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 2dmg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSPL GQIQLTIRHS SQRNKLIVVV HACRNLIAFS EDGSDPYVRM DATA SEQUENCE YLLPDKRRSG RRKTHVSKKT LNPVFDQSFD FSVSLPEVQR RTLDVAVKNS DATA SEQUENCE GGFLSKDKGL LGKVLVALAS EELAKGWTQW YDLTEDSGPS SG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 1.406 117.105 115.700 -0.002 0.000 2.521 2 S HA 0.224 4.693 4.470 -0.002 0.000 0.295 2 S C 0.074 174.673 174.600 -0.002 0.000 1.098 2 S CA -0.521 57.678 58.200 -0.002 0.000 0.999 2 S CB 2.408 65.606 63.200 -0.002 0.000 1.034 2 S HN -0.170 8.139 8.310 -0.002 0.000 0.483 3 S N 4.124 119.822 115.700 -0.003 0.000 2.498 3 S HA 0.103 4.571 4.470 -0.003 0.000 0.281 3 S C 0.141 174.739 174.600 -0.004 0.000 1.265 3 S CA 0.561 58.759 58.200 -0.003 0.000 1.071 3 S CB 0.237 63.435 63.200 -0.004 0.000 0.894 3 S HN 0.125 8.433 8.310 -0.003 0.000 0.491 4 G N 3.737 112.535 108.800 -0.004 0.000 3.100 4 G HA2 0.047 4.003 3.960 -0.006 0.000 0.174 4 G HA3 0.047 4.004 3.960 -0.005 0.000 0.174 4 G C -1.292 173.605 174.900 -0.006 0.000 1.136 4 G CA -0.011 45.086 45.100 -0.005 0.000 0.881 4 G HN 0.315 8.603 8.290 -0.004 0.000 0.616 5 S N 2.126 117.822 115.700 -0.006 0.000 2.559 5 S HA -0.022 4.443 4.470 -0.009 0.000 0.282 5 S C -0.187 174.410 174.600 -0.005 0.000 1.336 5 S CA 0.675 58.871 58.200 -0.007 0.000 1.037 5 S CB 0.612 63.808 63.200 -0.006 0.000 0.853 5 S HN -0.060 8.246 8.310 -0.006 0.000 0.523 6 S N 3.354 119.050 115.700 -0.007 0.000 2.622 6 S HA 0.187 4.655 4.470 -0.005 0.000 0.283 6 S C -0.273 174.323 174.600 -0.007 0.000 1.197 6 S CA -0.329 57.867 58.200 -0.007 0.000 1.146 6 S CB 0.152 63.347 63.200 -0.008 0.000 1.007 6 S HN 0.115 8.420 8.310 -0.009 0.000 0.478 7 G N 5.114 113.912 108.800 -0.004 0.000 2.337 7 G HA2 -0.086 3.873 3.960 -0.003 0.000 0.197 7 G HA3 -0.086 3.869 3.960 -0.010 0.000 0.197 7 G C -1.252 173.649 174.900 0.002 0.000 1.238 7 G CA -0.550 44.548 45.100 -0.004 0.000 1.119 7 G HN 0.090 8.380 8.290 -0.001 0.000 0.514 8 S N 2.323 118.023 115.700 0.001 0.000 2.328 8 S HA 0.450 4.930 4.470 0.016 0.000 0.204 8 S C -1.106 173.498 174.600 0.007 0.000 1.475 8 S CA -2.686 55.521 58.200 0.012 0.000 1.148 8 S CB 0.895 64.110 63.200 0.025 0.000 1.077 8 S HN 0.179 8.485 8.310 -0.007 0.000 0.479 9 P HA -0.119 4.298 4.420 -0.006 0.000 0.219 9 P C 0.731 178.035 177.300 0.007 0.000 1.150 9 P CA 0.884 63.984 63.100 -0.001 0.000 0.814 9 P CB 0.666 32.362 31.700 -0.007 0.000 0.787 10 L N -3.565 117.668 121.223 0.016 0.000 2.017 10 L HA -0.160 4.191 4.340 0.019 0.000 0.208 10 L C 0.458 177.352 176.870 0.040 0.000 1.073 10 L CA 1.614 56.469 54.840 0.025 0.000 0.745 10 L CB 0.086 42.162 42.059 0.029 0.000 0.894 10 L HN -0.008 8.209 8.230 0.015 0.022 0.432 11 G N -8.324 100.506 108.800 0.049 0.000 2.353 11 G HA2 -0.174 3.879 3.960 0.052 0.000 0.424 11 G HA3 -0.174 3.854 3.960 0.079 -0.021 0.424 11 G C -2.687 172.280 174.900 0.112 0.000 1.320 11 G CA -0.891 44.252 45.100 0.071 0.000 0.995 11 G HN -0.774 7.542 8.290 0.044 0.000 0.580 12 Q N -2.203 117.698 119.800 0.169 0.000 2.892 12 Q HA 0.586 5.188 4.340 0.245 -0.115 0.307 12 Q C -1.455 174.787 176.000 0.404 0.000 1.039 12 Q CA -1.727 54.247 55.803 0.285 0.000 0.792 12 Q CB 4.730 33.650 28.738 0.303 0.000 1.504 12 Q HN -0.102 8.264 8.270 0.160 0.000 0.487 13 I N -1.997 118.868 120.570 0.491 0.000 2.771 13 I HA 0.126 4.479 4.170 0.305 0.000 0.291 13 I C -3.072 172.951 176.117 -0.156 0.000 1.527 13 I CA -0.262 61.185 61.300 0.245 0.000 1.024 13 I CB 3.984 42.091 38.000 0.179 0.000 1.388 13 I HN -0.250 8.277 8.210 0.528 0.000 0.447 14 Q N 7.843 127.223 119.800 -0.700 0.000 2.325 14 Q HA 0.656 4.701 4.340 -0.850 -0.215 0.262 14 Q C -1.928 173.892 176.000 -0.300 0.000 0.968 14 Q CA -1.493 53.773 55.803 -0.894 0.000 0.877 14 Q CB 2.544 30.274 28.738 -1.680 0.000 1.253 14 Q HN -0.118 7.778 8.270 -0.624 0.000 0.448 15 L N 6.858 127.943 121.223 -0.229 0.000 2.406 15 L HA 0.750 5.252 4.340 -0.080 -0.211 0.272 15 L C -0.472 176.325 176.870 -0.122 0.000 0.980 15 L CA -1.611 53.183 54.840 -0.077 0.000 0.831 15 L CB 2.674 44.770 42.059 0.062 0.000 1.253 15 L HN -0.355 7.628 8.230 -0.411 0.000 0.406 16 T N 6.108 120.582 114.554 -0.133 0.000 2.739 16 T HA 0.230 4.617 4.350 -0.270 -0.199 0.298 16 T C -0.179 174.355 174.700 -0.276 0.000 0.929 16 T CA 0.726 62.709 62.100 -0.195 0.000 1.014 16 T CB 0.036 68.861 68.868 -0.072 0.000 0.914 16 T HN -0.009 8.134 8.240 -0.161 0.000 0.509 17 I N 8.439 128.690 120.570 -0.531 0.000 2.331 17 I HA 0.373 4.557 4.170 -0.263 -0.171 0.292 17 I C -1.589 174.200 176.117 -0.547 0.000 0.998 17 I CA -0.700 60.291 61.300 -0.515 0.000 1.267 17 I CB 1.228 38.870 38.000 -0.597 0.000 1.386 17 I HN -0.187 7.543 8.210 -0.799 0.000 0.476 18 R N 7.255 127.616 120.500 -0.232 0.000 2.605 18 R HA 0.368 4.808 4.340 -0.111 -0.167 0.291 18 R C -2.686 173.621 176.300 0.012 0.000 1.226 18 R CA -0.689 55.347 56.100 -0.106 0.000 0.981 18 R CB 3.074 33.326 30.300 -0.080 0.000 