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 1xwn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAAIPPDSWQ PPNVYLETSM GIIVLELYWK HAPKTCKNFA ELARRGYYNG DATA SEQUENCE TKFHRIIKDF MIQGGDPTGT GRGGASIYGK QFEDELHPDL KFTGAGILAM DATA SEQUENCE ANAGPDTNGS QFFVTLAPTQ WLDGKHTIFG RVCQGIGMVN RVGMVETNSQ DATA SEQUENCE DRPVDDVKII KAYPSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.481 4.480 0.002 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 A N 1.406 124.228 122.820 0.003 0.000 1.726 2 A HA -0.138 4.184 4.320 0.004 0.000 0.224 2 A C -1.425 176.162 177.584 0.005 0.000 1.317 2 A CA -0.052 51.987 52.037 0.004 0.000 0.685 2 A CB -0.335 18.667 19.000 0.003 0.000 1.175 2 A HN 0.442 8.594 8.150 0.003 0.000 0.230 3 A N 0.537 123.361 122.820 0.006 0.000 2.318 3 A HA 0.277 4.602 4.320 0.008 0.000 0.324 3 A C -0.373 177.218 177.584 0.011 0.000 1.170 3 A CA -0.649 51.393 52.037 0.009 0.000 0.810 3 A CB 1.115 20.121 19.000 0.010 0.000 1.198 3 A HN -0.027 8.127 8.150 0.006 0.000 0.484 4 I N 1.488 122.066 120.570 0.013 0.000 2.269 4 I HA 0.300 4.479 4.170 0.014 0.000 0.293 4 I C -1.368 174.763 176.117 0.023 0.000 1.106 4 I CA -2.855 58.455 61.300 0.016 0.000 1.248 4 I CB 0.029 38.038 38.000 0.015 0.000 1.444 4 I HN 0.107 8.325 8.210 0.012 0.000 0.497 5 P HA -0.095 4.340 4.420 0.024 0.000 0.214 5 P C -1.370 175.950 177.300 0.032 0.000 1.169 5 P CA 1.437 64.551 63.100 0.023 0.000 0.908 5 P CB -1.639 30.071 31.700 0.017 0.000 0.791 6 P HA 0.233 4.677 4.420 0.041 0.000 0.274 6 P C -1.750 175.587 177.300 0.062 0.000 1.246 6 P CA 0.227 63.351 63.100 0.041 0.000 0.795 6 P CB 1.153 32.872 31.700 0.031 0.000 1.006 7 D N -2.274 118.181 120.400 0.091 0.000 2.596 7 D HA 0.192 4.886 4.640 0.091 0.000 0.262 7 D C -1.256 175.141 176.300 0.160 0.000 1.210 7 D CA -0.710 53.373 54.000 0.138 0.000 0.873 7 D CB 2.879 43.828 40.800 0.249 0.000 1.408 7 D HN -0.129 8.291 8.370 0.083 0.000 0.441 8 S N -1.337 114.460 115.700 0.162 0.000 2.614 8 S HA 0.378 4.955 4.470 0.179 0.000 0.288 8 S C -0.611 174.084 174.600 0.158 0.000 1.137 8 S CA -0.489 57.798 58.200 0.145 0.000 0.992 8 S CB 1.571 64.794 63.200 0.039 0.000 1.026 8 S HN 0.193 8.568 8.310 0.109 0.000 0.486 9 W N 3.498 124.754 121.300 -0.074 0.000 2.783 9 W HA 0.079 4.691 4.660 -0.080 0.000 0.287 9 W C -0.851 175.578 176.519 -0.150 0.000 1.085 9 W CA 0.691 57.982 57.345 -0.090 0.000 1.646 9 W CB 0.367 29.786 29.460 -0.070 0.000 1.135 9 W HN 0.110 8.504 8.180 0.358 0.000 0.548 10 Q N -0.589 119.255 119.800 0.074 0.000 2.729 10 Q HA -0.179 4.104 4.340 -0.095 0.000 0.184 10 Q C -2.357 173.526 176.000 -0.196 0.000 1.453 10 Q CA 0.645 56.365 55.803 -0.138 0.000 0.579 10 Q CB -1.306 27.244 28.738 -0.314 0.000 0.717 10 Q HN -0.035 8.333 8.270 0.163 0.000 0.316 11 P HA 0.083 4.516 4.420 0.022 0.000 0.264 11 P C -2.001 175.244 177.300 -0.092 0.000 1.229 11 P CA -0.976 62.102 63.100 -0.036 0.000 0.780 11 P CB 0.070 31.795 31.700 0.043 0.000 0.808 12 P HA 0.067 4.618 4.420 0.219 0.000 0.257 12 P C -1.236 176.309 177.300 0.408 0.000 1.325 12 P CA -0.265 62.958 63.100 0.204 0.000 0.850 12 P CB 0.965 32.723 31.700 0.096 0.000 1.324 13 N N -1.256 117.603 118.700 0.264 0.000 2.370 13 N HA 0.517 5.520 4.740 0.179 -0.156 0.303 13 N C -1.839 173.812 175.510 0.235 0.000 1.103 13 N CA -0.679 52.502 53.050 0.218 0.000 0.848 13 N CB 3.862 42.467 38.487 0.196 0.000 1.235 13 N HN -0.504 7.903 8.380 0.204 0.095 0.496 14 V N 2.252 122.263 119.914 0.163 0.000 2.604 14 V HA 0.405 4.633 4.120 0.180 0.000 0.305 14 V C -1.778 174.359 176.094 0.072 0.000 1.043 14 V CA -1.290 61.091 62.300 0.134 0.000 0.888 14 V CB 2.966 34.837 31.823 0.081 0.000 0.995 14 V HN 0.042 8.287 8.190 0.091 0.000 0.429 15 Y N 6.050 126.224 120.300 -0.209 0.000 2.478 15 Y HA 0.173 4.590 4.550 -0.222 0.000 0.329 15 Y C -1.664 173.982 175.900 -0.424 0.000 0.967 15 Y CA -1.258 56.621 58.100 -0.367 0.000 1.255 15 Y CB 1.083 39.169 38.460 -0.624 0.000 1.103 15 Y HN 0.396 8.715 8.280 0.065 0.000 0.497 16 L N 4.900 126.003 121.223 -0.199 0.000 2.282 16 L HA 0.177 4.447 4.340 -0.117 0.000 0.287 16 L C -1.130 175.701 176.870 -0.066 0.000 1.075 16 L CA -0.466 54.303 54.840 -0.120 0.000 0.839 16 L CB 1.064 43.080 42.059 -0.072 0.000 1.219 16 L HN -0.051 8.037 8.230 -0.237 0.000 0.434 17 E N 6.949 127.139 120.200 -0.017 0.000 1.775 17 E HA 0.043 4.435 4.350 0.070 0.000 0.266 17 E C -1.113 175.538 176.600 0.085 0.000 1.191 17 E CA -1.208 55.240 56.400 0.080 0.000 1.048 17 E CB -0.701 29.125 29.700 0.210 0.000 1.081 17 E HN 0.154 8.493 8.360 -0.035 0.000 0.434 18 T N 1.566 116.166 114.554 0.077 0.000 2.909 18 T HA 0.089 4.500 4.350 0.102 0.000 0.286 18 T C -0.699 174.057 174.700 0.093 0.000 1.002 18 T CA -0.464 61.698 62.100 0.103 0.000 1.074 18 T CB 1.246 70.207 68.868 0.155 0.000 0.984 18 T HN -0.230 8.019 8.240 0.058 0.025 0.495 19 S N 2.079 117.835 115.700 0.094 0.000 2.400 19 S HA -0.251 4.261 4.470 0.071 0.000 0.232 19 S C 1.628 176.270 174.600 0.070 0.000 1.025 19 S CA 2.828 61.074 58.200 0.077 0.000 0.993 19 S CB 0.178 63.422 63.200 0.073 0.000 0.808 19 S HN 0.520 8.796 8.310 0.102 0.096 0.478 20 M N -1.513 118.136 119.600 0.081 0.000 2.132 20 M HA -0.092 4.418 4.480 0.049 0.000 0.263 20 M C -0.414 175.910 176.300 0.040 0.000 1.065 20 M CA 0.721 56.056 55.300 0.058 0.000 1.122 20 M CB 0.295 32.929 32.600 0.058 0.000 1.365 20 M HN -0.920 7.416 8.290 0.108 0.019 0.411 21 G N -6.425 102.402 108.800 0.045 0.000 2.384 21 G HA2 -0.080 3.901 3.960 0.035 0.000 0.300 21 G HA3 -0.080 3.888 3.960 0.013 0.000 0.300 21 G C -2.831 172.081 174.900 0.020 0.000 1.582 21 G CA -0.868 44.248 45.100 0.028 0.000 0.875 21 G HN -0.567 7.676 8.290 0.064 0.085 0.628 22 I N 2.451 123.028 120.570 0.011 0.000 2.474 22 I HA 0.400 4.729 4.170 -0.019 -0.171 0.287 22 I C -0.891 175.165 176.117 -0.101 