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 2qz7_1_A DATA FIRST_RESID 20 DATA SEQUENCE GLKRVDVRLK WDPSPWDRPP HHLDIIATTY AADAPHGRPV YVVQFDKRSP DATA SEQUENCE DGTINXSRHS RTGQGFGFVE EXTFELDRLS PSIARVIVGV AIHQDNGHKT DATA SEQUENCE FDDVSNTGVV VAEGYRELLT DGFERVAGAT AATVAEFTRN ASGAWEFREA DATA SEQUENCE VRGFDSDPVL FATEXGSAPR PG 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 20 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 20 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 20 G C 0.000 174.986 174.900 0.143 0.000 0.946 20 G CA 0.000 45.177 45.100 0.128 0.000 0.502 21 L N 0.937 122.276 121.223 0.194 0.000 2.397 21 L HA 0.510 4.851 4.340 0.002 0.000 0.271 21 L C 1.432 178.356 176.870 0.090 0.000 1.148 21 L CA 0.365 55.279 54.840 0.123 0.000 0.825 21 L CB 1.239 43.367 42.059 0.115 0.000 1.117 21 L HN 0.740 8.970 8.230 -0.000 0.000 0.456 22 K N 1.524 121.931 120.400 0.012 0.000 2.344 22 K HA 0.217 4.538 4.320 0.002 0.000 0.200 22 K C -0.135 176.416 176.600 -0.082 0.000 1.132 22 K CA 0.071 56.357 56.287 -0.001 0.000 0.935 22 K CB 0.660 33.170 32.500 0.017 0.000 1.089 22 K HN 0.601 8.851 8.250 -0.000 0.000 0.496 23 R N -0.283 120.158 120.500 -0.098 0.000 2.698 23 R HA 0.626 4.967 4.340 0.002 0.000 0.275 23 R C -1.523 174.689 176.300 -0.147 0.000 1.001 23 R CA -0.788 55.239 56.100 -0.123 0.000 0.896 23 R CB 1.798 32.053 30.300 -0.076 0.000 1.218 23 R HN -0.119 8.151 8.270 -0.000 0.000 0.462 24 V N 2.125 121.943 119.914 -0.160 0.000 3.087 24 V HA 0.646 4.767 4.120 0.002 0.000 0.306 24 V C -1.741 174.354 176.094 0.001 0.000 1.187 24 V CA -0.319 61.878 62.300 -0.172 0.000 0.999 24 V CB 2.279 33.824 31.823 -0.462 0.000 1.049 24 V HN 1.108 9.298 8.190 -0.000 0.000 0.431 25 D N 3.893 124.300 120.400 0.011 0.000 2.547 25 D HA 0.595 5.236 4.640 0.002 0.000 0.231 25 D C -1.541 174.817 176.300 0.096 0.000 1.099 25 D CA -0.445 53.612 54.000 0.094 0.000 0.901 25 D CB 2.349 43.148 40.800 -0.003 0.000 1.478 25 D HN 0.372 8.742 8.370 -0.000 0.000 0.471 26 V N 0.911 120.923 119.914 0.163 0.000 2.531 26 V HA 0.514 4.635 4.120 0.002 0.000 0.301 26 V C -0.126 176.002 176.094 0.056 0.000 1.034 26 V CA -0.729 61.657 62.300 0.143 0.000 0.865 26 V CB 1.604 33.610 31.823 0.305 0.000 0.995 26 V HN 0.458 8.648 8.190 -0.000 0.000 0.424 27 R N 3.470 123.916 120.500 -0.090 0.000 2.670 27 R HA 0.803 5.144 4.340 0.002 0.000 0.289 27 R C -1.520 174.795 176.300 0.025 0.000 0.965 27 R CA -0.846 55.141 56.100 -0.188 0.000 0.899 27 R CB 2.405 32.223 30.300 -0.803 0.000 1.173 27 R HN 0.536 8.806 8.270 -0.000 0.000 0.456 28 L N 2.501 123.937 121.223 0.356 0.000 2.410 28 L HA 0.511 4.852 4.340 0.002 0.000 0.270 28 L C -1.296 176.003 176.870 0.714 0.000 0.983 28 L CA -0.352 54.839 54.840 0.585 0.000 0.822 28 L CB 1.546 43.932 42.059 0.544 0.000 1.285 28 L HN 0.642 8.872 8.230 -0.000 0.000 0.409 29 K N 3.133 123.930 120.400 0.662 0.000 2.395 29 K HA 0.893 5.214 4.320 0.002 0.000 0.247 29 K C -1.768 175.148 176.600 0.525 0.000 0.973 29 K CA -0.719 55.779 56.287 0.352 0.000 0.828 29 K CB 2.106 34.602 32.500 -0.007 0.000 1.272 29 K HN 0.744 8.994 8.250 -0.000 0.000 0.439 30 W N -0.094 121.243 121.300 0.063 0.000 3.319 30 W HA 0.368 5.029 4.660 0.002 0.000 0.300 30 W C -1.973 174.544 176.519 -0.004 0.000 1.244 30 W CA -0.700 56.670 57.345 0.041 0.000 1.193 30 W CB 0.435 29.917 29.460 0.037 0.000 1.359 30 W HN 0.375 8.555 8.180 -0.000 0.000 0.568 31 D N 3.935 124.436 120.400 0.168 0.000 2.304 31 D HA 0.355 4.996 4.640 0.002 0.000 0.247 31 D C -1.810 174.586 176.300 0.160 0.000 1.089 31 D CA -1.227 52.792 54.000 0.032 0.000 0.910 31 D CB 1.057 41.896 40.800 0.064 0.000 1.199 31 D HN 0.114 8.484 8.370 -0.000 0.000 0.426 32 P HA 0.065 4.485 4.420 -0.000 0.000 0.275 32 P C -0.424 176.917 177.300 0.069 0.000 1.266 32 P CA -0.459 62.667 63.100 0.044 0.000 0.793 32 P CB 0.568 32.201 31.700 -0.112 0.000 1.074 33 S N -0.706 114.900 115.700 -0.156 0.000 2.646 33 S HA 0.514 4.985 4.470 0.002 0.000 0.276 33 S C -2.367 172.173 174.600 -0.100 0.000 1.222 33 S CA -1.341 56.676 58.200 -0.305 0.000 1.014 33 S CB -0.834 61.870 63.200 -0.827 0.000 0.991 33 S HN 0.285 8.595 8.310 -0.000 0.000 0.533 34 P HA 0.011 4.431 4.420 -0.000 0.000 0.266 34 P C 0.580 177.880 177.300 0.000 0.000 1.193 34 P CA -0.300 62.832 63.100 0.053 0.000 0.770 34 P CB 0.154 31.838 31.700 -0.027 0.000 0.836 35 W N 3.186 124.459 121.300 -0.044 0.000 2.359 35 W HA -0.208 4.453 4.660 0.002 0.000 0.275 35 W C 1.014 177.512 176.519 -0.036 0.000 1.217 35 W CA 1.264 58.585 57.345 -0.040 0.000 1.196 35 W CB -0.933 28.512 29.460 -0.026 0.000 1.129 35 W HN 0.247 8.427 8.180 -0.000 0.000 0.566 36 D N 0.581 120.161 120.400 -1.368 0.000 2.264 36 D HA -0.048 4.593 4.640 0.002 0.000 0.208 36 D C 0.387 176.347 176.300 -0.568 0.000 0.966 36 D CA 0.872 54.087 54.000 -1.308 0.000 0.864 36 D CB 0.050 40.072 40.800 -1.296 0.000 0.933 36 D HN 0.287 8.657 8.370 -0.000 0.000 0.499 37 R N -0.183 120.090 120.500 -0.379 0.000 2.744 37 R HA 0.410 4.751 4.340 0.002 0.000 0.279 37 R C -2.554 173.626 176.300 -0.200 0.000 0.977 37 R CA -1.720 54.232 56.100 -0.248 0.000 0.906 37 R CB 1.857 32.026 30.300 -0.219 0.000 1.197 37 R HN -0.173 8.097 8.270 -0.000 0.000 0.463 38 P HA -0.042 4.378 4.420 -0.000 0.000 0.267 38 P C -2.337 174.869 177.300 -0.157 0.000 1.195 38 P CA -0.614 62.419 63.100 -0.112 0.000 0.773 38 P CB -0.062 31.599 31.700 -0.066 0.000 0.837 39 P HA -0.050 4.370 4.420 -0.000 0.000 0.267 39 P C -0.649 176.633 177.300 -0.030 0.000 1.201 39 P CA 0.548 63.590 63.100 -0.095 0.000 0.775 39 P CB 0.275 31.956 31.700 -0.033 0.000 0.854 40 H N 0.237 119.366 119.070 0.098 0.000 2.690 40 H HA 0.212 4.769 4.556 0.002 0.000 0.289 40 H C 0.238 175.687 175.328 0.203 0.000 