1.215 18 R HN 0.219 8.402 8.270 -0.145 0.000 0.428 19 H N 8.761 127.819 119.070 -0.020 0.000 2.556 19 H HA 0.723 5.466 4.556 0.017 -0.177 0.310 19 H C -0.900 174.444 175.328 0.027 0.000 1.057 19 H CA -1.015 55.043 56.048 0.016 0.000 1.264 19 H CB 1.397 31.178 29.762 0.032 0.000 1.404 19 H HN -0.330 7.962 8.280 0.162 0.086 0.462 20 S N 6.296 121.842 115.700 -0.256 0.000 2.545 20 S HA 0.085 4.561 4.470 0.011 0.000 0.275 20 S C -0.228 174.295 174.600 -0.128 0.000 1.299 20 S CA -1.398 56.730 58.200 -0.120 0.000 1.048 20 S CB 1.040 64.172 63.200 -0.114 0.000 0.938 20 S HN -0.366 7.723 8.310 -0.369 0.000 0.496 21 S N 6.336 122.074 115.700 0.063 0.000 2.414 21 S HA -0.161 4.445 4.470 0.227 0.000 0.227 21 S C 1.302 175.929 174.600 0.044 0.000 1.022 21 S CA 2.362 60.632 58.200 0.116 0.000 0.958 21 S CB 0.067 63.337 63.200 0.116 0.000 0.797 21 S HN 0.585 8.940 8.310 0.075 0.000 0.493 22 Q N 0.549 120.356 119.800 0.012 0.000 2.046 22 Q HA -0.234 4.113 4.340 0.013 0.000 0.200 22 Q C 1.330 177.319 176.000 -0.018 0.000 0.975 22 Q CA 2.538 58.342 55.803 0.001 0.000 0.836 22 Q CB 0.276 29.013 28.738 -0.002 0.000 0.896 22 Q HN -0.009 8.268 8.270 0.011 0.000 0.428 23 R N -3.989 116.480 120.500 -0.050 0.000 2.276 23 R HA 0.028 4.343 4.340 -0.042 0.000 0.196 23 R C -0.689 175.559 176.300 -0.087 0.000 0.961 23 R CA -0.634 55.427 56.100 -0.065 0.000 1.024 23 R CB 0.118 30.369 30.300 -0.080 0.000 0.940 23 R HN -0.251 7.982 8.270 -0.061 0.000 0.480 24 N N -3.398 115.233 118.700 -0.115 0.000 2.714 24 N HA -0.379 4.403 4.740 -0.090 -0.096 0.252 24 N C -1.613 173.794 175.510 -0.171 0.000 1.014 24 N CA 1.502 54.495 53.050 -0.096 0.000 0.735 24 N CB -2.094 36.417 38.487 0.039 0.000 0.924 24 N HN -0.340 7.815 8.380 -0.101 0.165 0.540 25 K N -4.794 115.368 120.400 -0.398 0.000 2.443 25 K HA 0.495 4.904 4.320 -0.060 -0.125 0.251 25 K C -2.408 174.033 176.600 -0.265 0.000 0.972 25 K CA -1.757 54.402 56.287 -0.213 0.000 0.833 25 K CB 4.882 37.312 32.500 -0.117 0.000 1.317 25 K HN -0.852 7.073 8.250 -0.542 0.000 0.441 26 L N 1.833 123.093 121.223 0.062 0.000 2.295 26 L HA 0.290 4.710 4.340 0.133 0.000 0.281 26 L C -2.352 174.638 176.870 0.201 0.000 1.018 26 L CA -0.851 54.100 54.840 0.186 0.000 0.841 26 L CB 1.241 43.476 42.059 0.294 0.000 1.218 26 L HN 0.476 8.676 8.230 0.139 0.114 0.424 27 I N 8.585 129.206 120.570 0.084 0.000 2.353 27 I HA 0.347 4.768 4.170 0.086 -0.199 0.293 27 I C -1.090 175.067 176.117 0.067 0.000 0.992 27 I CA -0.746 60.591 61.300 0.063 0.000 1.268 27 I CB 1.398 39.391 38.000 -0.012 0.000 1.387 27 I HN 0.026 8.257 8.210 0.035 0.000 0.478 28 V N 7.934 127.926 119.914 0.130 0.000 2.488 28 V HA 0.419 4.737 4.120 -0.006 -0.201 0.293 28 V C -1.092 175.058 176.094 0.095 0.000 1.027 28 V CA -0.853 61.499 62.300 0.087 0.000 0.862 28 V CB 2.584 34.485 31.823 0.131 0.000 1.008 28 V HN 0.468 8.660 8.190 0.183 0.107 0.428 29 V N 8.359 128.253 119.914 -0.033 0.000 2.481 29 V HA 0.313 4.609 4.120 0.034 -0.155 0.286 29 V C -0.812 175.184 176.094 -0.162 0.000 1.042 29 V CA -0.611 61.629 62.300 -0.100 0.000 0.928 29 V CB 1.737 33.394 31.823 -0.277 0.000 0.986 29 V HN 0.032 8.169 8.190 -0.087 0.000 0.462 30 V N 6.980 126.868 119.914 -0.043 0.000 2.217 30 V HA 0.242 4.348 4.120 -0.023 0.000 0.264 30 V C -0.167 175.975 176.094 0.080 0.000 1.107 30 V CA -1.011 61.306 62.300 0.029 0.000 0.913 30 V CB -1.154 30.744 31.823 0.125 0.000 1.153 30 V HN 0.601 8.832 8.190 0.068 0.000 0.469 31 H N 6.273 125.370 119.070 0.044 0.000 2.287 31 H HA -0.370 4.212 4.556 0.044 0.000 0.292 31 H C -0.499 174.870 175.328 0.068 0.000 1.068 31 H CA 4.277 60.336 56.048 0.017 0.000 1.192 31 H CB 0.415 30.113 29.762 -0.108 0.000 1.360 31 H HN -0.322 7.774 8.280 -0.306 0.000 0.516 32 A N -6.940 115.991 122.820 0.185 0.000 2.522 32 A HA 0.074 4.459 4.320 0.109 0.000 0.291 32 A C -2.646 175.056 177.584 0.197 0.000 1.039 32 A CA -0.190 51.927 52.037 0.134 0.000 0.643 32 A CB 2.207 21.250 19.000 0.071 0.000 1.310 32 A HN -0.362 7.861 8.150 0.122 0.000 0.436 33 C N -1.312 118.115 119.300 0.212 0.000 2.667 33 C HA 0.501 5.207 4.460 0.410 0.000 0.323 33 C C -1.118 174.022 174.990 0.250 0.000 1.214 33 C CA -2.154 57.040 59.018 0.294 0.000 1.721 33 C CB 3.785 31.678 27.740 0.254 0.000 2.275 33 C HN -0.049 8.239 8.230 0.097 0.000 0.491 34 R N -0.640 120.013 120.500 0.256 0.000 2.799 34 R HA 0.207 4.602 4.340 0.093 0.000 0.270 34 R C -1.704 174.638 176.300 0.071 0.000 1.010 34 R CA -0.866 55.303 56.100 0.115 0.000 0.916 34 R CB 2.582 32.899 30.300 0.028 0.000 1.228 34 R HN -0.239 8.229 8.270 0.330 0.000 0.469 35 N N -2.667 116.048 118.700 0.026 0.000 2.740 35 N HA -0.338 4.405 4.740 0.005 0.000 0.248 35 N C -1.628 173.906 175.510 0.040 0.000 1.062 35 N CA 1.310 54.369 53.050 0.015 0.000 0.704 35 N CB -1.206 37.276 38.487 -0.009 0.000 0.968 35 N HN 0.445 8.835 8.380 0.015 0.000 0.547 36 L N -1.645 119.610 121.223 0.055 0.000 2.315 36 L HA 0.188 4.728 4.340 0.064 -0.162 0.278 36 L C 0.067 176.970 176.870 0.055 