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 2fkb_1_C DATA FIRST_RESID 2 DATA SEQUENCE EQRRLASTEW VDIVNEENEV IAQASREQXR AQCLRHRATY IVVHDGXGKI DATA SEQUENCE LVQRRTETKD FLPGXLDATA GGVVQADEQL LESARREAEE ELGIAGVPFA DATA SEQUENCE EHGQFYFEDK NCRVWGALFS CVSHGPFALQ EDEVSEVCWL TPEEITARCD DATA SEQUENCE EFTPDSLKAL ALWXKRN 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 2 E HA 0.000 4.350 4.350 0.000 0.000 0.291 2 E C 0.000 176.595 176.600 -0.008 0.000 1.382 2 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 2 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 3 Q N 0.537 120.335 119.800 -0.004 0.000 2.079 3 Q HA 0.038 4.379 4.340 0.001 0.000 0.200 3 Q C 1.929 177.930 176.000 0.003 0.000 0.974 3 Q CA 2.362 58.165 55.803 -0.000 0.000 0.840 3 Q CB -0.023 28.715 28.738 0.001 0.000 0.898 3 Q HN 0.542 8.812 8.270 0.000 0.000 0.430 4 R N -0.558 119.943 120.500 0.002 0.000 2.096 4 R HA -0.008 4.332 4.340 0.001 0.000 0.235 4 R C 2.346 178.648 176.300 0.004 0.000 1.127 4 R CA 1.382 57.485 56.100 0.006 0.000 0.968 4 R CB -0.164 30.139 30.300 0.004 0.000 0.861 4 R HN 0.177 8.447 8.270 0.000 0.000 0.440 5 R N 0.099 120.595 120.500 -0.007 0.000 2.148 5 R HA -0.088 4.252 4.340 0.001 0.000 0.227 5 R C 1.825 178.118 176.300 -0.011 0.000 1.103 5 R CA 0.760 56.849 56.100 -0.019 0.000 0.983 5 R CB -0.232 30.050 30.300 -0.030 0.000 0.874 5 R HN 0.125 8.395 8.270 0.000 0.000 0.451 6 L N 0.566 121.789 121.223 -0.000 0.000 2.465 6 L HA 0.056 4.397 4.340 0.001 0.000 0.224 6 L C 0.927 177.812 176.870 0.025 0.000 1.145 6 L CA 0.660 55.505 54.840 0.008 0.000 0.834 6 L CB -0.148 41.914 42.059 0.005 0.000 0.944 6 L HN -0.016 8.214 8.230 0.000 0.000 0.451 7 A N -1.294 121.545 122.820 0.033 0.000 3.048 7 A HA 0.260 4.580 4.320 0.001 0.000 0.264 7 A C 1.141 178.784 177.584 0.098 0.000 1.796 7 A CA 0.306 52.379 52.037 0.060 0.000 1.445 7 A CB -0.672 18.363 19.000 0.057 0.000 1.074 7 A HN 0.291 8.441 8.150 0.000 0.000 0.621 8 S N -0.394 115.363 115.700 0.096 0.000 2.602 8 S HA -0.009 4.461 4.470 0.001 0.000 0.240 8 S C 1.767 176.489 174.600 0.203 0.000 0.992 8 S CA 0.440 58.732 58.200 0.153 0.000 0.971 8 S CB 0.108 63.326 63.200 0.029 0.000 0.855 8 S HN 0.902 9.211 8.310 0.000 0.000 0.481 9 T N 1.070 115.708 114.554 0.140 0.000 3.051 9 T HA -0.074 4.277 4.350 0.001 0.000 0.269 9 T C 1.113 175.867 174.700 0.090 0.000 1.127 9 T CA 0.791 62.949 62.100 0.096 0.000 1.107 9 T CB -0.331 68.571 68.868 0.056 0.000 0.898 9 T HN 0.636 8.876 8.240 0.000 0.000 0.517 10 E N -0.819 119.461 120.200 0.135 0.000 2.465 10 E HA 0.175 4.526 4.350 0.001 0.000 0.195 10 E C -0.797 175.708 176.600 -0.157 0.000 1.028 10 E CA -0.694 55.702 56.400 -0.007 0.000 0.899 10 E CB 0.017 29.696 29.700 -0.035 0.000 1.032 10 E HN 0.564 8.924 8.360 0.000 0.000 0.468 11 W N 1.684 122.975 121.300 -0.015 0.000 2.606 11 W HA 0.420 5.080 4.660 -0.000 0.000 0.332 11 W C -0.284 176.231 176.519 -0.007 0.000 1.052 11 W CA -0.790 56.548 57.345 -0.012 0.000 1.223 11 W CB 1.765 31.222 29.460 -0.005 0.000 1.383 11 W HN -0.144 8.036 8.180 0.000 0.000 0.524 12 V N -0.501 119.507 119.914 0.156 0.000 2.876 12 V HA 0.527 4.648 4.120 0.001 0.000 0.312 12 V C -0.581 175.598 176.094 0.143 0.000 1.085 12 V CA -1.134 61.227 62.300 0.103 0.000 0.945 12 V CB 1.896 33.718 31.823 -0.001 0.000 1.017 12 V HN 0.412 8.602 8.190 0.000 0.000 0.428 13 D N 3.686 124.168 120.400 0.137 0.000 2.350 13 D HA 0.403 5.043 4.640 0.001 0.000 0.249 13 D C -0.292 176.092 176.300 0.141 0.000 1.119 13 D CA 0.163 54.241 54.000 0.131 0.000 0.886 13 D CB 1.532 42.396 40.800 0.107 0.000 1.195 13 D HN 0.427 8.797 8.370 0.000 0.000 0.437 14 I N 2.806 123.453 120.570 0.127 0.000 2.354 14 I HA 0.202 4.372 4.170 0.001 0.000 0.292 14 I C 0.465 176.652 176.117 0.117 0.000 0.989 14 I CA -0.883 60.495 61.300 0.130 0.000 1.188 14 I CB 1.101 39.165 38.000 0.106 0.000 1.342 14 I HN 0.056 8.266 8.210 0.000 0.000 0.457 15 V N 4.066 124.064 119.914 0.140 0.000 2.864 15 V HA 0.686 4.806 4.120 0.001 0.000 0.314 15 V C -0.121 176.051 176.094 0.130 0.000 1.073 15 V CA -0.895 61.479 62.300 0.124 0.000 0.956 15 V CB 1.827 33.732 31.823 0.137 0.000 1.023 15 V HN 0.824 9.014 8.190 0.000 0.000 0.435 16 N N 1.318 120.073 118.700 0.091 0.000 2.374 16 N HA 0.193 4.934 4.740 0.001 0.000 0.284 16 N C 0.621 176.202 175.510 0.117 0.000 1.280 16 N CA 0.230 53.328 53.050 0.079 0.000 0.963 16 N CB 0.013 38.524 38.487 0.040 0.000 1.141 16 N HN 0.772 9.152 8.380 0.000 0.000 0.565 17 E N -1.040 119.199 120.200 0.066 0.000 2.204 17 E HA -0.151 4.200 4.350 0.001 0.000 0.195 17 E C 0.350 177.065 176.600 0.191 0.000 0.990 17 E CA 1.154 57.583 56.400 0.049 0.000 0.821 17 E CB -0.040 29.637 29.700 -0.037 0.000 0.750 17 E HN 0.577 8.937 8.360 0.000 0.000 0.477 18 E N 0.373 120.619 120.200 0.078 0.000 2.445 18 E HA 0.007 4.357 4.350 0.001 0.000 0.189 18 E C -0.192 176.255 176.600 -0.254 0.000 1.069 18 E CA -0.077 56.303 56.400 -0.034 0.000 0.871 18 E CB -0.014 29.654 29.700 -0.054 0.000 0.991 18 E HN 0.089 8.449 8.360 0.000 0.000 0.481 19 N N 1.569 120.125 118.700 -0.240 0.000 2.740 19 N HA -0.217 4.523 4.740 0.001 0.000 0.248 19 N C -1.407 173.956 175.510 -0.245 0.000 1.062 19 N CA 0.623 53.388 53.050 -0.476 0.000 0.704 19 N CB -0.966 36.712 38.487 -1.349 0.000 0.968 19 N HN 0.328 8.708 8.380 0.000 0.000 0.547 20 E N -0.713 119.422 120.200 -0.110 0.000 2.191 20 E HA 0.414 4.764 4.350 0.001 0.000 0.274 20 E C -0.112 176.481 176.600 -0.011 0.000 0.948 20 E CA -1.061 55.301 56.400 -0.062 0.000 0.802 20 E CB 1.669 31.340 29.700 -0.047 0.000 1.137 20 E HN 0.024 8.384 8.360 0.000 0.000 0.397 21 V N 4.470 124.383 119.914 -0.000 0.000 2.521 21 V HA 0.008 4.128 4.120 0.001 0.000 0.286 21 V C 1.023 177.135 176.094 0.030 0.000 1.034 21 V CA 0.556 62.873 62.300 0.029 0.000 1.045 21 V CB -0.012 31.829 31.823 0.031 0.000 0.974 21 V HN 0.672 8.862 8.190 0.000 0.000 0.480 22 I N 1.860 122.458 120.570 0.045 0.000 4.327 22 I HA 0.784 4.955 4.170 0.001 0.000 0.331 22 I C 0.518 176.666 176.117 0.051 0.000 1.348 22 I CA 0.113 61.438 61.300 0.041 0.000 1.152 22 I CB 0.507 38.531 38.000 0.041 0.000 1.151 22 I HN 0.566 8.776 8.210 0.000 0.000 0.410 23 A N 0.721 123.582 122.820 0.068 0.000 2.540 23 A HA 0.800 5.120 4.320 0.001 0.000 0.291 23 A C -1.841 175.813 177.584 0.116 0.000 1.083 23 A CA -0.533 51.555 52.037 0.085 0.000 0.650 23 A CB 1.269 20.321 19.000 0.087 0.000 1.292 23 A HN 0.205 8.355 8.150 0.000 0.000 0.435 24 Q N -0.765 119.135 119.800 0.166 0.000 2.347 24 Q HA 0.772 5.112 4.340 0.001 0.000 0.271 24 Q C -0.574 175.663 176.000 0.395 0.000 1.064 24 Q CA 0.211 56.173 55.803 0.264 0.000 0.800 24 Q CB 2.277 31.179 28.738 0.273 0.000 1.304 24 Q HN 1.569 9.839 8.270 0.000 0.000 0.438 25 A N 0.815 123.800 122.820 0.275 0.000 2.469 25 A HA 0.824 5.144 4.320 0.001 0.000 0.299 25 A C -0.561 176.659 177.584 -0.606 0.000 1.098 25 A CA -0.682 51.326 52.037 -0.047 0.000 0.737 25 A CB 1.338 20.288 19.000 -0.084 0.000 1.312 25 A HN 0.795 8.945 8.150 0.000 0.000 0.414 26 S N 0.596 115.465 115.700 -1.386 0.000 2.573 26 S HA 0.151 4.621 4.470 0.001 0.000 0.277 26 S C 1.091 175.317 174.600 -0.623 0.000 1.346 26 S CA 0.208 57.583 58.200 -1.375 0.000 1.034 26 S CB 0.617 63.127 63.200 -1.150 0.000 0.879 26 S HN 0.809 9.119 8.310 0.000 0.000 0.528 27 R N 0.800 121.011 120.500 -0.481 0.000 2.091 27 R HA -0.181 4.159 4.340 0.001 0.000 0.238 27 R C 2.331 178.463 176.300 -0.281 0.000 1.136 27 R CA 2.036 57.946 56.100 -0.316 0.000 0.959 27 R CB -0.467 29.694 30.300 -0.232 0.000 0.856 27 R HN 0.944 9.214 8.270 0.000 0.000 0.437 28 E N 0.623 120.665 120.200 -0.263 0.000 2.110 28 E HA -0.192 4.158 4.350 0.001 0.000 0.193 28 E C 0.782 177.272 176.600 -0.183 0.000 0.988 28 E CA 1.000 57.286 56.400 -0.191 0.000 0.804 28 E CB -0.084 29.524 29.700 -0.153 0.000 0.745 28 E HN 0.172 8.532 8.360 0.000 0.000 0.458 32 A N 1.450 124.221 122.820 -0.083 0.000 1.978 32 A HA -0.150 4.171 4.320 0.001 0.000 0.220 32 A C 1.501 179.067 177.584 -0.029 0.000 1.170 32 A CA 1.427 53.437 52.037 -0.044 0.000 0.636 32 A CB -0.114 18.857 19.000 -0.048 0.000 0.810 32 A HN 0.183 8.333 8.150 0.000 0.000 0.448 33 Q N -2.689 117.087 119.800 -0.039 0.000 2.217 33 Q HA 0.197 4.537 4.340 0.001 0.000 0.217 33 Q C 0.258 176.256 176.000 -0.004 0.000 0.844 33 Q CA 0.320 56.113 55.803 -0.016 0.000 0.957 33 Q CB -0.193 28.537 28.738 -0.014 0.000 1.127 33 Q HN 0.627 8.897 8.270 0.000 0.000 0.503 34 C N 1.456 120.746 119.300 -0.017 0.000 4.350 34 C HA -0.186 4.275 4.460 0.001 0.000 0.302 34 C C 0.626 175.643 174.990 0.044 0.000 1.390 34 C CA -0.220 58.802 59.018 0.007 0.000 2.016 34 C CB -2.780 24.978 27.740 0.029 0.000 1.271 34 C HN 0.422 8.652 8.230 0.000 0.000 0.760 35 L N 0.689 121.934 121.223 0.037 0.000 2.456 35 L HA 0.209 4.550 4.340 0.001 0.000 0.272 35 L C 1.100 178.086 176.870 0.193 0.000 1.189 35 L CA 0.302 55.192 54.840 0.084 0.000 0.846 35 L CB 0.243 42.331 42.059 0.048 0.000 1.111 35 L HN 0.402 8.632 8.230 0.000 0.000 0.475 36 R N 3.682 124.286 120.500 0.174 0.000 2.449 36 R HA 0.125 4.466 4.340 0.001 0.000 0.296 36 R C -0.393 176.052 176.300 0.242 0.000 1.047 36 R CA -0.041 56.177 56.100 0.198 0.000 1.018 36 R CB 0.226 30.646 30.300 0.200 0.000 0.962 36 R HN 0.726 8.996 8.270 0.000 0.000 0.428 37 H N 2.162 121.313 119.070 0.136 0.000 2.959 37 H HA 0.466 5.023 4.556 0.001 0.000 0.296 37 H C -0.992 174.438 175.328 0.170 0.000 1.421 37 H CA -1.175 54.945 56.048 0.120 0.000 1.206 37 H CB 1.030 30.820 29.762 0.046 0.000 1.891 37 H HN 0.485 8.765 8.280 0.000 0.000 0.573 38 R N 0.165 120.774 120.500 0.182 0.000 2.532 38 R HA 0.757 5.097 4.340 0.001 0.000 0.295 38 R C -0.931 175.472 176.300 0.171 0.000 0.968 38 R CA -0.696 55.491 56.100 0.145 0.000 0.916 38 R CB 2.048 32.445 30.300 0.162 0.000 1.124 38 R HN 0.769 9.039 8.270 0.000 0.000 0.463 39 A N 0.898 123.794 122.820 0.127 0.000 2.515 39 A HA 0.620 4.940 4.320 0.001 0.000 0.296 39 A C -0.591 177.037 177.584 0.074 0.000 1.094 39 A CA -0.781 51.296 52.037 0.068 0.000 0.718 39 A CB 1.761 20.745 19.000 -0.027 0.000 1.307 39 A HN 0.700 8.850 8.150 0.000 0.000 0.408 40 T N -1.443 113.091 114.554 -0.033 0.000 2.929 40 T HA 0.717 5.068 4.350 0.001 0.000 0.284 40 T C -1.116 173.470 174.700 -0.191 0.000 1.014 40 T CA -0.290 61.884 62.100 0.124 0.000 1.051 40 T CB 0.782 69.760 68.868 0.183 0.000 1.028 40 T HN 0.429 8.669 8.240 0.000 0.000 0.485 41 Y N 0.932 121.407 120.300 0.292 0.000 2.329 41 Y HA 0.563 5.113 4.550 -0.000 0.000 0.328 41 Y C -0.514 175.495 175.900 0.182 0.000 0.992 41 Y CA -1.249 56.975 58.100 0.207 0.000 1.151 41 Y CB 1.397 40.023 38.460 0.276 0.000 1.150 41 Y HN 0.604 8.884 8.280 0.000 0.000 0.450 42 I N 3.759 124.400 120.570 0.119 0.000 2.389 42 I HA 0.364 4.535 4.170 0.001 0.000 0.288 42 I C -0.592 175.442 176.117 -0.139 0.000 0.999 42 I CA -0.921 60.355 61.300 -0.039 0.000 1.129 42 I CB 1.480 39.317 38.000 -0.271 0.000 1.288 42 I HN 0.231 8.441 8.210 0.000 0.000 0.444 