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 1dxw_1_A DATA FIRST_RESID 22 DATA SEQUENCE TGRDKNQVEG EVQVVSTATQ SFLATCVNGV CWTVYHGAGS KTLAGPKGPI DATA SEQUENCE TQMYTNVDQD LVGWQAPPGA RSLTPCTCGS SDLYLVTRHA DVIPVRRRGD DATA SEQUENCE SRGSLLSPRP VSYLKGSSGG PLLCPSGHAV GIFRAAVCTR GVAKAVDFVP DATA SEQUENCE VESMETTMRA SKKKK 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 22 T HA 0.000 4.359 4.350 0.015 0.000 0.228 22 T C 0.000 174.722 174.700 0.036 0.000 1.109 22 T CA 0.000 62.112 62.100 0.020 0.000 1.349 22 T CB 0.000 68.878 68.868 0.016 0.000 0.612 23 G N -0.039 108.783 108.800 0.038 0.000 2.746 23 G HA2 -0.252 3.752 3.960 0.074 0.000 0.685 23 G HA3 -0.252 3.739 3.960 0.052 0.000 0.685 23 G C -0.526 174.392 174.900 0.030 0.000 1.350 23 G CA -0.498 44.633 45.100 0.051 0.000 0.837 23 G HN -0.452 7.856 8.290 0.029 0.000 0.564 24 R N 1.248 121.762 120.500 0.023 0.000 2.056 24 R HA -0.146 4.199 4.340 0.008 0.000 0.227 24 R C 0.111 176.415 176.300 0.006 0.000 1.149 24 R CA 0.542 56.647 56.100 0.009 0.000 0.937 24 R CB 0.492 30.791 30.300 -0.001 0.000 0.835 24 R HN 0.458 8.744 8.270 0.027 0.000 0.430 25 D N -4.158 116.244 120.400 0.002 0.000 2.686 25 D HA -0.193 4.441 4.640 -0.010 0.000 0.235 25 D C -1.267 175.031 176.300 -0.005 0.000 1.160 25 D CA 1.297 55.297 54.000 -0.001 0.000 0.645 25 D CB -0.883 39.924 40.800 0.011 0.000 1.039 25 D HN 0.086 8.456 8.370 -0.000 0.000 0.423 26 K N -1.133 119.261 120.400 -0.010 0.000 2.313 26 K HA 0.008 4.325 4.320 -0.006 0.000 0.235 26 K C -1.235 175.357 176.600 -0.013 0.000 1.035 26 K CA -1.085 55.196 56.287 -0.009 0.000 0.868 26 K CB 1.661 34.156 32.500 -0.008 0.000 1.232 26 K HN -0.541 7.700 8.250 -0.014 0.000 0.459 27 N N -0.199 118.495 118.700 -0.011 0.000 4.004 27 N HA -0.238 4.496 4.740 -0.011 0.000 0.308 27 N C -1.360 174.141 175.510 -0.014 0.000 2.168 27 N CA 0.540 53.582 53.050 -0.013 0.000 2.861 27 N CB 0.263 38.740 38.487 -0.017 0.000 0.389 27 N HN 0.104 8.479 8.380 -0.009 0.000 0.708 28 Q N 1.719 121.513 119.800 -0.011 0.000 2.263 28 Q HA -0.231 4.104 4.340 -0.009 0.000 0.289 28 Q C 0.260 176.252 176.000 -0.014 0.000 1.061 28 Q CA 0.787 56.584 55.803 -0.010 0.000 0.927 28 Q CB 0.368 29.102 28.738 -0.007 0.000 1.154 28 Q HN 0.298 8.562 8.270 -0.009 0.000 0.378 29 V N 6.380 126.285 119.914 -0.015 0.000 2.374 29 V HA -0.174 3.931 4.120 -0.025 0.000 0.241 29 V C 0.605 176.690 176.094 -0.015 0.000 1.034 29 V CA 0.650 62.938 62.300 -0.021 0.000 1.037 29 V CB 0.615 32.423 31.823 -0.026 0.000 0.682 29 V HN 0.628 8.811 8.190 -0.013 0.000 0.463 30 E N -2.564 117.631 120.200 -0.009 0.000 2.403 30 E HA -0.347 4.004 4.350 0.000 0.000 