1.089 40 H CA -0.244 55.869 56.048 0.108 0.000 1.299 40 H CB -0.150 29.717 29.762 0.176 0.000 1.405 40 H HN 0.520 8.800 8.280 -0.000 0.000 0.463 41 H N 4.746 123.823 119.070 0.011 0.000 2.638 41 H HA 0.269 4.826 4.556 0.002 0.000 0.303 41 H C -1.258 173.907 175.328 -0.272 0.000 1.034 41 H CA -1.170 54.808 56.048 -0.116 0.000 1.225 41 H CB 0.442 30.014 29.762 -0.317 0.000 1.394 41 H HN 0.386 8.666 8.280 -0.000 0.000 0.477 42 L N 4.808 125.823 121.223 -0.347 0.000 2.346 42 L HA 0.337 4.678 4.340 0.002 0.000 0.274 42 L C -0.545 176.195 176.870 -0.217 0.000 1.007 42 L CA -0.519 53.924 54.840 -0.662 0.000 0.818 42 L CB 1.915 43.063 42.059 -1.518 0.000 1.284 42 L HN 0.705 8.935 8.230 -0.000 0.000 0.424 43 D N 2.436 122.796 120.400 -0.067 0.000 2.649 43 D HA 0.464 5.105 4.640 0.002 0.000 0.249 43 D C -0.324 176.071 176.300 0.160 0.000 1.112 43 D CA -0.245 53.842 54.000 0.145 0.000 0.850 43 D CB 2.344 43.299 40.800 0.257 0.000 1.399 43 D HN 0.238 8.608 8.370 -0.000 0.000 0.503 44 I N 2.360 123.076 120.570 0.244 0.000 2.556 44 I HA 0.207 4.378 4.170 0.002 0.000 0.284 44 I C 0.266 176.544 176.117 0.269 0.000 1.114 44 I CA 0.145 61.608 61.300 0.271 0.000 1.418 44 I CB 0.462 38.635 38.000 0.287 0.000 1.394 44 I HN 0.118 8.328 8.210 -0.000 0.000 0.552 45 I N 5.542 126.283 120.570 0.285 0.000 2.582 45 I HA 0.649 4.820 4.170 0.002 0.000 0.292 45 I C -0.302 175.962 176.117 0.244 0.000 1.066 45 I CA -0.518 60.931 61.300 0.248 0.000 1.053 45 I CB 2.055 40.214 38.000 0.266 0.000 1.241 45 I HN 0.620 8.830 8.210 -0.000 0.000 0.421 46 A N 3.467 126.411 122.820 0.207 0.000 2.413 46 A HA 0.969 5.290 4.320 0.002 0.000 0.307 46 A C -0.556 177.086 177.584 0.096 0.000 1.087 46 A CA -0.548 51.626 52.037 0.229 0.000 0.750 46 A CB 1.848 21.119 19.000 0.452 0.000 1.296 46 A HN 0.683 8.833 8.150 -0.000 0.000 0.423 47 T N -0.893 113.683 114.554 0.036 0.000 2.906 47 T HA 0.775 5.126 4.350 0.002 0.000 0.295 47 T C -0.228 174.290 174.700 -0.304 0.000 1.061 47 T CA -0.252 61.727 62.100 -0.201 0.000 1.000 47 T CB 1.420 70.132 68.868 -0.260 0.000 1.103 47 T HN 1.221 9.461 8.240 -0.000 0.000 0.486 48 T N -0.319 113.816 114.554 -0.698 0.000 2.918 48 T HA 0.730 5.081 4.350 0.002 0.000 0.286 48 T C -1.443 172.706 174.700 -0.919 0.000 1.026 48 T CA -0.791 60.946 62.100 -0.607 0.000 1.031 48 T CB 0.958 69.348 68.868 -0.797 0.000 1.046 48 T HN 0.651 8.891 8.240 -0.000 0.000 0.479 49 Y N 0.018 120.249 120.300 -0.114 0.000 2.442 49 Y HA 0.624 5.173 4.550 -0.001 0.000 0.344 49 Y C 0.466 176.347 175.900 -0.033 0.000 0.976 49 Y CA -1.337 56.715 58.100 -0.080 0.000 1.040 49 Y CB 1.825 40.227 38.460 -0.097 0.000 1.228 49 Y HN 1.094 9.374 8.280 -0.000 0.000 0.451 50 A N 1.521 124.392 122.820 0.084 0.000 2.498 50 A HA 0.464 4.785 4.320 0.002 0.000 0.239 50 A C 1.393 179.018 177.584 0.069 0.000 1.068 50 A CA 0.343 52.418 52.037 0.064 0.000 0.766 50 A CB 0.051 19.079 19.000 0.047 0.000 1.003 50 A HN 1.124 9.274 8.150 -0.000 0.000 0.497 51 A N 1.839 124.688 122.820 0.048 0.000 1.927 51 A HA -0.227 4.094 4.320 0.002 0.000 0.220 51 A C 1.567 179.164 177.584 0.022 0.000 1.185 51 A CA 2.248 54.298 52.037 0.022 0.000 0.639 51 A CB -0.697 18.307 19.000 0.007 0.000 0.820 51 A HN 0.956 9.106 8.150 -0.000 0.000 0.451 52 D N -0.775 119.642 120.400 0.028 0.000 2.371 52 D HA 0.266 4.907 4.640 0.002 0.000 0.221 52 D C 0.474 176.798 176.300 0.039 0.000 0.986 52 D CA 0.994 55.010 54.000 0.028 0.000 0.899 52 D CB -0.189 40.625 40.800 0.024 0.000 0.902 52 D HN 0.483 8.853 8.370 -0.000 0.000 0.530 53 A N 0.487 123.339 122.820 0.053 0.000 3.158 53 A HA 0.463 4.784 4.320 0.002 0.000 0.302 53 A C -2.261 175.372 177.584 0.081 0.000 1.162 53 A CA -0.937 51.142 52.037 0.070 0.000 0.824 53 A CB 1.195 20.241 19.000 0.077 0.000 1.322 53 A HN -0.125 8.025 8.150 -0.000 0.000 0.510 54 P HA -0.068 4.352 4.420 -0.000 0.000 0.221 54 P C 0.543 177.591 177.300 -0.420 0.000 1.150 54 P CA 1.509 64.540 63.100 -0.114 0.000 0.800 54 P CB 0.065 31.676 31.700 -0.150 0.000 0.787 55 H N -2.191 116.806 119.070 -0.122 0.000 2.592 55 H HA 0.345 4.900 4.556 -0.002 0.000 0.279 55 H C 1.469 176.761 175.328 -0.061 0.000 1.089 55 H CA -0.140 55.785 56.048 -0.205 0.000 1.150 55 H CB -0.090 29.586 29.762 -0.143 0.000 1.575 55 H HN 0.039 8.319 8.280 -0.000 0.000 0.547 56 G N 0.495 109.375 108.800 0.132 0.000 2.468 56 G HA2 0.085 4.046 3.960 0.002 0.000 0.264 56 G HA3 0.085 4.046 3.960 0.002 0.000 0.264 56 G C 0.050 175.090 174.900 0.234 0.000 1.460 56 G CA -0.799 44.395 45.100 0.157 0.000 1.060 56 G HN 0.250 8.540 8.290 -0.000 0.000 0.543 57 R N 0.515 121.104 120.500 0.150 0.000 2.643 57 R HA 0.182 4.523 4.340 0.002 0.000 0.270 57 R C -2.251 174.074 176.300 0.042 0.000 1.061 57 R CA -1.002 55.159 56.100 0.103 0.000 1.107 57 R CB 0.072 30.395 30.300 0.038 0.000 0.999 57 R HN 0.246 8.516 8.270 -0.000 0.000 0.460 58 P HA -0.073 4.347 4.420 -0.000 0.000 0.267 58 P C 0.525 177.634 177.300 -0.319 0.000 1.200 58 P CA 0.037 62.835 63.100 -0.503 0.000 0.772 58 P CB 0.583 32.060 31.700 -0.371 0.000 0.855 59 V N 1.811 121.473 119.914 -0.420 0.000 2.407 59 V HA -0.053 4.068 4.120 0.002 0.000 0.245 59 V C 0.522 176.565 176.094 -0.086 0.000 1.041 59 V CA 1.639 63.814 62.300 -0.208 0.000 1.040 59 V CB -1.086 30.612 31.823 -0.209 0.000 0.671 59 V HN 0.660 8.850 8.190 -0.000 0.000 0.455 60 Y N -3.874 116.324 120.300 -0.170 0.000 2.689 60 Y HA 0.753 5.305 4.550 0.002 0.000 0.333 60 Y C -1.195 174.623 175.900 -0.136 0.000 1.208 60 Y CA -1.785 56.240 58.100 -0.125 0.000 1.055 60 Y CB 1.086 39.494 38.460 -0.086 0.000 1.304 60 Y HN -0.322 7.958 8.280 -0.000 0.000 0.455 61 V N 2.071 122.077 119.914 0.154 0.000 2.513 61 V HA 0.721 4.842 4.120 0.002 0.000 0.299 61 V C -0.761 175.420 176.094 