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 1wfg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGHSH SDKHPVTWQP SKDGDRLIGR ILLNKRLKDG SVPRDSGAML DATA SEQUENCE GLKVVGGKMT ESGRLCAFIT KVKKGSLADT VGHLRPGDEV LEWNGRLLQG DATA SEQUENCE ATFEEVYNII LESKPEPQVE LVVSRSGPSS G 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 0.123 115.823 115.700 0.000 0.000 2.540 2 S HA 0.700 5.170 4.470 0.001 0.000 0.275 2 S C -2.039 172.561 174.600 -0.000 0.000 1.123 2 S CA -0.352 57.848 58.200 0.000 0.000 0.907 2 S CB 1.520 64.720 63.200 0.001 0.000 1.081 2 S HN 0.324 8.633 8.310 -0.000 0.000 0.476 3 S N 1.697 117.397 115.700 0.000 0.000 2.562 3 S HA 0.601 5.071 4.470 -0.001 0.000 0.274 3 S C -1.244 173.356 174.600 0.000 0.000 1.160 3 S CA 0.081 58.281 58.200 -0.000 0.000 0.933 3 S CB 1.877 65.077 63.200 -0.001 0.000 1.100 3 S HN 0.692 9.003 8.310 0.001 0.000 0.468 4 G N 2.698 111.498 108.800 -0.000 0.000 2.731 4 G HA2 0.587 4.548 3.960 0.002 0.000 0.309 4 G HA3 0.587 4.548 3.960 0.002 0.000 0.309 4 G C -1.517 173.381 174.900 -0.002 0.000 1.273 4 G CA -0.467 44.633 45.100 0.001 0.000 0.798 4 G HN 0.483 8.772 8.290 -0.001 0.000 0.509 5 S N -1.130 114.569 115.700 -0.002 0.000 4.476 5 S HA -0.022 4.442 4.470 -0.010 0.000 0.193 5 S C -0.163 174.431 174.600 -0.010 0.000 1.131 5 S CA 0.298 58.494 58.200 -0.007 0.000 1.198 5 S CB 1.139 64.334 63.200 -0.008 0.000 1.566 5 S HN 0.058 8.370 8.310 0.002 0.000 0.507 6 S N 3.289 118.989 115.700 -0.001 0.000 3.232 6 S HA -0.082 4.403 4.470 0.025 0.000 0.706 6 S C -1.252 173.332 174.600 -0.027 0.000 0.765 6 S CA 0.070 58.275 58.200 0.007 0.000 1.402 6 S CB 0.167 63.377 63.200 0.017 0.000 1.062 6 S HN 0.070 8.383 8.310 0.004 0.000 0.744 7 G N 3.472 112.258 108.800 -0.024 0.000 2.354 7 G HA2 0.036 3.887 3.960 -0.182 0.000 0.285 7 G HA3 0.036 3.957 3.960 -0.065 0.000 0.285 7 G C -1.864 173.015 174.900 -0.034 0.000 1.390 7 G CA -0.353 44.696 45.100 -0.086 0.000 1.231 7 G HN -0.013 8.287 8.290 0.017 0.000 0.603 8 H N 1.620 120.699 119.070 0.015 0.000 2.472 8 H HA 0.420 4.984 4.556 0.014 0.000 0.338 8 H C -0.840 174.510 175.328 0.037 0.000 1.133 8 H CA -1.084 54.977 56.048 0.022 0.000 1.216 8 H CB 1.505 31.282 29.762 0.025 0.000 1.497 8 H HN -0.141 7.774 8.280 -0.608 0.000 0.500 9 S N 0.706 116.515 115.700 0.182 0.000 2.580 9 S HA -0.094 4.431 4.470 0.091 0.000 0.274 9 S C -0.214 174.521 174.600 0.225 0.000 1.329 9 S CA -0.098 58.183 58.200 0.135 0.000 1.036 9 S CB 0.973 64.213 63.200 0.066 0.000 0.919 9 S HN 0.073 8.479 8.310 0.160 0.000 0.515 10 H N 2.738 121.851 119.070 0.071 0.000 2.479 10 H HA 0.156 4.776 4.556 0.108 0.000 0.335 10 H C -0.458 174.879 175.328 0.016 0.000 1.142 10 H CA -0.703 55.386 56.048 0.068 0.000 1.234 10 H CB 2.025 31.821 29.762 0.056 0.000 1.503 10 H HN 0.148 8.548 8.280 0.200 0.000 0.510 11 S N 4.278 119.737 115.700 -0.403 0.000 2.632 11 S HA -0.107 4.267 4.470 -0.161 0.000 0.254 11 S C -1.297 173.211 174.600 -0.155 0.000 1.291 11 S CA 0.328 58.374 58.200 -0.256 0.000 0.974 11 S CB 0.505 63.547 63.200 -0.263 0.000 1.016 11 S HN -0.015 7.824 8.310 -0.785 0.000 0.579 12 D N -0.834 119.509 120.400 -0.096 0.000 3.205 12 D HA -0.247 4.475 4.640 0.137 0.000 0.227 12 D C -0.764 175.534 176.300 -0.004 0.000 1.171 12 D CA 1.228 55.249 54.000 0.035 0.000 0.929 12 D CB -0.038 40.823 40.800 0.102 0.000 0.900 12 D HN 0.058 8.369 8.370 -0.099 0.000 0.404 13 K N 0.012 120.236 120.400 -0.293 0.000 2.655 13 K HA 0.226 4.532 4.320 -0.023 0.000 0.213 13 K C -1.153 175.345 176.600 -0.171 0.000 1.126 13 K CA -0.221 55.958 56.287 -0.181 0.000 1.076 13 K CB -0.822 31.582 32.500 -0.160 0.000 1.644 13 K HN 0.170 8.021 8.250 -0.665 0.000 0.523 14 H N -0.528 118.547 119.070 0.008 0.000 3.163 14 H HA 0.183 4.749 4.556 0.015 0.000 0.298 14 H C -2.649 172.674 175.328 -0.008 0.000 1.187 14 H CA -1.567 54.486 56.048 0.007 0.000 1.525 14 H CB -0.097 29.671 29.762 0.010 0.000 2.172 14 H HN -0.250 8.216 8.280 0.309 0.000 0.397 15 P HA -0.033 4.386 4.420 -0.002 0.000 0.215 15 P C -0.867 176.405 177.300 -0.048 0.000 1.157 15 P CA 0.530 63.639 63.100 0.015 0.000 0.856 15 P CB 0.662 32.369 31.700 0.013 0.000 0.786 16 V N -1.534 118.380 119.914 -0.000 0.000 2.427 16 V HA 0.331 4.604 4.120 -0.128 -0.229 0.286 16 V C -0.720 175.327 176.094 -0.078 0.000 1.034 16 V CA -1.027 61.257 62.300 -0.027 0.000 0.893 16 V CB 1.819 33.731 31.823 0.149 0.000 0.982 16 V HN -0.725 7.503 8.190 0.065 0.000 0.452 17 T N 3.181 117.587 114.554 -0.247 0.000 3.071 17 T HA 0.373 4.686 4.350 -0.062 0.000 0.311 17 T C -2.558 171.950 174.700 -0.319 0.000 