0.241 30 E C -1.073 175.523 176.600 -0.005 0.000 1.201 30 E CA 0.550 56.948 56.400 -0.004 0.000 0.721 30 E CB -1.316 28.381 29.700 -0.005 0.000 1.245 30 E HN 0.169 8.525 8.360 -0.008 0.000 0.392 31 G N -3.808 104.988 108.800 -0.007 0.000 2.590 31 G HA2 0.256 4.206 3.960 -0.016 0.000 0.310 31 G HA3 0.256 4.212 3.960 -0.006 0.000 0.310 31 G C -0.313 174.587 174.900 0.000 0.000 1.347 31 G CA -1.146 43.949 45.100 -0.008 0.000 0.963 31 G HN -0.367 7.899 8.290 -0.009 0.018 0.494 32 E N 2.248 122.452 120.200 0.007 0.000 2.072 32 E HA -0.198 4.171 4.350 0.033 0.000 0.191 32 E C -0.630 175.986 176.600 0.025 0.000 0.985 32 E CA 2.552 58.966 56.400 0.023 0.000 0.801 32 E CB 0.117 29.831 29.700 0.023 0.000 0.750 32 E HN 0.458 8.819 8.360 0.002 0.000 0.452 33 V N -3.509 116.411 119.914 0.010 0.000 2.487 33 V HA 0.401 4.695 4.120 0.021 -0.162 0.298 33 V C -1.173 174.906 176.094 -0.024 0.000 1.028 33 V CA -1.813 60.491 62.300 0.006 0.000 0.860 33 V CB 1.969 33.799 31.823 0.011 0.000 0.991 33 V HN -0.690 7.500 8.190 0.002 0.000 0.427 34 Q N 6.901 126.671 119.800 -0.049 0.000 2.331 34 Q HA 0.439 4.737 4.340 -0.071 0.000 0.267 34 Q C -1.392 174.534 176.000 -0.123 0.000 1.006 34 Q CA -1.794 53.956 55.803 -0.087 0.000 0.818 34 Q CB 2.235 30.904 28.738 -0.115 0.000 1.276 34 Q HN 0.523 8.767 8.270 -0.044 0.000 0.450 35 V N 5.231 125.075 119.914 -0.117 0.000 2.583 35 V HA 0.205 4.384 4.120 -0.161 -0.156 0.287 35 V C -0.095 175.865 176.094 -0.224 0.000 1.051 35 V CA -0.320 61.889 62.300 -0.152 0.000 1.010 35 V CB 0.039 31.807 31.823 -0.092 0.000 0.988 35 V HN 0.354 8.489 8.190 -0.091 0.000 0.478 36 V N 2.963 122.665 119.914 -0.353 0.000 3.182 36 V HA 0.523 4.478 4.120 -0.274 0.000 0.308 36 V C -2.285 173.524 176.094 -0.475 0.000 1.240 36 V CA -2.323 59.742 62.300 -0.392 0.000 1.063 36 V CB 3.814 35.357 31.823 -0.467 0.000 1.076 36 V HN -0.009 7.923 8.190 -0.431 0.000 0.446 37 S N -0.075 115.413 115.700 -0.354 0.000 2.547 37 S HA 0.723 5.173 4.470 -0.317 -0.170 0.281 37 S C -0.433 174.068 174.600 -0.165 0.000 1.118 37 S CA -1.229 56.816 58.200 -0.258 0.000 0.947 37 S CB 1.769 64.888 63.200 -0.136 0.000 1.053 37 S HN -0.046 8.092 8.310 -0.286 0.000 0.482 38 T N 3.029 117.548 114.554 -0.059 0.000 2.919 38 T HA 0.450 4.803 4.350 0.004 0.000 0.282 38 T C -0.277 174.453 174.700 0.051 0.000 1.020 38 T CA -2.633 59.490 62.100 0.037 0.000 0.994 38 T CB 2.155 71.130 68.868 0.179 0.000 1.180 38 T HN 0.777 8.898 8.240 -0.011 0.112 0.566 39 A N -0.877 121.973 122.820 0.050 0.000 2.125 39 A HA -0.155 4.180 4.320 0.025 0.000 0.219 39 A C 1.028 178.637 177.584 0.042 0.000 1.156 39 A CA 2.499 54.557 52.037 