0.000 1.088 36 L CA -1.386 53.493 54.840 0.065 0.000 0.899 36 L CB -0.301 41.810 42.059 0.087 0.000 1.277 36 L HN -0.439 7.823 8.230 0.054 0.000 0.431 37 I N -0.250 120.344 120.570 0.040 0.000 2.880 37 I HA -0.225 3.958 4.170 0.022 0.000 0.296 37 I C -0.802 175.347 176.117 0.054 0.000 1.220 37 I CA 0.512 61.829 61.300 0.029 0.000 1.435 37 I CB 0.446 38.447 38.000 0.003 0.000 1.339 37 I HN -0.499 7.732 8.210 0.036 0.000 0.583 38 A N 5.073 127.925 122.820 0.054 0.000 2.288 38 A HA 0.208 4.606 4.320 0.129 0.000 0.320 38 A C -0.591 177.059 177.584 0.111 0.000 1.217 38 A CA -1.362 50.734 52.037 0.098 0.000 0.840 38 A CB 0.997 20.050 19.000 0.089 0.000 1.179 38 A HN -0.060 8.109 8.150 0.033 0.000 0.504 39 F N 1.830 121.803 119.950 0.039 0.000 2.346 39 F HA -0.278 4.267 4.527 0.030 0.000 0.301 39 F C -0.037 175.783 175.800 0.033 0.000 1.070 39 F CA 1.809 59.831 58.000 0.035 0.000 1.407 39 F CB 0.486 39.511 39.000 0.042 0.000 1.072 39 F HN 0.310 8.802 8.300 0.320 0.000 0.543 40 S N -3.156 112.680 115.700 0.227 0.000 2.649 40 S HA 0.158 4.698 4.470 0.118 0.000 0.274 40 S C 0.499 175.155 174.600 0.093 0.000 1.176 40 S CA -0.648 57.643 58.200 0.152 0.000 0.988 40 S CB 0.636 63.941 63.200 0.176 0.000 1.071 40 S HN -0.642 7.731 8.310 0.209 0.063 0.478 41 E N 7.419 127.654 120.200 0.058 0.000 2.147 41 E HA -0.425 3.949 4.350 0.039 0.000 0.199 41 E C 0.940 177.566 176.600 0.044 0.000 1.005 41 E CA 2.560 58.985 56.400 0.042 0.000 0.810 41 E CB -0.405 29.311 29.700 0.027 0.000 0.736 41 E HN 0.635 9.025 8.360 0.050 0.000 0.460 42 D N 1.008 121.436 120.400 0.046 0.000 2.191 42 D HA -0.305 4.351 4.640 0.027 0.000 0.190 42 D C 0.356 176.680 176.300 0.039 0.000 1.007 42 D CA 2.144 56.166 54.000 0.037 0.000 0.865 42 D CB 0.346 41.168 40.800 0.036 0.000 0.929 42 D HN -0.350 8.036 8.370 0.051 0.015 0.447 43 G N -3.256 105.578 108.800 0.057 0.000 2.226 43 G HA2 0.038 4.033 3.960 0.059 0.000 0.257 43 G HA3 0.038 4.027 3.960 0.049 0.000 0.257 43 G C -2.487 172.463 174.900 0.083 0.000 1.732 43 G CA -0.552 44.584 45.100 0.060 0.000 0.914 43 G HN -0.273 8.057 8.290 0.070 0.002 0.742 44 S N 0.323 116.079 115.700 0.093 0.000 2.607 44 S HA 0.319 4.862 4.470 0.121 0.000 0.303 44 S C -1.492 173.177 174.600 0.115 0.000 1.086 44 S CA -1.698 56.571 58.200 0.116 0.000 0.995 44 S CB 2.649 65.929 63.200 0.134 0.000 1.084 44 S HN -0.185 8.176 8.310 0.084 0.000 0.507 45 D N 1.079 121.558 120.400 0.132 0.000 2.460 45 D HA 0.831 5.777 4.640 0.123 -0.232 0.268 45 D C -1.412 175.012 176.300 0.207 0.000 1.153 45 D CA -2.764 51.319 54.000 0.139 0.000 0.929 45 D CB -0.132 40.732 40.800 0.108 0.000 1.015 45 D HN 0.177 8.630 8.370 0.138 0.000 0.502 46 P HA 0.262 4.974 4.420 0.211 -0.166 0.271 46 P C -1.813 175.701 177.300 0.357 0.000 1.218 46 P CA -0.409 62.834 63.100 0.239 0.000 0.780 46 P CB 0.718 32.532 31.700 0.189 0.000 0.901 47 Y N -2.764 117.614 120.300 0.130 0.000 2.521 47 Y HA 0.246 4.874 4.550 0.131 0.000 0.332 47 Y C -2.714 173.188 175.900 0.003 0.000 1.121 47 Y CA -1.470 56.672 58.100 0.069 0.000 1.037 47 Y CB 2.335 40.797 38.460 0.004 0.000 1.330 47 Y HN 0.139 8.438 8.280 0.032 0.000 0.452 48 V N 2.277 122.096 119.914 -0.159 0.000 2.567 48 V HA 0.149 4.228 4.120 -0.268 -0.119 0.289 48 V C -0.875 175.131 176.094 -0.146 0.000 1.049 48 V CA -0.892 61.273 62.300 -0.224 0.000 0.969 48 V CB 1.218 32.925 31.823 -0.195 0.000 0.995 48 V HN 0.080 8.150 8.190 -0.201 0.000 0.471 49 R N 6.585 126.994 120.500 -0.152 0.000 2.439 49 R HA 0.332 4.728 4.340 0.095 0.000 0.310 49 R C -2.236 174.073 176.300 0.015 0.000 0.955 49 R CA -1.542 54.564 56.100 0.009 0.000 0.853 49 R CB 2.805 33.122 30.300 0.027 0.000 1.171 49 R HN 0.159 8.306 8.270 -0.204 0.000 0.449 50 M N 6.683 126.315 119.600 0.054 0.000 2.227 50 M HA 0.378 5.007 4.480 -0.018 -0.159 0.335 50 M C -1.967 174.416 176.300 0.138 0.000 1.053 50 M CA -0.648 54.653 55.300 0.001 0.000 0.973 50 M CB 2.978 35.472 32.600 -0.176 0.000 1.623 50 M HN 0.024 8.345 8.290 0.053 0.000 0.434 51 Y N 1.637 121.834 120.300 -0.171 0.000 2.406 51 Y HA 0.243 4.711 4.550 -0.137 0.000 0.340 51 Y C -1.956 173.824 175.900 -0.200 0.000 0.975 51 Y CA -1.246 56.763 58.100 -0.151 0.000 1.056 51 Y CB 4.174 42.580 38.460 -0.091 0.000 1.210 51 Y HN 0.113 8.449 8.280 0.093 0.000 0.448 52 L N 4.656 125.777 121.223 -0.171 0.000 2.356 52 L HA 0.193 4.412 4.340 -0.201 0.000 0.282 52 L C -1.117 175.712 176.870 -0.068 0.000 1.132 52 L CA -0.753 53.978 54.840 -0.182 0.000 0.923 52 L CB -0.271 41.633 42.059 -0.257 0.000 1.278 52 L HN 0.459 8.537 8.230 -0.252 0.000 0.436 53 L N 7.137 128.339 121.223 -0.035 0.000 2.467 53 L HA 0.189 4.699 4.340 0.014 -0.161 0.270 53 L C -0.251 176.605 176.870 -0.024 0.000 1.205 53 L CA -1.235 53.598 54.840 -0.011 0.000 0.828 53 L CB -1.375 40.676 42.059 -0.013 0.000 1.101 53 L HN 0.273 8.474 8.230 -0.049 0.000 0.479 54 P HA -0.038 4.382 4.420 0.000 0.000 0.216 54 P C -1.121 176.189 177.300 0.016 0.000 1.153 54 P CA 1.284 64.384 63.100 0.000 0.000 