0.145 0.000 1.035 61 V CA -0.884 61.459 62.300 0.072 0.000 0.889 61 V CB 1.594 33.422 31.823 0.008 0.000 0.988 61 V HN 0.701 8.891 8.190 -0.000 0.000 0.440 62 V N 5.453 125.441 119.914 0.124 0.000 2.540 62 V HA 0.714 4.835 4.120 0.002 0.000 0.302 62 V C -0.248 175.891 176.094 0.076 0.000 1.035 62 V CA -0.314 62.041 62.300 0.090 0.000 0.873 62 V CB 1.416 33.292 31.823 0.088 0.000 0.992 62 V HN 1.094 9.284 8.190 -0.000 0.000 0.428 63 Q N 3.460 123.286 119.800 0.045 0.000 2.832 63 Q HA 0.361 4.702 4.340 0.002 0.000 0.322 63 Q C 0.503 176.537 176.000 0.056 0.000 0.842 63 Q CA -0.782 55.090 55.803 0.115 0.000 0.780 63 Q CB 1.041 29.879 28.738 0.166 0.000 1.411 63 Q HN 0.481 8.751 8.270 -0.000 0.000 0.490 64 F N 0.984 120.923 119.950 -0.019 0.000 2.154 64 F HA -0.115 4.413 4.527 0.002 0.000 0.301 64 F C 1.081 176.757 175.800 -0.206 0.000 1.087 64 F CA 1.890 59.769 58.000 -0.201 0.000 1.274 64 F CB -0.217 38.600 39.000 -0.305 0.000 1.009 64 F HN 0.638 8.938 8.300 -0.000 0.000 0.485 65 D N -0.199 119.570 120.400 -1.052 0.000 2.368 65 D HA 0.128 4.769 4.640 0.002 0.000 0.218 65 D C -0.465 175.607 176.300 -0.379 0.000 1.112 65 D CA -0.176 53.341 54.000 -0.805 0.000 0.834 65 D CB -0.294 39.874 40.800 -1.054 0.000 0.953 65 D HN 0.387 8.757 8.370 -0.000 0.000 0.505 66 K N 0.731 120.976 120.400 -0.258 0.000 2.668 66 K HA 0.346 4.667 4.320 0.002 0.000 0.246 66 K C -0.376 176.154 176.600 -0.117 0.000 0.976 66 K CA -0.547 55.648 56.287 -0.154 0.000 0.902 66 K CB 2.280 34.715 32.500 -0.107 0.000 1.172 66 K HN -0.120 8.130 8.250 -0.000 0.000 0.452 67 R N 0.799 121.225 120.500 -0.123 0.000 2.615 67 R HA 0.154 4.495 4.340 0.002 0.000 0.270 67 R C 0.419 176.608 176.300 -0.186 0.000 1.081 67 R CA -0.346 55.678 56.100 -0.126 0.000 1.154 67 R CB 0.653 30.883 30.300 -0.116 0.000 1.063 67 R HN 0.657 8.927 8.270 -0.000 0.000 0.519 68 S N 1.745 117.314 115.700 -0.218 0.000 2.549 68 S HA 0.056 4.527 4.470 0.002 0.000 0.286 68 S C -1.488 172.827 174.600 -0.475 0.000 1.314 68 S CA -1.112 56.818 58.200 -0.451 0.000 1.062 68 S CB 0.851 63.885 63.200 -0.278 0.000 0.865 68 S HN 0.484 8.794 8.310 -0.000 0.000 0.498 69 P HA 0.010 4.430 4.420 -0.000 0.000 0.233 69 P C 0.200 177.343 177.300 -0.262 0.000 1.167 69 P CA 0.878 63.748 63.100 -0.384 0.000 0.770 69 P CB -0.167 31.316 31.700 -0.361 0.000 0.837 70 D N -2.177 118.056 120.400 -0.278 0.000 2.398 70 D HA 0.178 4.819 4.640 0.002 0.000 0.210 70 D C 1.428 177.669 176.300 -0.099 0.000 1.094 70 D CA 0.311 54.231 54.000 -0.133 0.000 0.839 70 D CB -0.817 39.947 40.800 -0.060 0.000 0.963 70 D HN 0.133 8.503 8.370 -0.000 0.000 0.506 71 G N 0.506 109.228 108.800 -0.130 0.000 2.155 71 G HA2 -0.350 3.611 3.960 0.002 0.000 0.257 71 G HA3 -0.350 3.611 3.960 0.002 0.000 0.257 71 G C 1.108 175.961 174.900 -0.079 0.000 0.983 71 G CA 1.090 46.132 45.100 -0.096 0.000 0.676 71 G HN 0.624 8.914 8.290 -0.000 0.000 0.528 72 T N -2.043 112.468 114.554 -0.071 0.000 3.065 72 T HA 0.573 4.924 4.350 0.002 0.000 0.252 72 T C 0.869 175.513 174.700 -0.092 0.000 1.099 72 T CA 0.713 62.782 62.100 -0.053 0.000 1.063 72 T CB 0.352 69.215 68.868 -0.008 0.000 0.948 72 T HN 0.524 8.764 8.240 -0.000 0.000 0.506 73 I N 1.696 122.185 120.570 -0.135 0.000 2.498 73 I HA 0.476 4.647 4.170 0.002 0.000 0.290 73 I C -0.305 175.690 176.117 -0.203 0.000 1.032 73 I CA -0.975 60.172 61.300 -0.255 0.000 1.073 73 I CB 2.050 39.842 38.000 -0.347 0.000 1.251 73 I HN 0.180 8.390 8.210 -0.000 0.000 0.426 77 R N 0.407 120.918 120.500 0.018 0.000 2.692 77 R HA 0.780 5.121 4.340 0.002 0.000 0.269 77 R C -1.650 174.645 176.300 -0.009 0.000 1.030 77 R CA -0.760 55.280 56.100 -0.100 0.000 0.882 77 R CB 0.691 30.950 30.300 -0.070 0.000 1.250 77 R HN 0.500 8.770 8.270 -0.000 0.000 0.465 78 H N -1.634 117.480 119.070 0.073 0.000 3.042 78 H HA 0.694 5.251 4.556 0.002 0.000 0.346 78 H C -1.688 173.646 175.328 0.009 0.000 1.294 78 H CA -0.881 55.222 56.048 0.092 0.000 1.141 78 H CB 2.039 31.894 29.762 0.155 0.000 1.872 78 H HN 0.748 9.028 8.280 -0.000 0.000 0.541 79 S N 0.097 115.889 115.700 0.154 0.000 2.540 79 S HA 0.379 4.850 4.470 0.002 0.000 0.275 79 S C 0.005 174.572 174.600 -0.055 0.000 1.123 79 S CA -0.804 57.392 58.200 -0.007 0.000 0.907 79 S CB 1.085 64.176 63.200 -0.181 0.000 1.081 79 S HN 0.993 9.303 8.310 -0.000 0.000 0.476 80 R N 1.708 122.038 120.500 -0.285 0.000 2.427 80 R HA 0.248 4.589 4.340 0.002 0.000 0.262 80 R C 0.690 176.844 176.300 -0.243 0.000 0.943 80 R CA 0.557 56.238 56.100 -0.698 0.000 1.081 80 R CB -0.365 29.322 30.300 -1.022 0.000 1.166 80 R HN 0.634 8.904 8.270 -0.000 0.000 0.534 81 T N -5.617 108.939 114.554 0.004 0.000 3.100 81 T HA 0.208 4.559 4.350 0.002 0.000 0.255 81 T C 1.306 176.028 174.700 0.038 0.000 0.893 81 T CA 0.447 62.577 62.100 0.049 0.000 0.882 81 T CB 0.482 69.300 68.868 -0.083 0.000 1.266 81 T HN 0.246 8.486 8.240 -0.000 0.000 0.528 82 G N 1.811 110.340 108.800 -0.452 0.000 2.203 82 G HA2 -0.347 3.614 3.960 0.002 0.000 0.263 82 G HA3 -0.347 3.614 3.960 0.002 0.000 0.263 82 G C 0.627 175.136 174.900 -0.652 0.000 1.012 82 G CA 0.935 45.286 45.100 -1.249 0.000 0.749 82 G HN 0.631 8.921 8.290 -0.000 0.000 0.512 83 Q N 0.126 119.674 119.800 -0.420 0.000 2.084 83 Q HA 0.187 4.528 4.340 0.002 0.000 0.202 83 Q C 2.165 177.891 176.000 -0.457 0.000 0.978 83 Q CA 1.825 57.420 55.803 -0.348 0.000 0.844 83 Q CB -0.613 27.993 28.738 -0.219 0.000 0.898 83 Q HN 0.924 9.194 8.270 -0.000 0.000 0.426 84 G N -1.384 107.184 108.800 -0.386 0.000 2.667 84 G HA2 0.270 4.231 3.960 0.002 0.000 0.250 84 G HA3 0.270 4.231 3.960 0.002 0.000 0.250 84 G C -0.819 173.814 174.900 -0.444 0.000 1.212 84 G CA -0.574 44.338 45.100 -0.313 0.000 0.874 84 G HN 0.177 8.467 8.290 -0.000 0.000 0.561 