000 1.037 16 Y CB 3.431 41.736 38.460 -0.259 0.000 1.305 16 Y HN -0.104 7.778 8.280 -0.663 0.000 0.463 17 R N -0.611 119.931 120.500 0.069 0.000 2.584 17 R HA 0.476 4.767 4.340 -0.081 0.000 0.276 17 R C -2.276 174.071 176.300 0.077 0.000 1.046 17 R CA -1.258 54.844 56.100 0.003 0.000 0.906 17 R CB 4.847 35.126 30.300 -0.035 0.000 1.215 17 R HN -0.162 8.209 8.270 0.168 0.000 0.449 18 I N 6.075 126.668 120.570 0.038 0.000 2.312 18 I HA 0.119 4.401 4.170 -0.038 -0.136 0.291 18 I C -0.124 175.931 176.117 -0.103 0.000 1.031 18 I CA -0.153 61.101 61.300 -0.076 0.000 1.293 18 I CB 0.121 37.962 38.000 -0.266 0.000 1.403 18 I HN 0.539 8.773 8.210 0.041 0.000 0.484 19 E N 8.504 128.672 120.200 -0.054 0.000 2.106 19 E HA -0.340 4.010 4.350 -0.001 0.000 0.192 19 E C -0.281 176.299 176.600 -0.033 0.000 0.984 19 E CA 2.726 59.116 56.400 -0.016 0.000 0.806 19 E CB 0.875 30.585 29.700 0.018 0.000 0.750 19 E HN 0.706 9.047 8.360 -0.032 0.000 0.458 20 N N -5.230 113.422 118.700 -0.080 0.000 2.745 20 N HA 0.025 4.752 4.740 -0.021 0.000 0.256 20 N C -2.156 173.244 175.510 -0.184 0.000 1.268 20 N CA -0.117 52.898 53.050 -0.058 0.000 0.887 20 N CB 1.545 40.065 38.487 0.055 0.000 1.575 20 N HN -0.471 7.865 8.380 -0.074 0.000 0.496 21 Y N -0.446 119.859 120.300 0.008 0.000 2.328 21 Y HA 0.103 4.549 4.550 -0.174 0.000 0.337 21 Y C 0.000 175.749 175.900 -0.252 0.000 1.008 21 Y CA -0.895 57.127 58.100 -0.130 0.000 1.129 21 Y CB 1.539 39.953 38.460 -0.077 0.000 1.185 21 Y HN 0.244 8.673 8.280 0.248 0.000 0.476 22 T N 5.124 119.412 114.554 -0.444 0.000 2.907 22 T HA 0.297 4.524 4.350 -0.205 0.000 0.298 22 T C -0.507 174.105 174.700 -0.147 0.000 1.017 22 T CA -3.163 58.729 62.100 -0.347 0.000 1.118 22 T CB 0.863 69.368 68.868 -0.604 0.000 0.948 22 T HN 0.366 8.080 8.240 -0.877 0.000 0.531 23 P HA -0.016 4.392 4.420 -0.020 0.000 0.236 23 P C -0.890 176.399 177.300 -0.018 0.000 1.172 23 P CA 0.692 63.776 63.100 -0.027 0.000 0.759 23 P CB -0.200 31.493 31.700 -0.012 0.000 0.843 24 D N -0.323 120.062 120.400 -0.024 0.000 2.117 24 D HA -0.188 4.473 4.640 0.035 0.000 0.197 24 D C 0.346 176.672 176.300 0.043 0.000 0.987 24 D CA 2.233 56.253 54.000 0.034 0.000 0.829 24 D CB 0.570 41.440 40.800 0.116 0.000 0.961 24 D HN -0.445 7.753 8.370 -0.072 0.130 0.460 25 L N -3.238 117.995 121.223 0.016 0.000 2.424 25 L HA 0.340 4.703 4.340 0.038 0.000 0.258 25 L C -2.999 173.872 176.870 0.002 0.000 0.995 25 L CA -2.639 52.219 54.840 0.030 0.000 0.821 25 L CB 2.913 45.007 42.059 0.059 0.000 1.383 25 L HN -0.852 7.355 8.230 -0.027 0.007 0.410 26 P HA 0.081 4.468 4.420 -0.056 0.000 0.268 26 P C -0.113 177.140 177.300 -0.079 0.000 1.208 26 P CA -0.725 62.348 63.100 -0.044 0.000 0.777 26 P CB 0.725 32.404 31.700 -0.036 0.000 0.875 27 R N 2.015 122.384 120.500 -0.217 0.000 2.115 27 R HA -0.347 3.816 4.340 -0.297 0.000 0.230 27 R C 1.638 177.796 176.300 -0.237 0.000 1.111 27 R CA 3.248 59.062 56.100 -0.478 0.000 0.976 27 R CB -0.837 28.746 30.300 -1.195 0.000 0.870 27 R HN 0.469 8.605 8.270 -0.224 0.000 0.445 28 A N -1.083 121.646 122.820 -0.151 0.000 1.940 28 A HA -0.198 4.087 4.320 -0.058 0.000 0.219 28 A C 1.706 179.302 177.584 0.021 0.000 1.176 28 A CA 3.038 55.040 52.037 -0.059 0.000 0.631 28 A CB -0.865 18.103 19.000 -0.052 0.000 0.814 28 A HN 0.326 8.360 8.150 -0.159 0.020 0.446 29 D N -1.954 118.465 120.400 0.031 0.000 2.213 29 D HA -0.108 4.606 4.640 0.123 0.000 0.205 29 D C 2.013 178.395 176.300 0.137 0.000 0.961 29 D CA 2.698 56.756 54.000 0.097 0.000 0.853 29 D CB -0.296 40.550 40.800 0.076 0.000 0.967 29 D HN -0.688 7.674 8.370 -0.002 0.007 0.496 30 V N 1.132 121.115 119.914 0.115 0.000 2.358 30 V HA -0.450 3.732 4.120 0.103 0.000 0.246 30 V C 1.520 177.722 176.094 0.181 0.000 1.047 30 V CA 4.272 66.661 62.300 0.148 0.000 1.035 30 V CB -0.172 31.791 31.823 0.234 0.000 0.658 30 V HN -0.457 7.688 8.190 0.074 0.089 0.452 31 D N -0.608 119.921 120.400 0.217 0.000 2.123 31 D HA -0.319 4.478 4.640 0.262 0.000 0.196 31 D C 2.072 178.492 176.300 0.199 0.000 0.992 31 D CA 3.846 57.983 54.000 0.228 0.000 0.833 31 D CB -0.526 40.392 40.800 0.196 0.000 0.954 31 D HN 0.092 8.566 8.370 0.173 0.000 0.455 32 H N 1.502 120.628 119.070 0.094 0.000 2.321 32 H HA -0.328 4.280 4.556 0.087 0.000 0.300 32 H C 1.635 177.026 175.328 0.105 0.000 1.087 32 H CA 3.252 59.351 56.048 0.086 0.000 1.319 32 H CB -0.092 29.708 29.762 0.063 0.000 1.379 32 H HN -0.780 7.652 8.280 0.261 0.005 0.501 33 A N -0.661 122.165 122.820 0.010 0.000 1.883 33 A HA -0.346 3.988 4.320 0.024 0.000 0.217 33 A C 2.140 179.675 177.584 -0.082 0.000 1.186 33 A CA 3.279 55.317 52.037 0.001 0.000 0.624 33 A CB -0.491 18.544 19.000 0.058 0.000 0.822 33 A HN -0.376 7.861 8.150 0.144 0.000 0.444 34 I N -2.226 118.304 120.570 -0.067 0.000 2.286 34 I HA -0.452 3.554 4.170 -0.274 0.000 0.245 34 I C 1.689 177.800 176.117 -0.010 0.000 1.104 34 I CA 2.141 63.376 61.300 -0.108 0.000 1.397 34 I CB -1.530 36.470 38.000 -0.001 0.000 1.072 34 I HN 0.052 8.265 8.210 0.004 0.000 0.417 35 E N 1.210 121.452 120.200 0.070 0.000 2.077 35 E HA -0.459 4.007 4.350 0.193 0.000 0.193 35 E C 2.207 178.844 176.600 0.063 0.000 0.989 35 E CA 3.481 59.958 56.400 0.128 0.000 0.800 35 E CB -0.172 29.624 29.700 0.160 0.000 0.746 35 E HN 0.560 8.847 8.360 0.080 0.122 0.452 36 K N -0.474 119.896 120.400 -0.050 0.000 2.097 36 K HA -0.244 4.256 4.320 -0.030 -0.197 0.206 36 K C 2.018 178.621 176.600 0.005 0.000 1.049 36 K CA 3.025 59.277 56.287 -0.059 0.000 0.933 36 K CB -0.027 32.349 32.500 -0.208 0.000 0.717 36 K HN 0.031 8.101 8.250 -0.122 0.107 0.442 37 A N -0.867 121.921 122.820 -0.054 0.000 1.858 37 A HA -0.239 4.054 4.320 -0.046 0.000 0.216 37 A C 2.218 179.678 177.584 -0.207 0.000 1.190 37 A CA 3.043 54.955 52.037 -0.209 0.000 0.617 37 A CB -0.897 17.741 19.000 -0.603 0.000 0.827 37 A HN -0.589 7.485 8.150 -0.126 0.000 0.443 38 F N -2.331 117.519 119.950 -0.168 0.000 2.134 38 F HA -0.430 3.891 4.527 -0.343 0.000 0.299 38 F C 2.272 178.056 175.800 -0.027 0.000 1.097 38 F CA 4.163 62.007 58.000 -0.260 0.000 1.264 38 F CB -0.371 38.354 39.000 -0.458 0.000 1.001 38 F HN -0.533 7.626 8.300 -0.234 0.000 0.479 39 Q N -0.942 118.960 119.800 0.171 0.000 2.084 39 Q HA -0.392 4.070 4.340 0.204 0.000 0.202 39 Q C 2.500 178.534 176.000 0.058 0.000 0.978 39 Q CA 3.409 59.295 55.803 0.139 0.000 0.844 39 Q CB -0.093 28.700 28.738 0.091 0.000 0.898 39 Q HN -0.363 7.985 8.270 0.141 0.006 0.426 40 L N -1.098 120.085 121.223 -0.067 0.000 2.042 40 L HA -0.403 3.842 4.340 -0.158 0.000 0.210 40 L C 2.155 178.889 176.870 -0.228 0.000 1.076 40 L CA 2.996 57.700 54.840 -0.227 0.000 0.749 40 L CB -0.427 41.372 42.059 -0.433 0.000 0.893 40 L HN -0.405 7.780 8.230 -0.075 0.000 0.432 41 W N -3.486 117.803 121.300 -0.019 0.000 2.381 41 W HA -0.308 4.355 4.660 0.005 0.000 0.301 41 W C 2.626 179.212 176.519 0.112 0.000 1.205 41 W CA 2.313 59.669 57.345 0.018 0.000 1.285 41 W CB 0.018 29.453 29.460 -0.042 0.000 1.133 41 W HN -0.612 7.505 8.180 -0.106 0.000 0.521 42 S N -0.832 115.110 115.700 0.403 0.000 2.428 42 S HA -0.173 4.563 4.470 0.325 -0.072 0.230 42 S C 2.468 177.174 174.600 0.177 0.000 1.014 42 S CA 2.829 61.225 58.200 0.325 0.000 0.957 42 S CB -0.262 63.163 63.200 0.375 0.000 0.784 42 S HN -0.033 8.514 8.310 0.394 0.000 0.499 43 N N 1.605 120.379 118.700 0.124 0.000 2.166 43 N HA -0.200 4.581 4.740 0.067 0.000 0.186 43 N C 1.696 177.240 175.510 0.057 0.000 1.019 43 N CA 2.910 55.998 53.050 0.063 0.000 0.856 43 N CB -0.052 38.443 38.487 0.013 0.000 0.993 43 N HN 0.375 8.612 8.380 0.120 0.215 0.426 44 V N -8.801 111.153 119.914 0.067 0.000 3.444 44 V HA 0.329 4.479 4.120 0.050 0.000 0.308 44 V C -1.196 174.959 176.094 0.101 0.000 1.371 44 V CA -1.364 60.977 62.300 0.067 0.000 1.141 44 V CB -0.865 30.987 31.823 0.049 0.000 1.037 44 V HN -0.773 7.455 8.190 0.078 0.009 0.433 45 T N -2.692 111.930 114.554 0.113 0.000 2.916 45 T HA 0.502 4.901 4.350 0.082 0.000 0.305 45 T C -2.069 172.659 174.700 0.048 0.000 1.119 45 T CA -2.985 59.167 62.100 0.086 0.000 1.008 45 T CB 1.989 70.912 68.868 0.091 0.000 1.129 45 T HN -0.573 7.541 8.240 0.121 0.199 0.480 46 P HA 0.046 4.485 4.420 0.032 0.000 0.244 46 P C -1.106 176.151 177.300 -0.071 0.000 1.211 46 P CA 0.160 63.258 63.100 -0.003 0.000 0.760 46 P CB 0.055 31.754 31.700 -0.003 0.000 0.961 47 L N -2.936 118.212 121.223 -0.125 0.000 2.452 47 L HA 0.337 4.668 4.340 -0.390 -0.226 0.267 47 L C 0.415 177.197 176.870 -0.147 0.000 1.188 47 L CA -0.225 54.457 54.840 -0.263 0.000 0.821 47 L CB 0.820 42.689 42.059 -0.317 0.000 1.102 47 L HN -0.589 7.467 8.230 -0.081 0.126 0.470 48 T N -5.038 109.350 114.554 -0.277 0.000 2.900 48 T HA 0.420 4.793 4.350 0.040 0.000 0.295 48 T C -1.236 173.153 174.700 -0.517 0.000 1.044 48 T CA -1.855 60.164 62.100 -0.135 0.000 0.995 48 T CB 3.050 71.967 68.868 0.082 0.000 1.072 48 T HN -0.257 7.743 8.240 -0.401 0.000 0.473 49 F N 2.697 122.675 119.950 0.047 0.000 2.518 49 F HA 0.827 5.571 4.527 -0.044 -0.244 0.323 49 F C 0.184 176.016 175.800 0.054 0.000 1.129 49 F CA -1.401 56.591 58.000 -0.013 0.000 0.920 49 F CB 3.644 42.522 39.000 -0.204 0.000 1.160 49 F HN 0.244 8.700 8.300 0.259 0.000 0.440 50 T N 5.574 120.188 114.554 0.100 0.000 2.824 50 T HA 0.297 4.664 4.350 0.028 0.000 0.282 50 T C -1.205 173.220 174.700 -0.457 0.000 0.993 50 T CA -0.442 61.618 62.100 -0.067 0.000 0.967 50 T CB 2.305 71.108 68.868 -0.108 0.000 0.960 50 T HN 0.257 8.515 8.240 0.029 0.000 0.441 51 K N 7.324 127.382 120.400 -0.570 0.000 2.270 51 K HA 0.227 3.617 4.320 -1.851 -0.181 0.276 51 K C -0.237 176.090 176.600 -0.455 0.000 1.023 51 K CA -0.141 55.590 56.287 -0.927 0.000 0.955 51 K CB 0.959 33.186 32.500 -0.455 0.000 0.975 51 K HN 0.322 8.432 8.250 -0.233 0.000 0.471 52 V N 1.893 121.562 119.914 -0.408 0.000 2.540 52 V HA 0.285 4.303 4.120 -0.170 0.000 0.302 52 V C -0.820 175.193 176.094 -0.135 0.000 1.035 52 V CA -1.944 60.230 62.300 -0.210 0.000 0.873 52 V CB 1.838 33.553 31.823 -0.180 0.000 0.992 52 V HN -0.029 7.846 8.190 -0.525 0.000 0.428 53 S N 3.123 118.774 115.700 -0.081 0.000 2.575 53 S HA -0.013 4.441 4.470 -0.027 0.000 0.215 53 S C -0.242 174.343 174.600 -0.026 0.000 0.966 53 S CA 0.900 59.078 58.200 -0.037 0.000 0.911 53 S CB 0.261 63.449 63.200 -0.019 0.000 0.780 53 S HN 0.485 8.747 8.310 -0.079 0.000 0.514 54 E N -1.885 118.293 120.200 -0.038 0.000 2.412 54 E HA 0.054 4.395 4.350 -0.014 0.000 0.279 54 E C -1.254 175.328 176.600 -0.030 0.000 0.984 54 E CA -0.656 55.729 56.400 -0.024 0.000 0.788 54 E CB 1.910 31.599 29.700 -0.018 0.000 1.277 54 E HN -0.553 7.714 8.360 -0.055 0.059 0.455 55 G N 1.192 109.982 108.800 -0.018 0.000 2.746 55 G HA2 -0.188 3.766 3.960 -0.009 0.000 0.685 55 G HA3 -0.188 3.758 3.960 -0.022 0.000 0.685 55 G C -1.539 173.352 174.900 -0.014 0.000 1.350 55 G CA -0.540 44.550 45.100 -0.016 0.000 0.837 55 G HN -0.092 8.191 8.290 -0.011 0.000 0.564 56 Q N 0.208 120.005 119.800 -0.005 0.000 2.293 56 Q HA -0.110 4.235 4.340 0.008 0.000 0.251 56 Q C -0.852 175.145 176.000 -0.004 0.000 0.930 56 Q CA -0.077 55.729 55.803 0.005 0.000 0.893 56 Q CB 0.766 29.515 28.738 0.018 0.000 1.215 56 Q HN 0.132 8.400 8.270 -0.003 0.000 0.425 57 A N 3.026 125.846 122.820 0.000 0.000 2.311 57 A HA 0.145 4.440 4.320 -0.043 0.000 0.334 57 A C -1.166 176.427 177.584 0.014 0.000 1.139 57 A CA -1.600 50.426 52.037 -0.018 0.000 0.830 57 A CB 2.390 21.368 19.000 -0.035 0.000 1.234 57 A HN 0.052 8.211 8.150 0.015 0.000 0.483 58 D N -0.212 120.169 120.400 -0.032 0.000 2.123 58 D HA -0.208 4.466 4.640 0.057 0.000 0.196 58 D C 0.144 176.456 176.300 0.020 0.000 0.992 58 D CA 3.265 57.227 54.000 -0.064 0.000 0.833 58 D CB 0.854 41.425 40.800 -0.381 0.000 0.954 58 D HN -0.171 8.158 8.370 -0.069 0.000 0.455 59 I N -1.908 118.686 120.570 0.041 0.000 2.382 59 I HA 0.128 4.408 4.170 0.182 0.000 0.286 59 I C -1.971 174.246 176.117 0.166 0.000 1.002 59 I CA -0.719 60.667 61.300 0.143 0.000 1.135 59 I CB 1.547 39.652 38.000 0.174 0.000 1.288 59 I HN -0.386 7.830 8.210 0.023 0.008 0.448 60 M N 6.471 126.173 119.600 0.169 0.000 2.180 60 M HA 0.412 4.970 4.480 0.130 0.000 0.350 60 M C -1.382 175.028 176.300 0.182 0.000 1.125 60 M CA -1.852 53.539 55.300 0.153 0.000 1.031 60 M CB 0.790 33.472 32.600 0.137 0.000 1.623 60 M HN 0.368 8.766 8.290 0.181 0.000 0.451 61 I N 5.435 126.091 120.570 0.143 0.000 2.406 61 I HA 0.713 5.190 4.170 0.200 -0.187 0.290 61 I C -1.173 174.945 176.117 0.002 0.000 0.999 61 I CA -1.075 60.289 61.300 0.106 0.000 1.124 61 I CB 2.239 40.266 38.000 0.045 0.000 1.289 61 I HN 0.341 8.622 8.210 0.118 0.000 0.441 62 S N 5.666 121.346 115.700 -0.033 0.000 2.638 62 S HA 0.325 4.781 4.470 -0.023 0.000 0.274 62 S C -2.163 172.273 174.600 -0.273 0.000 1.157 62 S CA -1.651 56.499 58.200 -0.084 0.000 0.826 62 S CB 2.459 65.647 63.200 -0.020 0.000 1.139 62 S HN 0.179 8.540 8.310 0.085 0.000 0.474 63 F N -0.996 118.958 119.950 0.006 0.000 2.495 63 F HA 0.459 5.194 4.527 0.132 -0.129 0.327 63 F C 0.267 176.049 175.800 -0.030 0.000 1.103 63 F CA -0.838 57.183 58.000 0.035 0.000 0.949 63 F CB 2.760 41.768 39.000 0.013 0.000 1.142 63 F HN -0.043 8.415 8.300 0.264 0.000 0.457 64 V N -1.616 118.339 119.914 0.069 0.000 3.160 64 V HA 0.438 4.565 4.120 0.012 0.000 0.310 64 V C -2.550 173.493 176.094 -0.084 0.000 1.181 64 V CA -2.870 59.394 62.300 -0.060 0.000 1.047 64 V CB 3.524 35.168 31.823 -0.299 0.000 1.068 64 V HN 0.450 8.687 8.190 0.079 0.000 0.441 65 R N 0.157 120.642 120.500 -0.026 0.000 2.744 65 R HA 0.318 4.602 4.340 -0.094 0.000 0.279 65 R C 0.841 177.209 176.300 0.113 0.000 0.977 65 R CA -1.452 54.646 56.100 -0.005 0.000 0.906 65 R CB 3.396 33.711 30.300 0.026 0.000 1.197 65 R HN 0.045 8.330 8.270 0.024 0.000 0.463 66 G N 2.576 111.460 108.800 0.140 0.000 2.578 66 G HA2 -0.494 3.614 3.960 0.247 0.000 0.313 66 G HA3 -0.494 3.567 3.960 0.168 0.000 0.313 66 G C -1.472 173.665 174.900 0.396 0.000 1.324 66 G CA 0.238 45.479 45.100 0.235 0.000 0.955 66 G HN -0.165 8.379 8.290 0.056 -0.220 0.541 67 D N 2.122 122.696 120.400 0.290 0.000 2.417 67 D HA -0.114 4.712 4.640 0.310 0.000 0.250 67 D C -0.474 176.023 176.300 0.329 0.000 1.166 67 D CA 0.811 54.977 54.000 0.276 0.000 0.881 67 D CB 0.233 41.108 40.800 0.125 0.000 1.164 67 D HN 0.011 8.501 8.370 0.200 0.000 0.467 68 H N 2.218 121.391 119.070 0.171 0.000 2.535 68 H HA 0.137 4.765 4.556 0.119 0.000 0.232 68 H C -0.478 174.938 175.328 0.147 0.000 1.405 68 H CA -1.554 54.587 56.048 0.155 0.000 1.224 68 H CB -1.597 28.277 29.762 0.187 0.000 1.763 68 H HN 0.098 8.338 8.280 -0.067 0.000 0.529 69 R N -2.252 118.241 120.500 -0.012 0.000 3.336 69 R HA -0.450 3.883 4.340 -0.012 0.000 0.260 69 R C -1.672 174.575 176.300 -0.088 0.000 1.032 69 R CA 1.348 57.433 56.100 -0.024 0.000 0.693 69 R CB -1.855 28.465 30.300 0.032 0.000 1.134 69 R HN 0.129 8.507 8.270 0.028 -0.091 0.433 70 D N -1.364 118.924 120.400 -0.188 0.000 2.570 70 D HA 0.166 4.788 4.640 -0.031 0.000 0.244 70 D C -0.926 175.325 176.300 -0.082 0.000 1.178 70 D CA -0.935 52.985 54.000 -0.134 0.000 0.881 70 D CB 2.484 43.130 40.800 -0.257 0.000 1.453 70 D HN -0.746 7.696 8.370 -0.205 -0.195 0.447 71 N N -0.145 118.542 118.700 -0.021 0.000 2.383 71 N HA -0.004 4.719 4.740 -0.030 0.000 0.192 71 N C -1.069 174.415 175.510 -0.043 0.000 1.141 71 N CA 0.919 53.955 53.050 -0.024 0.000 0.851 71 N CB 0.028 38.513 38.487 -0.004 0.000 0.976 71 N HN 0.216 8.613 8.380 0.027 0.000 0.465 72 S N -0.203 115.458 115.700 -0.065 0.000 2.204 72 S HA 0.312 4.713 4.470 -0.115 0.000 0.147 72 S C -2.324 172.146 174.600 -0.216 0.000 1.711 72 S CA -2.477 55.649 58.200 -0.125 0.000 1.274 72 S CB 0.829 63.963 63.200 -0.110 0.000 1.257 72 S HN -0.368 7.813 8.310 -0.063 0.091 0.404 73 P HA 0.022 4.485 4.420 0.071 0.000 0.272 73 P C -1.091 176.125 177.300 -0.141 0.000 1.223 73 P CA -0.403 62.672 63.100 -0.043 0.000 0.784 73 P CB 0.496 32.216 31.700 0.034 0.000 0.923 74 F N -0.352 119.641 119.950 0.071 0.000 2.443 74 F HA -0.041 4.465 4.527 -0.035 0.000 0.353 74 F C 0.872 176.675 175.800 0.004 0.000 1.101 74 F CA 0.732 58.733 58.000 