0.035 0.000 0.671 39 A CB 0.015 19.032 19.000 0.028 0.000 0.794 39 A HN 0.768 8.951 8.150 0.055 0.000 0.459 40 T N -5.951 108.643 114.554 0.066 0.000 3.042 40 T HA 0.024 4.399 4.350 0.041 0.000 0.245 40 T C 0.105 174.859 174.700 0.089 0.000 1.029 40 T CA 0.077 62.213 62.100 0.060 0.000 1.120 40 T CB 1.084 69.976 68.868 0.040 0.000 0.917 40 T HN 0.085 8.324 8.240 0.091 0.056 0.467 41 Q N -2.387 117.507 119.800 0.158 0.000 2.847 41 Q HA 0.152 4.557 4.340 0.108 0.000 0.333 41 Q C -2.805 173.331 176.000 0.227 0.000 0.779 41 Q CA -0.522 55.388 55.803 0.179 0.000 0.863 41 Q CB 1.100 29.948 28.738 0.183 0.000 1.346 41 Q HN -0.502 7.889 8.270 0.203 0.000 0.498 42 S N -0.800 115.023 115.700 0.205 0.000 2.513 42 S HA 0.984 5.427 4.470 -0.295 -0.150 0.299 42 S C -1.124 173.585 174.600 0.183 0.000 1.087 42 S CA -0.623 57.574 58.200 -0.004 0.000 1.012 42 S CB 2.273 65.449 63.200 -0.041 0.000 1.044 42 S HN 0.121 8.549 8.310 0.197 0.000 0.485 43 F N -0.839 119.089 119.950 -0.038 0.000 4.360 43 F HA 0.684 5.369 4.527 -0.002 -0.160 0.335 43 F C -2.650 173.133 175.800 -0.029 0.000 1.107 43 F CA -1.341 56.645 58.000 -0.024 0.000 0.865 43 F CB 1.018 39.993 39.000 -0.041 0.000 1.874 43 F HN 0.218 7.991 8.300 -0.879 0.000 0.508 44 L N -2.381 118.976 121.223 0.224 0.000 2.341 44 L HA 0.530 4.948 4.340 -0.062 -0.115 0.254 44 L C -1.660 175.274 176.870 0.106 0.000 1.040 44 L CA -1.286 53.595 54.840 0.069 0.000 0.837 44 L CB 5.442 47.571 42.059 0.116 0.000 1.425 44 L HN -0.194 8.356 8.230 0.533 0.000 0.414 45 A N -1.209 121.624 122.820 0.023 0.000 2.456 45 A HA 0.705 5.343 4.320 0.138 -0.235 0.288 45 A C -1.794 175.827 177.584 0.063 0.000 1.042 45 A CA -0.522 51.539 52.037 0.039 0.000 0.738 45 A CB 3.283 22.197 19.000 -0.144 0.000 1.266 45 A HN 0.247 8.389 8.150 -0.012 0.000 0.407 46 T N 6.231 120.880 114.554 0.157 0.000 2.767 46 T HA 0.669 5.231 4.350 0.099 -0.152 0.284 46 T C 0.146 174.964 174.700 0.196 0.000 0.973 46 T CA -1.307 60.886 62.100 0.156 0.000 0.996 46 T CB 1.029 70.008 68.868 0.185 0.000 0.927 46 T HN 0.792 9.097 8.240 0.231 0.074 0.456 47 C N 9.207 128.584 119.300 0.128 0.000 2.627 47 C HA -0.123 4.534 4.460 0.120 -0.125 0.404 47 C C -1.644 173.463 174.990 0.195 0.000 1.340 47 C CA 0.367 59.464 59.018 0.131 0.000 1.758 47 C CB -1.957 25.823 27.740 0.066 0.000 2.501 47 C HN 0.527 8.809 8.230 0.087 0.000 0.588 48 V N 5.745 125.835 119.914 0.293 0.000 2.686 48 V HA 0.227 4.613 4.120 0.191 -0.151 0.306 48 V C -0.322 175.931 176.094 0.266 0.000 1.065 48 V CA -1.288 61.181 62.300 0.281 0.000 0.894 48 V CB 2.872 34.902 31.823 0.344 0.000 1.004 48 V HN 0.915 9.169 8.190 0.325 0.131 0.424 