43 V N 7.310 127.076 119.914 -0.246 0.000 2.415 43 V HA 0.123 4.244 4.120 0.001 0.000 0.267 43 V C 0.272 176.183 176.094 -0.306 0.000 1.042 43 V CA -0.413 61.631 62.300 -0.427 0.000 1.000 43 V CB 0.960 32.161 31.823 -1.037 0.000 1.015 43 V HN 0.425 8.615 8.190 0.000 0.000 0.478 44 V N 6.966 126.755 119.914 -0.209 0.000 2.385 44 V HA 0.391 4.511 4.120 0.001 0.000 0.269 44 V C 0.037 176.181 176.094 0.084 0.000 1.043 44 V CA -0.428 61.813 62.300 -0.098 0.000 0.906 44 V CB 0.436 32.150 31.823 -0.182 0.000 0.995 44 V HN 1.123 9.313 8.190 0.000 0.000 0.467 45 H N 1.385 120.501 119.070 0.077 0.000 2.834 45 H HA 0.669 5.226 4.556 0.000 0.000 0.369 45 H C 0.021 175.536 175.328 0.312 0.000 1.174 45 H CA -1.001 55.197 56.048 0.250 0.000 1.165 45 H CB 1.558 31.351 29.762 0.052 0.000 1.820 45 H HN 0.462 8.742 8.280 0.000 0.000 0.558 46 D N 0.434 120.931 120.400 0.161 0.000 2.349 46 D HA 0.212 4.852 4.640 0.001 0.000 0.214 46 D C 1.019 177.361 176.300 0.069 0.000 1.063 46 D CA 0.417 54.349 54.000 -0.113 0.000 0.847 46 D CB -0.060 40.334 40.800 -0.677 0.000 0.933 46 D HN 1.104 9.474 8.370 0.000 0.000 0.513 50 K N 0.357 120.862 120.400 0.176 0.000 2.281 50 K HA 0.762 5.082 4.320 0.001 0.000 0.242 50 K C -0.955 175.916 176.600 0.453 0.000 0.971 50 K CA -0.999 55.446 56.287 0.264 0.000 0.834 50 K CB 2.232 34.874 32.500 0.238 0.000 1.181 50 K HN -0.058 8.192 8.250 0.000 0.000 0.435 51 I N 2.430 123.271 120.570 0.452 0.000 2.465 51 I HA 0.236 4.407 4.170 0.001 0.000 0.291 51 I C -0.585 175.622 176.117 0.152 0.000 1.014 51 I CA -0.911 60.564 61.300 0.291 0.000 1.093 51 I CB 1.394 39.447 38.000 0.087 0.000 1.267 51 I HN 0.499 8.709 8.210 0.000 0.000 0.431 52 L N 7.327 128.396 121.223 -0.258 0.000 2.325 52 L HA 0.349 4.689 4.340 0.001 0.000 0.284 52 L C -0.266 176.368 176.870 -0.393 0.000 1.089 52 L CA 0.161 54.546 54.840 -0.758 0.000 0.836 52 L CB 0.784 42.028 42.059 -1.359 0.000 1.184 52 L HN 0.337 8.567 8.230 0.000 0.000 0.444 53 V N 5.177 124.937 119.914 -0.257 0.000 2.716 53 V HA 0.425 4.545 4.120 0.001 0.000 0.304 53 V C -0.133 175.852 176.094 -0.182 0.000 1.053 53 V CA -0.555 61.690 62.300 -0.093 0.000 0.984 53 V CB 1.806 33.690 31.823 0.101 0.000 1.021 53 V HN 0.756 8.946 8.190 0.000 0.000 0.467 54 Q N 2.592 122.309 119.800 -0.139 0.000 2.340 54 Q HA 0.497 4.837 4.340 0.001 0.000 0.268 54 Q C -0.733 175.171 176.000 -0.160 0.000 1.031 54 Q CA -0.684 55.020 55.803 -0.166 0.000 0.804 54 Q CB 2.681 31.327 28.738 -0.153 0.000 1.286 54 Q HN 0.578 8.848 8.270 0.000 0.000 0.448 55 R N 2.433 122.839 120.500 -0.156 0.000 2.202 55 R HA 0.258 4.599 4.340 0.001 0.000 0.334 55 R C -0.614 175.614 176.300 -0.121 0.000 1.036 55 R CA -0.391 55.617 56.100 -0.155 0.000 0.878 55 R CB 0.609 30.826 30.300 -0.139 0.000 1.067 55 R HN 0.518 8.788 8.270 0.000 0.000 0.457 56 R N 2.262 122.691 120.500 -0.119 0.000 2.522 56 R HA 0.017 4.358 4.340 0.001 0.000 0.284 56 R C 0.153 176.406 176.300 -0.078 0.000 1.032 56 R CA 0.322 56.368 56.100 -0.090 0.000 1.049 56 R CB 0.440 30.685 30.300 -0.092 0.000 0.956 56 R HN 0.662 8.932 8.270 0.000 0.000 0.422 57 T N -0.312 114.206 114.554 -0.060 0.000 2.946 57 T HA -0.033 4.318 4.350 0.001 0.000 0.311 57 T C 0.981 175.652 174.700 -0.048 0.000 1.063 57 T CA -0.500 61.570 62.100 -0.049 0.000 1.139 57 T CB 0.847 69.694 68.868 -0.036 0.000 0.994 57 T HN 0.585 8.825 8.240 0.000 0.000 0.547 58 E N 0.852 121.024 120.200 -0.046 0.000 2.472 58 E HA -0.066 4.284 4.350 0.001 0.000 0.200 58 E C 1.928 178.509 176.600 -0.032 0.000 1.046 58 E CA 0.999 57.374 56.400 -0.043 0.000 0.871 58 E CB -0.104 29.571 29.700 -0.042 0.000 0.806 58 E HN 0.922 9.282 8.360 0.000 0.000 0.533 59 T N -2.178 112.360 114.554 -0.026 0.000 3.122 59 T HA 0.111 4.461 4.350 0.001 0.000 0.250 59 T C 0.667 175.360 174.700 -0.012 0.000 1.067 59 T CA -0.450 61.639 62.100 -0.017 0.000 0.966 59 T CB 0.090 68.949 68.868 -0.015 0.000 1.002 59 T HN -0.222 8.018 8.240 0.000 0.000 0.542 60 K N 2.344 122.736 120.400 -0.014 0.000 2.412 60 K HA 0.164 4.485 4.320 0.001 0.000 0.284 60 K C 0.517 177.131 176.600 0.024 0.000 1.046 60 K CA 0.044 56.331 56.287 0.000 0.000 0.999 60 K CB 0.132 32.627 32.500 -0.009 0.000 0.941 60 K HN 0.091 8.341 8.250 0.000 0.000 0.474 61 D N 2.211 122.633 120.400 0.037 0.000 5.151 61 D HA -0.309 4.332 4.640 0.001 0.000 0.243 61 D C 0.204 176.599 176.300 0.158 0.000 1.563 61 D CA 2.157 56.197 54.000 0.067 0.000 0.858 61 D CB -0.362 40.470 40.800 0.054 0.000 0.880 61 D HN 0.530 8.900 8.370 0.000 0.000 0.721 62 F N -1.441 118.491 119.950 -0.030 0.000 2.604 62 F HA 0.313 4.840 4.527 0.001 0.000 0.316 62 F C -0.907 174.885 175.800 -0.013 0.000 1.136 62 F CA -1.182 56.807 58.000 -0.018 0.000 0.989 62 F CB 1.153 40.144 39.000 -0.015 0.000 1.258 62 F HN -0.099 8.201 8.300 0.000 0.000 0.451 63 L N 5.206 126.092 121.223 -0.562 0.000 3.826 63 L HA -0.149 4.191 4.340 0.001 0.000 0.566 63 L C -2.353 174.371 176.870 -0.243 0.000 1.217 63 L CA -0.404 54.138 54.840 -0.497 0.000 0.823 63 L CB -1.351 40.272 42.059 -0.728 0.000 1.381 63 L HN 0.367 8.597 8.230 0.000 0.000 0.825 64 P HA 0.388 4.808 4.420 0.000 0.000 0.275 64 P C 0.768 178.001 177.300 -0.111 0.000 1.228 64 P CA 1.330 64.369 63.100 -0.103 0.000 0.786 64 P CB 1.618 33.276 31.700 -0.070 0.000 0.927 68 D N 1.442 121.794 120.400 -0.079 0.000 2.233 68 D HA 0.452 5.093 4.640 0.001 0.000 0.240 68 D C 0.555 176.976 176.300 0.202 0.000 1.074 68 D CA -0.185 53.867 54.000 0.087 0.000 0.838 68 D CB 2.452 