1.042 17 T CA -1.291 60.670 62.100 -0.232 0.000 1.028 17 T CB 2.138 70.770 68.868 -0.393 0.000 1.068 17 T HN 0.847 8.730 8.240 -0.405 0.114 0.451 18 W N 5.909 127.172 121.300 -0.061 0.000 2.336 18 W HA 0.510 5.280 4.660 -0.038 -0.133 0.315 18 W C -1.058 175.441 176.519 -0.034 0.000 1.016 18 W CA -0.891 56.431 57.345 -0.039 0.000 1.318 18 W CB 1.370 30.816 29.460 -0.023 0.000 1.247 18 W HN 0.668 8.987 8.180 0.232 0.000 0.414 19 Q N 2.594 122.462 119.800 0.113 0.000 2.423 19 Q HA 0.617 5.014 4.340 0.096 0.000 0.278 19 Q C -2.398 173.645 176.000 0.072 0.000 1.097 19 Q CA -3.007 52.839 55.803 0.073 0.000 0.809 19 Q CB 1.670 30.415 28.738 0.012 0.000 1.391 19 Q HN 0.587 8.878 8.270 0.035 0.000 0.428 20 P HA 0.221 4.819 4.420 0.069 -0.137 0.274 20 P C -0.549 176.770 177.300 0.032 0.000 1.246 20 P CA -0.997 62.135 63.100 0.054 0.000 0.795 20 P CB 1.038 32.766 31.700 0.046 0.000 1.006 21 S N 0.553 116.271 115.700 0.030 0.000 2.640 21 S HA -0.081 4.395 4.470 0.010 0.000 0.262 21 S C 1.311 175.919 174.600 0.015 0.000 1.232 21 S CA -0.223 57.988 58.200 0.018 0.000 0.988 21 S CB 1.215 64.427 63.200 0.020 0.000 1.034 21 S HN 0.283 8.516 8.310 0.038 0.099 0.569 22 K N -0.333 120.073 120.400 0.010 0.000 2.074 22 K HA -0.265 4.059 4.320 0.007 0.000 0.209 22 K C 1.236 177.843 176.600 0.011 0.000 1.048 22 K CA 2.435 58.727 56.287 0.009 0.000 0.926 22 K CB -0.318 32.186 32.500 0.006 0.000 0.713 22 K HN 0.318 8.573 8.250 0.008 0.000 0.444 23 D N -4.304 116.104 120.400 0.014 0.000 2.087 23 D HA -0.082 4.565 4.640 0.013 0.000 0.201 23 D C 1.299 177.609 176.300 0.017 0.000 0.980 23 D CA 0.955 54.964 54.000 0.015 0.000 0.849 23 D CB 1.063 41.873 40.800 0.016 0.000 1.001 23 D HN -0.489 7.892 8.370 0.015 -0.002 0.452 24 G N -2.038 106.775 108.800 0.022 0.000 2.797 24 G HA2 -0.263 3.714 3.960 0.028 0.000 0.195 24 G HA3 -0.263 3.710 3.960 0.022 0.000 0.195 24 G C 0.128 175.046 174.900 0.029 0.000 1.026 24 G CA -0.010 45.105 45.100 0.025 0.000 0.759 24 G HN -0.525 7.779 8.290 0.024 0.000 0.475 25 D N 1.067 121.483 120.400 0.026 0.000 2.265 25 D HA -0.258 4.397 4.640 0.025 0.000 0.208 25 D C -0.241 176.082 176.300 0.037 0.000 0.977 25 D CA 2.195 56.211 54.000 0.028 0.000 0.871 25 D CB 0.049 40.863 40.800 0.025 0.000 0.925 25 D HN 0.150 8.534 8.370 0.023 0.000 0.485 26 R N -3.509 117.016 120.500 0.041 0.000 2.732 26 R HA 0.425 4.900 4.340 0.059 -0.100 0.278 26 R C -1.833 174.507 176.300 0.067 0.000 0.976 26 R CA -1.505 54.628 56.100 0.054 0.000 0.963 26 R CB 2.872 33.200 30.300 0.047 0.000 1.150 26 R HN -0.744 7.503 8.270 0.036 0.044 0.478 27 L N 2.733 124.015 121.223 0.097 0.000 2.349 27 L HA 0.349 4.758 4.340 0.115 0.000 0.278 27 L C -2.265 174.694 176.870 0.149 0.000 0.996 27 L CA -1.583 53.343 54.840 0.142 0.000 0.825 27 L CB 3.208 45.379 42.059 0.187 0.000 1.243 27 L HN 1.040 9.218 8.230 0.104 0.114 0.412 28 I N 5.371 125.992 120.570 0.086 0.000 2.291 28 I HA 0.390 4.699 4.170 -0.012 -0.146 0.290 28 I C -0.628 175.407 176.117 -0.137 0.000 1.050 28 I CA -2.968 58.323 61.300 -0.015 0.000 1.245 28 I CB -0.708 37.267 38.000 -0.041 0.000 1.405 28 I HN 1.230 9.374 8.210 0.076 0.111 0.478 29 G N 7.293 115.870 108.800 -0.371 0.000 2.322 29 G HA2 0.475 3.866 3.960 -1.183 0.000 0.309 29 G HA3 0.475 2.823 3.960 -2.686 0.000 0.309 29 G C -2.536 171.785 174.900 -0.965 0.000 1.121 29 G CA -1.211 43.116 45.100 -1.288 0.000 0.886 29 G HN 0.725 8.764 8.290 -0.239 0.108 0.447 30 R N 5.424 125.408 120.500 -0.861 0.000 2.310 30 R HA 0.544 4.734 4.340 -0.450 -0.120 0.324 30 R C -1.525 174.486 176.300 -0.483 0.000 0.955 30 R CA -0.996 54.787 56.100 -0.529 0.000 0.830 30 R CB 2.898 32.979 30.300 -0.366 0.000 1.154 30 R HN 1.242 8.823 8.270 -0.925 0.134 0.458 31 I N 4.181 124.528 120.570 -0.371 0.000 2.648 31 I HA 0.142 4.191 4.170 -0.202 0.000 0.304 31 I C -2.395 173.584 176.117 -0.229 0.000 1.009 31 I CA -1.144 60.009 61.300 -0.245 0.000 1.114 31 I CB 3.437 41.335 38.000 -0.169 0.000 1.293 31 I HN 0.244 8.134 8.210 -0.352 0.109 0.449 32 L N 4.428 125.548 121.223 -0.171 0.000 2.445 32 L HA 0.827 5.245 4.340 -0.236 -0.220 0.262 32 L C -2.280 174.505 176.870 -0.141 0.000 0.974 32 L CA -1.515 53.221 54.840 -0.173 0.000 0.822 32 L CB 3.392 45.375 42.059 -0.127 0.000 1.339 32 L HN 0.136 8.294 8.230 -0.120 0.000 0.409 33 L N 1.765 122.890 121.223 -0.162 0.000 2.422 33 L HA 0.355 4.639 4.340 -0.093 0.000 0.264 33 L C -2.546 174.267 176.870 -0.096 0.000 0.984 33 L CA -0.909 53.858 54.840 -0.121 0.000 0.819 33 L CB 4.191 46.170 42.059 -0.134 0.000 1.330 33 L HN 0.601 8.592 8.230 -0.201 0.118 