49 N N 7.502 126.301 118.700 0.165 0.000 2.727 49 N HA -0.353 4.442 4.740 0.091 0.000 0.249 49 N C 0.481 176.064 175.510 0.121 0.000 1.048 49 N CA 1.371 54.500 53.050 0.131 0.000 0.714 49 N CB -2.277 36.300 38.487 0.151 0.000 0.959 49 N HN 0.502 8.961 8.380 0.133 0.000 0.544 50 G N -5.811 103.049 108.800 0.100 0.000 2.198 50 G HA2 -0.381 3.612 3.960 0.054 0.000 0.260 50 G HA3 -0.381 3.611 3.960 0.053 0.000 0.260 50 G C -1.245 173.687 174.900 0.054 0.000 1.025 50 G CA 0.635 45.774 45.100 0.065 0.000 0.769 50 G HN 0.396 8.737 8.290 0.102 0.010 0.507 51 V N -2.601 117.358 119.914 0.075 0.000 2.567 51 V HA 0.225 4.409 4.120 -0.112 -0.130 0.298 51 V C -0.523 175.455 176.094 -0.194 0.000 1.047 51 V CA -1.572 60.681 62.300 -0.079 0.000 0.880 51 V CB 2.946 34.790 31.823 0.036 0.000 1.009 51 V HN -0.591 7.538 8.190 0.141 0.145 0.429 52 C N 7.956 127.139 119.300 -0.195 0.000 2.566 52 C HA -0.092 4.493 4.460 0.004 -0.123 0.393 52 C C -0.774 174.097 174.990 -0.198 0.000 1.309 52 C CA 0.052 59.002 59.018 -0.113 0.000 1.801 52 C CB 0.110 27.782 27.740 -0.112 0.000 2.493 52 C HN 0.517 8.674 8.230 -0.122 0.000 0.575 53 W N 8.880 130.290 121.300 0.183 0.000 2.529 53 W HA 0.656 5.732 4.660 0.370 -0.193 0.321 53 W C -0.902 175.737 176.519 0.200 0.000 1.047 53 W CA -1.286 56.208 57.345 0.249 0.000 1.216 53 W CB 3.168 32.746 29.460 0.198 0.000 1.357 53 W HN 1.013 9.262 8.180 0.326 0.126 0.489 54 T N 1.466 116.320 114.554 0.500 0.000 2.742 54 T HA 0.604 5.231 4.350 0.309 -0.092 0.282 54 T C -1.486 173.427 174.700 0.355 0.000 1.025 54 T CA -2.800 59.514 62.100 0.358 0.000 1.020 54 T CB 2.739 71.742 68.868 0.225 0.000 1.317 54 T HN 0.267 8.905 8.240 0.662 0.000 0.538 55 V N -0.830 119.183 119.914 0.164 0.000 2.465 55 V HA 0.214 4.391 4.120 0.096 0.000 0.279 55 V C -0.369 175.614 176.094 -0.186 0.000 1.045 55 V CA -2.659 59.572 62.300 -0.114 0.000 0.938 55 V CB -0.399 31.053 31.823 -0.618 0.000 0.986 55 V HN 0.001 8.324 8.190 0.222 0.000 0.467 56 Y N 6.720 126.987 120.300 -0.056 0.000 2.165 56 Y HA -0.342 4.253 4.550 0.076 0.000 0.286 56 Y C 0.364 176.190 175.900 -0.123 0.000 1.155 56 Y CA 3.171 61.271 58.100 0.000 0.000 1.164 56 Y CB 0.850 39.358 38.460 0.080 0.000 0.978 56 Y HN -0.227 8.303 8.280 0.299 -0.070 0.513 57 H N -2.242 116.822 119.070 -0.010 0.000 3.563 57 H HA -0.169 4.320 4.556 -0.112 0.000 0.219 57 H C -0.574 174.516 175.328 -0.396 0.000 1.771 57 H CA 0.369 56.334 56.048 -0.140 0.000 1.458 57 H CB -2.281 27.448 29.762 -0.056 0.000 1.796 57 H HN -0.449 8.137 8.280 0.145 -0.219 0.652 58 G N 1.897 110.324 108.800 -0.622 0.000 3.953 58 G HA2 -0.181 2.516 3.960 -2.106 0.000 0.175 58 