43.263 40.800 0.018 0.000 1.124 68 D HN 0.666 9.036 8.370 0.000 0.000 0.475 69 A N 2.083 125.072 122.820 0.281 0.000 2.206 69 A HA 0.098 4.419 4.320 0.001 0.000 0.211 69 A C 0.881 178.471 177.584 0.009 0.000 1.158 69 A CA 0.641 52.755 52.037 0.129 0.000 0.761 69 A CB -0.185 18.772 19.000 -0.072 0.000 0.801 69 A HN 0.546 8.696 8.150 0.000 0.000 0.473 70 T N -4.073 110.499 114.554 0.030 0.000 2.903 70 T HA 0.717 5.067 4.350 0.001 0.000 0.299 70 T C -0.255 174.421 174.700 -0.040 0.000 1.093 70 T CA -0.232 61.864 62.100 -0.005 0.000 1.002 70 T CB 1.515 70.457 68.868 0.124 0.000 1.127 70 T HN 0.680 8.920 8.240 0.000 0.000 0.488 71 A N 0.569 123.335 122.820 -0.090 0.000 2.272 71 A HA 0.967 5.288 4.320 0.001 0.000 0.275 71 A C 1.002 178.533 177.584 -0.088 0.000 1.096 71 A CA 0.286 52.262 52.037 -0.101 0.000 0.822 71 A CB -0.296 18.631 19.000 -0.122 0.000 1.088 71 A HN 2.377 10.527 8.150 0.000 0.000 0.495 72 G N -1.782 106.961 108.800 -0.095 0.000 2.343 72 G HA2 0.606 4.566 3.960 0.001 0.000 0.562 72 G HA3 0.606 4.566 3.960 0.001 0.000 0.562 72 G C 0.002 174.813 174.900 -0.148 0.000 1.269 72 G CA 0.121 45.148 45.100 -0.123 0.000 1.011 72 G HN 2.680 10.970 8.290 0.000 0.000 0.498 73 G N -2.532 106.163 108.800 -0.175 0.000 2.336 73 G HA2 0.588 4.549 3.960 0.001 0.000 0.286 73 G HA3 0.588 4.549 3.960 0.001 0.000 0.286 73 G C -0.844 174.018 174.900 -0.064 0.000 1.269 73 G CA 0.436 45.464 45.100 -0.119 0.000 0.873 73 G HN 1.720 10.009 8.290 0.000 0.000 0.494 74 V N 0.594 120.502 119.914 -0.010 0.000 2.637 74 V HA 0.326 4.446 4.120 0.001 0.000 0.296 74 V C 0.866 176.991 176.094 0.051 0.000 1.046 74 V CA -0.335 61.996 62.300 0.051 0.000 1.066 74 V CB 1.297 33.111 31.823 -0.015 0.000 0.968 74 V HN 0.587 8.777 8.190 0.000 0.000 0.483 75 V N 5.905 125.876 119.914 0.095 0.000 2.508 75 V HA 0.107 4.227 4.120 0.001 0.000 0.281 75 V C 0.498 176.639 176.094 0.080 0.000 1.041 75 V CA -0.222 62.130 62.300 0.086 0.000 1.016 75 V CB 0.622 32.511 31.823 0.110 0.000 0.984 75 V HN 0.933 9.123 8.190 0.000 0.000 0.478 76 Q N 2.701 122.540 119.800 0.064 0.000 2.394 76 Q HA 0.516 4.856 4.340 0.001 0.000 0.248 76 Q C 0.456 176.509 176.000 0.089 0.000 0.992 76 Q CA -0.323 55.525 55.803 0.074 0.000 0.888 76 Q CB 0.709 29.486 28.738 0.065 0.000 1.257 76 Q HN 0.921 9.191 8.270 0.000 0.000 0.462 77 A N 1.807 124.697 122.820 0.117 0.000 2.546 77 A HA -0.005 4.315 4.320 0.001 0.000 0.243 77 A C 0.306 177.934 177.584 0.074 0.000 1.063 77 A CA 0.408 52.512 52.037 0.112 0.000 0.757 77 A CB -0.221 18.869 19.000 0.150 0.000 0.991 77 A HN 0.962 9.112 8.150 0.000 0.000 0.503 78 D N -0.197 120.239 120.400 0.061 0.000 2.955 78 D HA -0.173 4.467 4.640 0.001 0.000 0.226 78 D C 0.260 176.583 176.300 0.038 0.000 1.178 78 D CA 1.901 55.926 54.000 0.042 0.000 0.808 78 D CB -0.926 39.890 40.800 0.027 0.000 1.099 78 D HN 0.835 9.205 8.370 0.000 0.000 0.421 79 E N 0.170 120.398 120.200 0.047 0.000 2.338 79 E HA 0.169 4.520 4.350 0.001 0.000 0.272 79 E C 0.067 176.694 176.600 0.045 0.000 1.029 79 E CA -0.372 56.052 56.400 0.041 0.000 0.872 79 E CB 0.564 30.291 29.700 0.044 0.000 1.015 79 E HN 0.277 8.637 8.360 0.000 0.000 0.417 80 Q N 2.668 122.490 119.800 0.037 0.000 2.392 80 Q HA 0.021 4.361 4.340 0.001 0.000 0.262 80 Q C 1.154 177.194 176.000 0.068 0.000 1.003 80 Q CA -0.028 55.804 55.803 0.049 0.000 0.888 80 Q CB 0.898 29.657 28.738 0.035 0.000 1.260 80 Q HN 0.660 8.930 8.270 0.000 0.000 0.435 81 L N 1.578 122.872 121.223 0.117 0.000 2.017 81 L HA -0.220 4.120 4.340 0.001 0.000 0.208 81 L C 2.006 178.952 176.870 0.127 0.000 1.073 81 L CA 0.675 55.629 54.840 0.190 0.000 0.745 81 L CB -0.436 41.810 42.059 0.312 0.000 0.894 81 L HN 0.654 8.884 8.230 0.000 0.000 0.432 82 L N 0.161 121.451 121.223 0.112 0.000 2.046 82 L HA -0.209 4.131 4.340 0.001 0.000 0.208 82 L C 2.446 179.225 176.870 -0.151 0.000 1.077 82 L CA 1.757 56.545 54.840 -0.087 0.000 0.747 82 L CB -0.616 41.467 42.059 0.039 0.000 0.896 82 L HN 0.256 8.486 8.230 0.000 0.000 0.432 83 E N -1.288 118.872 120.200 -0.068 0.000 2.058 83 E HA -0.263 4.088 4.350 0.001 0.000 0.194 83 E C 2.270 178.830 176.600 -0.066 0.000 0.997 83 E CA 1.482 57.840 56.400 -0.071 0.000 0.801 83 E CB -0.181 29.502 29.700 -0.028 0.000 0.746 83 E HN 0.547 8.907 8.360 0.000 0.000 0.450 84 S N -0.570 115.109 115.700 -0.034 0.000 2.356 84 S HA -0.169 4.302 4.470 0.001 0.000 0.223 84 S C 1.975 176.554 174.600 -0.036 0.000 1.032 84 S CA 1.250 59.441 58.200 -0.015 0.000 1.005 84 S CB -0.303 62.914 63.200 0.028 0.000 0.867 84 S HN 0.447 8.757 8.310 0.000 0.000 0.449 85 A N 1.533 124.293 122.820 -0.099 0.000 1.902 85 A HA -0.104 4.217 4.320 0.001 0.000 0.217 85 A C 2.198 179.841 177.584 0.098 0.000 1.181 85 A CA 1.543 53.528 52.037 -0.086 0.000 0.623 85 A CB -0.597 18.097 19.000 -0.511 0.000 0.818 85 A HN 0.595 8.745 8.150 0.000 0.000 0.443 86 R N -1.074 119.403 120.500 -0.040 0.000 2.081 86 R HA -0.112 4.228 4.340 0.001 0.000 0.235 86 R C 2.543 178.818 176.300 -0.041 0.000 1.131 86 R CA 1.525 57.540 56.100 -0.142 0.000 0.960 86 R CB -0.315 29.791 30.300 -0.324 0.000 0.856 86 R HN 0.601 8.871 8.270 0.000 0.000 0.436 87 R N 1.001 121.478 120.500 -0.038 0.000 2.070 87 R HA -0.157 4.184 4.340 0.001 0.000 0.233 87 R C 1.880 178.181 176.300 0.003 0.000 1.137 87 R CA 1.583 57.672 56.100 -0.018 0.000 0.945 87 R CB -0.005 30.285 30.300 -0.016 0.000 0.845 87 R HN 0.157 8.427 8.270 0.000 0.000 0.430 88 E N 0.382 120.587 120.200 0.008 0.000 2.038 88 