0.410 34 N N -0.225 118.436 118.700 -0.064 0.000 2.457 34 N HA 0.351 5.147 4.740 -0.053 -0.088 0.290 34 N C -0.826 174.664 175.510 -0.034 0.000 1.232 34 N CA -1.352 51.670 53.050 -0.047 0.000 0.852 34 N CB 2.433 40.899 38.487 -0.035 0.000 1.313 34 N HN 0.106 8.452 8.380 -0.056 0.000 0.522 35 K N -2.027 118.358 120.400 -0.025 0.000 2.703 35 K HA 0.104 4.415 4.320 -0.015 0.000 0.196 35 K C -0.842 175.750 176.600 -0.013 0.000 1.457 35 K CA 0.197 56.474 56.287 -0.016 0.000 1.115 35 K CB 2.291 34.785 32.500 -0.010 0.000 1.661 35 K HN -0.001 8.233 8.250 -0.025 0.000 0.552 36 R N 1.126 121.617 120.500 -0.014 0.000 2.730 36 R HA -0.336 4.105 4.340 -0.011 -0.107 0.327 36 R C 0.896 177.189 176.300 -0.012 0.000 0.825 36 R CA 0.768 56.861 56.100 -0.013 0.000 1.130 36 R CB -1.118 29.172 30.300 -0.016 0.000 0.883 36 R HN -0.309 8.049 8.270 -0.017 -0.098 0.407 37 L N 5.731 126.948 121.223 -0.009 0.000 2.424 37 L HA -0.345 3.990 4.340 -0.008 0.000 0.274 37 L C 1.119 177.984 176.870 -0.009 0.000 1.284 37 L CA 1.115 55.950 54.840 -0.008 0.000 0.819 37 L CB 0.229 42.284 42.059 -0.006 0.000 1.081 37 L HN 0.561 8.669 8.230 -0.008 0.117 0.577 38 K N -2.154 118.241 120.400 -0.008 0.000 2.059 38 K HA -0.437 3.877 4.320 -0.009 0.000 0.212 38 K C 1.357 177.951 176.600 -0.010 0.000 1.050 38 K CA 2.908 59.190 56.287 -0.008 0.000 0.927 38 K CB -0.199 32.297 32.500 -0.007 0.000 0.714 38 K HN 0.221 8.467 8.250 -0.007 0.000 0.447 39 D N -4.336 116.058 120.400 -0.009 0.000 2.158 39 D HA -0.180 4.453 4.640 -0.010 0.000 0.197 39 D C 0.586 176.878 176.300 -0.012 0.000 0.995 39 D CA 1.192 55.186 54.000 -0.010 0.000 0.846 39 D CB 0.044 40.839 40.800 -0.008 0.000 0.941 39 D HN -0.119 8.252 8.370 -0.008 -0.006 0.456 40 G N -2.404 106.389 108.800 -0.012 0.000 2.186 40 G HA2 -0.255 3.743 3.960 -0.016 0.000 0.130 40 G HA3 -0.255 3.695 3.960 -0.017 0.000 0.130 40 G C -1.683 173.209 174.900 -0.013 0.000 1.031 40 G CA -0.339 44.752 45.100 -0.015 0.000 0.697 40 G HN -0.129 8.020 8.290 -0.011 0.135 0.494 41 S N -0.222 115.472 115.700 -0.010 0.000 2.557 41 S HA 0.218 4.683 4.470 -0.009 0.000 0.291 41 S C -0.944 173.652 174.600 -0.007 0.000 1.116 41 S CA -1.252 56.943 58.200 -0.008 0.000 0.992 41 S CB 2.799 65.995 63.200 -0.007 0.000 1.028 41 S HN -0.502 7.847 8.310 -0.010 -0.045 0.484 42 V N 6.358 126.269 119.914 -0.006 0.000 2.637 42 V HA -0.056 4.061 4.120 -0.005 0.000 0.296 42 V C -0.979 175.115 176.094 -0.001 0.000 1.046 42 V CA -1.064 61.234 62.300 -0.003 0.000 1.066 42 V CB -0.284 31.538 31.823 -0.002 0.000 0.968 42 V HN 0.394 8.581 8.190 -0.006 0.000 0.483 43 P HA 0.142 4.562 4.420 0.001 0.000 0.297 43 P C -0.503 176.799 177.300 0.004 0.000 1.303 43 P CA -1.109 61.991 63.100 0.001 0.000 0.753 43 P CB 0.846 32.547 31.700 0.001 0.000 1.281 44 R N -2.299 118.203 120.500 0.004 0.000 2.193 44 R HA -0.198 4.146 4.340 0.006 0.000 0.229 44 R C -1.179 175.126 176.300 0.008 0.000 1.110 44 R CA 1.695 57.799 56.100 0.006 0.000 0.988 44 R CB -0.193 30.110 30.300 0.006 0.000 0.871 44 R HN 0.272 8.544 8.270 0.004 0.000 0.458 45 D N -4.939 115.466 120.400 0.008 0.000 2.390 45 D HA -0.014 4.632 4.640 0.011 0.000 0.121 45 D C -1.026 175.279 176.300 0.008 0.000 0.990 45 D CA 0.177 54.183 54.000 0.010 0.000 1.316 45 D CB -0.294 40.513 40.800 0.011 0.000 3.093 45 D HN -0.521 7.818 8.370 0.006 0.035 0.702 46 S N 3.559 119.264 115.700 0.008 0.000 2.489 46 S HA 0.047 4.520 4.470 0.005 0.000 0.237 46 S C 0.382 174.987 174.600 0.008 0.000 1.220 46 S CA -0.674 57.530 58.200 0.006 0.000 1.231 46 S CB -0.294 62.907 63.200 0.001 0.000 0.900 46 S HN 0.119 8.434 8.310 0.009 0.000 0.492 47 G N 0.742 109.548 108.800 0.011 0.000 2.858 47 G HA2 -0.202 3.765 3.960 0.011 0.000 0.266 47 G HA3 -0.202 3.766 3.960 0.013 0.000 0.266 47 G C 0.343 175.256 174.900 0.021 0.000 1.023 47 G CA -0.719 44.389 45.100 0.014 0.000 1.172 47 G HN -0.728 7.503 8.290 0.011 0.066 0.523 48 A N 4.329 127.159 122.820 0.016 0.000 1.948 48 A HA -0.320 4.018 4.320 0.030 0.000 0.220 48 A C 1.109 178.706 177.584 0.021 0.000 1.177 48 A CA 2.283 54.330 52.037 0.017 0.000 0.636 48 A CB 0.196 19.196 19.000 0.001 0.000 0.815 48 A HN 0.416 8.573 8.150 0.011 0.000 0.449 49 M N -1.974 117.627 119.600 0.002 0.000 2.568 49 M HA -0.067 4.402 4.480 -0.019 0.000 0.226 49 M C -0.188 176.152 176.300 0.067 0.000 1.148 49 M CA 0.165 55.465 55.300 -0.000 0.000 1.007 49 M CB -0.520 32.052 32.600 -0.047 0.000 1.651 49 M HN -0.275 8.009 8.290 -0.003 0.004 0.488 50 L N -3.525 117.737 121.223 0.065 0.000 3.412 50 L HA -0.532 3.884 4.340 0.035 -0.056 0.253 50 L C 0.576 