0.844 54 P CB -0.054 31.645 31.700 -0.002 0.000 0.787 55 D N 0.269 120.673 120.400 0.008 0.000 2.793 55 D HA -0.168 4.484 4.640 0.019 0.000 0.230 55 D C -0.107 176.222 176.300 0.049 0.000 1.139 55 D CA 1.732 55.741 54.000 0.014 0.000 0.838 55 D CB 0.253 41.049 40.800 -0.008 0.000 1.149 55 D HN -0.097 8.271 8.370 -0.003 0.000 0.526 56 K N 2.273 122.727 120.400 0.090 0.000 2.469 56 K HA 0.081 4.619 4.320 0.363 0.000 0.204 56 K C -0.665 176.053 176.600 0.196 0.000 1.047 56 K CA -1.093 55.334 56.287 0.232 0.000 1.072 56 K CB 0.973 33.593 32.500 0.200 0.000 0.863 56 K HN 0.047 8.336 8.250 0.065 0.000 0.530 57 R N -0.210 120.328 120.500 0.064 0.000 2.505 57 R HA -0.247 4.124 4.340 0.052 0.000 0.274 57 R C 0.062 176.384 176.300 0.035 0.000 0.955 57 R CA 1.154 57.275 56.100 0.036 0.000 1.109 57 R CB 0.179 30.477 30.300 -0.003 0.000 0.890 57 R HN -0.111 8.120 8.270 0.037 0.061 0.415 58 R N 3.030 123.570 120.500 0.067 0.000 2.547 58 R HA -0.078 4.345 4.340 0.139 0.000 0.258 58 R C -0.079 176.234 176.300 0.022 0.000 1.115 58 R CA 0.623 56.772 56.100 0.082 0.000 1.152 58 R CB -0.027 30.328 30.300 0.092 0.000 1.221 58 R HN 0.422 8.729 8.270 0.060 0.000 0.539 59 S N -1.079 114.612 115.700 -0.016 0.000 2.591 59 S HA 0.027 4.494 4.470 -0.004 0.000 0.235 59 S C 1.210 175.788 174.600 -0.037 0.000 1.074 59 S CA 0.919 59.109 58.200 -0.017 0.000 0.925 59 S CB 0.600 63.794 63.200 -0.009 0.000 0.818 59 S HN -0.394 7.770 8.310 -0.029 0.128 0.535 60 G N 2.094 110.850 108.800 -0.073 0.000 3.262 60 G HA2 0.024 3.975 3.960 -0.015 0.000 0.228 60 G HA3 0.024 3.951 3.960 -0.054 0.000 0.228 60 G C -0.711 174.107 174.900 -0.137 0.000 1.197 60 G CA -0.498 44.563 45.100 -0.065 0.000 0.819 60 G HN -0.355 7.883 8.290 -0.086 0.000 0.531 61 R N 0.424 120.803 120.500 -0.203 0.000 2.488 61 R HA -0.303 3.628 4.340 -0.683 0.000 0.317 61 R C -0.333 175.940 176.300 -0.045 0.000 0.941 61 R CA 0.936 56.882 56.100 -0.256 0.000 1.076 61 R CB -0.207 30.076 30.300 -0.029 0.000 0.917 61 R HN -0.490 7.587 8.270 -0.141 0.109 0.407 62 R N 7.723 128.209 120.500 -0.023 0.000 2.337 62 R HA 0.267 4.707 4.340 0.167 0.000 0.319 62 R C -1.505 174.791 176.300 -0.008 0.000 0.954 62 R CA -1.806 54.357 56.100 0.104 0.000 0.840 62 R CB 1.042 31.503 30.300 0.268 0.000 1.164 62 R HN -0.118 8.061 8.270 -0.153 0.000 0.472 63 K N 2.344 122.786 120.400 0.069 0.000 2.433 63 K HA 0.512 4.811 4.320 -0.141 -0.063 0.252 63 K C -0.670 175.981 176.600 0.086 0.000 1.015 63 K CA -1.829 54.465 56.287 0.011 0.000 0.860 63 K CB 2.782 35.366 32.500 0.140 0.000 1.359 63 K HN 0.203 8.548 8.250 0.159 0.000 0.452 64 T N -1.871 112.644 114.554 -0.065 0.000 2.897 64 T HA 0.157 4.635 4.350 0.212 0.000 0.278 64 T C 0.054 174.738 174.700 -0.027 0.000 0.981 64 T CA -0.909 61.134 62.100 -0.095 0.000 0.973 64 T CB 2.262 70.680 68.868 -0.750 0.000 1.092 64 T HN -0.170 7.969 8.240 -0.168 0.000 0.543 65 H N 1.157 120.244 119.070 0.029 0.000 2.983 65 H HA -0.239 4.383 4.556 0.110 0.000 0.361 65 H C -0.170 175.308 175.328 0.251 0.000 1.145 65 H CA 1.732 57.881 56.048 0.168 0.000 1.404 65 H CB 0.774 30.693 29.762 0.262 0.000 1.356 65 H HN 0.276 8.718 8.280 0.270 0.000 0.612 66 V N 5.868 125.545 119.914 -0.396 0.000 2.294 66 V HA 0.046 4.379 4.120 0.137 -0.131 0.272 66 V C -0.543 175.447 176.094 -0.173 0.000 1.027 66 V CA -0.174 62.039 62.300 -0.145 0.000 0.823 66 V CB 0.987 32.711 31.823 -0.164 0.000 1.030 66 V HN 0.236 7.833 8.190 -0.988 0.000 0.457 67 S N 7.988 123.751 115.700 0.106 0.000 2.564 67 S HA 0.011 4.538 4.470 0.095 0.000 0.278 67 S C -0.888 173.758 174.600 0.076 0.000 1.333 67 S CA 1.101 59.363 58.200 0.103 0.000 1.048 67 S CB 0.701 63.972 63.200 0.119 0.000 0.900 67 S HN -0.090 8.393 8.310 0.288 0.000 0.505 68 K N 2.638 123.078 120.400 0.067 0.000 2.259 68 K HA 0.091 4.454 4.320 0.071 0.000 0.252 68 K C -0.428 176.207 176.600 0.059 0.000 0.936 68 K CA -0.974 55.351 56.287 0.064 0.000 0.810 68 K CB 2.442 34.976 32.500 0.056 0.000 1.143 68 K HN 0.100 8.396 8.250 0.076 0.000 0.427 69 K N -0.030 120.404 120.400 0.056 0.000 3.150 69 K HA -0.342 4.006 4.320 0.047 0.000 0.267 69 K C -1.173 175.454 176.600 0.045 0.000 1.028 69 K CA 1.209 57.524 56.287 0.046 0.000 0.753 69 K CB -2.050 30.471 32.500 0.036 0.000 1.288 69 K HN 0.853 9.140 8.250 0.062 0.000 0.473 70 T N -2.451 112.134 114.554 0.053 0.000 2.977 70 T HA 0.111 4.483 4.350 0.037 0.000 0.345 70 T C -1.576 173.158 174.700 0.055 0.000 1.562 70 T CA -1.004 61.123 62.100 0.045 0.000 1.090 70 T CB 0.928 69.818 68.868 0.037 0.000 1.383 70 T HN -0.600 7.678 8.240 0.063 0.000 0.484 71 L N 0.286 121.537 121.223 0.046 0.000 2.470 71 L HA 0.242 4.624 4.340 0.069 0.000 0.219 71 L C -0.484 176.418 176.870 0.054 0.000 1.071 71 L CA -0.139 54.734 54.840 0.054 0.000 0.850 71 L CB 1.038 43.123 42.059 0.043 0.000 1.040 71 L HN 0.216 8.468 8.230 0.036 0.000 0.475 72 N N -2.489 116.232 118.700 0.035 0.000 2.955 72 N HA 0.408 5.313 4.740 0.053 -0.133 0.242 72 N C -1.931 173.566 175.510 -0.022 0.000 