E HA -0.200 4.150 4.350 0.001 0.000 0.195 88 E C 1.958 178.570 176.600 0.020 0.000 1.000 88 E CA 1.400 57.803 56.400 0.004 0.000 0.803 88 E CB -0.383 29.309 29.700 -0.013 0.000 0.750 88 E HN 0.489 8.849 8.360 0.000 0.000 0.448 89 A N 1.394 124.255 122.820 0.068 0.000 1.908 89 A HA -0.254 4.067 4.320 0.001 0.000 0.218 89 A C 2.119 179.751 177.584 0.080 0.000 1.181 89 A CA 1.874 53.970 52.037 0.097 0.000 0.627 89 A CB -0.519 18.643 19.000 0.270 0.000 0.818 89 A HN 0.285 8.435 8.150 0.000 0.000 0.445 90 E N -0.488 119.749 120.200 0.062 0.000 2.072 90 E HA -0.184 4.166 4.350 0.001 0.000 0.191 90 E C 1.961 178.579 176.600 0.030 0.000 0.985 90 E CA 1.148 57.573 56.400 0.043 0.000 0.801 90 E CB -0.081 29.629 29.700 0.016 0.000 0.750 90 E HN 0.761 9.121 8.360 0.000 0.000 0.452 91 E N 0.139 120.349 120.200 0.016 0.000 2.106 91 E HA -0.177 4.173 4.350 0.001 0.000 0.192 91 E C 1.938 178.541 176.600 0.004 0.000 0.984 91 E CA 1.084 57.489 56.400 0.007 0.000 0.806 91 E CB 0.078 29.778 29.700 -0.000 0.000 0.750 91 E HN 0.328 8.688 8.360 0.000 0.000 0.458 92 E N -0.009 120.190 120.200 -0.001 0.000 2.122 92 E HA 0.002 4.352 4.350 0.001 0.000 0.190 92 E C 1.667 178.257 176.600 -0.016 0.000 0.977 92 E CA 0.638 57.025 56.400 -0.021 0.000 0.820 92 E CB 0.356 30.028 29.700 -0.046 0.000 0.770 92 E HN 0.179 8.539 8.360 0.000 0.000 0.462 93 L N -1.334 119.902 121.223 0.022 0.000 3.039 93 L HA 0.328 4.668 4.340 0.001 0.000 0.269 93 L C 1.048 178.019 176.870 0.169 0.000 1.169 93 L CA 0.158 55.044 54.840 0.077 0.000 0.986 93 L CB 0.965 43.051 42.059 0.044 0.000 1.377 93 L HN 0.253 8.483 8.230 0.000 0.000 0.575 94 G N 2.394 111.256 108.800 0.103 0.000 2.160 94 G HA2 -0.297 3.663 3.960 0.001 0.000 0.251 94 G HA3 -0.297 3.663 3.960 0.001 0.000 0.251 94 G C 0.285 175.239 174.900 0.091 0.000 1.008 94 G CA 0.643 45.793 45.100 0.085 0.000 0.724 94 G HN 0.493 8.783 8.290 0.000 0.000 0.514 95 I N -2.236 118.409 120.570 0.125 0.000 2.428 95 I HA 0.860 5.030 4.170 0.001 0.000 0.296 95 I C 0.116 176.276 176.117 0.072 0.000 0.985 95 I CA -0.676 60.693 61.300 0.116 0.000 1.260 95 I CB 2.136 40.252 38.000 0.193 0.000 1.389 95 I HN 0.643 8.853 8.210 0.000 0.000 0.484 96 A N 3.779 126.618 122.820 0.032 0.000 2.488 96 A HA 0.703 5.024 4.320 0.001 0.000 0.298 96 A C 0.348 177.909 177.584 -0.039 0.000 1.044 96 A CA -0.048 51.976 52.037 -0.022 0.000 0.693 96 A CB 1.195 20.180 19.000 -0.024 0.000 1.272 96 A HN 1.850 10.000 8.150 0.000 0.000 0.402 97 G N 0.287 109.030 108.800 -0.096 0.000 2.157 97 G HA2 -0.080 3.881 3.960 0.001 0.000 0.248 97 G HA3 -0.080 3.881 3.960 0.001 0.000 0.248 97 G C 0.207 175.074 174.900 -0.056 0.000 0.979 97 G CA 0.151 45.200 45.100 -0.085 0.000 0.650 97 G HN 1.611 9.901 8.290 0.000 0.000 0.529 98 V N 2.031 121.929 119.914 -0.027 0.000 2.530 98 V HA 0.400 4.520 4.120 0.001 0.000 0.282 98 V C -1.336 174.818 176.094 0.101 0.000 1.048 98 V CA -1.385 60.963 62.300 0.081 0.000 0.997 98 V CB 1.200 33.144 31.823 0.202 0.000 0.987 98 V HN 0.138 8.328 8.190 0.000 0.000 0.477 99 P HA 0.118 4.538 4.420 0.000 0.000 0.265 99 P C -0.902 176.668 177.300 0.450 0.000 1.193 99 P CA 0.177 63.383 63.100 0.176 0.000 0.765 99 P CB 0.095 31.879 31.700 0.140 0.000 0.823 100 F N 1.721 121.723 119.950 0.086 0.000 2.426 100 F HA 0.539 5.066 4.527 -0.000 0.000 0.348 100 F C 0.669 176.585 175.800 0.194 0.000 1.124 100 F CA -1.838 56.252 58.000 0.149 0.000 1.008 100 F CB 0.866 39.931 39.000 0.107 0.000 1.139 100 F HN 0.227 8.527 8.300 0.000 0.000 0.452 101 A N 3.707 126.736 122.820 0.349 0.000 2.327 101 A HA 0.523 4.843 4.320 0.001 0.000 0.283 101 A C -0.043 177.552 177.584 0.019 0.000 1.127 101 A CA -0.515 51.613 52.037 0.151 0.000 0.810 101 A CB 0.273 19.359 19.000 0.143 0.000 1.066 101 A HN 0.753 8.903 8.150 0.000 0.000 0.492 102 E N 0.395 120.496 120.200 -0.165 0.000 2.191 102 E HA 0.397 4.747 4.350 0.001 0.000 0.278 102 E C -1.167 175.133 176.600 -0.498 0.000 0.972 102 E CA -0.220 56.017 56.400 -0.272 0.000 0.804 102 E CB 1.014 30.654 29.700 -0.100 0.000 1.110 102 E HN 0.785 9.145 8.360 0.000 0.000 0.394 103 H N 1.458 120.471 119.070 -0.095 0.000 2.651 103 H HA 0.278 4.835 4.556 0.001 0.000 0.241 103 H C 0.537 175.863 175.328 -0.002 0.000 1.225 103 H CA 0.082 56.136 56.048 0.009 0.000 0.942 103 H CB 0.921 30.756 29.762 0.122 0.000 1.996 103 H HN 0.871 9.151 8.280 0.000 0.000 0.600 104 G N 0.639 109.445 108.800 0.010 0.000 2.562 104 G HA2 -0.257 3.704 3.960 0.001 0.000 0.250 104 G HA3 -0.257 3.704 3.960 0.001 0.000 0.250 104 G C -0.452 174.504 174.900 0.094 0.000 1.269 104 G CA -0.503 44.626 45.100 0.048 0.000 0.919 104 G HN 0.424 8.714 8.290 0.000 0.000 0.574 105 Q N -1.046 118.865 119.800 0.185 0.000 2.528 105 Q HA 0.745 5.086 4.340 0.001 0.000 0.289 105 Q C -0.796 175.472 176.000 0.446 0.000 1.091 105 Q CA -0.566 55.404 55.803 0.279 0.000 0.797 105 Q CB 2.511 31.386 28.738 0.228 0.000 1.466 105 Q HN 1.128 9.398 8.270 0.000 0.000 0.436 106 F N -1.600 118.529 119.950 0.299 0.000 2.668 106 F HA 0.614 5.141 4.527 -0.000 0.000 0.309 106 F C -2.019 173.820 175.800 0.065 0.000 1.117 106 F CA -1.152 56.958 58.000 0.183 0.000 0.951 106 F CB 0.951 39.967 39.000 0.027 0.000 1.323 106 F HN 0.500 8.800 8.300 0.000 0.000 0.451 107 Y N 2.615 122.715 120.300 -0.333 0.000 2.409 107 Y HA 0.719 5.269 4.550 0.001 0.000 0.339 107 Y C -1.892 173.885 175.900 -0.205 0.000 1.033 107 Y CA -2.024 55.597 58.100 -0.798 0.000 1.094 107 Y CB 1.641 39.242 38.460 -1.431 0.000 1.210 