177.464 176.870 0.031 0.000 4.367 50 L CA 3.436 58.308 54.840 0.054 0.000 0.793 50 L CB -2.078 40.031 42.059 0.084 0.000 3.488 50 L HN 0.982 9.002 8.230 0.052 0.241 0.786 51 G N -5.656 103.168 108.800 0.039 0.000 3.845 51 G HA2 -0.079 3.893 3.960 0.020 0.000 0.198 51 G HA3 -0.079 3.893 3.960 0.019 0.000 0.198 51 G C -1.357 173.563 174.900 0.034 0.000 0.890 51 G CA 0.225 45.341 45.100 0.026 0.000 0.885 51 G HN 0.225 8.486 8.290 0.057 0.064 0.407 52 L N 0.071 121.326 121.223 0.053 0.000 2.343 52 L HA 0.554 5.008 4.340 0.049 -0.085 0.275 52 L C -1.756 175.143 176.870 0.048 0.000 1.056 52 L CA -0.999 53.877 54.840 0.060 0.000 0.804 52 L CB 1.016 43.124 42.059 0.083 0.000 1.203 52 L HN -0.708 7.563 8.230 0.068 0.000 0.440 53 K N 2.154 122.576 120.400 0.037 0.000 2.159 53 K HA 0.347 4.647 4.320 -0.032 0.000 0.266 53 K C -1.091 175.518 176.600 0.013 0.000 0.975 53 K CA -1.593 54.698 56.287 0.007 0.000 0.865 53 K CB 2.432 34.943 32.500 0.018 0.000 1.087 53 K HN 0.667 8.832 8.250 0.047 0.113 0.446 54 V N 5.277 125.159 119.914 -0.053 0.000 2.540 54 V HA 0.211 4.346 4.120 0.025 0.000 0.302 54 V C -1.236 174.817 176.094 -0.069 0.000 1.035 54 V CA -1.060 61.208 62.300 -0.053 0.000 0.873 54 V CB 2.467 34.217 31.823 -0.122 0.000 0.992 54 V HN 0.265 8.379 8.190 -0.127 0.000 0.428 55 V N 7.068 127.001 119.914 0.031 0.000 2.350 55 V HA 0.264 4.410 4.120 0.043 0.000 0.285 55 V C -1.257 174.901 176.094 0.107 0.000 1.014 55 V CA -1.336 61.024 62.300 0.101 0.000 0.831 55 V CB 1.731 33.675 31.823 0.202 0.000 1.000 55 V HN 0.299 8.538 8.190 0.082 0.000 0.433 56 G N 3.752 112.570 108.800 0.029 0.000 2.642 56 G HA2 0.423 4.386 3.960 0.004 0.000 0.291 56 G HA3 0.423 4.343 3.960 -0.067 0.000 0.291 56 G C -0.638 174.380 174.900 0.198 0.000 1.345 56 G CA -1.921 43.198 45.100 0.031 0.000 1.043 56 G HN 0.112 8.342 8.290 -0.101 0.000 0.528 57 G N -1.664 107.221 108.800 0.143 0.000 2.200 57 G HA2 -0.494 3.640 3.960 0.125 0.000 0.267 57 G HA3 -0.494 3.707 3.960 0.254 -0.089 0.267 57 G C -0.227 174.786 174.900 0.189 0.000 0.993 57 G CA 0.768 45.978 45.100 0.183 0.000 0.701 57 G HN -0.262 8.065 8.290 0.062 0.000 0.524 58 K N 0.416 120.950 120.400 0.223 0.000 2.379 58 K HA -0.105 4.328 4.320 0.188 0.000 0.284 58 K C -0.455 176.270 176.600 0.207 0.000 1.044 58 K CA 0.340 56.773 56.287 0.243 0.000 0.974 58 K CB 0.616 33.343 32.500 0.378 0.000 0.962 58 K HN -0.830 7.494 8.250 0.219 0.057 0.474 59 M N 6.144 125.821 119.600 0.130 0.000 2.143 59 M HA 0.120 4.792 4.480 0.105 -0.129 0.348 59 M C 0.651 177.002 176.300 0.084 0.000 1.375 59 M CA -1.174 54.184 55.300 0.095 0.000 1.124 59 M CB -0.926 31.707 32.600 0.055 0.000 1.669 59 M HN 0.341 8.692 8.290 0.102 0.000 0.469 60 T N 3.800 118.416 114.554 0.104 0.000 2.833 60 T HA 0.185 4.554 4.350 0.033 0.000 0.312 60 T C 0.457 175.180 174.700 0.039 0.000 1.085 60 T CA -0.712 61.433 62.100 0.075 0.000 0.955 60 T CB 1.036 69.985 68.868 0.134 0.000 1.353 60 T HN 0.596 8.908 8.240 0.120 0.000 0.544 61 E N -3.093 117.123 120.200 0.027 0.000 2.479 61 E HA 0.035 4.393 4.350 0.013 0.000 0.193 61 E C 0.337 176.952 176.600 0.025 0.000 1.049 61 E CA 1.422 57.832 56.400 0.017 0.000 0.870 61 E CB -0.451 29.252 29.700 0.005 0.000 0.944 61 E HN 0.362 8.739 8.360 0.028 0.000 0.492 62 S N -0.755 114.968 115.700 0.038 0.000 2.540 62 S HA 0.111 4.598 4.470 0.029 0.000 0.218 62 S C 0.099 174.721 174.600 0.037 0.000 0.977 62 S CA -0.331 57.891 58.200 0.037 0.000 0.918 62 S CB 0.126 63.353 63.200 0.045 0.000 0.806 62 S HN -0.519 7.767 8.310 0.051 0.054 0.496 63 G N -0.148 108.676 108.800 0.040 0.000 2.159 63 G HA2 -0.450 3.531 3.960 0.035 0.000 0.256 63 G HA3 -0.450 3.528 3.960 0.030 0.000 0.256 63 G C -0.458 174.469 174.900 0.045 0.000 0.977 63 G CA 0.370 45.492 45.100 0.037 0.000 0.652 63 G HN -0.742 7.517 8.290 0.042 0.056 0.531 64 R N -0.671 119.864 120.500 0.058 0.000 2.691 64 R HA 0.370 4.740 4.340 0.050 0.000 0.259 64 R C -1.302 175.050 176.300 0.088 0.000 1.048 64 R CA -1.784 54.354 56.100 0.063 0.000 1.086 64 R CB 2.692 33.029 30.300 0.061 0.000 1.166 64 R HN -0.516 7.741 8.270 0.064 0.052 0.526 65 L N -0.973 120.295 121.223 0.075 0.000 2.331 65 L HA 0.942 5.611 4.340 0.130 -0.251 0.275 65 L C 0.178 177.080 176.870 0.053 0.000 1.022 65 L CA -1.305 53.587 54.840 0.087 0.000 0.812 65 L CB 2.146 44.244 42.059 0.065 0.000 1.257 65 L HN 0.291 8.553 8.230 0.054 0.000 0.435 66 C N -0.289 119.035 119.300 0.039 0.000 3.241 66 C HA 0.152 4.479 4.460 -0.222 0.000 0.348 66 C C -2.224 172.437 174.990 -0.548 0.000 1.180 66 C CA -0.038 58.821 59.018 -0.266 0.000 