0.000 1.048 22 I CA -0.932 60.353 61.300 -0.025 0.000 1.383 22 I CB 1.341 39.353 38.000 0.020 0.000 1.412 22 I HN 0.197 8.420 8.210 0.022 0.000 0.531 23 I N 4.800 125.266 120.570 -0.173 0.000 2.656 23 I HA 0.446 4.487 4.170 -0.214 0.000 0.292 23 I C -2.186 173.722 176.117 -0.348 0.000 1.144 23 I CA -1.396 59.775 61.300 -0.214 0.000 1.038 23 I CB 3.221 41.151 38.000 -0.115 0.000 1.244 23 I HN -0.440 7.670 8.210 -0.167 0.000 0.420 24 V N 3.636 123.310 119.914 -0.399 0.000 2.567 24 V HA 0.705 4.712 4.120 -0.523 -0.201 0.289 24 V C -0.561 175.402 176.094 -0.218 0.000 1.049 24 V CA -1.277 60.771 62.300 -0.420 0.000 0.969 24 V CB 1.066 32.638 31.823 -0.419 0.000 0.995 24 V HN 0.582 8.490 8.190 -0.321 0.090 0.471 25 L N 3.803 124.926 121.223 -0.167 0.000 2.301 25 L HA 0.625 4.967 4.340 -0.181 -0.110 0.264 25 L C -1.369 175.413 176.870 -0.146 0.000 1.016 25 L CA -1.909 52.830 54.840 -0.169 0.000 0.821 25 L CB 3.903 45.852 42.059 -0.182 0.000 1.346 25 L HN 0.204 8.345 8.230 -0.150 0.000 0.429 26 E N 1.006 121.062 120.200 -0.240 0.000 2.182 26 E HA 0.413 4.718 4.350 -0.075 0.000 0.258 26 E C -1.691 174.611 176.600 -0.497 0.000 0.879 26 E CA -1.407 54.860 56.400 -0.221 0.000 0.754 26 E CB 3.244 32.856 29.700 -0.148 0.000 1.162 26 E HN 0.341 8.509 8.360 -0.322 0.000 0.419 27 L N 5.329 126.327 121.223 -0.375 0.000 2.325 27 L HA 0.232 4.042 4.340 -0.882 0.000 0.279 27 L C -0.392 176.136 176.870 -0.571 0.000 1.054 27 L CA -1.621 52.821 54.840 -0.663 0.000 0.804 27 L CB 1.736 43.357 42.059 -0.729 0.000 1.200 27 L HN -0.240 7.933 8.230 -0.095 0.000 0.436 28 Y N 1.587 121.709 120.300 -0.298 0.000 2.595 28 Y HA 0.078 4.641 4.550 0.022 0.000 0.347 28 Y C -0.145 175.689 175.900 -0.109 0.000 1.025 28 Y CA -1.529 56.506 58.100 -0.107 0.000 1.295 28 Y CB -1.876 36.556 38.460 -0.047 0.000 1.147 28 Y HN -0.224 7.646 8.280 -0.684 0.000 0.515 29 W N 2.863 124.264 121.300 0.167 0.000 3.310 29 W HA -0.121 4.613 4.660 0.123 0.000 0.259 29 W C -0.501 176.095 176.519 0.128 0.000 1.324 29 W CA 1.065 58.483 57.345 0.123 0.000 1.636 29 W CB -0.883 28.624 29.460 0.079 0.000 1.104 29 W HN 0.405 8.923 8.180 0.564 0.000 0.722 30 K N -1.741 118.855 120.400 0.327 0.000 2.218 30 K HA 0.011 4.477 4.320 0.243 0.000 0.214 30 K C 0.453 177.244 176.600 0.317 0.000 1.033 30 K CA 1.587 58.050 56.287 0.292 0.000 0.949 30 K CB -0.155 32.505 32.500 0.266 0.000 0.993 30 K HN -0.325 8.008 8.250 0.329 0.114 0.464 31 H N -3.492 115.643 119.070 0.108 0.000 2.654 31 H HA 0.107 4.735 4.556 0.120 0.000 0.264 31 H C -0.111 175.305 175.328 0.146 0.000 0.954 31 H CA 0.162 56.283 56.048 0.122 0.000 1.199 31 H CB 0.425 30.248 29.762 0.103 0.000 1.446 31 H HN -0.248 8.262 8.280 0.383 0.000 0.516 32 A N -0.527 122.448 122.820 0.258 0.000 2.308 32 A HA 0.438 4.871 4.320 0.189 0.000 0.217 32 A C -1.986 175.639 177.584 0.068 0.000 1.216 32 A CA 0.086 52.228 52.037 0.175 0.000 0.864 32 A CB -1.739 17.377 19.000 0.192 0.000 0.902 32 A HN -0.363 7.955 8.150 0.280 0.000 0.499 33 P HA -0.356 4.098 4.420 0.057 0.000 0.219 33 P C 1.599 178.935 177.300 0.058 0.000 1.153 33 P CA 3.202 66.347 63.100 0.075 0.000 0.865 33 P CB -0.368 31.403 31.700 0.119 0.000 0.788 34 K N -4.023 116.404 120.400 0.045 0.000 1.973 34 K HA -0.304 4.065 4.320 0.080 0.000 0.212 34 K C 2.677 179.321 176.600 0.074 0.000 1.047 34 K CA 3.070 59.384 56.287 0.046 0.000 0.937 34 K CB -0.900 31.565 32.500 -0.058 0.000 0.721 34 K HN 0.148 8.398 8.250 0.045 0.027 0.440 35 T N 0.605 115.166 114.554 0.012 0.000 2.821 35 T HA -0.249 4.064 4.350 -0.063 0.000 0.267 35 T C 1.421 176.105 174.700 -0.028 0.000 1.046 35 T CA 3.066 65.154 62.100 -0.020 0.000 1.139 35 T CB -1.009 67.866 68.868 0.011 0.000 0.871 35 T HN -0.547 7.712 8.240 0.032 0.000 0.454 36 C N 1.439 120.704 119.300 -0.057 0.000 2.413 36 C HA -0.495 3.870 4.460 -0.160 0.000 0.277 36 C C 1.260 176.190 174.990 -0.101 0.000 1.228 36 C CA 5.223 64.132 59.018 -0.182 0.000 1.731 36 C CB -0.128 27.336 27.740 -0.461 0.000 2.042 36 C HN 0.786 8.868 8.230 -0.035 0.127 0.468 37 K N -1.682 118.703 120.400 -0.026 0.000 2.063 37 K HA -0.411 3.943 4.320 0.056 0.000 0.208 37 K C 2.393 178.966 176.600 -0.045 0.000 1.048 37 K CA 3.911 60.215 56.287 0.028 0.000 0.928 37 K CB -0.367 32.204 32.500 0.118 0.000 0.713 37 K HN -0.283 7.967 8.250 -0.000 0.000 0.442 38 N N -0.129 118.504 118.700 -0.111 0.000 2.058 38 N HA -0.255 4.292 4.740 -0.323 0.000 0.191 38 N C 2.057 177.517 175.510 -0.083 0.000 1.037 38 N CA 3.414 56.339 53.050 -0.208 0.000 0.848 38 N CB -0.026 38.308 38.487 -0.256 0.000 1.021 38 N HN -0.753 7.496 8.380 -0.070 0.089 0.422 39 F N 0.500 120.350 119.950 -0.167 0.000 2.126 39 F HA -0.422 4.076 4.527 -0.047 0.000 0.299 39 F C 1.812 177.587 175.800 -0.042 0.000 1.096 39 F CA 4.225 62.156 58.000 -0.115 0.000 1.255 39 F CB 0.021 38.900 39.000 -0.202 0.000 0.997 39 F HN 0.465 8.740 8.300 0.136 0.107 0.479 40 A N -1.891 120.998 122.820 0.115 0.000 1.898 40 A HA -0.281 4.108 4.320 0.115 0.000 0.216 40 A C 2.253 179.868 177.584 0.051 0.000 1.181 40 A CA 3.227 55.321 52.037 0.095 0.000 0.620 40 A CB -0.852 18.220 19.000 0.120 0.000 0.819 40 A HN 0.406 8.617 8.150 0.102 0.000 0.442 41 E N -0.699 119.501 120.200 0.001 0.000 2.031 41 E HA -0.297 4.054 4.350 0.001 0.000 0.193 41 E C 2.476 179.040 176.600 -0.059 0.000 0.994 41 E CA 2.724 59.102 56.400 -0.035 0.000 0.800 41 E CB -0.261 29.381 29.700 -0.096 0.000 0.752 41 E HN -0.065 8.175 8.360 -0.012 0.113 0.447 42 L N -1.114 120.037 121.223 -0.119 0.000 2.079 42 L HA -0.366 3.855 4.340 -0.198 0.000 0.210 42 L C 1.639 178.507 176.870 -0.005 0.000 1.081 42 L CA 3.843 58.586 54.840 -0.162 0.000 0.752 42 L CB -0.354 41.497 42.059 -0.346 0.000 0.896 42 L HN 0.515 8.555 8.230 -0.138 0.108 0.433 43 A N -3.004 119.862 122.820 0.076 0.000 1.970 43 A HA -0.286 4.162 4.320 