0.002 0.000 1.226 74 F CB 0.560 39.552 39.000 -0.013 0.000 1.140 74 F HN -0.067 8.494 8.300 0.435 0.000 0.557 75 D N 5.450 125.931 120.400 0.136 0.000 2.767 75 D HA 0.052 4.737 4.640 0.075 0.000 0.241 75 D C 0.371 176.717 176.300 0.076 0.000 1.187 75 D CA -1.592 52.455 54.000 0.079 0.000 0.999 75 D CB -0.589 40.230 40.800 0.032 0.000 1.042 75 D HN 0.444 8.881 8.370 0.111 0.000 0.510 76 G N 3.287 112.139 108.800 0.087 0.000 2.752 76 G HA2 -0.359 3.621 3.960 0.033 0.000 0.234 76 G HA3 -0.359 3.619 3.960 0.029 0.000 0.234 76 G C -2.180 172.735 174.900 0.025 0.000 1.367 76 G CA -0.614 44.511 45.100 0.042 0.000 0.879 76 G HN -0.707 7.607 8.290 0.118 0.047 0.563 77 P HA -0.097 4.517 4.420 -0.089 -0.247 0.234 77 P C -0.241 177.041 177.300 -0.030 0.000 1.162 77 P CA 0.197 63.267 63.100 -0.051 0.000 0.759 77 P CB 0.089 31.756 31.700 -0.054 0.000 0.813 78 G N -1.723 107.079 108.800 0.004 0.000 2.511 78 G HA2 0.064 4.022 3.960 -0.003 0.000 0.316 78 G HA3 0.064 4.031 3.960 0.011 0.000 0.316 78 G C -0.833 174.081 174.900 0.023 0.000 1.210 78 G CA -1.158 43.946 45.100 0.008 0.000 0.969 78 G HN -0.780 7.378 8.290 0.016 0.142 0.492 79 G N -0.436 108.371 108.800 0.011 0.000 2.632 79 G HA2 -0.285 3.672 3.960 -0.006 0.000 0.224 79 G HA3 -0.285 3.682 3.960 0.011 0.000 0.224 79 G C -1.173 173.734 174.900 0.011 0.000 1.341 79 G CA -0.496 44.608 45.100 0.007 0.000 0.880 79 G HN -0.092 8.201 8.290 0.005 0.000 0.566 80 N N -0.235 118.470 118.700 0.009 0.000 2.482 80 N HA 0.031 4.771 4.740 -0.000 0.000 0.260 80 N C 0.304 175.877 175.510 0.105 0.000 1.236 80 N CA -0.122 52.943 53.050 0.024 0.000 0.938 80 N CB 0.590 39.073 38.487 -0.007 0.000 1.128 80 N HN 0.016 8.381 8.380 -0.025 0.000 0.448 81 L N -2.410 118.847 121.223 0.056 0.000 2.567 81 L HA 0.013 4.357 4.340 0.006 0.000 0.225 81 L C -0.304 176.675 176.870 0.182 0.000 1.119 81 L CA 0.415 55.289 54.840 0.057 0.000 0.871 81 L CB -0.117 41.916 42.059 -0.043 0.000 1.036 81 L HN 0.142 8.381 8.230 0.015 0.000 0.459 82 A N -4.203 118.730 122.820 0.188 0.000 2.456 82 A HA 0.168 4.648 4.320 0.266 0.000 0.294 82 A C -2.122 175.534 177.584 0.119 0.000 1.057 82 A CA -0.228 51.883 52.037 0.124 0.000 0.623 82 A CB 1.372 20.248 19.000 -0.207 0.000 1.338 82 A HN -0.651 7.524 8.150 0.144 0.061 0.464 83 H N -5.422 113.573 119.070 -0.125 0.000 2.950 83 H HA 0.247 4.682 4.556 -0.201 0.000 0.307 83 H C -3.059 172.061 175.328 -0.346 0.000 1.403 83 H CA -0.644 55.263 56.048 -0.235 0.000 1.145 83 H CB 2.040 31.631 29.762 -0.285 0.000 1.844 83 H HN 0.032 8.476 8.280 0.272 0.000 0.515 84 A N -1.763 120.757 122.820 -0.500 0.000 2.594 84 A HA 0.460 4.501 4.320 -0.605 -0.084 0.291 84 A C -2.045 175.129 177.584 -0.684 0.000 1.105 84 A CA -0.739 50.979 52.037 -0.533 0.000 0.694 84 A CB 3.148 22.034 19.000 -0.190 0.000 1.291 84 A HN 0.067 7.962 8.150 -0.425 0.000 0.410 85 F N -1.204 118.588 119.950 -0.264 0.000 2.408 85 F HA 0.163 4.562 4.527 -0.214 0.000 0.325 85 F C -0.146 175.586 175.800 -0.113 0.000 1.082 85 F CA -1.119 56.764 58.000 -0.196 0.000 1.032 85 F CB 2.058 40.951 39.000 -0.179 0.000 1.259 85 F HN -0.070 8.269 8.300 0.064 0.000 0.503 86 Q N 0.291 120.135 119.800 0.072 0.000 2.421 86 Q HA 0.009 4.343 4.340 -0.011 0.000 0.255 86 Q C -1.618 174.382 176.000 0.001 0.000 1.013 86 Q CA -1.208 54.597 55.803 0.003 0.000 0.895 86 Q CB 0.006 28.721 28.738 -0.038 0.000 1.271 86 Q HN 0.149 8.474 8.270 0.091 0.000 0.460 87 P HA -0.215 4.233 4.420 0.046 0.000 0.259 87 P C -1.494 175.572 177.300 -0.389 0.000 1.211 87 P CA 0.443 63.416 63.100 -0.212 0.000 0.810 87 P CB -0.623 30.793 31.700 -0.475 0.000 0.815 88 G N 2.917 111.569 108.800 -0.247 0.000 2.608 88 G HA2 0.198 3.964 3.960 -0.323 0.000 0.291 88 G HA3 0.198 4.063 3.960 -0.158 0.000 0.291 88 G C -3.524 171.319 174.900 -0.094 0.000 1.425 88 G CA -1.323 43.648 45.100 -0.217 0.000 0.787 88 G HN -0.660 7.531 8.290 -0.085 0.048 0.484 89 P HA 0.067 4.502 4.420 0.024 0.000 0.280 89 P C 0.378 177.658 177.300 -0.033 0.000 1.278 89 P CA -0.227 62.861 63.100 -0.021 0.000 0.787 89 P CB 0.594 32.278 31.700 -0.027 0.000 1.163 90 G N -0.765 108.020 108.800 -0.026 0.000 2.591 90 G HA2 -0.505 3.430 3.960 -0.042 0.000 0.298 90 G HA3 -0.505 3.410 3.960 -0.076 0.000 0.298 90 G C 0.626 175.474 174.900 -0.087 0.000 1.195 90 G CA 1.057 46.123 45.100 -0.056 0.000 0.989 90 G HN 0.218 8.504 8.290 -0.007 0.000 0.551 91 I N 6.045 126.503 120.570 -0.187 0.000 3.428 91 I HA 0.100 4.336 4.170 -0.223 -0.200 0.286 91 I C 0.621 176.564 176.117 -0.289 0.000 1.287 91 I CA -0.157 60.939 61.300 -0.339 0.000 1.396 91 I CB 0.399 37.980 38.000 -0.699 0.000 1.062 91 I HN 0.100 8.192 8.210 -0.196 0.000 0.471 92 G N -0.714 108.005 108.800 -0.135 0.000 2.353 92 G HA2 -0.287 3.757 3.960 0.062 0.000 0.239 92 G HA3 -0.287 3.731 3.960 -0.021 -0.071 0.239 92 G C -0.488 174.482 174.900 0.116 0.000 1.295 92 G CA 1.290 46.391 45.100 0.001 0.000 0.884 92 G HN -0.424 7.731 8.290 -0.128 0.057 0.537 93 G N 5.234 114.157 108.800 0.205 0.000 2.268 93 G HA2 -0.411 3.763 3.960 0.356 0.000 0.240 93 G HA3 -0.411 3.811 3.960 0.437 0.000 0.240 93 G C -0.082 174.968 174.900 0.250 0.000 1.010 93 G CA -0.146 45.146 45.100 0.320 0.000 0.618 93 G HN -0.383 8.028 8.290 0.203 0.000 0.516 94 D N 3.173 123.696 120.400 0.206 0.000 2.400 94 D HA -0.105 4.793 4.640 0.211 -0.132 0.238 94 D C -1.731 174.689 176.300 0.201 0.000 