1.273 66 C CB 4.669 32.228 27.740 -0.302 0.000 1.620 66 C HN 0.018 8.332 8.230 0.141 0.000 0.510 67 A N 1.890 124.323 122.820 -0.646 0.000 2.290 67 A HA 0.674 5.071 4.320 -0.213 -0.204 0.310 67 A C -1.588 175.567 177.584 -0.715 0.000 1.202 67 A CA -1.510 50.253 52.037 -0.457 0.000 0.837 67 A CB 1.586 20.451 19.000 -0.225 0.000 1.139 67 A HN 0.745 8.583 8.150 -0.520 0.000 0.509 68 F N 0.487 120.466 119.950 0.048 0.000 2.576 68 F HA 0.536 5.246 4.527 0.066 -0.143 0.313 68 F C -0.495 175.339 175.800 0.056 0.000 1.078 68 F CA -1.780 56.255 58.000 0.058 0.000 0.921 68 F CB 4.667 43.700 39.000 0.055 0.000 1.232 68 F HN 0.131 8.539 8.300 0.179 0.000 0.459 69 I N 2.781 123.494 120.570 0.239 0.000 2.517 69 I HA 0.032 4.424 4.170 0.131 -0.144 0.285 69 I C 1.255 177.461 176.117 0.147 0.000 1.106 69 I CA 1.209 62.607 61.300 0.162 0.000 1.402 69 I CB -0.282 37.808 38.000 0.150 0.000 1.399 69 I HN 0.621 8.875 8.210 0.257 0.110 0.535 70 T N 7.554 122.177 114.554 0.115 0.000 2.983 70 T HA -0.038 4.369 4.350 0.095 0.000 0.250 70 T C -0.376 174.367 174.700 0.072 0.000 1.037 70 T CA 0.853 63.009 62.100 0.093 0.000 1.142 70 T CB 0.814 69.737 68.868 0.091 0.000 0.876 70 T HN 0.409 8.709 8.240 0.101 0.000 0.455 71 K N 0.129 120.569 120.400 0.067 0.000 2.551 71 K HA 0.275 4.628 4.320 0.055 0.000 0.269 71 K C -2.621 174.013 176.600 0.057 0.000 0.949 71 K CA -0.178 56.142 56.287 0.056 0.000 0.849 71 K CB 3.799 36.326 32.500 0.045 0.000 1.411 71 K HN -0.829 7.462 8.250 0.069 0.000 0.432 72 V N 1.933 121.879 119.914 0.053 0.000 2.482 72 V HA 0.135 4.287 4.120 0.053 0.000 0.295 72 V C -1.121 174.996 176.094 0.039 0.000 1.026 72 V CA -1.911 60.420 62.300 0.052 0.000 0.856 72 V CB 2.060 33.921 31.823 0.064 0.000 1.001 72 V HN 0.284 8.503 8.190 0.048 0.000 0.424 73 K N 8.926 129.345 120.400 0.032 0.000 2.485 73 K HA -0.154 4.181 4.320 0.024 0.000 0.277 73 K C -1.297 175.316 176.600 0.021 0.000 0.990 73 K CA 0.611 56.912 56.287 0.024 0.000 0.994 73 K CB 1.064 33.575 32.500 0.019 0.000 0.906 73 K HN -0.033 8.125 8.250 0.034 0.112 0.488 74 K N 4.491 124.903 120.400 0.019 0.000 2.250 74 K HA -0.128 4.457 4.320 0.022 -0.251 0.280 74 K C 0.046 176.654 176.600 0.013 0.000 1.098 74 K CA -0.151 56.148 56.287 0.019 0.000 0.916 74 K CB -0.652 31.861 32.500 0.021 0.000 1.209 74 K HN 0.061 8.322 8.250 0.019 0.000 0.461 75 G N 6.190 114.994 108.800 0.007 0.000 2.309 75 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.183 75 G HA3 -0.319 3.644 3.960 0.005 0.000 0.183 75 G C -1.272 173.623 174.900 -0.007 0.000 1.063 75 G CA -0.054 45.046 45.100 0.000 0.000 0.768 75 G HN 0.185 8.738 8.290 0.005 -0.260 0.490 76 S N -1.360 114.331 115.700 -0.015 0.000 2.697 76 S HA 0.632 5.093 4.470 -0.014 0.000 0.289 76 S C 0.160 174.737 174.600 -0.038 0.000 1.149 76 S CA -2.715 55.474 58.200 -0.017 0.000 0.850 76 S CB 1.548 64.746 63.200 -0.002 0.000 1.151 76 S HN -0.618 7.681 8.310 -0.019 0.000 0.491 77 L N 2.796 123.999 121.223 -0.033 0.000 1.957 77 L HA -0.245 4.057 4.340 -0.063 0.000 0.228 77 L C 1.473 178.302 176.870 -0.069 0.000 1.086 77 L CA 3.555 58.364 54.840 -0.051 0.000 0.796 77 L CB -0.811 41.227 42.059 -0.035 0.000 0.900 77 L HN 0.461 8.680 8.230 -0.019 0.000 0.439 78 A N -4.534 118.266 122.820 -0.033 0.000 3.052 78 A HA -0.188 4.109 4.320 -0.038 0.000 0.266 78 A C -1.180 176.394 177.584 -0.015 0.000 1.855 78 A CA 1.071 53.098 52.037 -0.017 0.000 1.473 78 A CB -1.757 17.262 19.000 0.032 0.000 1.038 78 A HN -0.005 8.139 8.150 -0.010 0.000 0.619 79 D N -1.553 118.798 120.400 -0.082 0.000 1.068 79 D HA 0.005 4.642 4.640 -0.005 0.000 0.853 79 D C 1.077 177.238 176.300 -0.232 0.000 0.459 79 D CA 1.752 55.709 54.000 -0.071 0.000 1.343 79 D CB 0.994 41.783 40.800 -0.019 0.000 1.269 79 D HN 0.050 8.349 8.370 -0.152 -0.021 0.405 80 T N -0.561 113.842 114.554 -0.251 0.000 2.976 80 T HA 0.018 4.227 4.350 -0.234 0.000 0.257 80 T C 1.281 175.640 174.700 -0.569 0.000 1.051 80 T CA 3.645 65.566 62.100 -0.298 0.000 1.141 80 T CB 1.185 69.987 68.868 -0.111 0.000 0.881 80 T HN 0.304 8.340 8.240 -0.163 0.106 0.461 81 V N -3.347 116.320 119.914 -0.411 0.000 2.922 81 V HA 0.379 4.371 4.120 -0.214 0.000 0.242 81 V C 1.270 177.218 176.094 -0.243 0.000 1.094 81 V CA -0.338 61.797 62.300 -0.274 0.000 1.106 81 V CB 0.534 32.290 31.823 -0.112 0.000 0.799 81 V HN -0.265 7.759 8.190 -0.277 0.000 0.474 82 G N -2.434 106.239 108.800 -0.211 0.000 2.411 82 G HA2 -0.008 3.965 3.960 0.022 0.000 0.213 82 G HA3 -0.008 3.936 3.960 -0.026 0.000 0.213 82 G C -0.671 174.307 174.900 0.130 0.000 1.166 82 G CA 0.789 45.871 45.100 -0.030 0.000 0.802 82 G HN -0.074 8.143 8.290 -0.215 -0.056 0.533 83 H N -4.663 114.466 119.070 0.099 0.000 3.211 83 H HA -0.451 4.300 4.556 0.065 -0.155 0.240 83 H C -1.036 174.366 175.328 0.123 0.000 1.148 83 H CA 0.094 56.201 56.048 0.099 0.000 1.160 83 H CB -2.495 27.329 29.762 0.104 0.000 1.232 83 H HN -0.098 8.007 8.280 -0.262 0.018 0.321 84 L N -3.388 117.956 121.223 0.203 0.000 2.483 84 L HA -0.268 4.244 4.340 0.286 0.000 0.277 84 L C 0.130 177.088 176.870 0.146 0.000 1.248 84 L CA 1.757 56.717 54.840 0.201 0.000 0.825 84 L CB 0.241 42.393 42.059 0.155 0.000 1.096 84 L HN -0.377 7.882 8.230 0.135 0.053 0.512 85 R N -3.528 117.057 120.500 0.140 0.000 2.734 85 R HA 0.415 4.808 4.340 0.088 0.000 0.271 85 R C -2.942 173.420 176.300 0.105 0.000 1.021 85 R CA -2.084 54.076 56.100 0.100 0.000 0.893 85 R CB 3.129 33.471 30.300 0.071 0.000 1.244 85 R HN -0.018 8.354 8.270 0.170 0.000 0.464 86 P HA -0.127 4.506 4.420 0.103 -0.152 0.281 86 P C -0.208 177.142 177.300 0.082 0.000 1.286 86 P CA -0.099 63.052 63.100 0.085 0.000 0.772 86 P CB -0.521 31.218 31.700 0.063 0.000 0.862 87 G N 5.307 114.175 108.800 0.113 0.000 2.425 87 G HA2 -0.233 3.775 3.960 0.079 0.000 0.177 87 G HA3 -0.233 3.771 3.960 0.073 0.000 0.177 87 G C -0.679 174.322 174.900 0.169 0.000 0.999 87 G CA -0.186 44.977 45.100 0.105 0.000 0.723 87 G HN 0.052 8.430 8.290 0.147 0.000 0.491 88 D N 1.279 121.800 120.400 0.200 0.000 2.348 88 D HA 0.227 5.005 4.640 0.229 0.000 0.249 88 D C -1.627 174.843 176.300 0.284 0.000 1.110 88 D CA -0.563 53.579 54.000 0.237 0.000 0.967 88 D CB 2.569 43.514 40.800 0.242 0.000 1.139 88 D HN -0.795 7.684 8.370 0.180 0.000 0.466 89 E N 1.570 121.903 120.200 0.222 0.000 2.182 89 E HA 0.386 4.877 4.350 0.003 -0.139 0.258 89 E C -1.317 175.269 176.600 -0.023 0.000 0.879 89 E CA -1.306 55.129 56.400 0.059 0.000 0.754 89 E CB 2.280 32.017 29.700 0.062 0.000 1.162 89 E HN 0.169 8.653 8.360 0.207 0.000 0.419 90 V N 8.467 128.343 119.914 -0.064 0.000 2.381 90 V HA -0.255 3.964 4.120 0.014 -0.091 0.257 90 V C -0.362 175.697 176.094 -0.058 0.000 1.057 90 V CA 1.207 63.501 62.300 -0.011 0.000 1.013 90 V CB -0.898 30.972 31.823 0.078 0.000 1.069 90 V HN 0.277 8.406 8.190 -0.103 0.000 0.484 91 L N 7.415 128.610 121.223 -0.046 0.000 1.988 91 L HA -0.129 4.166 4.340 -0.075 0.000 0.207 91 L C 0.727 177.585 176.870 -0.020 0.000 1.071 91 L CA 2.874 57.684 54.840 -0.049 0.000 0.744 91 L CB 0.013 42.046 42.059 -0.043 0.000 0.893 91 L HN 0.906 9.011 8.230 -0.040 0.101 0.433 92 E N -6.804 113.395 120.200 -0.001 0.000 2.339 92 E HA 0.471 5.012 4.350 0.048 -0.162 0.262 92 E C -1.917 174.755 176.600 0.119 0.000 0.934 92 E CA -1.538 54.884 56.400 0.037 0.000 0.802 92 E CB 4.024 33.722 29.700 -0.004 0.000 1.275 92 E HN -0.291 7.950 8.360 -0.023 0.105 0.427 93 W N 0.632 121.887 121.300 -0.075 0.000 2.740 93 W HA 0.218 4.925 4.660 -0.079 -0.094 0.316 93 W C -1.051 175.432 176.519 -0.061 0.000 1.020 93 W CA -0.771 56.530 57.345 -0.074 0.000 1.278 93 W CB 2.066 31.479 29.460 -0.078 0.000 1.224 93 W HN 0.619 8.876 8.180 0.181 0.032 0.393 94 N N 8.251 126.833 118.700 -0.198 0.000 2.753 94 N HA -0.418 4.243 4.740 -0.203 -0.043 0.251 94 N C -0.520 174.978 175.510 -0.020 0.000 1.097 94 N CA 1.750 54.724 53.050 -0.127 0.000 0.786 94 N CB -1.105 37.362 38.487 -0.034 0.000 1.137 94 N HN 1.383 9.426 8.380 -0.349 0.127 0.566 95 G N -6.073 102.724 108.800 -0.006 0.000 2.184 95 G HA2 -0.470 3.481 3.960 -0.014 0.000 0.206 95 G HA3 -0.470 3.490 3.960 0.001 0.000 0.206 95 G C -1.096 173.824 174.900 0.034 0.000 0.995 95 G CA -0.202 44.901 45.100 0.004 0.000 0.651 95 G HN 0.333 8.568 8.290 -0.012 0.048 0.511 96 R N 1.431 121.980 120.500 0.082 0.000 2.196 96 R HA 0.228 4.596 4.340 0.048 0.000 0.340 96 R C -1.119 175.220 176.300 0.064 0.000 1.043 96 R CA -1.270 54.877 56.100 0.078 0.000 0.883 96 R CB 0.057 30.423 30.300 0.109 0.000 1.078 96 R HN 0.054 8.187 8.270 0.127 0.214 0.462 97 L N 6.442 127.681 121.223 0.027 0.000 2.455 97 L HA -0.125 4.359 4.340 0.010 -0.138 0.272 97 L C -0.129 176.739 176.870 -0.004 0.000 1.174 97 L CA 1.282 56.127 54.840 0.008 0.000 0.869 97 L CB 0.698 42.756 42.059 -0.001 0.000 1.130 97 L HN 0.562 8.804 8.230 0.019 0.000 0.474 98 L N 3.974 125.185 121.223 -0.020 0.000 2.463 98 L HA 0.125 4.435 4.340 -0.049 0.000 0.219 98 L C 0.794 177.625 176.870 -0.065 0.000 1.088 98 L CA -0.291 54.517 54.840 -0.053 0.000 0.849 98 L CB 0.162 42.176 42.059 -0.076 0.000 1.012 98 L HN 1.249 9.347 8.230 -0.019 0.120 0.468 99 Q N -0.023 119.742 119.800 -0.057 0.000 2.292 99 Q HA -0.500 