0.214 0.000 0.216 43 A C 1.711 179.350 177.584 0.093 0.000 1.170 43 A CA 2.675 54.792 52.037 0.133 0.000 0.645 43 A CB -0.481 18.561 19.000 0.071 0.000 0.816 43 A HN -0.505 7.652 8.150 0.033 0.013 0.447 44 R N -1.890 118.652 120.500 0.070 0.000 2.062 44 R HA -0.238 4.154 4.340 0.087 0.000 0.226 44 R C 2.082 178.415 176.300 0.054 0.000 1.125 44 R CA 2.210 58.352 56.100 0.070 0.000 0.966 44 R CB 0.339 30.678 30.300 0.066 0.000 0.861 44 R HN -0.132 8.070 8.270 0.053 0.099 0.433 45 R N -3.929 116.591 120.500 0.034 0.000 2.159 45 R HA -0.175 4.181 4.340 0.027 0.000 0.237 45 R C 0.839 177.170 176.300 0.053 0.000 1.131 45 R CA 1.233 57.351 56.100 0.030 0.000 0.982 45 R CB 0.100 30.401 30.300 0.003 0.000 0.868 45 R HN 0.245 8.412 8.270 0.019 0.114 0.453 46 G N -2.101 106.741 108.800 0.070 0.000 2.427 46 G HA2 -0.311 3.689 3.960 0.066 0.000 0.193 46 G HA3 -0.311 3.678 3.960 0.048 0.000 0.193 46 G C -1.586 173.356 174.900 0.070 0.000 1.086 46 G CA -0.478 44.661 45.100 0.065 0.000 0.818 46 G HN -0.607 7.698 8.290 0.072 0.028 0.490 47 Y N -0.903 119.343 120.300 -0.089 0.000 2.422 47 Y HA -0.034 4.438 4.550 -0.130 0.000 0.291 47 Y C 0.245 176.034 175.900 -0.185 0.000 1.144 47 Y CA 1.884 59.881 58.100 -0.171 0.000 1.208 47 Y CB 1.889 40.179 38.460 -0.283 0.000 1.195 47 Y HN -0.019 8.342 8.280 0.135 0.000 0.535 48 Y N -3.444 116.852 120.300 -0.007 0.000 2.293 48 Y HA -0.173 4.319 4.550 -0.097 0.000 0.291 48 Y C 0.378 176.225 175.900 -0.088 0.000 1.137 48 Y CA 2.617 60.660 58.100 -0.095 0.000 1.202 48 Y CB 0.236 38.591 38.460 -0.175 0.000 0.990 48 Y HN -1.011 7.330 8.280 0.102 0.000 0.537 49 N N -1.913 116.841 118.700 0.089 0.000 2.417 49 N HA -0.354 4.424 4.740 0.063 0.000 0.272 49 N C -0.047 175.461 175.510 -0.003 0.000 1.304 49 N CA 2.006 55.084 53.050 0.046 0.000 0.906 49 N CB -0.499 38.014 38.487 0.044 0.000 1.135 49 N HN -0.141 8.275 8.380 0.097 0.022 0.483 50 G N 4.318 113.122 108.800 0.007 0.000 2.253 50 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.209 50 G HA3 -0.257 3.680 3.960 -0.039 0.000 0.209 50 G C 0.078 174.967 174.900 -0.019 0.000 0.997 50 G CA -0.285 44.807 45.100 -0.014 0.000 0.640 50 G HN -0.239 8.068 8.290 0.028 0.000 0.496 51 T N 2.484 117.029 114.554 -0.014 0.000 2.770 51 T HA 0.048 4.384 4.350 -0.023 0.000 0.281 51 T C -1.709 172.981 174.700 -0.017 0.000 0.981 51 T CA 0.495 62.588 62.100 -0.012 0.000 0.955 51 T CB 1.351 70.225 68.868 0.009 0.000 1.060 51 T HN -0.052 8.121 8.240 0.001 0.069 0.531 52 K N -1.129 119.243 120.400 -0.046 0.000 2.533 52 K HA 0.370 4.609 4.320 -0.136 0.000 0.284 52 K C -1.422 175.060 176.600 -0.198 0.000 1.025 52 K CA -1.211 55.026 56.287 -0.084 0.000 0.900 52 K CB 3.297 35.824 32.500 0.044 0.000 1.519 52 K HN -0.173 8.065 8.250 -0.020 0.000 0.432 53 F N -0.770 119.165 119.950 -0.024 0.000 2.445 53 F HA 0.135 4.470 4.527 -0.321 0.000 0.359 53 F C 0.325 176.053 175.800 -0.120 0.000 1.101 53 F CA 0.841 58.740 58.000 -0.168 0.000 1.177 53 F CB 0.204 39.117 39.000 -0.144 0.000 1.110 53 F HN 0.478 8.916 8.300 0.230 0.000 0.522 54 H N 1.031 120.175 119.070 0.124 0.000 2.516 54 H HA 0.113 4.714 4.556 0.075 0.000 0.284 54 H C -0.206 175.162 175.328 0.067 0.000 0.999 54 H CA 0.247 56.340 56.048 0.074 0.000 1.303 54 H CB 0.975 30.757 29.762 0.034 0.000 1.452 54 H HN 0.004 7.790 8.280 -0.823 0.000 0.530 55 R N -0.377 120.167 120.500 0.073 0.000 2.255 55 R HA 0.318 4.747 4.340 0.150 0.000 0.326 55 R C -1.770 174.554 176.300 0.039 0.000 0.986 55 R CA -0.990 55.179 56.100 0.114 0.000 0.847 55 R CB 1.338 31.715 30.300 0.127 0.000 1.111 55 R HN -0.922 7.143 8.270 -0.341 0.000 0.452 56 I N 5.298 125.892 120.570 0.041 0.000 2.563 56 I HA 0.142 4.424 4.170 0.004 -0.110 0.281 56 I C -1.658 174.477 176.117 0.029 0.000 1.110 56 I CA -0.447 60.864 61.300 0.018 0.000 1.073 56 I CB 2.019 40.022 38.000 0.005 0.000 1.215 56 I HN 0.034 8.445 8.210 0.052 -0.169 0.460 57 I N 7.618 128.217 120.570 0.047 0.000 2.312 57 I HA 0.088 4.267 4.170 0.015 0.000 0.291 57 I C -0.949 175.238 176.117 0.117 0.000 1.031 57 I CA -0.859 60.474 61.300 0.054 0.000 1.293 57 I CB 0.757 38.771 38.000 0.023 0.000 1.403 57 I HN 0.568 8.815 8.210 0.060 0.000 0.484 58 K N 8.235 128.688 120.400 0.088 0.000 2.453 58 K HA -0.353 4.156 4.320 0.081 -0.140 0.280 58 K C -0.097 176.617 176.600 0.190 0.000 1.045 58 K CA 1.435 57.785 56.287 0.103 0.000 1.059 58 K CB -0.074 32.467 32.500 0.069 0.000 0.901 58 K HN 0.352 8.633 8.250 0.051 0.000 0.475 59 D N 1.992 122.488 120.400 0.160 0.000 2.705 59 D HA -0.360 4.335 4.640 0.091 0.000 0.240 59 D C -1.680 174.776 176.300 0.260 0.000 1.137 59 D CA 1.525 55.622 54.000 0.162 0.000 0.677 59 D CB -0.530 40.357 40.800 0.145 0.000 1.049 59 D HN 0.510 8.945 8.370 0.107 0.000 0.427 60 F N -4.963 115.033 119.950 0.075 0.000 1.849 60 F HA 0.055 4.671 4.527 0.149 0.000 0.231 60 F C -2.421 173.439 175.800 0.101 0.000 1.263 60 F CA 1.469 59.539 58.000 0.116 0.000 1.264 60 F CB 1.909 40.987 39.000 0.130 0.000 2.001 60 F HN -0.734 7.707 8.300 0.236 0.000 0.138 61 M N -6.055 113.749 119.600 0.341 0.000 2.949 61 M HA 0.564 5.245 4.480 0.145 -0.114 0.270 61 M C -2.572 173.803 176.300 0.125 0.000 1.221 61 M CA -0.342 55.090 55.300 0.221 0.000 0.818 61 M CB 4.360 37.170 32.600 0.350 0.000 1.635 61 M HN -0.647 7.869 8.290 0.376 0.000 0.492 62 I N -6.357 114.248 120.570 0.058 0.000 2.529 62 I HA 0.616 4.907 4.170 0.001 -0.120 0.284 62 I C -1.974 174.133 176.117 -0.017 0.000 1.088 62 I CA -0.732 60.546 61.300 -0.037 0.000 1.062 62 I CB 2.821 40.690 38.000 -0.218 0.000 1.218 62 I HN -0.126 8.129 8.210 0.076 0.000 0.442 63 Q N 7.885 127.689 119.800 0.008 0.000 2.256 63 Q HA 0.548 5.056 4.340 -0.074 -0.212 0.254 63 Q C -0.268 175.581 176.000 -0.251 0.000 0.916 63 Q CA -1.629 54.129 55.803 -0.074 0.000 0.932 63 Q CB 2.956 31.683 28.738 -0.019 0.000 1.207 63 Q HN -0.041 8.234 8.270 0.007 0.000 0.426 64 G N 4.447 112.807 108.800 -0.733 0.000 2.425 64 G HA2 0.528 4.032 3.960 -0.760 0.000 0.302 64 G HA3 0.528 3.378 3.960 -1.850 0.000 0.302 64 G C -1.594 173.044 174.900 -0.437 0.000 1.159 64 G CA -1.472 43.023 45.100 -1.009 0.000 0.865 64 G HN 0.831 8.299 8.290 -1.185 0.111 0.515 65 G N -0.022 108.637 108.800 -0.235 0.000 2.588 65 G HA2 0.078 4.272 3.960 0.390 0.000 0.281 65 G HA3 0.078 4.197 3.960 0.264 0.000 0.281 65 G C -2.216 172.837 174.900 0.254 0.000 1.236 65 G CA -0.761 44.450 45.100 0.185 0.000 0.969 65 G HN -0.364 7.694 8.290 -0.387 0.000 0.504 66 D N -2.761 117.736 120.400 0.161 0.000 1.874 66 D HA 0.071 4.660 4.640 -0.085 0.000 0.411 66 D C -1.529 174.826 176.300 0.092 0.000 1.282 66 D CA 1.229 55.245 54.000 0.027 0.000 1.161 66 D CB 0.231 41.003 40.800 -0.046 0.000 2.504 66 D HN 0.025 8.499 8.370 0.173 0.000 0.334 67 P HA 0.349 4.872 4.420 0.171 0.000 0.226 67 P C -1.036 176.294 177.300 0.051 0.000 1.783 67 P CA 0.532 63.693 63.100 0.101 0.000 0.980 67 P CB -2.038 29.698 31.700 0.059 0.000 1.967 68 T N -0.242 114.321 114.554 0.016 0.000 6.157 68 T HA -0.422 3.880 4.350 -0.079 0.000 0.281 68 T C 0.465 175.152 174.700 -0.022 0.000 2.039 68 T CA 1.650 63.731 62.100 -0.032 0.000 3.312 68 T CB -1.313 67.542 68.868 -0.021 0.000 1.589 68 T HN 0.618 8.794 8.240 0.007 0.067 1.129 69 G N -2.689 106.117 108.800 0.011 0.000 2.200 69 G HA2 -0.333 3.667 3.960 0.067 0.000 0.267 69 G HA3 -0.333 3.645 3.960 0.031 0.000 0.267 69 G C -0.577 174.241 174.900 -0.136 0.000 0.993 69 G CA 1.456 46.553 45.100 -0.006 0.000 0.701 69 G HN 0.004 8.254 8.290 0.039 0.065 0.524 70 T N -5.107 109.396 114.554 -0.085 0.000 3.839 70 T HA 0.043 4.310 4.350 -0.138 0.000 0.319 70 T C 0.500 175.167 174.700 -0.054 0.000 0.904 70 T CA -0.995 61.050 62.100 -0.092 0.000 0.986 70 T CB 1.625 70.451 68.868 -0.071 0.000 1.188 70 T HN -0.681 7.466 8.240 -0.043 0.068 0.550 71 G N 2.423 111.204 108.800 -0.033 0.000 2.321 71 G HA2 -0.440 3.520 3.960 -0.001 0.000 0.287 71 G HA3 -0.440 3.509 3.960 -0.019 0.000 0.287 71 G C -0.602 174.291 174.900 -0.011 0.000 1.018 71 G CA 1.279 46.370 45.100 -0.015 0.000 0.855 71 G HN -0.230 8.043 8.290 -0.028 0.000 0.507 72 R N -0.311 120.183 120.500 -0.010 0.000 2.055 72 R HA -0.051 4.283 4.340 -0.011 0.000 0.221 72 R C 0.169 176.471 176.300 0.004 0.000 1.154 72 R CA 1.158 57.253 56.100 -0.008 0.000 0.975 72 R CB 1.454 31.745 30.300 -0.014 0.000 0.869 72 R HN -0.641 7.595 8.270 -0.013 0.027 0.437 73 G N -1.085 107.726 108.800 0.017 0.000 3.113 73 G HA2 0.233 4.208 3.960 0.026 0.000 0.301 73 G HA3 0.233 4.217 3.960 0.039 0.000 0.301 73 G C -1.945 173.004 174.900 0.081 0.000 1.606 73 G CA -0.192 44.930 45.100 0.038 0.000 1.060 73 G HN -0.518 7.782 8.290 0.016 0.000 0.540 74 G N 1.488 110.318 108.800 0.049 0.000 2.740 74 G HA2 0.272 4.282 3.960 0.082 0.000 0.296 74 G HA3 0.272 4.257 3.960 0.041 0.000 0.296 74 G C -2.066 172.816 174.900 -0.031 0.000 1.439 74 G CA 0.277 45.399 45.100 0.036 0.000 1.066 74 G HN -0.081 8.224 8.290 0.025 0.000 0.527 75 A N 2.591 125.345 122.820 -0.110 0.000 2.547 75 A HA 0.242 4.532 4.320 -0.050 0.000 0.297 75 A C -1.964 175.519 177.584 -0.168 0.000 1.056 75 A CA -0.781 51.196 52.037 -0.100 0.000 0.688 75 A CB 2.397 21.354 19.000 -0.072 0.000 1.282 75 A HN 0.055 8.084 8.150 -0.201 0.000 0.400 76 S N 1.201 116.856 115.700 -0.076 0.000 2.617 76 S HA 0.157 4.508 4.470 -0.199 0.000 0.269 76 S C 1.216 175.708 174.600 -0.180 0.000 1.292 76 S CA -0.766 57.369 58.200 -0.109 0.000 1.010 76 S CB 1.636 64.900 63.200 0.106 0.000 0.944 76 S HN 0.109 8.418 8.310 -0.002 0.000 0.536 77 I N -1.422 118.943 120.570 -0.341 0.000 2.264 77 I HA -0.292 3.743 4.170 -0.226 0.000 0.248 77 I C 1.034 177.035 176.117 -0.193 0.000 1.111 77 I CA 2.316 63.418 61.300 -0.330 0.000 1.382 77 I CB -0.083 37.641 38.000 -0.459 0.000 1.060 77 I HN -0.130 8.047 8.210 -0.423 -0.221 0.418 78 Y N -0.388 119.882 120.300 -0.050 0.000 2.337 78 Y HA -0.103 4.427 4.550 -0.033 0.000 0.293 78 Y C 0.552 176.463 175.900 0.019 0.000 1.123 78 Y CA -0.211 57.872 58.100 -0.028 0.000 1.201 78 Y CB 0.290 38.709 38.460 -0.068 0.000 1.011 78 Y HN -0.530 7.405 8.280 -0.551 0.015 0.545 79 G N -3.912 104.987 108.800 0.166 0.000 2.360 79 G HA2 -0.152 3.851 3.960 0.072 0.000 0.276 79 G HA3 -0.152 3.894 3.960 0.143 0.000 0.276 79 G C -1.691 173.273 174.900 0.107 0.000 1.256 79 G CA -0.319 44.854 45.100 0.122 0.000 0.890 79 G HN -1.122 7.143 8.290 0.124 0.100 0.486 80 K N -0.227 120.222 120.400 0.081 0.000 2.005 80 K HA -0.140 4.197 4.320 0.027 0.000 0.206 80 K C -1.225 175.400 176.600 0.042 0.000 1.044 80 K CA 2.036 58.350 56.287 0.045 0.000 0.942 80 K CB 0.447 32.959 32.500 0.020 0.000 0.727 80 K HN 0.059 8.354 8.250 0.076 0.000 0.439 81 Q N -4.880 114.946 119.800 0.043 0.000 2.389 81 Q HA 0.239 4.458 4.340 -0.201 0.000 0.277 81 Q C -1.085 174.944 176.000 0.048 0.000 1.082 81 Q CA -1.620 54.143 55.803 -0.066 0.000 0.810 81 Q CB 2.185 30.865 28.738 -0.097 0.000 1.374 81 Q HN -0.697 7.612 8.270 0.066 0.000 0.422 82 F N -2.540 117.444 119.950 0.056 0.000 2.691 82 F HA 0.409 4.961 4.527 0.042 0.000 0.334 82 F C -1.701 174.124 175.800 0.042 0.000 1.107 82 F CA -2.547 55.487 58.000 0.056 0.000 0.991 82 F CB 1.943 41.000 39.000 0.094 0.000 1.400 82 F HN -0.025 7.753 8.300 -0.871 0.000 0.503 83 E N 0.083 120.475 120.200 0.320 0.000 2.316 83 E HA -0.107 4.296 4.350 0.088 0.000 0.275 83 E C -0.831 175.927 176.600 0.263 0.000 1.029 83 E CA -0.091 56.419 56.400 0.183 0.000 0.871 83 E CB 0.667 30.437 29.700 0.116 0.000 1.022 83 E HN 0.125 8.702 8.360 0.362 0.000 0.418 84 D N 5.088 125.569 120.400 0.135 0.000 2.525 84 D HA -0.244 4.702 4.640 0.201 -0.185 0.235 84 D C 0.801 177.199 176.300 0.163 0.000 1.137 84 D CA 1.840 55.933 