G HA3 -0.181 3.484 3.960 -0.492 0.000 0.175 58 G C -1.232 173.439 174.900 -0.381 0.000 0.875 58 G CA 1.195 45.727 45.100 -0.946 0.000 0.908 58 G HN 0.486 8.416 8.290 -0.500 0.060 0.367 59 A N 2.686 125.364 122.820 -0.236 0.000 1.843 59 A HA -0.041 4.562 4.320 0.470 0.000 0.213 59 A C 0.716 178.269 177.584 -0.052 0.000 1.239 59 A CA 1.858 54.004 52.037 0.181 0.000 0.606 59 A CB 0.754 19.924 19.000 0.284 0.000 0.903 59 A HN -0.625 7.242 8.150 -0.471 0.000 0.455 60 G N -0.967 107.625 108.800 -0.346 0.000 3.274 60 G HA2 -0.430 3.401 3.960 -0.215 0.000 0.313 60 G HA3 -0.430 3.147 3.960 -0.638 0.000 0.313 60 G C 1.334 176.143 174.900 -0.153 0.000 1.295 60 G CA 1.277 46.165 45.100 -0.353 0.000 1.004 60 G HN -0.422 7.517 8.290 -0.585 0.000 0.614 61 S N 5.903 121.575 115.700 -0.047 0.000 2.849 61 S HA 0.208 4.673 4.470 -0.009 0.000 0.244 61 S C -0.940 173.688 174.600 0.046 0.000 1.297 61 S CA -1.225 56.975 58.200 -0.001 0.000 1.241 61 S CB -1.146 62.058 63.200 0.007 0.000 0.958 61 S HN -0.066 8.222 8.310 -0.036 0.000 0.489 62 K N -1.037 119.417 120.400 0.091 0.000 2.076 62 K HA -0.466 4.112 4.320 0.429 0.000 0.110 62 K C -0.396 176.325 176.600 0.201 0.000 1.313 62 K CA 1.886 58.315 56.287 0.235 0.000 0.536 62 K CB -1.646 30.930 32.500 0.127 0.000 0.519 62 K HN -0.597 7.591 8.250 0.053 0.095 0.982 63 T N -0.777 113.890 114.554 0.190 0.000 3.720 63 T HA -0.357 4.139 4.350 0.111 -0.080 0.381 63 T C 0.517 175.262 174.700 0.075 0.000 0.763 63 T CA 1.514 63.682 62.100 0.113 0.000 1.957 63 T CB -2.006 66.904 68.868 0.069 0.000 1.767 63 T HN 0.006 8.374 8.240 0.213 0.000 0.743 64 L N -3.321 117.942 121.223 0.067 0.000 2.650 64 L HA 0.419 4.864 4.340 -0.054 -0.138 0.145 64 L C -0.983 175.832 176.870 -0.092 0.000 1.710 64 L CA -0.617 54.186 54.840 -0.062 0.000 3.000 64 L CB 1.303 43.250 42.059 -0.187 0.000 3.029 64 L HN -0.985 7.332 8.230 0.146 0.000 0.800 65 A N -2.725 119.997 122.820 -0.162 0.000 2.499 65 A HA 0.268 4.537 4.320 -0.085 0.000 0.280 65 A C -0.585 176.908 177.584 -0.151 0.000 1.135 65 A CA -0.847 51.113 52.037 -0.128 0.000 0.744 65 A CB 1.063 19.985 19.000 -0.129 0.000 1.213 65 A HN -0.256 7.750 8.150 -0.241 0.000 0.434 66 G N 2.484 111.217 108.800 -0.113 0.000 2.529 66 G HA2 0.143 4.054 3.960 -0.080 0.000 0.234 66 G HA3 0.143 4.006 3.960 -0.161 0.000 0.234 66 G C -0.627 174.218 174.900 -0.092 0.000 1.527 66 G CA -0.722 44.310 45.100 -0.113 0.000 1.062 66 G HN 0.740 8.858 8.290 -0.079 0.125 0.558 67 P HA -0.106 4.277 4.420 -0.062 0.000 0.218 67 P C -0.587 176.684 177.300 -0.047 0.000 1.149 67 P CA 1.401 64.468 63.100 -0.055 0.000 0.817 67 P CB 0.309 31.985 31.700 -0.040 