3.793 4.340 -0.078 0.000 0.290 99 Q C 0.880 176.867 176.000 -0.023 0.000 1.161 99 Q CA 1.805 57.578 55.803 -0.049 0.000 0.974 99 Q CB -0.936 27.782 28.738 -0.032 0.000 1.136 99 Q HN -0.598 7.645 8.270 -0.047 0.000 0.398 100 G N 3.784 112.574 108.800 -0.016 0.000 2.317 100 G HA2 -0.433 3.581 3.960 0.019 0.000 0.227 100 G HA3 -0.433 3.531 3.960 0.007 0.000 0.227 100 G C -0.912 173.992 174.900 0.007 0.000 1.042 100 G CA -0.347 44.757 45.100 0.006 0.000 0.623 100 G HN 0.406 8.569 8.290 -0.026 0.112 0.509 101 A N 1.481 124.296 122.820 -0.009 0.000 2.587 101 A HA -0.127 4.192 4.320 -0.001 0.000 0.233 101 A C -0.401 177.190 177.584 0.011 0.000 1.049 101 A CA 0.601 52.633 52.037 -0.008 0.000 0.754 101 A CB 0.523 19.505 19.000 -0.032 0.000 0.977 101 A HN -0.318 7.613 8.150 -0.021 0.206 0.509 102 T N -1.131 113.440 114.554 0.028 0.000 2.754 102 T HA -0.119 4.283 4.350 0.088 0.000 0.286 102 T C 0.829 175.587 174.700 0.098 0.000 0.997 102 T CA -0.905 61.239 62.100 0.074 0.000 0.982 102 T CB 2.388 71.300 68.868 0.074 0.000 1.027 102 T HN -0.506 7.745 8.240 0.019 0.000 0.529 103 F N 1.640 121.596 119.950 0.011 0.000 2.161 103 F HA -0.359 4.239 4.527 0.029 -0.054 0.300 103 F C 0.982 176.804 175.800 0.037 0.000 1.089 103 F CA 4.266 62.282 58.000 0.026 0.000 1.282 103 F CB 0.343 39.359 39.000 0.026 0.000 1.010 103 F HN 0.670 9.151 8.300 0.301 0.000 0.485 104 E N -1.148 119.120 120.200 0.115 0.000 2.051 104 E HA -0.345 3.938 4.350 -0.112 0.000 0.189 104 E C 2.068 178.642 176.600 -0.044 0.000 0.979 104 E CA 3.194 59.592 56.400 -0.004 0.000 0.803 104 E CB -0.288 29.442 29.700 0.049 0.000 0.761 104 E HN -0.448 8.037 8.360 0.221 0.007 0.451 105 E N 0.721 120.908 120.200 -0.022 0.000 2.065 105 E HA -0.403 3.930 4.350 -0.028 0.000 0.201 105 E C 2.564 179.112 176.600 -0.087 0.000 1.016 105 E CA 3.276 59.654 56.400 -0.038 0.000 0.818 105 E CB -0.069 29.619 29.700 -0.021 0.000 0.749 105 E HN -0.423 7.944 8.360 0.012 0.000 0.453 106 V N -0.809 119.028 119.914 -0.127 0.000 2.255 106 V HA -0.508 3.485 4.120 -0.210 0.000 0.247 106 V C 1.686 177.597 176.094 -0.305 0.000 1.051 106 V CA 4.861 67.028 62.300 -0.221 0.000 1.018 106 V CB -0.292 31.395 31.823 -0.227 0.000 0.641 106 V HN 0.110 8.239 8.190 -0.102 0.000 0.445 107 Y N -0.030 120.017 120.300 -0.421 0.000 2.128 107 Y HA -0.489 3.783 4.550 -0.463 0.000 0.284 107 Y C 2.218 177.933 175.900 -0.307 0.000 1.154 107 Y CA 3.551 61.400 58.100 -0.418 0.000 1.149 107 Y CB -0.139 38.049 38.460 -0.453 0.000 0.976 107 Y HN -0.667 7.437 8.280 -0.198 0.057 0.505 108 N N -0.519 118.218 118.700 0.062 0.000 2.037 108 N HA -0.448 4.349 4.740 0.094 0.000 0.196 108 N C 2.212 177.687 175.510 -0.058 0.000 1.034 108 N CA 3.417 56.481 53.050 0.024 0.000 0.861 108 N CB -0.480 38.001 38.487 -0.011 0.000 1.039 108 N HN 0.505 8.773 8.380 0.023 0.126 0.427 109 I N 0.262 120.750 120.570 -0.137 0.000 2.044 109 I HA -0.612 3.526 4.170 -0.054 0.000 0.234 109 I C 1.759 177.733 176.117 -0.239 0.000 1.031 109 I CA 4.875 66.075 61.300 -0.167 0.000 1.305 109 I CB -0.155 37.712 38.000 -0.222 0.000 1.026 109 I HN -0.100 8.024 8.210 -0.143 0.000 0.392 110 I N -3.223 116.972 120.570 -0.625 0.000 2.285 110 I HA -0.555 3.365 4.170 -0.418 0.000 0.253 110 I C 1.576 177.584 176.117 -0.182 0.000 1.104 110 I CA 3.942 64.885 61.300 -0.595 0.000 1.372 110 I CB -0.485 36.930 38.000 -0.976 0.000 1.057 110 I HN -0.686 7.016 8.210 -0.846 0.000 0.431 111 L N -2.470 118.665 121.223 -0.146 0.000 2.007 111 L HA -0.383 3.942 4.340 -0.025 0.000 0.205 111 L C 2.687 179.566 176.870 0.015 0.000 1.073 111 L CA 2.888 57.715 54.840 -0.022 0.000 0.744 111 L CB -0.380 41.718 42.059 0.066 0.000 0.898 111 L HN -0.882 7.086 8.230 -0.175 0.157 0.435 112 E N -1.634 118.576 120.200 0.016 0.000 2.396 112 E HA -0.352 4.016 4.350 0.031 0.000 0.200 112 E C 1.017 177.655 176.600 0.063 0.000 1.023 112 E CA 2.388 58.809 56.400 0.035 0.000 0.857 112 E CB -0.006 29.712 29.700 0.029 0.000 0.775 112 E HN 0.651 8.841 8.360 -0.004 0.168 0.525 113 S N -3.564 112.196 115.700 0.100 0.000 2.754 113 S HA 0.281 4.818 4.470 0.111 0.000 0.247 113 S C -1.077 173.621 174.600 0.163 0.000 1.031 113 S CA -0.472 57.827 58.200 0.165 0.000 1.014 113 S CB 0.431 63.827 63.200 0.327 0.000 0.918 113 S HN -0.005 8.251 8.310 0.076 0.099 0.519 114 K N 2.366 122.821 120.400 0.092 0.000 2.044 114 K HA 0.179 4.561 4.320 0.100 -0.002 0.204 114 K C -0.898 175.735 176.600 0.056 0.000 1.049 114 K CA 4.313 60.642 56.287 0.070 0.000 0.945 114 K CB -0.774 31.743 32.500 0.029 0.000 0.724 114 K HN -0.054 8.064 8.250 0.064 0.171 0.440 115 