107 Y HN 0.750 9.030 8.280 0.000 0.000 0.456 108 F N 5.346 124.563 119.950 -1.222 0.000 2.581 108 F HA 0.534 5.061 4.527 -0.000 0.000 0.311 108 F C -1.443 173.801 175.800 -0.927 0.000 1.113 108 F CA -0.455 57.116 58.000 -0.714 0.000 0.935 108 F CB 1.591 40.450 39.000 -0.235 0.000 1.232 108 F HN 0.611 8.911 8.300 0.000 0.000 0.445 109 E N 4.320 123.677 120.200 -1.405 0.000 2.372 109 E HA 0.512 4.862 4.350 0.001 0.000 0.279 109 E C -2.265 173.802 176.600 -0.888 0.000 0.946 109 E CA -0.659 55.213 56.400 -0.881 0.000 0.769 109 E CB 2.410 31.852 29.700 -0.430 0.000 1.230 109 E HN 0.679 9.039 8.360 0.000 0.000 0.442 110 D N 2.089 122.245 120.400 -0.408 0.000 2.946 110 D HA 0.201 4.841 4.640 0.001 0.000 0.337 110 D C 0.080 176.364 176.300 -0.026 0.000 1.332 110 D CA -0.586 53.302 54.000 -0.188 0.000 0.935 110 D CB 0.156 40.915 40.800 -0.068 0.000 1.440 110 D HN 0.331 8.701 8.370 0.000 0.000 0.540 111 K N -0.173 120.240 120.400 0.021 0.000 2.218 111 K HA -0.034 4.287 4.320 0.001 0.000 0.205 111 K C 1.193 177.853 176.600 0.100 0.000 1.046 111 K CA 1.798 58.115 56.287 0.049 0.000 0.933 111 K CB -0.538 31.991 32.500 0.049 0.000 0.728 111 K HN 0.412 8.662 8.250 0.000 0.000 0.454 112 N N -1.157 117.644 118.700 0.168 0.000 2.322 112 N HA 0.105 4.845 4.740 0.001 0.000 0.181 112 N C -0.452 175.227 175.510 0.282 0.000 1.088 112 N CA 0.373 53.596 53.050 0.289 0.000 0.885 112 N CB 0.641 39.371 38.487 0.405 0.000 1.013 112 N HN 0.302 8.682 8.380 0.000 0.000 0.472 113 C N -1.196 118.225 119.300 0.202 0.000 3.292 113 C HA 0.582 5.043 4.460 0.001 0.000 0.338 113 C C -1.805 173.221 174.990 0.060 0.000 1.323 113 C CA -1.609 57.498 59.018 0.148 0.000 1.232 113 C CB 1.417 29.298 27.740 0.235 0.000 1.517 113 C HN 0.123 8.353 8.230 0.000 0.000 0.470 114 R N 0.787 121.308 120.500 0.034 0.000 2.514 114 R HA 0.845 5.185 4.340 0.001 0.000 0.296 114 R C -1.644 174.543 176.300 -0.190 0.000 1.012 114 R CA -0.532 55.520 56.100 -0.079 0.000 0.897 114 R CB 2.150 32.492 30.300 0.070 0.000 1.184 114 R HN 0.875 9.145 8.270 0.000 0.000 0.440 115 V N 3.604 123.278 119.914 -0.400 0.000 2.711 115 V HA 0.416 4.537 4.120 0.001 0.000 0.304 115 V C -1.682 174.188 176.094 -0.373 0.000 1.097 115 V CA -0.778 61.277 62.300 -0.408 0.000 0.906 115 V CB 1.620 33.250 31.823 -0.322 0.000 1.015 115 V HN 0.792 8.982 8.190 0.000 0.000 0.427 116 W N 5.014 126.260 121.300 -0.090 0.000 2.342 116 W HA 0.672 5.335 4.660 0.005 0.000 0.310 116 W C 0.860 177.255 176.519 -0.206 0.000 1.128 116 W CA -0.129 57.177 57.345 -0.065 0.000 1.322 116 W CB 1.559 31.041 29.460 0.036 0.000 1.251 116 W HN 0.832 9.012 8.180 0.000 0.000 0.439 117 G N 2.120 110.718 108.800 -0.338 0.000 2.348 117 G HA2 0.642 4.602 3.960 0.001 0.000 0.312 117 G HA3 0.642 4.602 3.960 0.001 0.000 0.312 117 G C -1.091 173.794 174.900 -0.025 0.000 1.126 117 G CA -0.757 44.173 45.100 -0.284 0.000 0.865 117 G HN 0.619 8.909 8.290 0.000 0.000 0.474 118 A N 1.870 124.849 122.820 0.264 0.000 2.276 118 A HA 0.648 4.969 4.320 0.001 0.000 0.316 118 A C -0.687 177.069 177.584 0.288 0.000 1.229 118 A CA -0.534 51.638 52.037 0.224 0.000 0.851 118 A CB 1.298 20.448 19.000 0.249 0.000 1.165 118 A HN 0.798 8.948 8.150 0.000 0.000 0.513 119 L N 3.101 124.369 121.223 0.076 0.000 2.282 119 L HA 0.818 5.158 4.340 0.001 0.000 0.288 119 L C -1.282 175.461 176.870 -0.213 0.000 1.033 119 L CA -0.080 54.853 54.840 0.156 0.000 0.807 119 L CB 0.245 42.466 42.059 0.271 0.000 1.209 119 L HN 0.606 8.836 8.230 0.000 0.000 0.423 120 F N 1.969 122.046 119.950 0.211 0.000 2.640 120 F HA 0.798 5.326 4.527 0.001 0.000 0.324 120 F C 0.157 175.989 175.800 0.054 0.000 1.077 120 F CA -0.477 57.601 58.000 0.129 0.000 0.965 120 F CB 2.302 41.294 39.000 -0.012 0.000 1.351 120 F HN 0.509 8.809 8.300 0.000 0.000 0.487 121 S N -0.207 115.651 115.700 0.264 0.000 2.618 121 S HA 0.877 5.348 4.470 0.001 0.000 0.277 121 S C -1.103 173.524 174.600 0.046 0.000 1.138 121 S CA -0.855 57.376 58.200 0.051 0.000 0.844 121 S CB 1.548 64.813 63.200 0.108 0.000 1.127 121 S HN 1.261 9.571 8.310 0.000 0.000 0.474 122 C N -0.293 119.005 119.300 -0.004 0.000 3.239 122 C HA 0.863 5.323 4.460 0.001 0.000 0.317 122 C C -1.095 173.820 174.990 -0.125 0.000 1.310 122 C CA -0.721 58.309 59.018 0.019 0.000 1.371 122 C CB 0.550 28.293 27.740 0.005 0.000 1.714 122 C HN 0.836 9.066 8.230 0.000 0.000 0.473 123 V N 2.570 122.388 119.914 -0.161 0.000 2.370 123 V HA 0.744 4.865 4.120 0.001 0.000 0.283 123 V C 0.241 176.242 176.094 -0.154 0.000 1.023 123 V CA 0.369 62.489 62.300 -0.300 0.000 0.857 123 V CB 1.179 32.813 31.823 -0.316 0.000 0.985 123 V HN 1.109 9.299 8.190 0.000 0.000 0.443 124 S N 2.502 118.153 115.700 -0.082 0.000 2.540 124 S HA 0.564 5.035 4.470 0.001 0.000 0.275 124 S C -0.319 174.285 174.600 0.006 0.000 1.123 124 S CA -0.590 57.588 58.200 -0.036 0.000 0.907 124 S CB 1.175 64.510 63.200 0.225 0.000 1.081 124 S HN 0.857 9.167 8.310 0.000 0.000 0.476 125 H N 2.079 121.240 119.070 0.152 0.000 2.505 125 H HA 0.494 5.051 4.556 0.001 0.000 0.286 125 H C 1.140 176.389 175.328 -0.132 0.000 1.072 125 H CA 0.284 56.430 56.048 0.163 0.000 1.141 125 H CB 0.496 30.262 29.762 0.007 0.000 1.550 125 H HN 1.029 9.309 8.280 0.000 0.000 0.547 126 G N 1.418 109.831 108.800 -0.645 0.000 2.660 126 G HA2 -0.225 3.736 3.960 0.001 0.000 0.215 126 G HA3 -0.225 3.736 3.960 0.001 0.000 0.215 126 G C -2.192 172.430 174.900 -0.463 0.000 1.345 126 G CA -1.082 43.258 45.100 -1.267 0.000 0.877 126 