54.000 0.156 0.000 0.868 84 D CB 0.309 41.167 40.800 0.096 0.000 1.180 84 D HN 0.339 8.751 8.370 0.071 0.000 0.465 85 E N 2.703 123.030 120.200 0.213 0.000 2.320 85 E HA -0.073 4.329 4.350 0.086 0.000 0.234 85 E C -1.155 175.533 176.600 0.147 0.000 1.290 85 E CA -0.685 55.809 56.400 0.157 0.000 1.545 85 E CB -0.758 29.059 29.700 0.195 0.000 1.379 85 E HN 0.403 8.928 8.360 0.276 0.000 0.437 86 L N -1.125 120.162 121.223 0.108 0.000 2.331 86 L HA 0.057 4.527 4.340 0.216 0.000 0.278 86 L C -0.733 176.186 176.870 0.080 0.000 1.106 86 L CA 0.194 55.119 54.840 0.140 0.000 0.824 86 L CB 1.048 43.190 42.059 0.139 0.000 1.142 86 L HN -0.516 7.666 8.230 0.084 0.098 0.443 87 H N 5.552 124.711 119.070 0.147 0.000 3.149 87 H HA 0.241 4.862 4.556 0.108 0.000 0.334 87 H C -2.421 172.945 175.328 0.064 0.000 1.000 87 H CA -3.026 53.095 56.048 0.122 0.000 1.415 87 H CB 2.173 32.053 29.762 0.196 0.000 1.819 87 H HN 0.050 8.493 8.280 0.272 0.000 0.486 88 P HA -0.097 4.340 4.420 0.028 0.000 0.254 88 P C -1.515 175.776 177.300 -0.015 0.000 1.186 88 P CA 1.168 64.305 63.100 0.061 0.000 0.868 88 P CB 0.004 31.736 31.700 0.054 0.000 0.856 89 D N 1.510 121.875 120.400 -0.058 0.000 1.549 89 D HA -0.065 4.499 4.640 -0.126 0.000 0.673 89 D C -0.290 175.923 176.300 -0.145 0.000 0.858 89 D CA 0.616 54.538 54.000 -0.129 0.000 1.191 89 D CB 1.263 41.938 40.800 -0.208 0.000 1.664 89 D HN 0.070 8.413 8.370 -0.046 0.000 0.479 90 L N 0.485 121.638 121.223 -0.117 0.000 2.488 90 L HA 0.273 4.530 4.340 -0.138 0.000 0.249 90 L C -1.111 175.659 176.870 -0.167 0.000 1.151 90 L CA -0.402 54.376 54.840 -0.103 0.000 0.806 90 L CB 0.630 42.696 42.059 0.012 0.000 1.261 90 L HN -0.171 8.019 8.230 -0.066 0.000 0.484 91 K N -1.426 118.888 120.400 -0.142 0.000 2.532 91 K HA 0.092 4.008 4.320 -0.674 0.000 0.265 91 K C -1.114 175.449 176.600 -0.062 0.000 0.948 91 K CA -0.394 55.701 56.287 -0.320 0.000 0.842 91 K CB 2.788 35.162 32.500 -0.209 0.000 1.392 91 K HN 0.012 8.250 8.250 -0.019 0.000 0.436 92 F N 2.061 121.989 119.950 -0.037 0.000 2.550 92 F HA 0.369 4.868 4.527 -0.047 0.000 0.312 92 F C -0.874 174.867 175.800 -0.098 0.000 1.256 92 F CA -2.487 55.488 58.000 -0.042 0.000 1.182 92 F CB -1.517 37.499 39.000 0.026 0.000 1.383 92 F HN 0.145 8.427 8.300 -0.648 -0.370 0.541 93 T N 0.556 115.112 114.554 0.005 0.000 3.176 93 T HA 0.095 4.372 4.350 -0.122 0.000 0.259 93 T C 0.323 174.983 174.700 -0.067 0.000 0.978 93 T CA 0.063 62.114 62.100 -0.081 0.000 1.050 93 T CB 0.733 69.531 68.868 -0.116 0.000 1.136 93 T HN -0.659 7.587 8.240 0.010 0.000 0.465 94 G N 3.233 112.006 108.800 -0.044 0.000 2.307 94 G HA2 -0.071 3.859 3.960 -0.051 0.000 0.271 94 G HA3 -0.071 3.868 3.960 -0.036 0.000 0.271 94 G C -0.885 173.990 174.900 -0.041 0.000 1.191 94 G CA -0.048 45.026 45.100 -0.043 0.000 1.024 94 G HN -0.151 8.117 8.290 -0.036 0.000 0.441 95 A N 5.998 128.788 122.820 -0.050 0.000 2.573 95 A HA -0.383 3.906 4.320 -0.052 0.000 0.250 95 A C -0.295 177.260 177.584 -0.048 0.000 1.049 95 A CA 0.757 52.764 52.037 -0.050 0.000 0.767 95 A CB -0.250 18.721 19.000 -0.049 0.000 0.965 95 A HN -0.087 8.031 8.150 -0.054 0.000 0.514 96 G N 4.371 113.138 108.800 -0.054 0.000 2.953 96 G HA2 -0.206 3.710 3.960 -0.073 0.000 0.203 96 G HA3 -0.206 3.715 3.960 -0.064 0.000 0.203 96 G C -1.561 173.288 174.900 -0.085 0.000 1.094 96 G CA -0.434 44.625 45.100 -0.068 0.000 1.016 96 G HN 0.748 8.905 8.290 -0.051 0.102 0.535 97 I N -1.011 119.496 120.570 -0.104 0.000 2.934 97 I HA 0.294 4.376 4.170 -0.147 0.000 0.306 97 I C -3.043 172.923 176.117 -0.252 0.000 1.110 97 I CA -2.697 58.516 61.300 -0.146 0.000 1.019 97 I CB 3.444 41.400 38.000 -0.072 0.000 1.227 97 I HN -0.734 7.418 8.210 -0.097 0.000 0.434 98 L N 3.285 124.284 121.223 -0.373 0.000 2.324 98 L HA 0.339 4.471 4.340 -0.347 0.000 0.274 98 L C -2.172 174.384 176.870 -0.525 0.000 1.012 98 L CA -1.174 53.365 54.840 -0.502 0.000 0.859 98 L CB 1.852 43.426 42.059 -0.808 0.000 1.224 98 L HN 0.340 8.278 8.230 -0.365 0.073 0.429 99 A N 4.936 127.449 122.820 -0.513 0.000 2.312 99 A HA 0.516 4.742 4.320 -0.157 0.000 0.326 99 A C -2.063 175.480 177.584 -0.068 0.000 1.172 99 A CA -1.638 50.153 52.037 -0.411 0.000 0.821 99 A CB 2.796 21.250 19.000 -0.910 0.000 1.166 99 A HN 0.148 7.832 8.150 -0.777 0.000 0.493 100 M N 2.904 122.629 119.600 0.207 0.000 2.188 100 M HA 0.002 4.533 4.480 0.085 0.000 0.354 100 M C -0.949 175.482 176.300 0.218 0.000 1.342 100 M CA 0.031 55.426 55.300 0.158 0.000 1.117 100 M CB 1.670 34.342 32.600 0.119 0.000 1.670 100 M HN -0.074 8.162 8.290 0.227 0.191 0.466 101 A N 5.784 128.739 122.820 0.225 0.000 2.340 101 A HA 0.030 4.346 4.320 -0.007 0.000 0.268 101 A C -1.180 176.502 177.584 0.163 0.000 1.100 101 A CA -0.740 51.372 52.037 0.126 0.000 0.803 101 A CB 1.215 20.256 19.000 0.068 0.000 1.043 101 A HN -0.017 8.275 8.150 0.237 0.000 0.488 102 N N 0.716 119.556 118.700 0.234 0.000 2.761 102 N HA 0.116 4.894 4.740 0.064 0.000 0.283 102 N C -1.271 174.314 175.510 0.124 0.000 1.377 102 N CA -0.545 52.594 53.050 0.149 0.000 0.791 102 N CB 2.495 41.074 38.487 0.153 0.000 1.540 102 N HN -0.278 8.333 8.380 0.387 0.000 0.539 103 A N -0.751 122.095 122.820 0.043 0.000 1.971 103 A HA 0.438 4.790 4.320 0.052 0.000 0.200 103 A C -0.665 176.926 177.584 0.011 0.000 1.658 103 A CA 0.501 52.554 52.037 0.027 0.000 0.962 103 A CB 1.762 20.759 19.000 -0.004 0.000 1.053 103 A HN 0.416 8.566 8.150 0.001 0.000 0.533 104 G N -2.195 106.600 108.800 -0.008 0.000 2.663 104 G HA2 0.285 4.245 3.960 0.000 0.000 0.299 104 G HA3 0.285 4.238 3.960 -0.011 0.000 0.299 104 G C -3.683 171.209 174.900 -0.014 0.000 1.372 104 G CA -0.799 44.296 45.100 -0.008 0.000 0.781 104 G HN -0.487 7.787 8.290 -0.027 0.000 0.491 105 P HA -0.252 4.171 4.420 0.004 0.000 0.258 105 P C -0.623 176.668 177.300 -0.015 0.000 1.187 105 P CA 0.603 63.701 63.100 -0.004 0.000 0.767 105 P CB -0.299 31.402 31.700 0.001 0.000 0.770 106 D N -1.315 119.074 120.400 -0.018 0.000 2.870 106 D HA -0.404 4.313 4.640 -0.016 -0.087 0.228 106 D C -1.476 174.773 176.300 -0.085 0.000 1.147 106 D CA 1.879 55.862 54.000 -0.028 0.000 0.757 106 D CB -1.734 39.064 40.800 -0.002 0.000 1.091 106 D HN 0.499 9.142 8.370 -0.006 -0.277 0.429 107 T N 0.801 115.282 114.554 -0.122 0.000 3.077 107 T HA 0.177 4.410 4.350 -0.196 0.000 0.359 107 T C -2.006 172.556 174.700 -0.230 0.000 1.108 107 T CA -0.291 61.711 62.100 -0.164 0.000 1.170 107 T CB 1.526 70.344 68.868 -0.084 0.000 1.045 107 T HN 0.088 8.249 8.240 -0.092 0.024 0.505 108 N N 5.352 123.763 118.700 -0.482 0.000 2.384 108 N HA 0.209 4.811 4.740 -0.231 0.000 0.301 108 N C -1.341 173.959 175.510 -0.350 0.000 1.133 108 N CA -0.366 52.385 53.050 -0.498 0.000 0.853 108 N CB 4.146 42.055 38.487 -0.963 0.000 1.241 108 N HN -0.192 7.791 8.380 -0.661 0.000 0.502 109 G N 0.127 108.861 108.800 -0.110 0.000 2.940 109 G HA2 0.202 4.139 3.960 -0.039 0.000 0.164 109 G HA3 0.202 4.173 3.960 0.017 0.000 0.164 109 G C -1.593 173.353 174.900 0.076 0.000 1.326 109 G CA -0.918 44.175 45.100 -0.012 0.000 1.020 109 G HN -0.350 7.910 8.290 -0.051 0.000 0.586 110 S N -1.117 114.637 115.700 0.089 0.000 2.941 110 S HA 0.193 4.738 4.470 0.125 0.000 0.251 110 S C -0.972 173.756 174.600 0.215 0.000 1.029 110 S CA -0.233 58.026 58.200 0.099 0.000 1.062 110 S CB 0.441 63.622 63.200 -0.032 0.000 0.977 110 S HN 0.037 8.395 8.310 0.079 0.000 0.552 111 Q N 1.079 121.035 119.800 0.261 0.000 2.199 111 Q HA 0.179 4.785 4.340 0.445 0.000 0.232 111 Q C -1.195 175.125 176.000 0.533 0.000 0.969 111 Q CA 0.184 56.206 55.803 0.365 0.000 0.925 111 Q CB 2.639 31.509 28.738 0.221 0.000 1.198 111 Q HN -0.528 7.859 8.270 0.196 0.000 0.494 112 F N -3.457 116.663 119.950 0.283 0.000 2.605 112 F HA 0.549 5.232 4.527 0.260 0.000 0.320 112 F C -2.657 173.353 175.800 0.350 0.000 1.159 112 F CA -2.192 55.999 58.000 0.319 0.000 0.999 112 F CB 2.346 41.625 39.000 0.465 0.000 1.258 112 F HN -0.343 8.090 8.300 0.221 0.000 0.464 113 F N 0.666 120.651 119.950 0.058 0.000 2.520 113 F HA 0.747 5.393 4.527 -0.127 -0.196 0.322 113 F C -2.659 173.156 175.800 0.025 0.000 1.103 113 F CA -2.988 54.986 58.000 -0.043 0.000 0.926 113 F CB 3.007 41.959 39.000 -0.080 0.000 1.154 113 F HN -0.003 8.370 8.300 0.121 0.000 0.453 114 V N 4.890 124.797 119.914 -0.012 0.000 2.370 114 V HA 0.828 5.045 4.120 -0.218 -0.228 0.283 114 V C -0.293 175.799 176.094 -0.003 0.000 1.023 114 V CA -3.308 58.939 62.300 -0.088 0.000 0.857 114 V CB 2.875 34.665 31.823 -0.055 0.000 0.985 114 V HN -0.158 8.061 8.190 0.048 0.000 0.443 115 T N 6.921 121.461 114.554 -0.022 0.000 2.737 115 T HA 0.174 4.728 4.350 0.136 -0.123 0.296 115 T C 0.609 175.305 174.700 -0.006 0.000 0.922 115 T CA -0.569 61.562 62.100 0.052 0.000 1.079 115 T CB 0.292 69.197 68.868 0.061 0.000 0.892 115 T HN -0.103 8.062 8.240 -0.125 0.000 0.514 116 L N 1.844 123.068 121.223 0.002 0.000 2.585 116 L HA 0.457 4.775 4.340 -0.037 0.000 0.226 116 L C -0.981 175.864 176.870 -0.042 0.000 1.113 116 L CA -0.151 54.674 54.840 -0.025 0.000 0.876 116 L CB 0.221 42.269 42.059 -0.018 0.000 1.072 116 L HN 0.395 8.650 8.230 0.041 0.000 0.468 117 A N -1.489 121.289 122.820 -0.070 0.000 2.475 117 A HA 0.424 4.691 4.320 -0.088 0.000 0.301 117 A C -2.861 174.619 177.584 -0.173 0.000 1.059 117 A CA -2.015 49.950 52.037 -0.120 0.000 0.710 117 A CB 0.685 19.590 19.000 -0.158 0.000 1.288 117 A HN -0.740 7.329 8.150 -0.057 0.047 0.408 118 P HA 0.028 4.617 4.420 -0.181 -0.277 0.262 118 P C -1.016 176.031 177.300 -0.422 0.000 1.182 118 P CA 0.044 63.014 63.100 -0.216 0.000 0.761 118 P CB 0.118 31.725 31.700 -0.154 0.000 0.795 119 T N 1.033 115.277 114.554 -0.517 0.000 3.066 119 T HA 0.256 3.522 4.350 -1.806 0.000 0.318 119 T C -0.762 173.454 174.700 -0.805 0.000 0.979 119 T CA -1.871 59.604 62.100 -1.041 0.000 1.025 119 T CB 1.748 70.177 68.868 -0.731 0.000 1.002 119 T HN -0.138 7.901 8.240 -0.335 0.000 0.453 120 Q N 4.133 123.415 119.800 -0.863 0.000 2.349 120 Q HA 0.064 4.232 4.340 -0.286 0.000 0.209 120 Q C 1.903 177.778 176.000 -0.209 0.000 0.920 120 Q CA 1.830 57.412 55.803 -0.369 0.000 0.901 120 Q CB 0.188 28.822 28.738 -0.174 0.000 1.021 120 Q HN 0.324 7.886 8.270 -1.180 0.000 0.519 121 W N -0.515 120.828 121.300 0.072 0.000 2.358 121 W HA -0.265 4.430 4.660 0.058 0.000 0.303 121 W C -0.071 176.511 176.519 0.106 0.000 1.208 121 W CA 2.193 59.587 57.345 0.081 0.000 1.274 121 W CB -1.029 28.487 29.460 0.093 0.000 1.138 121 W HN -0.220 7.556 8.180 -0.674 0.000 0.515 122 L N -7.070 114.197 121.223 0.072 0.000 2.592 122 L HA 0.253 4.763 4.340 0.284 0.000 0.227 122 L C -0.141 176.877 176.870 0.246 0.000 1.127 122 L CA -0.774 54.208 54.840 0.236 0.000 0.884 122 L CB -0.059 42.198 42.059 0.330 0.000 1.065 122 L HN -0.894 6.981 8.230 -0.592 0.000 0.457 123 D N 0.399 120.849 120.400 0.083 0.000 2.479 123 D HA -0.238 4.477 4.640 0.126 0.000 0.253 123 D C 0.123 176.391 176.300 -0.052 0.000 1.278 123 D CA 1.636 55.626 54.000 -0.017 0.000 1.145 123 D CB -1.037 39.651 40.800 -0.188 0.000 1.118 123 D HN -0.686 7.449 8.370 -0.051 0.205 0.513 124 G N 3.719 112.642 108.800 0.205 0.000 3.033 124 G HA2 -0.161 3.884 3.960 0.141 0.000 0.208 124 G HA3 -0.161 3.844 3.960 0.075 0.000 0.208 124 G C -0.063 175.014 174.900 0.295 0.000 1.006 124 G CA -0.082 45.136 45.100 0.195 0.000 0.808 124 G HN 0.061 8.726 8.290 0.661 0.022 0.499 125 K N 0.293 120.851 120.400 0.263 0.000 1.991 125 K HA -0.211 4.132 4.320 0.039 0.000 0.212 125 K C 0.557 177.169 176.600 0.021 0.000 1.049 125 K CA 2.372 58.701 56.287 0.070 0.000 0.932 125 K CB 0.237 32.713 32.500 -0.040 0.000 0.717 125 K HN -0.211 8.100 8.250 0.296 