1.157 94 D CA 1.423 55.549 54.000 0.210 0.000 0.889 94 D CB 0.602 41.494 40.800 0.152 0.000 1.199 94 D HN -0.435 7.924 8.370 0.151 0.102 0.436 95 A N -0.278 122.669 122.820 0.212 0.000 2.375 95 A HA 0.552 4.821 4.320 -0.086 0.000 0.295 95 A C -2.345 175.420 177.584 0.302 0.000 1.066 95 A CA -1.023 51.076 52.037 0.103 0.000 0.722 95 A CB 2.840 21.914 19.000 0.124 0.000 1.206 95 A HN 0.342 8.669 8.150 0.295 0.000 0.435 96 H N 2.759 121.876 119.070 0.078 0.000 2.499 96 H HA 0.870 5.708 4.556 0.159 -0.186 0.340 96 H C -0.888 174.419 175.328 -0.035 0.000 1.148 96 H CA -3.266 52.882 56.048 0.167 0.000 1.215 96 H CB 3.497 33.493 29.762 0.390 0.000 1.529 96 H HN -0.030 8.222 8.280 -0.046 0.000 0.510 97 F N 0.024 119.924 119.950 -0.083 0.000 2.482 97 F HA 0.168 4.712 4.527 0.029 0.000 0.331 97 F C -1.236 174.565 175.800 0.001 0.000 1.115 97 F CA -1.189 56.747 58.000 -0.107 0.000 0.955 97 F CB 2.680 41.372 39.000 -0.512 0.000 1.136 97 F HN 0.004 8.413 8.300 0.183 0.000 0.452 98 D N 3.245 123.688 120.400 0.071 0.000 2.342 98 D HA -0.036 4.125 4.640 -0.798 0.000 0.260 98 D C 0.378 176.778 176.300 0.168 0.000 1.278 98 D CA 0.155 53.934 54.000 -0.370 0.000 0.910 98 D CB 0.435 40.810 40.800 -0.709 0.000 1.079 98 D HN -0.083 8.381 8.370 0.158 0.000 0.496 99 E N 7.211 127.508 120.200 0.161 0.000 2.511 99 E HA -0.163 4.534 4.350 0.579 0.000 0.196 99 E C 0.089 176.699 176.600 0.016 0.000 1.066 99 E CA 0.594 57.157 56.400 0.272 0.000 0.871 99 E CB 0.015 29.849 29.700 0.224 0.000 0.863 99 E HN -0.154 8.212 8.360 0.010 0.000 0.520 100 D N -1.528 118.806 120.400 -0.109 0.000 2.224 100 D HA -0.063 4.527 4.640 -0.083 0.000 0.205 100 D C 0.575 176.757 176.300 -0.197 0.000 0.965 100 D CA 1.977 55.898 54.000 -0.132 0.000 0.852 100 D CB 0.350 41.067 40.800 -0.139 0.000 0.947 100 D HN -0.015 8.566 8.370 -0.176 -0.317 0.494 101 E N -1.730 118.268 120.200 -0.337 0.000 2.318 101 E HA 0.095 4.255 4.350 -0.316 0.000 0.265 101 E C -1.121 175.127 176.600 -0.586 0.000 1.069 101 E CA -0.476 55.631 56.400 -0.487 0.000 0.893 101 E CB 0.840 30.089 29.700 -0.751 0.000 1.076 101 E HN -0.785 7.350 8.360 -0.339 0.022 0.414 102 R N 2.182 122.430 120.500 -0.420 0.000 2.202 102 R HA 0.117 4.330 4.340 -0.213 0.000 0.334 102 R C -0.572 175.557 176.300 -0.285 0.000 1.036 102 R CA -0.359 55.580 56.100 -0.268 0.000 0.878 102 R CB 0.781 31.021 30.300 -0.101 0.000 1.067 102 R HN 0.377 8.463 8.270 -0.307 0.000 0.457 103 W N 6.375 127.724 121.300 0.081 0.000 2.315 103 W HA 0.008 4.762 4.660 0.155 0.000 0.316 103 W C -0.560 176.019 176.519 0.101 0.000 1.211 103 W CA -0.453 56.959 57.345 0.113 0.000 1.201 103 W CB 1.013 30.532 29.460 0.099 0.000 1.184 103 W HN 0.278 8.471 8.180 0.021 0.000 0.544 104 T N -1.960 112.836 114.554 0.404 0.000 2.838 104 T HA 0.401 4.879 4.350 0.214 0.000 0.292 104 T C -1.363 173.489 174.700 0.253 0.000 1.113 104 T CA -2.050 60.204 62.100 0.256 0.000 1.008 104 T CB 2.841 71.821 68.868 0.188 0.000 1.259 104 T HN -0.023 8.529 8.240 0.520 0.000 0.520 105 N N -0.734 118.079 118.700 0.189 0.000 2.291 105 N HA 0.143 4.992 4.740 0.181 0.000 0.244 105 N C -1.519 174.073 175.510 0.137 0.000 1.216 105 N CA 0.057 53.205 53.050 0.164 0.000 0.879 105 N CB 0.925 39.496 38.487 0.141 0.000 1.167 105 N HN 0.399 8.877 8.380 0.164 0.000 0.515 106 N N -1.978 116.814 118.700 0.154 0.000 3.506 106 N HA 0.114 4.895 4.740 0.068 0.000 0.331 106 N C -0.935 174.657 175.510 0.137 0.000 1.631 106 N CA -0.971 52.157 53.050 0.131 0.000 0.786 106 N CB 0.854 39.452 38.487 0.185 0.000 2.023 106 N HN -0.830 7.654 8.380 0.175 0.000 0.621 107 F N -2.720 117.295 119.950 0.108 0.000 2.605 107 F HA -0.234 4.130 4.527 -0.271 0.000 0.296 107 F C 0.507 176.268 175.800 -0.065 0.000 1.146 107 F CA 1.395 59.320 58.000 -0.125 0.000 1.478 107 F CB -0.634 38.200 39.000 -0.276 0.000 1.107 107 F HN 0.120 8.619 8.300 0.331 0.000 0.600 108 R N -1.420 119.166 120.500 0.144 0.000 3.372 108 R HA -0.233 4.129 4.340 0.037 0.000 0.245 108 R C 0.550 176.829 176.300 -0.035 0.000 1.061 108 R CA 0.408 56.543 56.100 0.058 0.000 1.113 108 R CB 0.199 30.544 30.300 0.074 0.000 0.921 108 R HN -0.599 7.739 8.270 0.169 0.034 0.485 109 E N -1.479 118.641 120.200 -0.134 0.000 2.033 109 E HA -0.296 3.752 4.350 -0.503 0.000 0.199 109 E C 0.259 176.375 176.600 -0.806 0.000 1.011 109 E CA 2.878 58.990 56.400 -0.479 0.000 0.815 109 E CB 0.269 29.745 29.700 -0.372 0.000 0.755 109 E HN 0.118 8.434 8.360 -0.073 0.000 0.451 110 Y N -6.059 114.248 120.300 0.010 0.000 2.581 110 Y HA 0.122 4.657 4.550 -0.025 0.000 0.345 110 Y C -1.886 174.182 175.900 0.280 0.000 1.036 110 Y CA -1.079 57.044 58.100 0.038 0.000 1.042 110 Y CB 3.778 42.180 38.460 -0.096 0.000 1.289 110 Y HN -0.903 7.410 8.280 0.055 0.000 0.471 111 N N 0.558 119.600 118.700 0.569 0.000 2.425 111 N HA 0.314 5.455 4.740 0.367 -0.181 0.268 111 N C 0.289 176.072 175.510 0.455 0.000 0.991 111 N CA -0.197 53.114 53.050 0.436 0.000 0.931 111 N CB 1.384 40.058 38.487 0.311 0.000 1.130 111 N HN -0.033 8.776 8.380 0.716 0.000 0.493 112 L N 5.813 127.268 121.223 0.386 0.000 2.042 112 L HA -0.399 4.015 4.340 0.123 0.000 0.210 112 L C 0.426 177.363 176.870 0.112 0.000 1.076 112 L CA 3.254 58.201 54.840 0.178 0.000 0.749 112 L CB -0.031 42.059 42.059 0.051 0.000 0.893 112 L HN 0.170 8.621 8.230 0.368 0.000 0.432 113 H N -1.326 117.776 119.070 0.053 0.000 2.352 