G HN 0.248 8.538 8.290 0.000 0.000 0.549 127 P HA 0.572 4.992 4.420 0.000 0.000 0.270 127 P C -0.548 176.453 177.300 -0.498 0.000 1.223 127 P CA -0.058 62.824 63.100 -0.364 0.000 0.785 127 P CB 0.174 31.796 31.700 -0.130 0.000 0.923 128 F N 0.100 120.076 119.950 0.043 0.000 2.444 128 F HA 0.568 5.095 4.527 0.000 0.000 0.342 128 F C 0.389 176.192 175.800 0.005 0.000 1.121 128 F CA -0.953 57.056 58.000 0.014 0.000 0.997 128 F CB 1.522 40.513 39.000 -0.016 0.000 1.130 128 F HN 0.186 8.486 8.300 0.000 0.000 0.454 129 A N 5.874 128.797 122.820 0.171 0.000 2.273 129 A HA 0.717 5.037 4.320 0.001 0.000 0.320 129 A C -0.636 176.999 177.584 0.084 0.000 1.358 129 A CA -0.510 51.584 52.037 0.094 0.000 0.910 129 A CB 0.042 19.077 19.000 0.058 0.000 1.159 129 A HN 0.797 8.947 8.150 0.000 0.000 0.526 130 L N 1.475 122.736 121.223 0.063 0.000 2.399 130 L HA 0.464 4.805 4.340 0.001 0.000 0.265 130 L C -0.005 176.873 176.870 0.013 0.000 1.089 130 L CA -0.851 54.005 54.840 0.027 0.000 0.802 130 L CB 1.026 43.089 42.059 0.008 0.000 1.180 130 L HN 0.554 8.784 8.230 0.000 0.000 0.454 131 Q N 1.469 121.268 119.800 -0.002 0.000 2.333 131 Q HA 0.119 4.460 4.340 0.001 0.000 0.268 131 Q C 0.496 176.488 176.000 -0.013 0.000 1.007 131 Q CA -0.418 55.382 55.803 -0.005 0.000 0.810 131 Q CB 2.006 30.741 28.738 -0.004 0.000 1.264 131 Q HN 0.613 8.883 8.270 0.000 0.000 0.452 132 E N 0.954 121.147 120.200 -0.011 0.000 2.396 132 E HA -0.227 4.124 4.350 0.001 0.000 0.200 132 E C 0.071 176.660 176.600 -0.017 0.000 1.023 132 E CA 1.123 57.514 56.400 -0.015 0.000 0.857 132 E CB 0.303 29.996 29.700 -0.011 0.000 0.775 132 E HN 0.399 8.759 8.360 0.000 0.000 0.525 133 D N 0.184 120.575 120.400 -0.014 0.000 2.350 133 D HA -0.012 4.628 4.640 0.001 0.000 0.213 133 D C 1.248 177.538 176.300 -0.017 0.000 1.031 133 D CA 0.357 54.349 54.000 -0.014 0.000 0.861 133 D CB 0.432 41.226 40.800 -0.009 0.000 0.926 133 D HN 0.166 8.536 8.370 0.000 0.000 0.520 134 E N -0.750 119.437 120.200 -0.022 0.000 2.444 134 E HA 0.130 4.481 4.350 0.001 0.000 0.203 134 E C 0.613 177.188 176.600 -0.042 0.000 0.847 134 E CA 0.309 56.691 56.400 -0.029 0.000 1.142 134 E CB 1.311 30.993 29.700 -0.029 0.000 1.125 134 E HN 0.120 8.480 8.360 0.000 0.000 0.521 135 V N -0.418 119.468 119.914 -0.046 0.000 3.049 135 V HA 0.537 4.658 4.120 0.001 0.000 0.309 135 V C 0.501 176.561 176.094 -0.056 0.000 1.148 135 V CA -0.091 62.171 62.300 -0.062 0.000 0.990 135 V CB 1.951 33.724 31.823 -0.085 0.000 1.039 135 V HN 0.099 8.289 8.190 0.000 0.000 0.430 136 S N 0.757 116.419 115.700 -0.064 0.000 2.505 136 S HA 0.377 4.848 4.470 0.001 0.000 0.216 136 S C 0.285 174.851 174.600 -0.057 0.000 1.018 136 S CA 0.640 58.808 58.200 -0.054 0.000 0.911 136 S CB -0.086 63.082 63.200 -0.053 0.000 0.818 136 S HN 1.121 9.431 8.310 0.000 0.000 0.497 137 E N 0.229 120.383 120.200 -0.077 0.000 2.380 137 E HA 0.458 4.808 4.350 0.001 0.000 0.281 137 E C -1.736 174.790 176.600 -0.124 0.000 0.999 137 E CA -0.822 55.529 56.400 -0.081 0.000 0.800 137 E CB 2.298 31.954 29.700 -0.074 0.000 1.228 137 E HN 0.274 8.634 8.360 0.000 0.000 0.436 138 V N -0.141 119.687 119.914 -0.143 0.000 2.769 138 V HA 0.892 5.012 4.120 0.001 0.000 0.312 138 V C -0.832 175.134 176.094 -0.212 0.000 1.061 138 V CA -0.716 61.440 62.300 -0.240 0.000 0.931 138 V CB 1.432 33.022 31.823 -0.389 0.000 1.010 138 V HN 0.793 8.983 8.190 0.000 0.000 0.433 139 C N 4.070 123.218 119.300 -0.252 0.000 2.782 139 C HA 0.695 5.156 4.460 0.001 0.000 0.328 139 C C -1.193 173.707 174.990 -0.151 0.000 1.145 139 C CA -0.617 58.323 59.018 -0.131 0.000 1.358 139 C CB 1.078 28.799 27.740 -0.031 0.000 1.841 139 C HN 1.058 9.288 8.230 0.000 0.000 0.477 140 W N 5.682 127.003 121.300 0.036 0.000 2.345 140 W HA 0.632 5.292 4.660 0.000 0.000 0.308 140 W C -0.097 176.455 176.519 0.054 0.000 1.273 140 W CA -0.375 57.001 57.345 0.050 0.000 1.243 140 W CB 0.634 30.140 29.460 0.077 0.000 1.260 140 W HN 0.446 8.626 8.180 0.000 0.000 0.509 141 L N 3.205 124.610 121.223 0.303 0.000 2.388 141 L HA 0.469 4.810 4.340 0.001 0.000 0.264 141 L C 0.523 177.499 176.870 0.178 0.000 0.998 141 L CA -1.173 53.787 54.840 0.200 0.000 0.817 141 L CB 2.286 44.441 42.059 0.159 0.000 1.338 141 L HN 0.351 8.581 8.230 0.000 0.000 0.414 142 T N -1.917 112.713 114.554 0.127 0.000 2.898 142 T HA 0.178 4.529 4.350 0.001 0.000 0.301 142 T C -2.033 172.701 174.700 0.057 0.000 1.049 142 T CA -1.332 60.826 62.100 0.096 0.000 1.095 142 T CB 1.038 69.946 68.868 0.067 0.000 0.976 142 T HN 0.336 8.576 8.240 0.000 0.000 0.539 143 P HA -0.069 4.351 4.420 0.000 0.000 0.216 143 P C 1.315 178.596 177.300 -0.032 0.000 1.150 143 P CA 0.949 64.047 63.100 -0.003 0.000 0.837 143 P CB 0.056 31.772 31.700 0.028 0.000 0.786 144 E N 0.010 120.207 120.200 -0.006 0.000 2.070 144 E HA -0.217 4.133 4.350 0.001 0.000 0.197 144 E C 1.937 178.531 176.600 -0.010 0.000 1.004 144 E CA 1.463 57.857 56.400 -0.010 0.000 0.805 144 E CB -0.709 28.993 29.700 0.004 0.000 0.744 144 E HN 0.441 8.801 8.360 0.000 0.000 0.451 145 E N -0.031 120.175 120.200 0.009 0.000 2.107 145 E HA -0.118 4.233 4.350 0.001 0.000 0.191 145 E C 2.166 178.774 176.600 0.013 0.000 0.982 145 E CA 0.728 57.145 56.400 0.028 0.000 0.809 145 E CB -0.126 29.611 29.700 0.061 0.000 0.756 145 E HN 0.259 8.619 8.360 0.000 0.000 0.459 146 I N 1.165 121.697 120.570 -0.063 0.000 2.127 146 I HA -0.299 3.872 4.170 0.001 0.000 0.241 146 I C 2.429 178.375 176.117 -0.285 0.000 1.075 146 I