1.123 72 N CA -3.443 49.624 53.050 0.028 0.000 0.949 72 N CB -0.424 38.079 38.487 0.026 0.000 1.214 72 N HN -0.697 7.700 8.380 0.027 0.000 0.504 73 P HA 0.003 4.309 4.420 -0.190 0.000 0.272 73 P C -1.828 175.161 177.300 -0.518 0.000 1.223 73 P CA -0.335 62.612 63.100 -0.255 0.000 0.784 73 P CB 1.229 32.826 31.700 -0.171 0.000 0.923 74 V N -0.584 118.919 119.914 -0.685 0.000 2.569 74 V HA 0.112 3.930 4.120 -0.504 0.000 0.301 74 V C -1.112 174.626 176.094 -0.593 0.000 1.044 74 V CA -0.414 61.555 62.300 -0.551 0.000 0.874 74 V CB 2.137 33.851 31.823 -0.181 0.000 1.002 74 V HN 0.068 7.920 8.190 -0.563 0.000 0.424 75 F N 4.548 124.568 119.950 0.117 0.000 2.619 75 F HA 0.221 4.818 4.527 0.116 0.000 0.281 75 F C -0.260 175.588 175.800 0.079 0.000 1.065 75 F CA -0.599 57.471 58.000 0.116 0.000 1.304 75 F CB 1.399 40.494 39.000 0.158 0.000 1.059 75 F HN -0.277 7.869 8.300 -0.256 0.000 0.648 76 D N -2.327 118.218 120.400 0.242 0.000 2.792 76 D HA -0.393 4.387 4.640 0.082 -0.090 0.231 76 D C -0.635 175.719 176.300 0.090 0.000 1.160 76 D CA 1.698 55.773 54.000 0.125 0.000 0.697 76 D CB -1.091 39.767 40.800 0.098 0.000 1.070 76 D HN -0.123 8.320 8.370 0.267 0.087 0.426 77 Q N -3.123 116.772 119.800 0.159 0.000 2.199 77 Q HA 0.126 4.468 4.340 0.003 0.000 0.232 77 Q C -1.455 174.579 176.000 0.058 0.000 0.969 77 Q CA 0.055 55.904 55.803 0.077 0.000 0.925 77 Q CB 3.167 31.967 28.738 0.103 0.000 1.198 77 Q HN -0.857 7.552 8.270 0.280 0.029 0.494 78 S N 0.376 116.029 115.700 -0.079 0.000 2.594 78 S HA 0.314 4.984 4.470 0.112 -0.132 0.296 78 S C -1.197 173.305 174.600 -0.165 0.000 1.124 78 S CA -1.398 56.785 58.200 -0.027 0.000 1.011 78 S CB 1.189 64.345 63.200 -0.074 0.000 1.016 78 S HN 0.075 8.264 8.310 -0.202 0.000 0.485 79 F N 6.249 126.140 119.950 -0.098 0.000 2.509 79 F HA 0.385 4.769 4.527 -0.237 0.000 0.334 79 F C -1.125 174.513 175.800 -0.269 0.000 1.060 79 F CA -1.363 56.517 58.000 -0.199 0.000 0.997 79 F CB 3.390 42.314 39.000 -0.126 0.000 1.271 79 F HN 0.558 9.002 8.300 0.429 0.113 0.488 80 D N -2.829 117.314 120.400 -0.428 0.000 2.655 80 D HA 0.710 5.543 4.640 -0.084 -0.243 0.229 80 D C -1.444 174.369 176.300 -0.812 0.000 1.229 80 D CA -1.124 52.649 54.000 -0.379 0.000 0.807 80 D CB 3.175 43.847 40.800 -0.213 0.000 1.514 80 D HN 0.008 7.996 8.370 -0.637 0.000 0.444 81 F N -0.964 118.997 119.950 0.017 0.000 2.607 81 F HA 0.210 4.743 4.527 0.011 0.000 0.322 81 F C -0.233 175.572 175.800 0.008 0.000 1.176 81 F CA -0.883 57.126 58.000 0.014 0.000 0.977 81 F CB 3.935 42.947 39.000 0.020 0.000 1.242 81 F HN -0.327 8.072 8.300 0.164 0.000 0.465 82 S N 5.354 121.134 115.700 0.133 0.000 2.670 82 S HA -0.021 4.481 4.470 0.053 0.000 0.328 82 S C -0.946 173.722 174.600 0.112 0.000 1.179 82 S CA 0.497 58.746 58.200 0.082 0.000 1.194 82 S CB -0.703 62.521 63.200 0.040 0.000 1.359 82 S HN 0.406 8.776 8.310 0.101 0.000 0.555 83 V N 3.604 123.604 119.914 0.144 0.000 2.733 83 V HA 0.254 4.441 4.120 0.111 0.000 0.306 83 V C -1.927 174.317 176.094 0.249 0.000 1.084 83 V CA -1.486 60.908 62.300 0.156 0.000 0.905 83 V CB 3.702 35.610 31.823 0.141 0.000 1.010 83 V HN -0.304 7.972 8.190 0.143 0.000 0.424 84 S N 7.739 123.542 115.700 0.171 0.000 2.576 84 S HA 0.064 4.707 4.470 0.289 0.000 0.276 84 S C 1.124 175.767 174.600 0.072 0.000 1.339 84 S CA -0.193 58.118 58.200 0.185 0.000 1.039 84 S CB 0.819 64.073 63.200 0.090 0.000 0.902 84 S HN 0.255 8.631 8.310 0.109 0.000 0.516 85 L N 5.040 126.230 121.223 -0.054 0.000 2.043 85 L HA -0.137 3.744 4.340 -0.766 0.000 0.212 85 L C -1.147 175.631 176.870 -0.153 0.000 1.075 85 L CA 4.178 58.794 54.840 -0.372 0.000 0.752 85 L CB -2.144 39.752 42.059 -0.271 0.000 0.891 85 L HN 0.564 8.881 8.230 0.144 0.000 0.432 86 P HA -0.223 4.393 4.420 -0.031 -0.215 0.217 86 P C 2.075 179.357 177.300 -0.032 0.000 1.151 86 P CA 2.908 65.990 63.100 -0.031 0.000 0.849 86 P CB -0.542 31.155 31.700 -0.005 0.000 0.787 87 E N -2.542 117.641 120.200 -0.028 0.000 2.038 87 E HA -0.073 4.266 4.350 -0.018 0.000 0.190 87 E C 2.279 178.856 176.600 -0.038 0.000 0.967 87 E CA 2.093 58.481 56.400 -0.021 0.000 0.816 87 E CB 0.141 29.840 29.700 -0.001 0.000 0.784 87 E HN -0.620 7.598 8.360 -0.022 0.129 0.456 88 V N 0.651 120.534 119.914 -0.052 0.000 2.511 88 V HA -0.521 3.572 4.120 -0.045 0.000 0.257 88 V C 0.851 176.904 176.094 -0.068 0.000 1.088 88 V CA 3.566 65.828 62.300 -0.063 0.000 1.098 88 V CB 0.058 31.830 31.823 -0.085 0.000 0.674 88 V HN -0.281 7.884 8.190 -0.042 0.000 0.470 89 Q N -3.900 115.854 119.800 -0.077 0.000 1.993 89 Q HA -0.295 4.251 4.340 -0.047 -0.234 0.202 89 Q C 1.323 177.303 176.000 -0.032 0.000 0.984 89 Q CA 2.419 58.191 55.803 -0.052 0.000 0.837 89 Q CB 0.171 28.879 28.738 -0.051 0.000 0.902 89 Q HN -0.327 7.836 8.270 -0.090 0.053 0.423 90 R N -4.524 115.958 120.500 -0.030 0.000 2.323 90 R HA -0.155 4.173 4.340 -0.021 0.000 0.198 90 R C 0.424 176.709 176.300 -0.025 0.000 0.988 90 R CA 0.548 56.634 56.100 -0.023 0.000 1.041 90 R CB -0.029 