0.000 0.785 68 K N -4.941 115.434 120.400 -0.042 0.000 2.618 68 K HA 0.069 4.367 4.320 -0.038 0.000 0.205 68 K C -1.403 175.178 176.600 -0.030 0.000 1.445 68 K CA 0.025 56.292 56.287 -0.034 0.000 1.034 68 K CB 1.155 33.640 32.500 -0.025 0.000 1.209 68 K HN -0.358 7.849 8.250 -0.041 0.019 0.627 69 G N -0.508 108.273 108.800 -0.031 0.000 2.690 69 G HA2 0.390 4.342 3.960 -0.013 0.000 0.291 69 G HA3 0.390 4.337 3.960 -0.022 0.000 0.291 69 G C -2.681 172.206 174.900 -0.021 0.000 1.403 69 G CA -1.293 43.794 45.100 -0.021 0.000 0.864 69 G HN -0.458 7.810 8.290 -0.036 0.000 0.480 70 P HA 0.073 4.622 4.420 -0.014 -0.138 0.267 70 P C -1.081 176.239 177.300 0.034 0.000 1.209 70 P CA -0.065 63.037 63.100 0.004 0.000 0.763 70 P CB 0.439 32.148 31.700 0.014 0.000 0.816 71 I N 3.432 124.035 120.570 0.055 0.000 2.577 71 I HA 0.053 4.286 4.170 0.104 0.000 0.305 71 I C -0.734 175.554 176.117 0.286 0.000 0.986 71 I CA -1.257 60.124 61.300 0.135 0.000 1.189 71 I CB 3.099 41.154 38.000 0.090 0.000 1.355 71 I HN -0.103 8.120 8.210 0.021 0.000 0.476 72 T N 4.100 118.806 114.554 0.254 0.000 2.875 72 T HA 0.199 4.660 4.350 0.184 0.000 0.284 72 T C -0.668 174.024 174.700 -0.014 0.000 0.995 72 T CA -0.673 61.527 62.100 0.167 0.000 1.060 72 T CB 1.265 70.158 68.868 0.042 0.000 0.967 72 T HN 0.109 8.461 8.240 0.187 0.000 0.476 73 Q N 2.533 122.080 119.800 -0.422 0.000 2.354 73 Q HA -0.005 2.224 4.340 -3.518 0.000 0.244 73 Q C -1.214 174.315 176.000 -0.787 0.000 0.969 73 Q CA 0.364 55.221 55.803 -1.575 0.000 0.885 73 Q CB 0.684 28.570 28.738 -1.420 0.000 1.241 73 Q HN 0.301 8.464 8.270 -0.178 0.000 0.461 74 M N 1.294 120.461 119.600 -0.721 0.000 2.552 74 M HA 0.056 4.403 4.480 -0.222 0.000 0.264 74 M C -0.573 175.634 176.300 -0.154 0.000 1.159 74 M CA 1.544 56.666 55.300 -0.297 0.000 1.176 74 M CB 2.300 34.780 32.600 -0.200 0.000 1.327 74 M HN 0.022 7.715 8.290 -0.994 0.000 0.481 75 Y N -2.122 117.967 120.300 -0.352 0.000 2.638 75 Y HA 0.293 4.771 4.550 -0.121 0.000 0.339 75 Y C -2.516 173.308 175.900 -0.128 0.000 1.084 75 Y CA -0.530 57.472 58.100 -0.163 0.000 1.068 75 Y CB 3.659 42.089 38.460 -0.050 0.000 1.294 75 Y HN -0.352 7.750 8.280 -0.297 0.000 0.480 76 T N 3.717 117.632 114.554 -1.065 0.000 3.335 76 T HA 0.095 4.511 4.350 -0.135 -0.147 0.321 76 T C -1.449 172.813 174.700 -0.730 0.000 0.960 76 T CA -0.094 61.678 62.100 -0.546 0.000 1.034 76 T CB 1.079 69.814 68.868 -0.222 0.000 1.040 76 T HN 0.042 7.267 8.240 -1.692 0.000 0.454 77 N N 8.240 126.756 118.700 -0.306 0.000 3.034 77 N HA 0.093 4.708 4.740 -0.209 0.000 0.265 77 N C 0.497 175.895 175.510 -0.186 0.000 1.166 77 N CA -0.980 52.002 