P HA -0.045 4.390 4.420 0.026 0.000 0.231 115 P C -0.402 176.915 177.300 0.027 0.000 1.168 115 P CA 0.181 63.299 63.100 0.030 0.000 0.779 115 P CB -0.271 31.444 31.700 0.025 0.000 0.844 116 E N -0.960 119.262 120.200 0.037 0.000 2.537 116 E HA -0.179 4.182 4.350 0.018 0.000 0.269 116 E C -0.334 176.271 176.600 0.010 0.000 1.038 116 E CA 0.151 56.566 56.400 0.025 0.000 0.977 116 E CB -0.201 29.521 29.700 0.036 0.000 0.973 116 E HN -0.026 8.228 8.360 0.054 0.138 0.456 117 P HA -0.046 4.369 4.420 -0.009 0.000 0.217 117 P C -1.610 175.674 177.300 -0.026 0.000 1.154 117 P CA 1.426 64.519 63.100 -0.013 0.000 0.841 117 P CB 0.806 32.496 31.700 -0.016 0.000 0.788 118 Q N -4.138 115.638 119.800 -0.040 0.000 2.496 118 Q HA 0.523 4.923 4.340 -0.068 -0.100 0.286 118 Q C -1.535 174.397 176.000 -0.114 0.000 1.103 118 Q CA -1.994 53.766 55.803 -0.072 0.000 0.813 118 Q CB 4.203 32.898 28.738 -0.072 0.000 1.444 118 Q HN -0.790 7.459 8.270 -0.036 0.000 0.443 119 V N -1.209 118.589 119.914 -0.193 0.000 2.532 119 V HA 0.188 4.292 4.120 -0.351 -0.195 0.294 119 V C -1.927 173.900 176.094 -0.446 0.000 1.036 119 V CA -0.500 61.578 62.300 -0.370 0.000 0.876 119 V CB 2.602 34.168 31.823 -0.429 0.000 1.012 119 V HN 0.948 8.915 8.190 -0.179 0.116 0.432 120 E N 9.146 129.079 120.200 -0.445 0.000 2.055 120 E HA 0.429 4.733 4.350 -0.329 -0.152 0.274 120 E C -1.832 174.493 176.600 -0.459 0.000 0.949 120 E CA -1.850 54.329 56.400 -0.368 0.000 0.775 120 E CB 1.966 31.528 29.700 -0.230 0.000 1.097 120 E HN 0.586 8.946 8.360 -0.413 -0.249 0.404 121 L N 5.972 126.922 121.223 -0.454 0.000 2.431 121 L HA 0.355 4.588 4.340 -0.366 -0.112 0.260 121 L C -0.406 176.316 176.870 -0.246 0.000 1.098 121 L CA -1.273 53.347 54.840 -0.366 0.000 0.800 121 L CB 2.345 44.199 42.059 -0.342 0.000 1.210 121 L HN 0.918 8.791 8.230 -0.408 0.113 0.465 122 V N -1.005 118.810 119.914 -0.164 0.000 2.577 122 V HA 0.358 4.487 4.120 -0.257 -0.162 0.294 122 V C -2.074 173.944 176.094 -0.127 0.000 1.052 122 V CA -0.893 61.302 62.300 -0.175 0.000 0.891 122 V CB 2.736 34.478 31.823 -0.134 0.000 1.017 122 V HN 0.079 8.215 8.190 -0.090 0.000 0.436 123 V N 6.444 126.250 119.914 -0.181 0.000 2.975 123 V HA 1.082 5.463 4.120 -0.032 -0.281 0.318 123 V C -1.978 174.088 176.094 -0.047 0.000 1.077 123 V CA -3.580 58.676 62.300 -0.074 0.000 1.000 123 V CB 3.945 35.770 31.823 0.004 0.000 1.066 123 V HN 1.186 9.071 8.190 -0.319 0.113 0.452 124 S N 3.938 119.666 115.700 0.048 0.000 2.706 124 S HA 0.643 5.403 4.470 0.082 -0.241 0.270 124 S C -1.932 172.745 174.600 0.129 0.000 1.163 124 S CA -0.672 57.574 58.200 0.076 0.000 1.042 124 S CB 1.679 64.900 63.200 0.034 0.000 1.079 124 S HN -0.277 8.076 8.310 0.071 0.000 0.474 125 R N 4.766 125.368 120.500 0.170 0.000 2.732 125 R HA 0.396 4.825 4.340 0.148 0.000 0.278 125 R C -1.942 174.424 176.300 0.111 0.000 0.976 125 R CA -2.380 53.811 56.100 0.153 0.000 0.963 125 R CB 3.107 33.509 30.300 0.170 0.000 1.150 125 R HN 0.507 8.900 8.270 0.205 0.000 0.478 126 S N 1.936 117.689 115.700 0.088 0.000 2.399 126 S HA 0.169 4.678 4.470 0.064 0.000 0.301 126 S C -0.037 174.594 174.600 0.051 0.000 1.093 126 S CA -0.621 57.618 58.200 0.065 0.000 1.077 126 S CB 0.258 63.492 63.200 0.057 0.000 0.980 126 S HN 0.205 8.570 8.310 0.091 0.000 0.494 127 G N 4.209 113.037 108.800 0.047 0.000 2.479 127 G HA2 0.074 4.050 3.960 0.027 0.000 0.275 127 G HA3 0.074 4.054 3.960 0.033 0.000 0.275 127 G C -2.115 172.799 174.900 0.023 0.000 1.421 127 G CA -1.097 44.023 45.100 0.033 0.000 1.059 127 G HN 0.227 8.464 8.290 0.053 0.085 0.535 128 P HA 0.040 4.466 4.420 0.010 0.000 0.276 128 P C -1.617 175.691 177.300 0.013 0.000 1.243 128 P CA 0.152 63.258 63.100 0.011 0.000 0.768 128 P CB 0.309 32.012 31.700 0.005 0.000 0.856 129 S N 2.304 118.012 115.700 0.013 0.000 2.666 129 S HA 0.127 4.604 4.470 0.011 0.000 0.165 129 S C -0.478 174.129 174.600 0.011 0.000 0.865 129 S CA 0.331 58.539 58.200 0.013 0.000 1.038 129 S CB -0.179 63.031 63.200 0.016 0.000 1.507 129 S HN 0.002 8.319 8.310 0.012 0.000 0.422 130 S N 2.626 118.331 115.700 0.009 0.000 2.370 130 S HA 0.306 4.781 4.470 0.009 0.000 0.214 130 S C 0.720 175.324 174.600 0.007 0.000 1.033 130 S CA 0.580 58.784 58.200 0.008 0.000 0.941 130 S CB 0.143 63.346 63.200 0.005 0.000 0.886 130 S HN 0.439 8.753 8.310 0.008 0.000 0.521 131 G N 0.000 108.804 108.800 0.006 0.000 5.446 131 G HA2 0.000 nan 3.960 nan 0.000 0.244 131 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 131 G CA 0.000 45.104 45.100 0.006 0.000 0.502 131 G HN 0.000 8.294 8.290 0.006 0.000 0.925