85 F N -0.060 119.805 119.950 -0.140 0.000 2.399 85 F HA 0.573 5.101 4.527 0.002 0.000 0.328 85 F C 1.211 176.920 175.800 -0.152 0.000 1.084 85 F CA 0.724 58.643 58.000 -0.136 0.000 1.053 85 F CB 1.480 40.422 39.000 -0.097 0.000 1.209 85 F HN 1.038 9.338 8.300 -0.000 0.000 0.502 86 G N 1.026 109.810 108.800 -0.027 0.000 2.569 86 G HA2 -0.285 3.676 3.960 0.002 0.000 0.259 86 G HA3 -0.285 3.676 3.960 0.002 0.000 0.259 86 G C -0.792 173.938 174.900 -0.284 0.000 1.263 86 G CA -0.739 44.228 45.100 -0.223 0.000 0.928 86 G HN 0.445 8.735 8.290 -0.000 0.000 0.572 87 F N 1.327 121.298 119.950 0.035 0.000 2.462 87 F HA 0.384 4.912 4.527 0.002 0.000 0.360 87 F C 1.781 177.576 175.800 -0.008 0.000 1.134 87 F CA 0.168 58.192 58.000 0.039 0.000 1.148 87 F CB 1.017 40.057 39.000 0.067 0.000 1.147 87 F HN 0.630 8.930 8.300 -0.000 0.000 0.550 88 V N -0.392 119.577 119.914 0.091 0.000 3.608 88 V HA 0.217 4.338 4.120 0.002 0.000 0.269 88 V C 0.235 176.349 176.094 0.032 0.000 1.245 88 V CA 0.355 62.617 62.300 -0.064 0.000 1.138 88 V CB -0.416 31.182 31.823 -0.375 0.000 0.841 88 V HN 0.701 8.891 8.190 -0.000 0.000 0.451 89 E N 0.676 120.989 120.200 0.189 0.000 2.343 89 E HA 0.565 4.916 4.350 0.002 0.000 0.278 89 E C -0.928 175.806 176.600 0.223 0.000 0.910 89 E CA -0.489 56.054 56.400 0.239 0.000 0.757 89 E CB 2.188 32.124 29.700 0.393 0.000 1.218 89 E HN 0.637 8.997 8.360 -0.000 0.000 0.435 93 F N 1.695 121.548 119.950 -0.162 0.000 2.444 93 F HA 0.498 5.026 4.527 0.001 0.000 0.342 93 F C 0.769 176.418 175.800 -0.251 0.000 1.121 93 F CA -1.014 56.851 58.000 -0.225 0.000 0.997 93 F CB 1.454 40.229 39.000 -0.375 0.000 1.130 93 F HN 0.304 8.604 8.300 -0.000 0.000 0.454 94 E N 5.054 125.223 120.200 -0.052 0.000 2.206 94 E HA 0.187 4.538 4.350 0.002 0.000 0.244 94 E C 1.085 177.600 176.600 -0.143 0.000 1.055 94 E CA -0.006 56.342 56.400 -0.086 0.000 0.970 94 E CB 0.612 30.278 29.700 -0.057 0.000 1.256 94 E HN 0.772 9.132 8.360 -0.000 0.000 0.456 95 L N 1.175 122.218 121.223 -0.301 0.000 2.043 95 L HA -0.265 4.076 4.340 0.002 0.000 0.212 95 L C 1.925 178.610 176.870 -0.309 0.000 1.075 95 L CA 1.656 56.105 54.840 -0.652 0.000 0.752 95 L CB -0.387 40.992 42.059 -1.135 0.000 0.891 95 L HN 0.329 8.559 8.230 -0.000 0.000 0.432 96 D N 0.042 120.401 120.400 -0.068 0.000 2.351 96 D HA -0.206 4.435 4.640 0.002 0.000 0.216 96 D C 1.835 178.207 176.300 0.120 0.000 0.968 96 D CA 1.021 55.102 54.000 0.135 0.000 0.899 96 D CB -0.212 40.648 40.800 0.101 0.000 0.907 96 D HN 0.345 8.715 8.370 -0.000 0.000 0.514 97 R N -0.430 120.102 120.500 0.054 0.000 2.362 97 R HA 0.308 4.649 4.340 0.002 0.000 0.227 97 R C 0.446 176.793 176.300 0.079 0.000 0.905 97 R CA -0.347 55.786 56.100 0.056 0.000 1.067 97 R CB 0.467 30.778 30.300 0.018 0.000 1.078 97 R HN 0.155 8.425 8.270 -0.000 0.000 0.516 98 L N 1.517 122.807 121.223 0.111 0.000 2.453 98 L HA 0.035 4.376 4.340 0.002 0.000 0.272 98 L C 0.892 177.881 176.870 0.199 0.000 1.182 98 L CA -0.046 54.893 54.840 0.164 0.000 0.858 98 L CB 0.900 43.083 42.059 0.206 0.000 1.120 98 L HN 0.057 8.287 8.230 -0.000 0.000 0.474 99 S N 3.621 119.418 115.700 0.162 0.000 2.571 99 S HA -0.004 4.467 4.470 0.002 0.000 0.298 99 S C -1.410 173.280 174.600 0.149 0.000 1.280 99 S CA -0.829 57.451 58.200 0.133 0.000 1.052 99 S CB 0.652 63.923 63.200 0.118 0.000 0.799 99 S HN 0.430 8.740 8.310 -0.000 0.000 0.501 100 P HA -0.086 4.334 4.420 -0.000 0.000 0.219 100 P C 1.514 178.850 177.300 0.061 0.000 1.146 100 P CA 1.373 64.516 63.100 0.072 0.000 0.808 100 P CB -0.129 31.596 31.700 0.041 0.000 0.779 101 S N -1.543 114.198 115.700 0.068 0.000 2.547 101 S HA -0.034 4.437 4.470 0.002 0.000 0.235 101 S C 0.782 175.429 174.600 0.078 0.000 0.980 101 S CA 0.412 58.648 58.200 0.059 0.000 0.941 101 S CB -1.074 62.159 63.200 0.054 0.000 0.763 101 S HN 0.056 8.366 8.310 -0.000 0.000 0.532 102 I N 1.297 121.942 120.570 0.125 0.000 2.321 102 I HA 0.492 4.663 4.170 0.002 0.000 0.291 102 I C 0.694 176.951 176.117 0.235 0.000 0.998 102 I CA -0.425 60.975 61.300 0.167 0.000 1.227 102 I CB 1.697 39.807 38.000 0.183 0.000 1.368 102 I HN 0.221 8.431 8.210 -0.000 0.000 0.466 103 A N 6.400 129.325 122.820 0.174 0.000 2.508 103 A HA 0.345 4.666 4.320 0.002 0.000 0.250 103 A C 0.584 178.240 177.584 0.119 0.000 1.208 103 A CA -0.081 51.970 52.037 0.023 0.000 0.960 103 A CB 0.404 19.363 19.000 -0.068 0.000 1.099 103 A HN 0.699 8.849 8.150 -0.000 0.000 0.542 104 R N -0.459 120.238 120.500 0.330 0.000 2.584 104 R HA 0.595 4.936 4.340 0.002 0.000 0.276 104 R C -2.320 174.229 176.300 0.415 0.000 1.046 104 R CA -0.211 56.098 56.100 0.348 0.000 0.906 104 R CB 2.032 32.387 30.300 0.092 0.000 1.215 104 R HN -0.001 8.269 8.270 -0.000 0.000 0.449 105 V N 5.590 125.735 119.914 0.386 0.000 2.638 105 V HA 0.552 4.673 4.120 0.002 0.000 0.306 105 V C -0.491 175.741 176.094 0.231 0.000 1.052 105 V CA -0.807 61.670 62.300 0.295 0.000 0.885 105 V CB 1.839 33.781 31.823 0.199 0.000 0.999 105 V HN 0.757 8.947 8.190 -0.000 0.000 0.424 106 I N 4.407 125.111 120.570 0.223 0.000 2.545 106 I HA 0.824 4.995 4.170 0.002 0.000 0.292 106 I C -1.305 174.897 176.117 0.142 0.000 1.040 106 I CA -0.632 60.731 61.300 0.105 0.000 1.068 106 I CB 1.975 39.993 38.000 0.030 0.000 1.251 106 I HN 0.490 8.700 8.210 -0.000 0.000 0.424 107 V N 7.005 126.990 119.914 0.119 0.000 2.680 107 V HA 1.012 5.133 4.120 0.002 0.000 0.309 107 V C -0.158 176.076 176.094 0.233 0.000 1.052 107 V CA 0.288 62.728 62.300 0.234 0.000 0.908 107 V CB 1.560 33.586 31.823 0.339 0.000 1.001 107 V HN 0.990 9.180 8.190 -0.000 0.000 0.431 108 G N 3.735 112.729 108.800 0.322 0.000 2.749 108 G HA2 0.671 4.632 3.960 0.002 0.000 0.300 108 G HA3 0.671 4.632 3.960 0.002 0.000 0.300 108 