113 H HA -0.425 4.107 4.556 -0.040 0.000 0.299 113 H C 1.682 177.035 175.328 0.041 0.000 1.097 113 H CA 4.462 60.509 56.048 -0.001 0.000 1.311 113 H CB 0.043 29.779 29.762 -0.044 0.000 1.377 113 H HN 0.331 8.763 8.280 0.254 0.000 0.504 114 R N -1.226 119.475 120.500 0.335 0.000 2.091 114 R HA -0.285 4.229 4.340 0.290 0.000 0.238 114 R C 2.158 178.618 176.300 0.266 0.000 1.136 114 R CA 2.492 58.763 56.100 0.285 0.000 0.959 114 R CB -1.080 29.375 30.300 0.257 0.000 0.856 114 R HN -0.022 8.438 8.270 0.317 0.000 0.437 115 V N -0.433 119.650 119.914 0.281 0.000 2.379 115 V HA -0.426 3.848 4.120 0.257 0.000 0.245 115 V C 1.577 177.789 176.094 0.197 0.000 1.044 115 V CA 4.176 66.623 62.300 0.246 0.000 1.036 115 V CB -0.292 31.677 31.823 0.243 0.000 0.664 115 V HN -0.679 7.698 8.190 0.313 0.000 0.453 116 A N -0.617 122.294 122.820 0.151 0.000 1.883 116 A HA -0.373 4.171 4.320 0.374 0.000 0.217 116 A C 1.823 179.382 177.584 -0.043 0.000 1.186 116 A CA 3.416 55.516 52.037 0.104 0.000 0.624 116 A CB -0.993 17.915 19.000 -0.152 0.000 0.822 116 A HN 0.056 8.267 8.150 0.100 0.000 0.444 117 A N -2.362 120.403 122.820 -0.091 0.000 1.908 117 A HA -0.362 3.951 4.320 -0.011 0.000 0.218 117 A C 1.658 179.314 177.584 0.119 0.000 1.181 117 A CA 3.028 55.081 52.037 0.027 0.000 0.627 117 A CB -0.881 18.191 19.000 0.119 0.000 0.818 117 A HN 0.174 8.247 8.150 -0.130 0.000 0.445 118 H N 0.340 119.449 119.070 0.066 0.000 2.353 118 H HA -0.233 4.356 4.556 0.054 0.000 0.300 118 H C 2.523 177.853 175.328 0.004 0.000 1.090 118 H CA 3.790 59.870 56.048 0.054 0.000 1.327 118 H CB 0.220 30.043 29.762 0.100 0.000 1.383 118 H HN -0.403 7.945 8.280 0.253 0.083 0.508 119 E N -0.813 119.451 120.200 0.107 0.000 2.077 119 E HA -0.402 4.041 4.350 0.156 0.000 0.193 119 E C 2.371 178.915 176.600 -0.093 0.000 0.989 119 E CA 3.144 59.564 56.400 0.033 0.000 0.800 119 E CB -0.070 29.601 29.700 -0.048 0.000 0.746 119 E HN -0.341 8.039 8.360 0.157 0.075 0.452 120 L N -1.324 119.784 121.223 -0.192 0.000 2.083 120 L HA -0.376 3.791 4.340 -0.288 0.000 0.209 120 L C 2.234 178.817 176.870 -0.477 0.000 1.083 120 L CA 2.756 57.371 54.840 -0.375 0.000 0.752 120 L CB -0.663 41.044 42.059 -0.587 0.000 0.899 120 L HN -0.186 7.868 8.230 -0.146 0.089 0.433 121 G N -1.694 106.818 108.800 -0.480 0.000 2.440 121 G HA2 -0.425 3.122 3.960 -0.689 0.000 0.218 121 G HA3 -0.425 3.218 3.960 -0.529 0.000 0.218 121 G C 1.080 175.711 174.900 -0.447 0.000 1.154 121 G CA 2.355 47.125 45.100 -0.550 0.000 0.767 121 G HN -0.093 7.883 8.290 -0.352 0.104 0.552 122 H N 2.419 121.327 119.070 -0.270 0.000 2.357 122 H HA 0.076 4.663 4.556 -0.185 -0.142 0.301 122 H C 3.738 178.997 175.328 -0.115 0.000 1.082 122 H CA 2.713 58.651 56.048 -0.184 0.000 1.342 122 H CB -0.262 29.408 29.762 -0.153 0.000 1.389 122 H HN -0.531 7.428 8.280 -0.404 0.079 0.511 123 S N 1.539 117.251 115.700 0.020 0.000 2.382 123 S HA -0.306 4.251 4.470 0.145 0.000 0.228 123 S C 1.496 176.174 174.600 0.129 0.000 1.027 123 S CA 3.928 62.186 58.200 0.098 0.000 0.991 123 S CB 0.236 63.491 63.200 0.091 0.000 0.823 123 S HN -0.110 8.108 8.310 -0.032 0.073 0.469 124 L N -4.760 116.448 121.223 -0.026 0.000 2.610 124 L HA -0.143 4.312 4.340 0.192 0.000 0.232 124 L C 0.049 176.937 176.870 0.030 0.000 1.149 124 L CA 0.136 54.986 54.840 0.017 0.000 0.872 124 L CB -0.034 41.898 42.059 -0.211 0.000 0.992 124 L HN -0.139 7.981 8.230 -0.171 0.007 0.447 125 G N -2.864 105.934 108.800 -0.004 0.000 2.159 125 G HA2 -0.371 3.585 3.960 -0.007 0.000 0.256 125 G HA3 -0.371 3.589 3.960 0.001 0.000 0.256 125 G C -0.251 174.617 174.900 -0.053 0.000 0.977 125 G CA -0.005 45.087 45.100 -0.013 0.000 0.652 125 G HN -0.396 7.664 8.290 -0.008 0.225 0.531 126 L N -0.481 120.672 121.223 -0.118 0.000 2.397 126 L HA 0.040 4.335 4.340 -0.074 0.000 0.271 126 L C -0.479 176.282 176.870 -0.181 0.000 1.148 126 L CA 0.352 55.110 54.840 -0.136 0.000 0.825 126 L CB 0.396 42.347 42.059 -0.180 0.000 1.117 126 L HN -0.076 8.006 8.230 -0.159 0.053 0.456 127 S N 1.517 117.145 115.700 -0.120 0.000 2.718 127 S HA 0.265 4.607 4.470 -0.214 0.000 0.300 127 S C -0.563 174.002 174.600 -0.058 0.000 1.117 127 S CA -1.374 56.740 58.200 -0.143 0.000 1.002 127 S CB 1.669 64.815 63.200 -0.089 0.000 1.092 127 S HN -0.053 8.214 8.310 -0.071 0.000 0.542 128 H N -0.252 118.811 119.070 -0.012 0.000 2.830 128 H HA -0.017 4.676 4.556 -0.001 -0.138 0.382 128 H C -0.230 175.092 175.328 -0.010 0.000 1.423 128 H CA 0.625 56.673 56.048 -0.001 0.000 1.464 128 H CB 0.644 30.418 29.762 0.020 0.000 1.495 128 H HN 0.155 8.223 8.280 -0.352 0.000 0.617 129 S N -2.697 113.081 115.700 0.130 0.000 2.596 129 S HA 0.255 4.767 4.470 0.069 0.000 0.270 129 S C -0.418 174.208 174.600 0.044 0.000 1.155 129 S CA -1.378 56.871 58.200 0.082 0.000 0.827 129 S CB 1.158 64.421 63.200 0.104 0.000 1.130 129 S HN 0.212 8.583 8.310 0.103 0.000 0.467 130 T N -0.338 114.260 114.554 0.075 0.000 3.144 130 T HA 0.039 4.415 4.350 0.042 0.000 0.249 130 T C -0.521 174.335 174.700 0.260 0.000 1.089 130 T CA -0.232 61.938 62.100 0.118 0.000 0.989 130 T CB -0.136 68.783 68.868 0.084 0.000 0.992 130 T HN 0.345 8.630 8.240 0.074 0.000 0.540 131 D N 2.791 123.331 120.400 0.233 0.000 2.339 131 D HA 0.068 4.791 4.640 0.138 0.000 0.241 131 D C 0.460 176.890 176.300 0.216 0.000 1.183 131 D CA -1.002 53.108 54.000 0.183 0.000 0.859 