30.260 30.300 -0.019 0.000 0.926 90 R HN -0.506 7.745 8.270 -0.033 0.000 0.476 91 R N -2.161 118.320 120.500 -0.030 0.000 2.608 91 R HA 0.184 4.505 4.340 -0.030 0.000 0.255 91 R C -1.583 174.694 176.300 -0.038 0.000 1.086 91 R CA -0.669 55.410 56.100 -0.035 0.000 1.125 91 R CB 2.469 32.743 30.300 -0.042 0.000 1.193 91 R HN -0.742 7.372 8.270 -0.034 0.136 0.553 92 T N -1.103 113.424 114.554 -0.046 0.000 2.903 92 T HA 0.344 4.666 4.350 -0.046 0.000 0.299 92 T C -2.075 172.582 174.700 -0.071 0.000 1.093 92 T CA -0.325 61.744 62.100 -0.052 0.000 1.002 92 T CB 3.488 72.328 68.868 -0.047 0.000 1.127 92 T HN -0.244 7.968 8.240 -0.047 0.000 0.488 93 L N 4.243 125.416 121.223 -0.083 0.000 2.287 93 L HA 0.499 4.916 4.340 -0.125 -0.152 0.280 93 L C -1.702 175.115 176.870 -0.087 0.000 1.055 93 L CA -1.147 53.630 54.840 -0.105 0.000 0.863 93 L CB 1.763 43.753 42.059 -0.115 0.000 1.245 93 L HN -0.130 8.054 8.230 -0.075 0.000 0.432 94 D N 6.826 127.191 120.400 -0.057 0.000 2.348 94 D HA -0.086 4.512 4.640 -0.070 0.000 0.259 94 D C -1.201 175.065 176.300 -0.056 0.000 1.296 94 D CA 0.331 54.299 54.000 -0.054 0.000 0.931 94 D CB 0.267 41.042 40.800 -0.040 0.000 1.067 94 D HN 0.227 8.573 8.370 -0.040 0.000 0.503 95 V N 8.295 128.166 119.914 -0.071 0.000 2.293 95 V HA 0.671 5.019 4.120 -0.067 -0.268 0.275 95 V C -1.800 174.252 176.094 -0.071 0.000 1.021 95 V CA -2.200 60.061 62.300 -0.065 0.000 0.815 95 V CB -0.120 31.680 31.823 -0.038 0.000 1.025 95 V HN -0.567 7.576 8.190 -0.079 0.000 0.448 96 A N 7.951 130.706 122.820 -0.108 0.000 2.331 96 A HA 0.542 4.809 4.320 -0.089 0.000 0.320 96 A C -2.103 175.354 177.584 -0.211 0.000 1.138 96 A CA -1.795 50.163 52.037 -0.132 0.000 0.790 96 A CB 3.244 22.157 19.000 -0.146 0.000 1.206 96 A HN 0.132 8.212 8.150 -0.118 0.000 0.470 97 V N 5.020 124.832 119.914 -0.171 0.000 2.277 97 V HA 0.500 4.612 4.120 -0.378 -0.219 0.269 97 V C -0.988 174.968 176.094 -0.230 0.000 1.036 97 V CA -0.791 61.374 62.300 -0.225 0.000 0.821 97 V CB -0.145 31.643 31.823 -0.058 0.000 1.052 97 V HN 0.605 8.735 8.190 -0.099 0.000 0.462 98 K N 5.899 126.027 120.400 -0.453 0.000 2.303 98 K HA 0.350 4.631 4.320 -0.066 0.000 0.233 98 K C -1.894 174.696 176.600 -0.016 0.000 1.046 98 K CA -1.943 54.226 56.287 -0.197 0.000 0.895 98 K CB 2.975 35.410 32.500 -0.108 0.000 1.220 98 K HN -0.329 7.380 8.250 -0.902 0.000 0.470 99 N N -0.648 118.157 118.700 0.175 0.000 2.408 99 N HA 0.316 5.381 4.740 0.317 -0.135 0.280 99 N C 0.842 176.505 175.510 0.256 0.000 1.002 99 N CA -1.317 51.883 53.050 0.251 0.000 0.907 99 N CB 1.254 39.844 38.487 0.172 0.000 1.161 99 N HN 0.062 8.523 8.380 0.135 0.000 0.488 100 S N 3.104 118.939 115.700 0.226 0.000 3.122 100 S HA -0.003 4.474 4.470 0.011 0.000 0.249 100 S C 0.064 174.673 174.600 0.014 0.000 1.334 100 S CA -1.196 57.017 58.200 0.022 0.000 1.251 100 S CB -1.724 61.378 63.200 -0.163 0.000 1.034 100 S HN 0.699 9.088 8.310 0.284 0.091 0.478 101 G N 1.409 110.233 108.800 0.039 0.000 3.636 101 G HA2 0.179 4.211 3.960 0.119 0.000 0.260 101 G HA3 0.179 4.170 3.960 0.052 0.000 0.260 101 G C -0.154 174.728 174.900 -0.031 0.000 1.014 101 G CA -0.723 44.406 45.100 0.048 0.000 1.797 101 G HN -0.309 7.903 8.290 0.057 0.112 0.637 102 G N 1.589 110.309 108.800 -0.134 0.000 3.414 102 G HA2 0.040 3.907 3.960 -0.154 0.000 0.258 102 G HA3 0.040 3.835 3.960 -0.274 0.000 0.258 102 G C -1.383 173.320 174.900 -0.329 0.000 1.348 102 G CA -0.473 44.491 45.100 -0.226 0.000 1.319 102 G HN -0.389 7.749 8.290 -0.153 0.060 0.555 103 F N 1.393 121.313 119.950 -0.050 0.000 2.347 103 F HA 0.159 4.667 4.527 -0.032 0.000 0.366 103 F C -0.464 175.311 175.800 -0.042 0.000 1.107 103 F CA -1.116 56.862 58.000 -0.037 0.000 1.058 103 F CB 1.062 40.048 39.000 -0.024 0.000 1.236 103 F HN -0.744 7.487 8.300 0.081 0.118 0.456 104 L N 4.221 125.524 121.223 0.133 0.000 3.608 104 L HA -0.261 4.108 4.340 0.049 0.000 0.422 104 L C -0.307 176.568 176.870 0.009 0.000 1.260 104 L CA 0.914 55.794 54.840 0.067 0.000 0.889 104 L CB -1.504 40.604 42.059 0.082 0.000 1.821 104 L HN 0.450 8.745 8.230 0.107 0.000 0.884 105 S N -0.435 115.245 115.700 -0.034 0.000 3.325 105 S HA -0.007 4.409 4.470 -0.091 0.000 0.254 105 S C -0.162 174.387 174.600 -0.085 0.000 1.084 105 S CA 0.518 58.662 58.200 -0.094 0.000 0.786 105 S CB 0.755 63.852 63.200 -0.171 0.000 0.849 105 S HN -0.258 8.032 8.310 -0.034 0.000 0.483 106 K N -1.519 118.832 120.400 -0.082 0.000 3.218 106 K HA -0.238 4.039 4.320 -0.071 0.000 0.276 106 K C -1.792 174.766 176.600 -0.069 0.000 1.173 106 K CA 0.897 57.143 56.287 -0.068 0.000 0.812 106 K CB -2.093 30.380 32.500 -0.045 0.000 1.275 106 K HN 0.179 8.376 8.250 -0.089 0.000 0.504 107 D N -2.860 117.486 120.400 -0.091 0.000 2.648 107 D HA 0.072 4.679 4.640 -0.055 0.000 0.244 107 D C -0.230 176.022 176.300 -0.079 0.000 1.244 107 D CA -0.406 53.547 54.000 -0.078 0.000 0.772 107 D CB 2.598 43.348 40.800 -0.083 0.000 1.379 107 D HN -0.597 7.708 8.370 -0.109 0.000 0.428 108 