G C -1.919 173.221 174.900 0.400 0.000 1.352 108 G CA -0.470 44.880 45.100 0.416 0.000 0.789 108 G HN 0.918 9.208 8.290 -0.000 0.000 0.509 109 V N 0.057 120.167 119.914 0.327 0.000 2.638 109 V HA 0.767 4.888 4.120 0.002 0.000 0.306 109 V C -0.032 176.025 176.094 -0.063 0.000 1.052 109 V CA -0.476 61.941 62.300 0.194 0.000 0.885 109 V CB 1.321 33.299 31.823 0.259 0.000 0.999 109 V HN 1.345 9.535 8.190 -0.000 0.000 0.424 110 A N 5.540 128.250 122.820 -0.184 0.000 2.350 110 A HA 0.917 5.238 4.320 0.002 0.000 0.324 110 A C -0.806 176.503 177.584 -0.457 0.000 1.118 110 A CA -0.594 51.189 52.037 -0.424 0.000 0.783 110 A CB 0.977 19.768 19.000 -0.348 0.000 1.236 110 A HN 0.769 8.919 8.150 -0.000 0.000 0.457 111 I N 3.057 123.272 120.570 -0.591 0.000 2.353 111 I HA 0.213 4.384 4.170 0.002 0.000 0.293 111 I C 0.225 176.105 176.117 -0.395 0.000 0.992 111 I CA -0.474 60.498 61.300 -0.547 0.000 1.268 111 I CB 0.879 38.446 38.000 -0.723 0.000 1.387 111 I HN 0.628 8.838 8.210 -0.000 0.000 0.478 112 H N 6.211 125.061 119.070 -0.366 0.000 2.928 112 H HA 0.051 4.608 4.556 0.002 0.000 0.338 112 H C 0.020 175.236 175.328 -0.186 0.000 1.047 112 H CA 0.175 56.064 56.048 -0.265 0.000 1.435 112 H CB 1.267 30.857 29.762 -0.286 0.000 1.428 112 H HN 0.554 8.834 8.280 -0.000 0.000 0.590 113 Q N 1.840 121.600 119.800 -0.066 0.000 2.194 113 Q HA -0.018 4.323 4.340 0.002 0.000 0.214 113 Q C 0.786 176.783 176.000 -0.005 0.000 0.838 113 Q CA 0.079 55.848 55.803 -0.057 0.000 0.972 113 Q CB 0.399 29.098 28.738 -0.065 0.000 1.131 113 Q HN 0.729 8.999 8.270 -0.000 0.000 0.498 114 D N -0.480 119.935 120.400 0.026 0.000 2.348 114 D HA -0.087 4.554 4.640 0.002 0.000 0.216 114 D C 0.515 176.830 176.300 0.024 0.000 0.970 114 D CA 0.424 54.444 54.000 0.034 0.000 0.889 114 D CB -0.004 40.832 40.800 0.060 0.000 0.912 114 D HN 0.012 8.382 8.370 -0.000 0.000 0.524 115 N N 0.491 119.202 118.700 0.018 0.000 2.321 115 N HA 0.345 5.086 4.740 0.002 0.000 0.242 115 N C 0.625 176.137 175.510 0.003 0.000 1.141 115 N CA 0.570 53.624 53.050 0.007 0.000 0.864 115 N CB 1.222 39.711 38.487 0.003 0.000 1.100 115 N HN 0.365 8.745 8.380 -0.000 0.000 0.510 116 G N 0.492 109.298 108.800 0.010 0.000 2.570 116 G HA2 -0.208 3.753 3.960 0.002 0.000 0.686 116 G HA3 -0.208 3.753 3.960 0.002 0.000 0.686 116 G C -0.908 174.008 174.900 0.026 0.000 1.257 116 G CA -1.019 44.095 45.100 0.024 0.000 0.846 116 G HN 0.492 8.782 8.290 -0.000 0.000 0.627 117 H N 1.033 120.080 119.070 -0.038 0.000 3.184 117 H HA 0.455 5.012 4.556 0.001 0.000 0.274 117 H C 0.407 175.694 175.328 -0.069 0.000 0.962 117 H CA 1.379 57.395 56.048 -0.052 0.000 1.441 117 H CB 0.385 30.123 29.762 -0.040 0.000 1.518 117 H HN 0.649 8.929 8.280 -0.000 0.000 0.539 118 K N 4.502 124.597 120.400 -0.507 0.000 2.471 118 K HA 0.296 4.617 4.320 0.002 0.000 0.252 118 K C -0.858 175.407 176.600 -0.558 0.000 0.938 118 K CA -0.607 55.410 56.287 -0.450 0.000 0.796 118 K CB 1.134 33.472 32.500 -0.269 0.000 1.161 118 K HN 0.781 9.031 8.250 -0.000 0.000 0.425 119 T N -0.361 113.901 114.554 -0.487 0.000 2.919 119 T HA 0.364 4.715 4.350 0.002 0.000 0.282 119 T C 1.019 175.474 174.700 -0.408 0.000 1.020 119 T CA -0.635 61.217 62.100 -0.414 0.000 0.994 119 T CB 0.410 69.150 68.868 -0.214 0.000 1.180 119 T HN 0.363 8.603 8.240 -0.000 0.000 0.566 120 F N 0.235 120.044 119.950 -0.235 0.000 2.269 120 F HA 0.059 4.586 4.527 0.001 0.000 0.301 120 F C 2.268 177.989 175.800 -0.133 0.000 1.082 120 F CA 1.248 59.110 58.000 -0.231 0.000 1.360 120 F CB -0.496 38.385 39.000 -0.199 0.000 1.041 120 F HN 0.647 8.947 8.300 -0.000 0.000 0.512 121 D N -0.071 120.367 120.400 0.063 0.000 2.219 121 D HA -0.142 4.499 4.640 0.002 0.000 0.205 121 D C 1.515 177.802 176.300 -0.022 0.000 0.970 121 D CA 1.082 55.104 54.000 0.036 0.000 0.851 121 D CB -0.162 40.661 40.800 0.038 0.000 0.943 121 D HN 0.122 8.492 8.370 -0.000 0.000 0.488 122 D N -0.505 119.837 120.400 -0.098 0.000 2.371 122 D HA -0.020 4.622 4.640 0.002 0.000 0.221 122 D C -0.102 176.080 176.300 -0.196 0.000 0.986 122 D CA 0.351 54.275 54.000 -0.127 0.000 0.899 122 D CB 0.739 41.436 40.800 -0.172 0.000 0.902 122 D HN 0.090 8.460 8.370 -0.000 0.000 0.530 123 V N 1.401 121.185 119.914 -0.217 0.000 2.483 123 V HA 0.184 4.305 4.120 0.002 0.000 0.297 123 V C 0.122 176.195 176.094 -0.034 0.000 1.027 123 V CA -1.010 61.121 62.300 -0.280 0.000 0.855 123 V CB 1.862 33.410 31.823 -0.458 0.000 0.995 123 V HN 0.001 8.191 8.190 -0.000 0.000 0.424 124 S N 2.867 118.595 115.700 0.045 0.000 2.565 124 S HA 0.385 4.856 4.470 0.002 0.000 0.274 124 S C 0.383 175.064 174.600 0.135 0.000 1.309 124 S CA -0.403 57.854 58.200 0.094 0.000 1.043 124 S CB 0.092 63.345 63.200 0.089 0.000 0.939 124 S HN 0.901 9.211 8.310 -0.000 0.000 0.504 125 N N -0.028 118.753 118.700 0.134 0.000 2.740 125 N HA -0.166 4.575 4.740 0.002 0.000 0.248 125 N C -0.375 175.269 175.510 0.223 0.000 1.062 125 N CA 0.932 54.070 53.050 0.147 0.000 0.704 125 N CB -1.665 36.882 38.487 0.100 0.000 0.968 125 N HN 0.990 9.370 8.380 -0.000 0.000 0.547 126 T N -1.755 112.967 114.554 0.280 0.000 2.834 126 T HA 0.553 4.904 4.350 0.002 0.000 0.298 126 T C 0.785 175.783 174.700 0.497 0.000 0.966 126 T CA 0.041 62.384 62.100 0.405 0.000 1.141 126 T CB 1.843 70.935 68.868 0.373 0.000 0.905 126 T HN 0.377 8.617 8.240 -0.000 0.000 0.535 127 G N 0.789 109.916 108.800 0.546 0.000 2.733 127 G HA2 0.590 4.551 3.960 0.002 0.000 0.297 127 G HA3 0.590 4.551 3.960 0.002 0.000 0.297 127 G C -1.727 173.481 174.900 0.513 0.000 1.422 127 G CA -0.725 44.637 45.100 0.436 0.000 0.942 127 G HN 0.930 9.220 8.290 -0.000 0.000 0.510 128 V N 0.830 120.905 119.914 0.268 0.000 2.876 128 V HA 0.817 4.938 4.120 0.002 0.000 0.312 128 V C -1.095 