CA 1.392 62.514 61.300 -0.297 0.000 1.334 146 I CB -0.522 37.171 38.000 -0.511 0.000 1.040 146 I HN 0.099 8.309 8.210 0.000 0.000 0.405 147 T N 0.773 115.214 114.554 -0.189 0.000 2.720 147 T HA -0.191 4.159 4.350 0.001 0.000 0.268 147 T C 1.976 176.644 174.700 -0.053 0.000 1.037 147 T CA 1.485 63.509 62.100 -0.125 0.000 1.144 147 T CB -0.389 68.426 68.868 -0.089 0.000 0.864 147 T HN 0.503 8.743 8.240 0.000 0.000 0.444 148 A N 1.301 124.108 122.820 -0.023 0.000 2.067 148 A HA -0.016 4.304 4.320 0.001 0.000 0.219 148 A C 2.017 179.626 177.584 0.042 0.000 1.158 148 A CA 0.961 53.004 52.037 0.010 0.000 0.661 148 A CB -0.257 18.753 19.000 0.016 0.000 0.801 148 A HN 0.418 8.568 8.150 0.000 0.000 0.452 149 R N -0.461 120.088 120.500 0.081 0.000 2.696 149 R HA 0.123 4.463 4.340 0.001 0.000 0.355 149 R C 1.384 177.837 176.300 0.255 0.000 1.138 149 R CA 0.347 56.547 56.100 0.166 0.000 1.059 149 R CB -0.392 30.057 30.300 0.249 0.000 1.380 149 R HN 0.767 9.037 8.270 0.000 0.000 0.578 150 C N -1.131 118.247 119.300 0.130 0.000 2.422 150 C HA -0.056 4.405 4.460 0.001 0.000 0.279 150 C C 1.660 176.760 174.990 0.183 0.000 1.305 150 C CA 0.487 59.577 59.018 0.120 0.000 1.757 150 C CB -0.268 27.477 27.740 0.008 0.000 1.962 150 C HN 0.352 8.582 8.230 0.000 0.000 0.499 151 D N 1.186 121.659 120.400 0.121 0.000 2.263 151 D HA -0.080 4.561 4.640 0.001 0.000 0.208 151 D C 2.055 178.392 176.300 0.062 0.000 0.971 151 D CA 1.165 55.211 54.000 0.077 0.000 0.867 151 D CB -0.457 40.369 40.800 0.043 0.000 0.929 151 D HN 0.721 9.091 8.370 0.000 0.000 0.492 152 E N -0.959 119.291 120.200 0.084 0.000 2.481 152 E HA 0.024 4.374 4.350 0.001 0.000 0.195 152 E C -0.028 176.441 176.600 -0.219 0.000 1.047 152 E CA 0.044 56.396 56.400 -0.080 0.000 0.867 152 E CB 0.265 29.869 29.700 -0.161 0.000 0.858 152 E HN 0.174 8.534 8.360 0.000 0.000 0.513 153 F N 0.998 120.920 119.950 -0.047 0.000 2.458 153 F HA 0.148 4.675 4.527 0.001 0.000 0.330 153 F C 0.811 176.572 175.800 -0.065 0.000 1.082 153 F CA -1.229 56.736 58.000 -0.057 0.000 0.995 153 F CB 1.264 40.231 39.000 -0.055 0.000 1.170 153 F HN -0.261 8.039 8.300 0.000 0.000 0.478 154 T N 0.924 115.537 114.554 0.099 0.000 2.867 154 T HA 0.080 4.430 4.350 0.001 0.000 0.297 154 T C -1.787 172.910 174.700 -0.005 0.000 0.989 154 T CA -1.239 60.877 62.100 0.025 0.000 1.159 154 T CB 0.878 69.758 68.868 0.020 0.000 0.928 154 T HN 0.382 8.622 8.240 0.000 0.000 0.538 155 P HA -0.106 4.314 4.420 0.000 0.000 0.219 155 P C 1.212 178.164 177.300 -0.579 0.000 1.150 155 P CA 1.075 64.085 63.100 -0.152 0.000 0.814 155 P CB 0.134 31.880 31.700 0.078 0.000 0.787 156 D N 0.827 120.721 120.400 -0.843 0.000 2.144 156 D HA -0.141 4.499 4.640 0.001 0.000 0.200 156 D C 1.847 177.883 176.300 -0.440 0.000 0.978 156 D CA 1.856 55.267 54.000 -0.982 0.000 0.833 156 D CB -1.039 39.411 40.800 -0.584 0.000 0.961 156 D HN 0.273 8.643 8.370 0.000 0.000 0.470 157 S N 0.518 116.150 115.700 -0.114 0.000 2.406 157 S HA -0.057 4.414 4.470 0.001 0.000 0.228 157 S C 2.387 176.902 174.600 -0.140 0.000 1.020 157 S CA 0.252 58.465 58.200 0.023 0.000 0.965 157 S CB -0.868 62.427 63.200 0.158 0.000 0.798 157 S HN 0.272 8.582 8.310 0.000 0.000 0.488 158 L N 1.077 122.195 121.223 -0.174 0.000 2.083 158 L HA -0.065 4.275 4.340 0.001 0.000 0.209 158 L C 2.908 179.616 176.870 -0.270 0.000 1.083 158 L CA 1.742 56.455 54.840 -0.213 0.000 0.752 158 L CB -0.441 41.517 42.059 -0.168 0.000 0.899 158 L HN 0.385 8.615 8.230 0.000 0.000 0.433 159 K N 0.205 120.386 120.400 -0.365 0.000 2.026 159 K HA -0.175 4.145 4.320 0.001 0.000 0.208 159 K C 2.161 178.338 176.600 -0.705 0.000 1.048 159 K CA 1.292 57.305 56.287 -0.457 0.000 0.929 159 K CB -0.110 32.132 32.500 -0.431 0.000 0.713 159 K HN 0.245 8.495 8.250 0.000 0.000 0.439 160 A N 1.274 123.561 122.820 -0.890 0.000 1.892 160 A HA -0.197 4.123 4.320 0.001 0.000 0.218 160 A C 2.089 179.478 177.584 -0.324 0.000 1.188 160 A CA 1.750 53.306 52.037 -0.801 0.000 0.631 160 A CB -0.784 17.940 19.000 -0.460 0.000 0.822 160 A HN 0.416 8.566 8.150 0.000 0.000 0.447 161 L N -0.376 120.721 121.223 -0.211 0.000 2.017 161 L HA -0.024 4.317 4.340 0.001 0.000 0.208 161 L C 2.679 179.536 176.870 -0.021 0.000 1.073 161 L CA 2.274 57.077 54.840 -0.061 0.000 0.745 161 L CB -0.846 41.154 42.059 -0.098 0.000 0.894 161 L HN 0.347 8.577 8.230 0.000 0.000 0.432 162 A N -0.321 122.420 122.820 -0.132 0.000 1.908 162 A HA -0.204 4.117 4.320 0.001 0.000 0.218 162 A C 2.277 179.783 177.584 -0.129 0.000 1.181 162 A CA 2.180 54.142 52.037 -0.125 0.000 0.627 162 A CB -1.021 17.890 19.000 -0.149 0.000 0.818 162 A HN 0.526 8.676 8.150 0.000 0.000 0.445 163 L N -2.461 118.652 121.223 -0.183 0.000 2.046 163 L HA -0.132 4.208 4.340 0.001 0.000 0.208 163 L C 1.796 178.615 176.870 -0.086 0.000 1.077 163 L CA 0.600 55.350 54.840 -0.150 0.000 0.747 163 L CB -0.495 41.432 42.059 -0.221 0.000 0.896 163 L HN 0.721 8.951 8.230 0.000 0.000 0.432 167 R N 0.701 121.021 120.500 -0.299 0.000 1.933 167 R HA 0.415 4.755 4.340 0.001 0.000 0.167 167 R C 0.041 176.071 176.300 -0.451 0.000 1.823 167 R CA 0.431 56.363 56.100 -0.280 0.000 1.418 167 R CB -0.866 29.338 30.300 -0.161 0.000 1.174 167 R HN 0.150 8.420 8.270 0.000 0.000 0.476 168 N N 0.000 118.238 118.700 -0.770 0.000 1.763 168 N HA 0.000 4.740 4.740 0.001 0.000 0.220 168 N CA 0.000 52.428 53.050 -1.037 0.000 0.885 168 N CB 0.000 37.974 38.487 -0.856 0.000 1.341 168 N HN 0.000 8.380 8.380 0.000 0.000 0.667