K N 0.490 120.865 120.400 -0.041 0.000 2.305 108 K HA -0.014 4.302 4.320 -0.006 0.000 0.199 108 K C 0.628 177.230 176.600 0.004 0.000 1.047 108 K CA 0.435 56.718 56.287 -0.007 0.000 0.976 108 K CB 0.550 33.058 32.500 0.014 0.000 0.765 108 K HN 0.185 8.416 8.250 -0.031 0.000 0.474 109 G N 1.660 110.455 108.800 -0.008 0.000 2.331 109 G HA2 -0.447 3.576 3.960 0.105 0.000 0.254 109 G HA3 -0.447 3.517 3.960 0.006 0.000 0.254 109 G C -0.981 173.980 174.900 0.102 0.000 0.879 109 G CA 0.492 45.626 45.100 0.056 0.000 1.287 109 G HN -0.289 8.313 8.290 -0.020 -0.324 0.383 110 L N 0.914 122.183 121.223 0.078 0.000 2.500 110 L HA -0.134 4.220 4.340 0.023 0.000 0.272 110 L C -0.748 176.163 176.870 0.067 0.000 1.149 110 L CA 0.614 55.481 54.840 0.046 0.000 0.897 110 L CB 0.087 42.157 42.059 0.017 0.000 1.178 110 L HN 0.081 8.354 8.230 0.070 0.000 0.473 111 L N 5.291 126.547 121.223 0.054 0.000 2.168 111 L HA 0.161 4.548 4.340 0.077 0.000 0.203 111 L C -0.306 176.583 176.870 0.032 0.000 1.078 111 L CA 0.627 55.502 54.840 0.059 0.000 0.780 111 L CB 0.584 42.684 42.059 0.068 0.000 0.939 111 L HN 0.034 8.282 8.230 0.030 0.000 0.451 112 G N -6.348 102.458 108.800 0.011 0.000 2.655 112 G HA2 0.233 4.201 3.960 0.014 0.000 0.296 112 G HA3 0.233 4.209 3.960 0.027 0.000 0.296 112 G C -3.322 171.573 174.900 -0.008 0.000 1.485 112 G CA 0.438 45.545 45.100 0.012 0.000 0.869 112 G HN -0.845 7.442 8.290 -0.006 0.000 0.540 113 K N 1.014 121.412 120.400 -0.004 0.000 2.546 113 K HA 0.638 5.040 4.320 -0.025 -0.097 0.264 113 K C -2.782 173.815 176.600 -0.005 0.000 0.937 113 K CA -1.026 55.249 56.287 -0.020 0.000 0.833 113 K CB 4.599 37.071 32.500 -0.047 0.000 1.378 113 K HN 0.145 8.399 8.250 0.007 0.000 0.432 114 V N 1.196 121.102 119.914 -0.013 0.000 2.888 114 V HA 0.297 4.406 4.120 -0.019 0.000 0.309 114 V C -2.624 173.421 176.094 -0.082 0.000 1.114 114 V CA -1.467 60.819 62.300 -0.023 0.000 0.940 114 V CB 4.171 36.013 31.823 0.032 0.000 1.021 114 V HN 0.521 8.698 8.190 -0.022 0.000 0.426 115 L N 5.546 126.708 121.223 -0.102 0.000 2.322 115 L HA 0.331 4.597 4.340 -0.123 0.000 0.279 115 L C -0.341 176.409 176.870 -0.200 0.000 1.036 115 L CA -1.272 53.492 54.840 -0.126 0.000 0.807 115 L CB 1.345 43.354 42.059 -0.083 0.000 1.226 115 L HN 0.204 8.387 8.230 -0.078 0.000 0.433 116 V N 2.552 122.342 119.914 -0.206 0.000 2.588 116 V HA 0.162 4.128 4.120 -0.257 0.000 0.304 116 V C -1.666 174.379 176.094 -0.081 0.000 1.042 116 V CA -0.885 61.281 62.300 -0.224 0.000 0.877 116 V CB 3.579 35.202 31.823 -0.334 0.000 0.996 116 V HN -0.064 8.030 8.190 -0.159 0.000 0.425 117 A N 6.569 129.369 122.820 -0.033 0.000 2.310 117 A HA 0.219 4.531 4.320 -0.015 0.000 0.300 117 A C -0.202 177.424 177.584 0.070 0.000 1.269 117 A CA -0.465 51.573 52.037 0.002 0.000 0.909 117 A CB 0.062 19.054 19.000 -0.013 0.000 1.144 117 A HN 0.395 8.519 8.150 -0.044 0.000 0.540 118 L N 2.220 123.478 121.223 0.058 0.000 2.672 118 L HA 0.074 4.542 4.340 0.213 0.000 0.236 118 L C 0.623 177.528 176.870 0.058 0.000 1.186 118 L CA -0.505 54.394 54.840 0.098 0.000 0.977 118 L CB -0.399 41.682 42.059 0.037 0.000 1.203 118 L HN 0.373 8.613 8.230 0.017 0.000 0.448 119 A N -1.889 120.953 122.820 0.038 0.000 2.412 119 A HA 0.088 4.405 4.320 -0.004 0.000 0.253 119 A C -0.383 177.212 177.584 0.018 0.000 1.334 119 A CA -0.314 51.729 52.037 0.010 0.000 0.929 119 A CB -0.361 18.635 19.000 -0.006 0.000 0.983 119 A HN -0.372 7.679 8.150 0.037 0.121 0.508 120 S N -2.509 113.227 115.700 0.061 0.000 2.654 120 S HA 0.031 4.503 4.470 0.004 0.000 0.283 120 S C 0.976 175.621 174.600 0.077 0.000 1.180 120 S CA -1.226 57.005 58.200 0.051 0.000 1.021 120 S CB 1.586 64.811 63.200 0.043 0.000 1.018 120 S HN -0.723 7.534 8.310 0.110 0.119 0.532 121 E N 3.714 123.947 120.200 0.055 0.000 2.340 121 E HA -0.037 4.348 4.350 0.058 0.000 0.194 121 E C 0.336 176.999 176.600 0.105 0.000 0.996 121 E CA 1.436 57.874 56.400 0.063 0.000 0.869 121 E CB -0.178 29.543 29.700 0.036 0.000 0.835 121 E HN 0.374 8.749 8.360 0.025 0.000 0.493 122 E N 0.426 120.702 120.200 0.126 0.000 2.330 122 E HA 0.037 4.472 4.350 0.141 0.000 0.210 122 E C 0.388 177.188 176.600 0.333 0.000 1.256 122 E CA -0.887 55.619 56.400 0.176 0.000 1.346 122 E CB -1.061 28.713 29.700 0.122 0.000 1.308 122 E HN -0.493 7.919 8.360 0.086 0.000 0.441 123 L N -0.627 120.778 121.223 0.304 0.000 2.202 123 L HA -0.104 4.484 4.340 0.413 0.000 0.205 123 L C 1.354 178.341 176.870 0.194 0.000 1.083 123 L CA 1.690 56.713 54.840 0.305 0.000 0.790 123 L CB 0.311 42.518 42.059 0.247 0.000 0.942 123 L HN -0.536 7.701 8.230 0.222 0.127 0.452 124 A N -0.998 121.927 122.820 0.175 0.000 1.917 124 A HA -0.398 4.192 4.320 0.126 -0.194 0.219 124 A C 1.649 179.291 177.584 0.096 0.000 1.182 124 A CA 3.083 55.197 52.037 0.128 0.000 0.633 124 A CB -0.639 18.427 19.000 0.110 0.000 0.819 124 A HN -0.248 8.009 8.150 0.177 0.000 0.448 125 K N -4.058 116.413 120.400 0.118 0.000 2.044 125 K HA -0.218 4.148 4.320 0.076 0.000 