175.057 176.094 0.097 0.000 1.085 128 V CA -0.574 61.860 62.300 0.224 0.000 0.945 128 V CB 2.244 34.160 31.823 0.155 0.000 1.017 128 V HN 0.726 8.916 8.190 -0.000 0.000 0.428 129 V N 5.973 125.889 119.914 0.003 0.000 2.577 129 V HA 0.540 4.661 4.120 0.002 0.000 0.303 129 V C -0.603 175.437 176.094 -0.090 0.000 1.042 129 V CA -0.605 61.653 62.300 -0.070 0.000 0.872 129 V CB 2.025 33.764 31.823 -0.140 0.000 0.998 129 V HN 0.649 8.839 8.190 -0.000 0.000 0.423 130 V N 3.825 123.698 119.914 -0.067 0.000 2.398 130 V HA 0.930 5.051 4.120 0.002 0.000 0.286 130 V C 0.273 176.281 176.094 -0.142 0.000 1.026 130 V CA -0.165 62.097 62.300 -0.063 0.000 0.868 130 V CB 1.418 33.223 31.823 -0.030 0.000 0.982 130 V HN 1.075 9.265 8.190 -0.000 0.000 0.443 131 A N 3.621 126.369 122.820 -0.121 0.000 2.556 131 A HA 0.773 5.094 4.320 0.002 0.000 0.294 131 A C -0.798 176.709 177.584 -0.127 0.000 1.091 131 A CA -0.649 51.304 52.037 -0.140 0.000 0.704 131 A CB 1.753 20.678 19.000 -0.126 0.000 1.300 131 A HN 0.756 8.906 8.150 -0.000 0.000 0.406 132 E N 1.165 121.294 120.200 -0.117 0.000 2.063 132 E HA 0.460 4.811 4.350 0.002 0.000 0.265 132 E C 0.997 177.538 176.600 -0.098 0.000 0.919 132 E CA 0.524 56.866 56.400 -0.097 0.000 0.756 132 E CB 0.400 30.061 29.700 -0.064 0.000 1.120 132 E HN 1.628 9.988 8.360 -0.000 0.000 0.414 133 G N 3.912 112.620 108.800 -0.154 0.000 2.629 133 G HA2 -0.396 3.565 3.960 0.002 0.000 0.313 133 G HA3 -0.396 3.565 3.960 0.002 0.000 0.313 133 G C 0.351 175.041 174.900 -0.350 0.000 1.217 133 G CA 0.800 45.737 45.100 -0.272 0.000 0.994 133 G HN 0.676 8.966 8.290 -0.000 0.000 0.549 134 Y N 1.644 121.933 120.300 -0.018 0.000 2.529 134 Y HA 0.315 4.866 4.550 0.002 0.000 0.290 134 Y C 2.044 177.933 175.900 -0.020 0.000 1.177 134 Y CA 0.843 58.934 58.100 -0.014 0.000 1.305 134 Y CB 0.201 38.658 38.460 -0.005 0.000 1.047 134 Y HN 0.320 8.600 8.280 -0.000 0.000 0.522 135 R N 2.165 122.703 120.500 0.064 0.000 2.205 135 R HA 0.073 4.414 4.340 0.002 0.000 0.342 135 R C -0.066 176.212 176.300 -0.036 0.000 1.058 135 R CA -0.203 55.910 56.100 0.021 0.000 0.904 135 R CB 0.248 30.552 30.300 0.007 0.000 1.089 135 R HN 0.172 8.442 8.270 -0.000 0.000 0.471 136 E N 4.620 124.804 120.200 -0.026 0.000 2.366 136 E HA -0.051 4.300 4.350 0.002 0.000 0.266 136 E C 0.175 176.697 176.600 -0.130 0.000 1.015 136 E CA 0.095 56.456 56.400 -0.064 0.000 0.906 136 E CB 0.756 30.442 29.700 -0.022 0.000 0.979 136 E HN 0.677 9.037 8.360 -0.000 0.000 0.443 137 L N 4.193 125.268 121.223 -0.246 0.000 2.286 137 L HA 0.190 4.531 4.340 0.002 0.000 0.203 137 L C 0.346 177.013 176.870 -0.338 0.000 1.068 137 L CA 0.178 54.715 54.840 -0.504 0.000 0.811 137 L CB 0.256 41.675 42.059 -1.066 0.000 0.989 137 L HN 0.433 8.663 8.230 -0.000 0.000 0.467 138 L N -0.888 120.219 121.223 -0.194 0.000 2.513 138 L HA 0.492 4.833 4.340 0.002 0.000 0.261 138 L C -1.262 175.587 176.870 -0.035 0.000 0.945 138 L CA 0.080 54.902 54.840 -0.030 0.000 0.848 138 L CB 2.317 44.427 42.059 0.085 0.000 1.334 138 L HN -0.227 8.003 8.230 -0.000 0.000 0.407 139 T N 2.998 117.542 114.554 -0.017 0.000 2.824 139 T HA 0.649 5.000 4.350 0.002 0.000 0.282 139 T C -1.534 173.131 174.700 -0.058 0.000 0.993 139 T CA -0.314 61.779 62.100 -0.012 0.000 0.967 139 T CB 1.437 70.321 68.868 0.026 0.000 0.960 139 T HN 0.683 8.923 8.240 -0.000 0.000 0.441 140 D N 0.366 120.690 120.400 -0.127 0.000 2.753 140 D HA 0.562 5.203 4.640 0.002 0.000 0.224 140 D C 0.509 176.630 176.300 -0.299 0.000 1.213 140 D CA -0.453 53.396 54.000 -0.252 0.000 0.833 140 D CB 1.442 41.980 40.800 -0.438 0.000 1.607 140 D HN 0.607 8.977 8.370 -0.000 0.000 0.463 141 G N 1.334 110.020 108.800 -0.191 0.000 3.393 141 G HA2 0.179 4.140 3.960 0.002 0.000 0.255 141 G HA3 0.179 4.140 3.960 0.002 0.000 0.255 141 G C 0.139 175.101 174.900 0.104 0.000 1.097 141 G CA -0.366 44.729 45.100 -0.007 0.000 0.780 141 G HN 0.573 8.863 8.290 -0.000 0.000 0.540 142 F N -0.428 119.454 119.950 -0.113 0.000 2.988 142 F HA -0.247 4.281 4.527 0.001 0.000 0.287 142 F C 1.459 177.179 175.800 -0.133 0.000 0.781 142 F CA 0.829 58.674 58.000 -0.258 0.000 1.221 142 F CB -1.772 36.878 39.000 -0.584 0.000 1.392 142 F HN 0.258 8.558 8.300 -0.000 0.000 0.425 143 E N 0.194 120.422 120.200 0.047 0.000 2.110 143 E HA -0.134 4.217 4.350 0.002 0.000 0.193 143 E C 1.995 178.615 176.600 0.033 0.000 0.988 143 E CA 1.465 57.895 56.400 0.050 0.000 0.804 143 E CB -0.152 29.566 29.700 0.030 0.000 0.745 143 E HN 0.456 8.816 8.360 -0.000 0.000 0.458 144 R N 0.121 120.623 120.500 0.003 0.000 2.235 144 R HA -0.021 4.320 4.340 0.002 0.000 0.213 144 R C 0.870 177.180 176.300 0.016 0.000 1.059 144 R CA 1.080 57.180 56.100 0.001 0.000 0.997 144 R CB 0.255 30.542 30.300 -0.021 0.000 0.884 144 R HN 0.169 8.439 8.270 -0.000 0.000 0.462 145 V N -4.272 115.660 119.914 0.029 0.000 2.838 145 V HA 0.455 4.576 4.120 0.002 0.000 0.363 145 V C 1.088 177.258 176.094 0.126 0.000 1.324 145 V CA 0.010 62.344 62.300 0.057 0.000 1.220 145 V CB 0.554 32.397 31.823 0.032 0.000 1.328 145 V HN 0.056 8.246 8.190 -0.000 0.000 0.595 146 A N 1.619 124.507 122.820 0.114 0.000 1.948 146 A HA 0.001 4.322 4.320 0.002 0.000 0.220 146 A C 2.135 179.797 177.584 0.130 0.000 1.177 146 A CA 2.235 54.355 52.037 0.138 0.000 0.636 146 A CB -0.878 18.176 19.000 0.090 0.000 0.815 146 A HN 1.023 9.173 8.150 -0.000 0.000 0.449 147 G N -1.254 107.609 108.800 0.105 0.000 2.920 147 G HA2 0.389 4.350 3.960 0.002 0.000 0.208 147 G HA3 0.389 4.350 3.960 0.002 0.000 0.208 147 G C 0.556 175.520 174.900 0.106 0.000 1.159 147 G CA 0.654 45.810 45.100 0.093 0.000 0.784 147 G HN 0.813 9.103 8.290 -0.000 0.000 0.535 148 A N -0.079 122.837 122.820 0.160 0.000 2.302 148 A HA 0.560 4.881 