131 D CB 0.573 41.442 40.800 0.114 0.000 1.067 131 D HN -0.885 7.514 8.370 0.188 0.083 0.484 132 I N 6.569 127.165 120.570 0.044 0.000 2.423 132 I HA -0.347 3.296 4.170 -0.879 0.000 0.254 132 I C -0.064 175.946 176.117 -0.179 0.000 1.151 132 I CA 1.330 62.429 61.300 -0.335 0.000 1.421 132 I CB 0.225 38.011 38.000 -0.356 0.000 1.079 132 I HN 0.259 8.502 8.210 0.056 0.000 0.431 133 G N -2.971 105.791 108.800 -0.063 0.000 2.848 133 G HA2 -0.111 3.798 3.960 -0.087 0.000 0.208 133 G HA3 -0.111 3.827 3.960 -0.038 0.000 0.208 133 G C -1.107 173.784 174.900 -0.015 0.000 1.152 133 G CA -0.261 44.807 45.100 -0.052 0.000 0.789 133 G HN -0.332 8.247 8.290 -0.025 -0.305 0.531 134 A N -0.348 122.500 122.820 0.046 0.000 2.301 134 A HA 0.181 4.533 4.320 0.053 0.000 0.312 134 A C -0.047 177.601 177.584 0.106 0.000 1.182 134 A CA -1.304 50.786 52.037 0.088 0.000 0.826 134 A CB 1.640 20.727 19.000 0.145 0.000 1.134 134 A HN -0.373 7.606 8.150 0.072 0.215 0.501 135 L N 3.854 125.130 121.223 0.088 0.000 2.141 135 L HA -0.222 4.148 4.340 0.052 0.000 0.209 135 L C 1.507 178.508 176.870 0.219 0.000 1.094 135 L CA 2.463 57.367 54.840 0.107 0.000 0.763 135 L CB 0.071 42.188 42.059 0.097 0.000 0.908 135 L HN 0.671 8.943 8.230 0.070 0.000 0.437 136 M N -4.925 114.807 119.600 0.220 0.000 2.747 136 M HA -0.117 4.644 4.480 0.467 0.000 0.221 136 M C -0.225 176.213 176.300 0.230 0.000 1.107 136 M CA -1.929 53.531 55.300 0.266 0.000 1.031 136 M CB -2.888 29.780 32.600 0.113 0.000 1.727 136 M HN -0.357 8.021 8.290 0.175 0.017 0.517 137 Y N 3.821 124.164 120.300 0.072 0.000 2.620 137 Y HA -0.069 4.489 4.550 0.014 0.000 0.330 137 Y C -0.513 175.335 175.900 -0.087 0.000 1.186 137 Y CA 0.193 58.292 58.100 -0.001 0.000 1.467 137 Y CB 0.711 39.163 38.460 -0.013 0.000 1.262 137 Y HN -0.873 7.440 8.280 0.302 0.148 0.550 138 P HA -0.177 3.903 4.420 -0.568 0.000 0.215 138 P C -1.055 176.174 177.300 -0.118 0.000 1.153 138 P CA 1.119 63.963 63.100 -0.428 0.000 0.853 138 P CB 0.090 31.539 31.700 -0.418 0.000 0.788 139 S N -2.410 113.343 115.700 0.087 0.000 2.513 139 S HA -0.050 4.517 4.470 0.161 0.000 0.276 139 S C -0.811 173.970 174.600 0.301 0.000 1.254 139 S CA -0.499 57.851 58.200 0.250 0.000 1.053 139 S CB 0.718 64.116 63.200 0.330 0.000 0.958 139 S HN -0.645 7.658 8.310 -0.011 0.000 0.491 140 Y N 7.213 127.599 120.300 0.142 0.000 2.511 140 Y HA -0.125 4.504 4.550 0.132 0.000 0.332 140 Y C -1.076 174.911 175.900 0.145 0.000 1.177 140 Y CA 1.450 59.640 58.100 0.150 0.000 1.422 140 Y CB 0.840 39.420 38.460 0.199 0.000 1.271 140 Y HN 0.197 8.686 8.280 0.348 0.000 0.550 141 T N 5.935 120.181 114.554 -0.513 0.000 2.982 141 T HA 0.055 4.419 4.350 0.024 0.000 0.321 141 T C -1.662 172.818 174.700 -0.366 0.000 1.229 141 T CA -1.094 60.866 62.100 -0.234 0.000 1.044 141 T CB 2.091 70.866 68.868 -0.155 0.000 1.184 141 T HN -0.430 7.237 8.240 -0.955 0.000 0.477 142 F N 6.207 126.046 119.950 -0.185 0.000 2.471 142 F HA 0.104 4.512 4.527 -0.198 0.000 0.365 142 F C -0.580 175.144 175.800 -0.126 0.000 1.095 142 F CA 0.981 58.902 58.000 -0.131 0.000 1.174 142 F CB 0.930 39.940 39.000 0.016 0.000 1.105 142 F HN 0.243 8.671 8.300 0.212 0.000 0.535 143 S N 6.329 121.646 115.700 -0.637 0.000 2.559 143 S HA 0.076 4.442 4.470 -0.172 0.000 0.226 143 S C -0.268 174.030 174.600 -0.504 0.000 1.000 143 S CA -0.482 57.484 58.200 -0.389 0.000 0.948 143 S CB 1.499 64.512 63.200 -0.311 0.000 0.870 143 S HN 0.652 8.438 8.310 -0.874 0.000 0.497 144 G N 2.749 110.862 108.800 -1.146 0.000 2.720 144 G HA2 -0.456 2.964 3.960 -0.899 0.000 0.293 144 G HA3 -0.456 3.369 3.960 -0.224 0.000 0.293 144 G C -0.898 173.705 174.900 -0.495 0.000 1.256 144 G CA 0.373 45.057 45.100 -0.693 0.000 0.974 144 G HN 0.095 6.958 8.290 -2.286 0.055 0.551 145 D N 4.013 124.244 120.400 -0.281 0.000 2.372 145 D HA 0.047 4.532 4.640 -0.258 0.000 0.243 145 D C -0.035 176.091 176.300 -0.290 0.000 1.121 145 D CA 0.210 54.060 54.000 -0.250 0.000 0.898 145 D CB 0.840 41.542 40.800 -0.162 0.000 1.202 145 D HN -0.001 8.250 8.370 -0.198 0.000 0.428 146 V N 3.092 122.808 119.914 -0.331 0.000 2.364 146 V HA 0.032 3.994 4.120 -0.263 0.000 0.272 146 V C -1.012 174.921 176.094 -0.267 0.000 1.036 146 V CA -0.191 61.921 62.300 -0.312 0.000 0.880 146 V CB 0.573 32.142 31.823 -0.424 0.000 0.991 146 V HN -0.005 7.965 8.190 -0.367 0.000 0.460 147 Q N 4.236 123.905 119.800 -0.217 0.000 2.421 147 Q HA 0.349 4.542 4.340 -0.244 0.000 0.280 147 Q C -1.443 174.423 176.000 -0.224 0.000 1.085 147 Q CA -1.682 53.992 55.803 -0.215 0.000 0.807 147 Q CB 3.063 31.701 28.738 -0.167 0.000 1.405 147 Q HN 0.029 8.182 8.270 -0.196 0.000 0.419 148 L N -0.035 121.016 121.223 -0.288 0.000 2.453 148 L HA -0.085 4.077 4.340 -0.296 0.000 0.261 148 L C 0.093 176.874 176.870 -0.148 0.000 1.179 148 L CA -0.423 54.238 54.840 -0.298 0.000 0.813 148 L CB 0.374 42.163 42.059 -0.450 0.000 1.110 148 L HN 0.082 8.130 8.230 -0.305 0.000 0.466 149 A N -0.579 122.195 122.820 -0.078 0.000 2.294 149 A HA 0.304 4.599 4.320 -0.043 0.000 0.330 149 A C 0.000 177.581 177.584 -0.005 0.000 1.133 149 A CA -1.337 50.683 52.037 -0.029 0.000 0.836 149 A CB 2.827 21.831 19.000 0.007 0.000 1.190 149 A HN 0.147 8.261 8.150 -0.059 0.000 0.492 150 Q N 2.520 122.320 119.800 0.001 0.000 2.135 150 Q HA -0.408 3.939 4.340 0.012 0.000 0.204 150 Q C 0.800 176.822 176.000 0.036 