0.204 125 K C 0.536 177.197 176.600 0.101 0.000 1.049 125 K CA 0.766 57.116 56.287 0.105 0.000 0.945 125 K CB 0.547 33.119 32.500 0.120 0.000 0.724 125 K HN 0.060 8.390 8.250 0.144 0.006 0.440 126 G N -3.542 105.348 108.800 0.150 0.000 2.675 126 G HA2 -0.213 3.899 3.960 -0.069 0.000 0.686 126 G HA3 -0.213 3.737 3.960 -0.017 0.000 0.686 126 G C -1.768 173.250 174.900 0.197 0.000 1.215 126 G CA -0.577 44.557 45.100 0.057 0.000 0.777 126 G HN -0.823 7.604 8.290 0.228 0.000 0.638 127 W N 0.310 121.644 121.300 0.055 0.000 3.062 127 W HA 0.390 5.070 4.660 0.033 0.000 0.336 127 W C -2.402 174.129 176.519 0.021 0.000 1.224 127 W CA -2.100 55.269 57.345 0.040 0.000 1.159 127 W CB 1.460 30.948 29.460 0.047 0.000 1.454 127 W HN -0.037 7.844 8.180 -0.498 0.000 0.569 128 T N 3.499 118.200 114.554 0.245 0.000 2.879 128 T HA 0.159 4.479 4.350 -0.051 0.000 0.290 128 T C -1.377 173.369 174.700 0.077 0.000 0.993 128 T CA -0.091 62.047 62.100 0.062 0.000 0.975 128 T CB 1.065 69.930 68.868 -0.005 0.000 0.981 128 T HN -0.072 8.359 8.240 0.318 0.000 0.439 129 Q N 3.157 122.896 119.800 -0.102 0.000 2.575 129 Q HA 0.223 4.565 4.340 0.004 0.000 0.290 129 Q C -2.654 173.092 176.000 -0.423 0.000 0.963 129 Q CA -1.207 54.517 55.803 -0.132 0.000 0.783 129 Q CB 2.180 30.919 28.738 0.001 0.000 1.467 129 Q HN 0.033 8.159 8.270 -0.241 0.000 0.402 130 W N -0.016 121.163 121.300 -0.202 0.000 2.308 130 W HA 0.307 5.040 4.660 -0.178 -0.180 0.311 130 W C -0.140 176.325 176.519 -0.090 0.000 1.088 130 W CA -1.206 56.047 57.345 -0.153 0.000 1.309 130 W CB 0.466 29.898 29.460 -0.047 0.000 1.229 130 W HN 0.222 8.551 8.180 0.248 0.000 0.427 131 Y N 5.305 125.745 120.300 0.233 0.000 2.585 131 Y HA -0.092 4.555 4.550 0.163 0.000 0.354 131 Y C -0.178 175.825 175.900 0.171 0.000 1.024 131 Y CA -1.029 57.174 58.100 0.172 0.000 1.321 131 Y CB -1.195 37.335 38.460 0.117 0.000 1.151 131 Y HN 0.655 8.871 8.280 -0.106 0.000 0.525 132 D N 2.953 123.530 120.400 0.296 0.000 2.389 132 D HA -0.176 4.583 4.640 0.198 0.000 0.263 132 D C -0.100 176.292 176.300 0.154 0.000 1.255 132 D CA 0.869 54.986 54.000 0.195 0.000 0.914 132 D CB -0.447 40.435 40.800 0.136 0.000 1.116 132 D HN -0.176 8.371 8.370 0.295 0.000 0.502 133 L N 4.933 126.238 121.223 0.137 0.000 2.483 133 L HA -0.211 4.182 4.340 0.088 0.000 0.276 133 L C 0.333 177.239 176.870 0.060 0.000 1.213 133 L CA 1.192 56.087 54.840 0.092 0.000 0.843 133 L CB -0.207 41.901 42.059 0.081 0.000 1.107 133 L HN 0.038 8.361 8.230 0.154 0.000 0.487 134 T N -1.348 113.229 114.554 0.038 0.000 2.838 134 T HA 0.299 4.665 4.350 0.027 0.000 0.292 134 T C -0.696 174.011 174.700 0.012 0.000 1.113 134 T CA -2.822 59.293 62.100 0.024 0.000 1.008 134 T CB 2.785 71.666 68.868 0.021 0.000 1.259 134 T HN 0.689 8.832 8.240 0.032 0.117 0.520 135 E N 1.714 121.919 120.200 0.008 0.000 2.410 135 E HA -0.132 4.221 4.350 0.006 0.000 0.255 135 E C 0.571 177.169 176.600 -0.003 0.000 1.194 135 E CA 0.479 56.881 56.400 0.004 0.000 0.955 135 E CB 1.218 30.921 29.700 0.004 0.000 0.988 135 E HN 0.248 8.614 8.360 0.010 0.000 0.461 136 D N -0.162 120.235 120.400 -0.005 0.000 2.123 136 D HA -0.304 4.325 4.640 -0.019 0.000 0.196 136 D C 0.600 176.893 176.300 -0.012 0.000 0.992 136 D CA 1.737 55.730 54.000 -0.013 0.000 0.833 136 D CB -0.027 40.766 40.800 -0.012 0.000 0.954 136 D HN 0.115 8.485 8.370 -0.001 0.000 0.455 137 S N 1.440 117.136 115.700 -0.007 0.000 3.184 137 S HA -0.222 4.243 4.470 -0.008 0.000 0.376 137 S C -0.461 174.133 174.600 -0.009 0.000 1.163 137 S CA 1.469 59.664 58.200 -0.007 0.000 1.314 137 S CB -0.466 62.731 63.200 -0.004 0.000 0.962 137 S HN -0.285 8.022 8.310 -0.004 0.000 0.543 138 G N 4.897 113.690 108.800 -0.012 0.000 2.519 138 G HA2 0.115 4.068 3.960 -0.011 0.000 0.292 138 G HA3 0.115 4.066 3.960 -0.016 0.000 0.292 138 G C -3.034 171.856 174.900 -0.017 0.000 1.507 138 G CA -0.690 44.401 45.100 -0.014 0.000 0.806 138 G HN -0.252 8.030 8.290 -0.013 0.000 0.523 139 P HA 0.226 4.637 4.420 -0.016 0.000 0.271 139 P C -0.555 176.732 177.300 -0.022 0.000 1.216 139 P CA -0.201 62.889 63.100 -0.017 0.000 0.771 139 P CB 0.631 32.321 31.700 -0.016 0.000 0.864 140 S N 4.883 120.571 115.700 -0.021 0.000 2.790 140 S HA 0.108 4.561 4.470 -0.028 0.000 0.202 140 S C -0.078 174.510 174.600 -0.021 0.000 1.383 140 S CA -0.676 57.510 58.200 -0.024 0.000 1.026 140 S CB -0.541 62.645 63.200 -0.024 0.000 1.253 140 S HN 0.260 8.559 8.310 -0.018 0.000 0.489 141 S N 6.459 122.146 115.700 -0.022 0.000 4.087 141 S HA 0.095 4.555 4.470 -0.017 0.000 0.213 141 S C 0.560 175.147 174.600 -0.021 0.000 1.415 141 S CA -0.674 57.514 58.200 -0.020 0.000 0.893 141 S CB -0.610 62.578 63.200 -0.020 0.000 1.529 141 S HN 0.236 8.531 8.310 -0.025 0.000 0.457 142 G N 0.000 108.789 108.800 -0.019 0.000 5.446 142 G HA2 0.000 nan 3.960 nan 0.000 0.244 142 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 142 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 142 G HN 0.000 8.230 8.290 -0.018 0.050 0.925