0.117 0.441 126 H N -3.076 116.154 119.070 0.268 0.000 2.530 126 H HA 0.239 4.899 4.556 0.173 0.000 0.342 126 H C -0.854 174.601 175.328 0.211 0.000 1.312 126 H CA -0.192 55.976 56.048 0.200 0.000 1.376 126 H CB 2.654 32.569 29.762 0.253 0.000 1.692 126 H HN -0.355 8.133 8.280 0.346 0.000 0.622 127 T N -0.823 113.925 114.554 0.324 0.000 2.945 127 T HA 0.175 4.778 4.350 0.420 0.000 0.286 127 T C -0.989 173.787 174.700 0.128 0.000 1.025 127 T CA -1.073 61.197 62.100 0.283 0.000 1.039 127 T CB 1.789 70.819 68.868 0.271 0.000 1.068 127 T HN -0.230 8.241 8.240 0.385 0.000 0.497 128 I N 0.353 121.072 120.570 0.248 0.000 3.502 128 I HA -0.252 3.913 4.170 -0.008 0.000 0.302 128 I C -1.352 174.943 176.117 0.296 0.000 1.170 128 I CA 0.545 61.967 61.300 0.204 0.000 0.953 128 I CB 1.714 39.932 38.000 0.362 0.000 1.475 128 I HN 0.135 8.565 8.210 0.366 0.000 0.657 129 F N -4.253 115.734 119.950 0.061 0.000 2.031 129 F HA 0.091 4.665 4.527 0.079 0.000 0.406 129 F C -2.759 172.838 175.800 -0.339 0.000 0.895 129 F CA 0.434 58.397 58.000 -0.060 0.000 0.958 129 F CB 1.618 40.499 39.000 -0.197 0.000 1.278 129 F HN -0.468 7.872 8.300 0.066 0.000 0.523 130 G N -2.461 105.391 108.800 -1.581 0.000 2.727 130 G HA2 0.573 3.562 3.960 -1.792 0.000 0.289 130 G HA3 0.573 3.354 3.960 -1.967 0.000 0.289 130 G C -3.148 171.171 174.900 -0.969 0.000 1.418 130 G CA -0.329 43.786 45.100 -1.641 0.000 0.818 130 G HN -0.036 7.326 8.290 -1.373 0.104 0.486 131 R N -2.335 117.733 120.500 -0.719 0.000 2.808 131 R HA 0.326 4.555 4.340 -0.305 -0.072 0.272 131 R C -2.369 173.762 176.300 -0.283 0.000 0.995 131 R CA -1.129 54.761 56.100 -0.351 0.000 0.917 131 R CB 4.143 34.357 30.300 -0.144 0.000 1.217 131 R HN 0.319 8.020 8.270 -0.780 0.101 0.471 132 V N 3.725 123.528 119.914 -0.186 0.000 2.235 132 V HA 0.383 4.407 4.120 -0.160 0.000 0.266 132 V C -0.498 175.535 176.094 -0.103 0.000 1.055 132 V CA -2.175 60.038 62.300 -0.145 0.000 0.844 132 V CB -1.349 30.399 31.823 -0.125 0.000 1.097 132 V HN -0.115 7.981 8.190 -0.157 0.000 0.453 133 C N 4.618 123.862 119.300 -0.093 0.000 2.543 133 C HA -0.173 4.255 4.460 -0.053 0.000 0.281 133 C C 0.176 175.129 174.990 -0.062 0.000 1.276 133 C CA 2.440 61.421 59.018 -0.062 0.000 1.700 133 C CB 0.907 28.621 27.740 -0.043 0.000 2.093 133 C HN 0.557 8.723 8.230 -0.108 0.000 0.488 134 Q N 0.984 120.737 119.800 -0.078 0.000 2.509 134 Q HA 0.023 4.326 4.340 -0.062 0.000 0.236 134 Q C -1.191 174.740 176.000 -0.114 0.000 1.073 134 Q CA -0.729 55.024 55.803 -0.083 0.000 0.867 134 Q CB -0.511 28.180 28.738 -0.078 0.000 1.181 134 Q HN -0.082 8.135 8.270 -0.089 0.000 0.526 135 G N 3.520 112.265 108.800 -0.092 0.000 3.655 135 G HA2 -0.134 3.771 3.960 -0.092 0.000 0.219 135 G HA3 -0.134 3.760 3.960 -0.110 0.000 0.219 135 G C -0.032 174.822 174.900 -0.077 0.000 0.933 135 G CA 0.575 45.619 45.100 -0.094 0.000 0.856 135 G HN 0.119 8.365 8.290 -0.074 0.000 0.523 136 I N 2.213 122.739 120.570 -0.072 0.000 2.300 136 I HA -0.439 3.688 4.170 -0.072 0.000 0.252 136 I C 0.458 176.541 176.117 -0.057 0.000 1.119 136 I CA 2.524 63.785 61.300 -0.065 0.000 1.384 136 I CB -0.010 37.955 38.000 -0.058 0.000 1.062 136 I HN 0.071 8.237 8.210 -0.074 0.000 0.426 137 G N -2.107 106.664 108.800 -0.049 0.000 2.421 137 G HA2 -0.440 3.498 3.960 -0.036 0.000 0.216 137 G HA3 -0.440 3.499 3.960 -0.034 0.000 0.216 137 G C 0.938 175.812 174.900 -0.043 0.000 1.171 137 G CA 1.905 46.981 45.100 -0.040 0.000 0.775 137 G HN 0.044 8.280 8.290 -0.050 0.024 0.543 138 M N 1.668 121.239 119.600 -0.049 0.000 2.213 138 M HA -0.298 4.159 4.480 -0.038 0.000 0.263 138 M C 1.714 177.971 176.300 -0.072 0.000 1.062 138 M CA 2.908 58.178 55.300 -0.050 0.000 1.105 138 M CB -0.125 32.447 32.600 -0.048 0.000 1.385 138 M HN -0.469 7.706 8.290 -0.053 0.084 0.417 139 V N -0.933 118.927 119.914 -0.089 0.000 2.488 139 V HA -0.457 3.561 4.120 -0.169 0.000 0.246 139 V C 2.050 178.090 176.094 -0.090 0.000 1.046 139 V CA 2.597 64.823 62.300 -0.123 0.000 1.053 139 V CB -1.217 30.528 31.823 -0.128 0.000 0.679 139 V HN -0.466 7.564 8.190 -0.079 0.113 0.458 140 N N 0.354 119.018 118.700 -0.061 0.000 2.043 140 N HA -0.343 4.376 4.740 -0.036 0.000 0.193 140 N C 2.241 177.730 175.510 -0.034 0.000 1.037 140 N CA 3.656 56.682 53.050 -0.040 0.000 0.851 140 N CB 0.120 38.588 38.487 -0.031 0.000 1.027 140 N HN 0.048 8.302 8.380 -0.059 0.091 0.422 141 R N -1.029 119.450 120.500 -0.034 0.000 2.105 141 R HA -0.314 4.017 4.340 -0.016 0.000 0.239 141 R C 2.138 178.420 176.300 -0.030 0.000 1.135 141 R CA 3.139 59.224 56.100 -0.025 0.000 0.967 141 R CB -0.636 29.651 30.300 -0.021 0.000 0.861 141 R HN -0.595 7.653 8.270 -0.038 0.000 0.442 142 V N -2.026 117.856 119.914 -0.054 0.000 2.568 142 V HA -0.375 3.716 4.120 -0.049 0.000 0.253 142 V C 0.830 176.896 176.094 -0.047 0.000 1.072 142 V CA 2.763 65.022 62.300 -0.068 0.000 1.084 142 V CB -0.758 30.979 31.823 -0.143 0.000 0.676 142 V HN -0.704 7.344 8.190 -0.067 0.103 0.469 143 G N -4.557 104.222 108.800 -0.034 0.000 2.492 143 G HA2 0.051 4.012 3.960 0.002 0.000 0.214 143 G HA3 0.051 4.015 3.960 0.007 0.000 0.214 143 G C 1.276 176.183 174.900 0.012 0.000 1.147 143 G CA 0.769 45.867 45.100 -0.002 0.000 0.809 143 G HN -0.561 7.553 8.290 -0.041 0.151 0.533 144 M N -0.070 119.532 119.600 0.003 0.000 2.419 144 M HA -0.066 4.424 4.480 0.017 0.000 0.264 144 M C 0.980 177.285 176.300 0.009 0.000 1.082 144 M CA 1.903 57.209 55.300 0.009 0.000 1.119 144 M CB 0.227 32.829 32.600 0.004 0.000 1.398 144 M HN -0.537 7.653 8.290 -0.007 0.096 0.453 145 V N -4.336 115.580 119.914 0.004 0.000 3.681 145 V HA -0.199 3.925 4.120 0.006 0.000 0.298 145 V C -0.531 175.569 176.094 0.011 0.000 1.097 145 V CA -0.060 62.244 62.300 0.006 0.000 1.125 145 V CB 0.362 32.187 31.823 0.003 0.000 1.140 145 V HN -0.478 7.680 8.190 -0.003 0.030 0.476 146 E N 0.725 120.932 120.200 0.011 0.000 2.316 146 E HA -0.038 4.321 4.350 0.014 0.000 0.275 146 E C -0.466 176.143 176.600 0.015 0.000 1.029 146 E CA 0.523 56.931 56.400 0.013 0.000 0.871 146 E CB 0.595 30.302 29.700 0.012 0.000 1.022 146 E HN 0.001 8.447 8.360 0.011 -0.080 0.418 147 T N 3.216 117.779 114.554 0.016 0.000 2.927 147 T HA 0.342 4.784 4.350 0.019 -0.081 0.286 147 T C -0.524 174.184 174.700 0.014 0.000 1.040 147 T CA -2.363 59.747 62.100 0.017 0.000 1.010 147 T CB 2.701 71.580 68.868 0.018 0.000 1.177 147 T HN -0.013 8.236 8.240 0.015 0.000 0.546 148 N N -0.114 118.594 118.700 0.014 0.000 2.374 148 N HA 0.061 4.807 4.740 0.010 0.000 0.284 148 N C 0.376 175.889 175.510 0.005 0.000 1.280 148 N CA -0.384 52.672 53.050 0.010 0.000 0.963 148 N CB 0.919 39.413 38.487 0.012 0.000 1.141 148 N HN 0.015 8.406 8.380 0.017 0.000 0.565 149 S N -1.610 114.091 115.700 0.001 0.000 2.685 149 S HA 0.073 4.541 4.470 -0.004 0.000 0.240 149 S C -0.639 173.955 174.600 -0.010 0.000 0.967 149 S CA 1.386 59.583 58.200 -0.004 0.000 1.009 149 S CB -0.356 62.841 63.200 -0.005 0.000 0.776 149 S HN 0.389 8.701 8.310 0.002 0.000 0.467 150 Q N 0.792 120.587 119.800 -0.008 0.000 1.835 150 Q HA 0.039 4.365 4.340 -0.023 0.000 0.148 150 Q C -1.252 174.741 176.000 -0.012 0.000 0.545 150 Q CA 0.521 56.315 55.803 -0.014 0.000 0.840 150 Q CB 1.936 30.667 28.738 -0.011 0.000 0.985 150 Q HN -0.109 8.055 8.270 -0.002 0.105 0.258 151 D N -1.481 118.922 120.400 0.004 0.000 3.964 151 D HA 0.131 4.778 4.640 0.012 0.000 0.269 151 D C -2.107 174.216 176.300 0.038 0.000 1.500 151 D CA 0.311 54.321 54.000 0.017 0.000 0.770 151 D CB 0.429 41.239 40.800 0.018 0.000 1.356 151 D HN 0.005 8.379 8.370 0.007 0.000 0.755 152 R N -0.129 120.390 120.500 0.032 0.000 2.393 152 R HA 0.535 4.910 4.340 0.059 0.000 0.315 152 R C -2.343 173.980 176.300 0.038 0.000 0.952 152 R CA -3.096 53.029 56.100 0.041 0.000 0.842 152 R CB 2.804 33.123 30.300 0.031 0.000 1.163 152 R HN -0.326 7.957 8.270 0.021 0.000 0.450 153 P HA 0.035 4.474 4.420 0.032 0.000 0.270 153 P C -0.993 176.328 177.300 0.035 0.000 1.242 153 P CA -0.139 62.986 63.100 0.041 0.000 0.768 153 P CB 0.471 32.204 31.700 0.055 0.000 0.820 154 V N 4.654 124.584 119.914 0.027 0.000 2.548 154 V HA -0.331 3.803 4.120 0.023 0.000 0.249 154 V C 0.589 176.698 176.094 0.024 0.000 1.055 154 V CA 2.244 64.558 62.300 0.023 0.000 1.065 154 V CB 0.289 32.123 31.823 0.018 0.000 0.681 154 V HN 0.068 8.272 8.190 0.024 0.000 0.462 155 D N -0.204 120.210 120.400 0.025 0.000 2.376 155 D HA 0.059 4.713 4.640 0.023 0.000 0.268 155 D C -1.003 175.318 176.300 0.035 0.000 1.252 155 D CA 0.145 54.161 54.000 0.026 0.000 1.041 155 D CB 0.549 41.361 40.800 0.021 0.000 1.109 155 D HN -0.413 7.954 8.370 0.024 0.017 0.552 156 D N -0.805 119.617 120.400 0.037 0.000 2.440 156 D HA 0.170 4.841 4.640 0.052 0.000 0.239 156 D C -1.285 175.051 176.300 0.061 0.000 1.084 156 D CA -0.260 53.768 54.000 0.048 0.000 0.843 156 D CB 0.840 41.664 40.800 0.041 0.000 1.097 156 D HN 0.081 8.470 8.370 0.032 0.000 0.531 157 V N 4.384 124.349 119.914 0.086 0.000 2.577 157 V HA 0.235 4.420 4.120 0.108 0.000 0.303 157 V C -1.609 174.586 176.094 0.168 0.000 1.042 157 V CA -1.539 60.838 62.300 0.127 0.000 0.872 157 V CB 2.211 34.116 31.823 0.136 0.000 0.998 157 V HN 0.327 8.569 8.190 0.087 0.000 0.423 158 K N 2.908 123.405 120.400 0.162 0.000 2.571 158 K HA 0.562 4.960 4.320 0.130 0.000 0.289 158 K C -2.220 174.452 176.600 0.121 0.000 1.028 158 K CA -1.395 54.968 56.287 0.128 0.000 0.895 158 K CB 2.707 35.254 32.500 0.078 0.000 1.534 158 K HN -0.139 8.201 8.250 0.149 0.000 0.421 159 I N -1.521 119.093 120.570 0.074 0.000 2.412 159 I HA 0.221 4.448 4.170 0.095 0.000 0.296 159 I C -0.113 176.041 176.117 0.061 0.000 0.987 159 I CA -0.213 61.129 61.300 0.071 0.000 1.180 159 I CB 1.152 39.177 38.000 0.042 0.000 1.340 159 I HN 0.347 8.585 8.210 0.047 0.000 0.455 160 I N 1.085 121.698 120.570 0.071 0.000 3.616 160 I HA 0.247 4.450 4.170 0.054 0.000 0.296 160 I C -0.314 175.850 176.117 0.077 0.000 1.226 160 I CA 0.504 61.844 61.300 0.067 0.000 1.394 160 I CB 1.512 39.554 38.000 0.070 0.000 1.171 160 I HN -0.007 8.251 8.210 0.080 0.000 0.442 161 K N -4.280 116.180 120.400 0.099 0.000 2.660 161 K HA 0.347 4.997 4.320 0.108 -0.265 0.285 161 K C -2.538 174.149 176.600 0.146 0.000 0.997 161 K CA -1.099 55.266 56.287 0.130 0.000 0.861 161 K CB 3.099 35.695 32.500 0.159 0.000 1.469 161 K HN -0.412 7.895 8.250 0.096 0.000 0.395 162 A N -0.508 122.415 122.820 0.171 0.000 2.488 162 A HA 0.434 4.882 4.320 0.032 -0.109 0.298 162 A C -2.409 175.304 177.584 0.215 0.000 1.044 162 A CA -0.348 51.754 52.037 0.108 0.000 0.693 162 A CB 3.075 22.084 19.000 0.015 0.000 1.272 162 A HN 0.110 8.368 8.150 0.181 0.000 0.402 163 Y N -1.657 118.703 120.300 0.100 0.000 2.519 163 Y HA 0.564 5.165 4.550 0.085 0.000 0.336 163 Y C -3.237 172.745 175.900 0.136 0.000 1.089 163 Y CA -2.924 55.235 58.100 0.097 0.000 1.025 163 Y CB 1.541 40.042 38.460 0.068 0.000 1.318 163 Y HN 0.628 8.713 8.280 -0.324 0.000 0.452 164 P HA 0.120 4.637 4.420 0.161 0.000 0.277 164 P C -0.952 176.469 177.300 0.200 0.000 1.240 164 P CA -0.800 62.414 63.100 0.190 0.000 0.798 164 P CB 1.371 33.197 31.700 0.209 0.000 0.979 165 S N 1.486 117.283 115.700 0.161 0.000 2.573 165 S HA -0.095 4.369 4.470 -0.010 0.000 0.277 165 S C 0.350 174.995 174.600 0.074 0.000 1.346 165 S CA 1.308 59.552 58.200 0.074 0.000 1.034 165 S CB 0.473 63.729 63.200 0.093 0.000 0.879 165 S HN -0.016 8.415 8.310 0.202 0.000 0.528 166 G N 0.000 108.817 108.800 0.028 0.000 5.446 166 G HA2 0.000 nan 3.960 nan 0.000 0.244 166 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 166 G CA 0.000 45.111 45.100 0.019 0.000 0.502 166 G HN 0.000 8.284 8.290 -0.010 0.000 0.925