0.000 0.981 150 Q CA 4.138 59.950 55.803 0.015 0.000 0.856 150 Q CB -0.135 28.610 28.738 0.011 0.000 0.902 150 Q HN 0.636 8.902 8.270 -0.006 0.000 0.425 151 D N -2.329 118.096 120.400 0.041 0.000 2.149 151 D HA -0.287 4.382 4.640 0.049 0.000 0.198 151 D C 1.700 178.045 176.300 0.076 0.000 0.990 151 D CA 3.576 57.608 54.000 0.054 0.000 0.839 151 D CB -0.687 40.147 40.800 0.057 0.000 0.948 151 D HN 0.429 8.812 8.370 0.033 0.007 0.460 152 D N -0.742 119.714 120.400 0.093 0.000 2.137 152 D HA -0.137 4.591 4.640 0.146 0.000 0.202 152 D C 2.334 178.743 176.300 0.181 0.000 0.970 152 D CA 3.361 57.455 54.000 0.157 0.000 0.837 152 D CB -0.103 40.825 40.800 0.214 0.000 0.981 152 D HN -0.900 7.415 8.370 0.074 0.099 0.475 153 I N 0.973 121.618 120.570 0.124 0.000 2.179 153 I HA -0.613 3.663 4.170 0.176 0.000 0.242 153 I C 1.705 177.891 176.117 0.115 0.000 1.088 153 I CA 4.364 65.737 61.300 0.121 0.000 1.357 153 I CB -0.077 37.957 38.000 0.056 0.000 1.051 153 I HN 0.353 8.611 8.210 0.079 0.000 0.409 154 D N -0.376 120.075 120.400 0.085 0.000 2.144 154 D HA -0.228 4.454 4.640 0.071 0.000 0.199 154 D C 2.818 179.168 176.300 0.083 0.000 0.984 154 D CA 3.339 57.383 54.000 0.073 0.000 0.834 154 D CB -0.741 40.091 40.800 0.054 0.000 0.955 154 D HN 0.278 8.691 8.370 0.072 0.000 0.465 155 G N -0.051 108.803 108.800 0.090 0.000 2.433 155 G HA2 -0.283 3.713 3.960 0.061 0.000 0.216 155 G HA3 -0.283 3.724 3.960 0.079 0.000 0.216 155 G C 1.168 176.133 174.900 0.108 0.000 1.186 155 G CA 1.931 47.080 45.100 0.082 0.000 0.779 155 G HN -0.397 7.868 8.290 0.093 0.081 0.543 156 I N 2.222 122.884 120.570 0.153 0.000 2.315 156 I HA -0.374 3.917 4.170 0.202 0.000 0.248 156 I C 1.300 177.560 176.117 0.239 0.000 1.117 156 I CA 1.310 62.734 61.300 0.208 0.000 1.404 156 I CB 0.173 38.315 38.000 0.236 0.000 1.071 156 I HN -0.093 8.219 8.210 0.170 0.000 0.419 157 Q N -0.322 119.588 119.800 0.182 0.000 2.119 157 Q HA -0.356 4.227 4.340 0.194 -0.126 0.201 157 Q C 2.538 178.617 176.000 0.132 0.000 0.972 157 Q CA 2.931 58.831 55.803 0.161 0.000 0.847 157 Q CB 0.053 28.861 28.738 0.116 0.000 0.903 157 Q HN 0.099 8.467 8.270 0.163 0.000 0.433 158 A N -0.841 122.036 122.820 0.095 0.000 1.902 158 A HA -0.234 4.114 4.320 0.046 0.000 0.217 158 A C 1.735 179.334 177.584 0.025 0.000 1.181 158 A CA 2.618 54.686 52.037 0.052 0.000 0.623 158 A CB -0.555 18.467 19.000 0.037 0.000 0.818 158 A HN -0.065 8.036 8.150 0.097 0.106 0.443 159 I N -2.956 117.629 120.570 0.024 0.000 2.142 159 I HA -0.437 3.655 4.170 -0.129 0.000 0.240 159 I C 1.508 177.487 176.117 -0.230 0.000 1.078 159 I CA 3.255 64.485 61.300 -0.117 0.000 1.343 159 I CB 0.321 38.242 38.000 -0.131 0.000 1.046 159 I HN -0.518 7.736 8.210 0.073 0.000 0.405 160 Y N -3.091 117.227 120.300 0.029 0.000 2.269 160 Y HA -0.027 4.532 4.550 0.016 0.000 0.279 160 Y C 0.390 176.303 175.900 0.022 0.000 1.118 160 Y CA 1.424 59.538 58.100 0.023 0.000 1.145 160 Y CB 1.160 39.637 38.460 0.028 0.000 1.081 160 Y HN -0.454 7.998 8.280 0.286 0.000 0.501 161 G N -4.775 104.158 108.800 0.221 0.000 2.345 161 G HA2 -0.092 3.968 3.960 0.094 0.000 0.285 161 G HA3 -0.092 3.932 3.960 0.106 0.000 0.285 161 G C -2.685 172.282 174.900 0.111 0.000 1.297 161 G CA -0.537 44.637 45.100 0.123 0.000 0.875 161 G HN -0.724 7.736 8.290 0.283 0.000 0.506 162 R N -1.232 119.315 120.500 0.079 0.000 2.500 162 R HA 0.102 4.486 4.340 0.074 0.000 0.275 162 R C 0.770 177.106 176.300 0.061 0.000 1.051 162 R CA -0.067 56.073 56.100 0.067 0.000 1.088 162 R CB 1.006 31.336 30.300 0.051 0.000 1.063 162 R HN 0.232 8.543 8.270 0.068 0.000 0.511 163 S N 4.185 119.920 115.700 0.058 0.000 4.175 163 S HA -0.133 4.367 4.470 0.050 0.000 0.193 163 S C -0.634 173.992 174.600 0.043 0.000 1.373 163 S CA 0.199 58.429 58.200 0.051 0.000 0.908 163 S CB -1.367 61.865 63.200 0.053 0.000 1.547 163 S HN 0.527 8.872 8.310 0.059 0.000 0.440 164 Q N 2.335 122.159 119.800 0.041 0.000 2.332 164 Q HA -0.113 4.246 4.340 0.032 0.000 0.263 164 Q C -0.625 175.395 176.000 0.033 0.000 0.979 164 Q CA 0.741 56.565 55.803 0.034 0.000 0.885 164 Q CB 0.786 29.543 28.738 0.032 0.000 1.218 164 Q HN -0.166 8.073 8.270 0.044 0.057 0.405 165 N N 2.850 121.567 118.700 0.029 0.000 2.824 165 N HA 0.238 4.995 4.740 0.029 0.000 0.224 165 N C -2.600 172.924 175.510 0.023 0.000 1.418 165 N CA -1.389 51.677 53.050 0.028 0.000 0.743 165 N CB 1.073 39.579 38.487 0.031 0.000 1.395 165 N HN 0.085 8.481 8.380 0.027 0.000 0.548 166 P HA -0.066 4.364 4.420 0.017 0.000 0.264 166 P C -0.984 176.326 177.300 0.016 0.000 1.236 166 P CA -0.108 63.002 63.100 0.017 0.000 0.811 166 P CB 0.086 31.796 31.700 0.016 0.000 0.840 167 V N 3.820 123.743 119.914 0.015 0.000 2.583 167 V HA 0.005 4.133 4.120 0.013 0.000 0.287 167 V C 0.170 176.271 176.094 0.011 0.000 1.051 167 V CA -0.245 62.063 62.300 0.013 0.000 1.010 167 V CB 0.967 32.798 31.823 0.013 0.000 0.988 167 V HN 0.022 8.221 8.190 0.015 0.000 0.478 168 Q N 6.132 125.938 119.800 0.010 0.000 2.259 168 Q HA 0.261 4.606 4.340 0.008 0.000 0.246 168 Q C -1.261 174.744 176.000 0.007 0.000 0.920 168 Q CA -1.484 54.324 55.803 0.008 0.000 0.895 168 Q CB -0.012 28.731 28.738 0.007 0.000 1.220 168 Q HN 0.072 8.348 8.270 0.010 0.000 0.439 169 P HA 0.000 4.424 4.420 0.006 0.000 0.216 169 P CA 0.000 63.104 63.100 0.006 0.000 0.800 169 P CB 0.000 31.703 31.700 0.005 0.000 0.726