4.320 0.002 0.000 0.285 148 A C 1.526 179.137 177.584 0.044 0.000 1.105 148 A CA 0.433 52.573 52.037 0.172 0.000 0.816 148 A CB 0.731 19.891 19.000 0.266 0.000 1.067 148 A HN 0.305 8.455 8.150 -0.000 0.000 0.489 149 T N -1.556 112.968 114.554 -0.051 0.000 3.054 149 T HA 0.501 4.852 4.350 0.002 0.000 0.259 149 T C 0.534 174.996 174.700 -0.398 0.000 1.092 149 T CA 0.846 62.778 62.100 -0.280 0.000 1.121 149 T CB -0.137 68.626 68.868 -0.174 0.000 0.912 149 T HN 1.729 9.969 8.240 -0.000 0.000 0.489 150 A N 0.047 122.758 122.820 -0.183 0.000 2.606 150 A HA 0.886 5.207 4.320 0.002 0.000 0.293 150 A C -1.411 176.145 177.584 -0.048 0.000 1.082 150 A CA -0.635 51.151 52.037 -0.418 0.000 0.685 150 A CB 1.267 19.555 19.000 -1.186 0.000 1.284 150 A HN 1.052 9.202 8.150 -0.000 0.000 0.408 151 A N 0.446 123.202 122.820 -0.107 0.000 2.517 151 A HA 0.786 5.107 4.320 0.002 0.000 0.297 151 A C -0.115 177.713 177.584 0.407 0.000 1.050 151 A CA 0.162 52.360 52.037 0.269 0.000 0.694 151 A CB 0.724 19.826 19.000 0.171 0.000 1.277 151 A HN 2.077 10.227 8.150 -0.000 0.000 0.400 152 T N -0.339 114.539 114.554 0.540 0.000 2.899 152 T HA 0.465 4.816 4.350 0.002 0.000 0.295 152 T C 0.994 175.841 174.700 0.245 0.000 1.033 152 T CA 0.292 62.624 62.100 0.387 0.000 1.084 152 T CB 1.181 70.231 68.868 0.303 0.000 0.979 152 T HN 1.800 10.040 8.240 -0.000 0.000 0.532 153 V N -1.764 118.252 119.914 0.168 0.000 3.371 153 V HA 0.759 4.880 4.120 0.002 0.000 0.246 153 V C 0.413 176.513 176.094 0.010 0.000 1.303 153 V CA 0.353 62.700 62.300 0.078 0.000 1.156 153 V CB -0.492 31.377 31.823 0.076 0.000 0.929 153 V HN 1.300 9.490 8.190 -0.000 0.000 0.459 154 A N 0.137 122.932 122.820 -0.043 0.000 2.574 154 A HA 0.768 5.089 4.320 0.002 0.000 0.297 154 A C -1.111 176.215 177.584 -0.430 0.000 1.062 154 A CA -0.370 51.528 52.037 -0.231 0.000 0.686 154 A CB 1.783 20.696 19.000 -0.144 0.000 1.285 154 A HN 0.410 8.560 8.150 -0.000 0.000 0.403 155 E N 1.405 121.245 120.200 -0.599 0.000 2.210 155 E HA 0.655 5.006 4.350 0.002 0.000 0.266 155 E C -1.836 174.378 176.600 -0.643 0.000 0.883 155 E CA -0.437 55.672 56.400 -0.485 0.000 0.761 155 E CB 0.982 30.515 29.700 -0.278 0.000 1.156 155 E HN 0.438 8.798 8.360 -0.000 0.000 0.412 156 F N 1.977 121.958 119.950 0.052 0.000 2.458 156 F HA 0.412 4.939 4.527 0.000 0.000 0.336 156 F C 0.372 176.400 175.800 0.381 0.000 1.114 156 F CA -0.558 57.562 58.000 0.199 0.000 0.987 156 F CB 2.087 41.132 39.000 0.074 0.000 1.130 156 F HN 0.279 8.579 8.300 -0.000 0.000 0.458 157 T N -0.220 114.630 114.554 0.492 0.000 2.903 157 T HA 0.615 4.966 4.350 0.002 0.000 0.299 157 T C -0.588 174.048 174.700 -0.107 0.000 1.093 157 T CA -1.305 60.909 62.100 0.190 0.000 1.002 157 T CB 1.710 70.597 68.868 0.032 0.000 1.127 157 T HN 0.547 8.787 8.240 -0.000 0.000 0.488 158 R N 1.851 122.031 120.500 -0.533 0.000 2.441 158 R HA 0.392 4.733 4.340 0.002 0.000 0.284 158 R C 0.347 176.469 176.300 -0.297 0.000 1.070 158 R CA -0.837 54.866 56.100 -0.661 0.000 1.047 158 R CB 0.428 30.245 30.300 -0.806 0.000 1.016 158 R HN 0.556 8.826 8.270 -0.000 0.000 0.477 159 N N 0.677 119.239 118.700 -0.231 0.000 2.235 159 N HA -0.025 4.716 4.740 0.002 0.000 0.231 159 N C 1.033 176.469 175.510 -0.123 0.000 1.330 159 N CA 0.362 53.334 53.050 -0.130 0.000 0.898 159 N CB 0.360 38.795 38.487 -0.086 0.000 1.151 159 N HN 0.686 9.066 8.380 -0.000 0.000 0.472 160 A N 0.084 122.857 122.820 -0.079 0.000 1.902 160 A HA -0.161 4.160 4.320 0.002 0.000 0.217 160 A C 2.030 179.574 177.584 -0.065 0.000 1.181 160 A CA 2.278 54.276 52.037 -0.064 0.000 0.623 160 A CB -0.966 18.009 19.000 -0.042 0.000 0.818 160 A HN 0.688 8.838 8.150 -0.000 0.000 0.443 161 S N -1.726 113.939 115.700 -0.060 0.000 2.561 161 S HA 0.328 4.799 4.470 0.002 0.000 0.225 161 S C 1.440 175.997 174.600 -0.073 0.000 0.977 161 S CA 1.249 59.419 58.200 -0.050 0.000 0.926 161 S CB -0.322 62.860 63.200 -0.030 0.000 0.769 161 S HN 1.992 10.302 8.310 -0.000 0.000 0.533 162 G N 0.276 109.001 108.800 -0.125 0.000 2.194 162 G HA2 -0.099 3.862 3.960 0.002 0.000 0.236 162 G HA3 -0.099 3.862 3.960 0.002 0.000 0.236 162 G C 0.256 174.997 174.900 -0.266 0.000 0.987 162 G CA -0.065 44.917 45.100 -0.197 0.000 0.635 162 G HN 1.340 9.630 8.290 -0.000 0.000 0.520 163 A N -0.159 122.567 122.820 -0.157 0.000 2.440 163 A HA 0.520 4.841 4.320 0.002 0.000 0.251 163 A C 0.241 177.737 177.584 -0.145 0.000 1.089 163 A CA 0.030 52.015 52.037 -0.086 0.000 0.779 163 A CB 0.118 19.125 19.000 0.011 0.000 1.022 163 A HN 0.629 8.779 8.150 -0.000 0.000 0.492 164 W N 1.363 122.694 121.300 0.051 0.000 2.253 164 W HA 0.431 5.094 4.660 0.006 0.000 0.322 164 W C 0.536 177.124 176.519 0.116 0.000 1.342 164 W CA 0.287 57.681 57.345 0.081 0.000 1.218 164 W CB 0.557 30.053 29.460 0.060 0.000 1.205 164 W HN 0.651 8.831 8.180 -0.000 0.000 0.551 165 E N 2.307 122.734 120.200 0.378 0.000 2.277 165 E HA 0.416 4.767 4.350 0.002 0.000 0.266 165 E C -1.429 175.406 176.600 0.392 0.000 0.901 165 E CA -1.324 55.261 56.400 0.308 0.000 0.782 165 E CB 2.133 31.925 29.700 0.153 0.000 1.228 165 E HN 0.302 8.662 8.360 -0.000 0.000 0.424 166 F N 1.575 121.635 119.950 0.183 0.000 2.425 166 F HA 0.580 5.108 4.527 0.002 0.000 0.331 166 F C -0.643 175.133 175.800 -0.041 0.000 1.085 166 F CA -0.482 57.558 58.000 0.066 0.000 1.028 166 F CB 0.996 40.068 39.000 0.121 0.000 1.177 166 F HN 0.245 8.545 8.300 -0.000 0.000 0.487 167 R N 3.786 123.608 120.500 -1.130 0.000 2.621 167 R HA 0.173 4.514 4.340 0.002 0.000 0.284 167 R C -1.184 174.297 176.300 -1.365 0.000 0.998 167 R CA -0.990 54.433 56.100 -1.129 0.000 0.895 167 R CB 2.004 32.011 30.300 -0.487 0.000 1.195 167 R HN 0.774 9.044 8.270 -0.000 0.000 0.450 168 E N 1.569 121.129 120.200 -1.067 0.000 2.415 168 E HA 0.139 4.490 4.350 0.002 0.000 0.263 168 E C -0.848 175.575 176.600 -0.295 0.000 0.995 168 E CA 0.232 56.356 56.400 -0.461 0.000 0.915 168 E CB 0.725 30.330 29.700 -0.159 0.000 0.951 168 E HN 0.656 9.016 8.360 -0.000 0.000 0.449 169 A N 5.109 127.817 122.820 -0.187 0.000 3.410 169 A HA 0.238 4.559 4.320 0.002 0.000 0.276 169 A C -0.881 176.696 177.584 -0.011 0.000 0.995 169 A CA -0.557 51.418 52.037 -0.103 0.000 0.934 169 A CB 0.459 19.388 19.000 -0.117 0.000 1.191 169 A HN 0.345 8.495 8.150 -0.000 0.000 0.511 170 V N 1.744 121.648 119.914 -0.017 0.000 2.405 170 V HA 0.463 4.584 4.120 0.002 0.000 0.264 170 V C 0.518 176.639 176.094 0.046 0.000 1.048 170 V CA 0.149 62.457 62.300 0.013 0.000 0.966 170 V CB 0.391 32.185 31.823 -0.048 0.000 1.015 170 V HN 0.700 8.890 8.190 -0.000 0.000 0.477 171 R N 3.600 124.181 120.500 0.136 0.000 2.564 171 R HA 0.599 4.940 4.340 0.002 0.000 0.284 171 R C -0.048 176.380 176.300 0.214 0.000 1.031 171 R CA -0.463 55.707 56.100 0.116 0.000 0.904 171 R CB 1.985 32.356 30.300 0.119 0.000 1.199 171 R HN 0.780 9.050 8.270 -0.000 0.000 0.443 172 G N 2.889 111.729 108.800 0.065 0.000 2.448 172 G HA2 0.518 4.479 3.960 0.002 0.000 0.285 172 G HA3 0.518 4.479 3.960 0.002 0.000 0.285 172 G C -1.073 173.825 174.900 -0.002 0.000 1.176 172 G CA -0.264 44.922 45.100 0.143 0.000 0.852 172 G HN 0.397 8.687 8.290 -0.000 0.000 0.530 173 F N -1.264 118.747 119.950 0.101 0.000 2.675 173 F HA 0.386 4.914 4.527 0.000 0.000 0.324 173 F C 0.328 176.162 175.800 0.056 0.000 1.106 173 F CA -0.903 57.162 58.000 0.109 0.000 0.970 173 F CB 2.639 41.766 39.000 0.212 0.000 1.385 173 F HN 0.341 8.641 8.300 -0.000 0.000 0.489 174 D N -0.249 120.310 120.400 0.266 0.000 2.469 174 D HA 0.084 4.725 4.640 0.002 0.000 0.215 174 D C -0.064 176.315 176.300 0.131 0.000 1.154 174 D CA 0.342 54.437 54.000 0.158 0.000 0.832 174 D CB 0.615 41.484 40.800 0.115 0.000 1.008 174 D HN 0.365 8.735 8.370 -0.000 0.000 0.506 175 S N 0.927 116.721 115.700 0.156 0.000 2.672 175 S HA 0.375 4.846 4.470 0.002 0.000 0.276 175 S C 0.033 174.642 174.600 0.015 0.000 1.207 175 S CA -0.875 57.392 58.200 0.112 0.000 1.002 175 S CB 1.959 65.272 63.200 0.189 0.000 0.998 175 S HN 0.032 8.342 8.310 -0.000 0.000 0.542 176 D N -0.118 120.278 120.400 -0.006 0.000 2.377 176 D HA 0.292 4.933 4.640 0.002 0.000 0.245 176 D C -2.023 174.225 176.300 -0.087 0.000 1.196 176 D CA -1.911 52.035 54.000 -0.089 0.000 0.962 176 D CB -0.604 40.147 40.800 -0.082 0.000 1.127 176 D HN 0.187 8.557 8.370 -0.000 0.000 0.471 177 P HA -0.161 4.259 4.420 -0.000 0.000 0.216 177 P C 1.519 178.823 177.300 0.006 0.000 1.153 177 P CA 0.997 64.009 63.100 -0.147 0.000 0.858 177 P CB 0.138 31.586 31.700 -0.420 0.000 0.789 178 V N -0.841 119.055 119.914 -0.029 0.000 2.307 178 V HA -0.188 3.933 4.120 0.002 0.000 0.245 178 V C 2.381 178.487 176.094 0.019 0.000 1.045 178 V CA 1.401 63.701 62.300 0.000 0.000 1.024 178 V CB -1.240 30.579 31.823 -0.006 0.000 0.651 178 V HN 0.041 8.231 8.190 -0.000 0.000 0.449 179 L N -0.284 120.959 121.223 0.034 0.000 2.046 179 L HA -0.151 4.190 4.340 0.002 0.000 0.208 179 L C 2.194 179.110 176.870 0.077 0.000 1.077 179 L CA 1.945 56.816 54.840 0.052 0.000 0.747 179 L CB -0.906 41.190 42.059 0.062 0.000 0.896 179 L HN 0.359 8.589 8.230 -0.000 0.000 0.432 180 F N 0.555 120.457 119.950 -0.080 0.000 2.120 180 F HA -0.266 4.264 4.527 0.004 0.000 0.300 180 F C 2.279 177.981 175.800 -0.164 0.000 1.095 180 F CA 1.595 59.497 58.000 -0.162 0.000 1.249 180 F CB -0.862 38.025 39.000 -0.189 0.000 0.995 180 F HN 0.148 8.448 8.300 -0.000 0.000 0.480 181 A N -0.335 122.368 122.820 -0.195 0.000 1.933 181 A HA -0.205 4.116 4.320 0.002 0.000 0.218 181 A C 2.248 179.707 177.584 -0.209 0.000 1.175 181 A CA 2.356 54.221 52.037 -0.286 0.000 0.628 181 A CB -1.662 17.276 19.000 -0.102 0.000 0.814 181 A HN 0.561 8.711 8.150 -0.000 0.000 0.444 182 T N -0.923 113.566 114.554 -0.108 0.000 2.962 182 T HA -0.038 4.313 4.350 0.002 0.000 0.270 182 T C 0.708 175.391 174.700 -0.028 0.000 1.088 182 T CA 1.044 63.117 62.100 -0.044 0.000 1.127 182 T CB -0.409 68.456 68.868 -0.004 0.000 0.883 182 T HN 0.790 9.030 8.240 -0.000 0.000 0.493 186 S N 0.779 116.497 115.700 0.030 0.000 2.576 186 S HA 0.640 5.111 4.470 0.002 0.000 0.276 186 S C 0.802 175.463 174.600 0.103 0.000 1.339 186 S CA 0.277 58.525 58.200 0.080 0.000 1.039 186 S CB 1.756 65.010 63.200 0.090 0.000 0.902 186 S HN 1.529 9.839 8.310 -0.000 0.000 0.516 187 A N 3.644 126.466 122.820 0.004 0.000 2.561 187 A HA 0.400 4.721 4.320 0.002 0.000 0.251 187 A C -1.590 175.946 177.584 -0.080 0.000 1.062 187 A CA -0.778 51.144 52.037 -0.192 0.000 0.761 187 A CB -1.266 17.518 19.000 -0.359 0.000 0.986 187 A HN 0.767 8.917 8.150 -0.000 0.000 0.510 188 P HA 0.224 4.644 4.420 -0.000 0.000 0.274 188 P C -0.001 177.255 177.300 -0.073 0.000 1.260 188 P CA -0.445 62.624 63.100 -0.053 0.000 0.793 188 P CB 0.446 32.120 31.700 -0.044 0.000 1.048 189 R N 1.286 121.745 120.500 -0.068 0.000 2.308 189 R HA 0.278 4.619 4.340 0.002 0.000 0.305 189 R C -1.814 174.450 176.300 -0.061 0.000 1.053 189 R CA -1.398 54.664 56.100 -0.063 0.000 0.957 189 R CB -0.015 30.251 30.300 -0.056 0.000 1.022 189 R HN 0.475 8.745 8.270 -0.000 0.000 0.461 190 P HA 0.160 4.580 4.420 -0.000 0.000 0.263 190 P C -0.202 177.071 177.300 -0.045 0.000 1.195 190 P CA 0.113 63.181 63.100 -0.053 0.000 0.762 190 P CB 0.936 32.606 31.700 -0.051 0.000 0.799 191 G N 0.000 108.774 108.800 -0.043 0.000 5.446 191 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 191 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 191 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 191 G HN 0.000 8.290 8.290 -0.000 0.000 0.925