53.050 -0.113 0.000 1.081 77 N CB -0.342 38.304 38.487 0.265 0.000 1.378 77 N HN 0.792 9.122 8.380 0.101 0.111 0.520 78 V N 3.858 123.561 119.914 -0.351 0.000 2.407 78 V HA -0.426 3.138 4.120 -0.926 0.000 0.248 78 V C 1.556 177.464 176.094 -0.311 0.000 1.055 78 V CA 3.717 65.683 62.300 -0.557 0.000 1.049 78 V CB -0.054 31.454 31.823 -0.524 0.000 0.662 78 V HN -0.358 7.596 8.190 -0.341 0.031 0.455 79 D N -2.320 117.967 120.400 -0.189 0.000 2.221 79 D HA -0.274 4.294 4.640 -0.119 0.000 0.204 79 D C 0.631 176.873 176.300 -0.097 0.000 0.982 79 D CA 2.675 56.603 54.000 -0.119 0.000 0.857 79 D CB -0.233 40.520 40.800 -0.077 0.000 0.934 79 D HN 0.403 8.660 8.370 -0.178 0.007 0.475 80 Q N -4.852 114.898 119.800 -0.083 0.000 2.217 80 Q HA 0.128 4.433 4.340 -0.059 0.000 0.217 80 Q C -0.591 175.394 176.000 -0.026 0.000 0.844 80 Q CA -1.150 54.624 55.803 -0.048 0.000 0.957 80 Q CB 1.175 29.906 28.738 -0.011 0.000 1.127 80 Q HN -0.567 7.477 8.270 -0.093 0.170 0.503 81 D N -0.113 120.242 120.400 -0.076 0.000 2.746 81 D HA -0.396 4.155 4.640 -0.149 0.000 0.241 81 D C -1.679 174.740 176.300 0.198 0.000 1.140 81 D CA 1.294 55.307 54.000 0.022 0.000 0.707 81 D CB -0.921 39.937 40.800 0.097 0.000 1.034 81 D HN -0.165 7.940 8.370 -0.170 0.163 0.423 82 L N -1.428 119.924 121.223 0.215 0.000 2.465 82 L HA 0.593 5.178 4.340 0.408 0.000 0.257 82 L C -2.903 174.288 176.870 0.535 0.000 0.988 82 L CA -0.977 54.099 54.840 0.394 0.000 0.827 82 L CB 4.437 46.685 42.059 0.315 0.000 1.397 82 L HN -0.404 7.761 8.230 0.083 0.115 0.410 83 V N -1.539 118.794 119.914 0.698 0.000 2.668 83 V HA 0.587 5.081 4.120 0.419 -0.123 0.304 83 V C -1.970 174.429 176.094 0.509 0.000 1.071 83 V CA -2.256 60.366 62.300 0.538 0.000 0.894 83 V CB 2.666 34.736 31.823 0.412 0.000 1.008 83 V HN -0.209 8.434 8.190 0.756 0.000 0.425 84 G N 3.413 112.157 108.800 -0.093 0.000 2.557 84 G HA2 0.626 2.770 3.960 -3.026 0.000 0.310 84 G HA3 0.626 4.308 3.960 -0.858 -0.236 0.310 84 G C -1.313 173.280 174.900 -0.512 0.000 1.328 84 G CA -1.194 43.207 45.100 -1.165 0.000 0.945 84 G HN -0.414 8.007 8.290 0.218 0.000 0.494 85 W N 4.486 125.484 121.300 -0.504 0.000 1.870 85 W HA 0.124 4.773 4.660 -0.170 -0.092 0.428 85 W C -0.811 175.555 176.519 -0.254 0.000 1.853 85 W CA -0.514 56.676 57.345 -0.259 0.000 2.054 85 W CB 2.361 31.714 29.460 -0.178 0.000 1.431 85 W HN 0.723 9.092 8.180 0.315 0.000 0.739 86 Q N 0.258 120.105 119.800 0.079 0.000 2.788 86 Q HA 0.079 4.404 4.340 -0.025 0.000 0.278 86 Q C -1.588 174.434 176.000 0.038 0.000 1.126 86 Q CA -1.355 54.457 55.803 0.015 0.000 1.017 86 Q CB -0.420 28.322 28.738 0.006 0.000 1.219 86 Q HN 0.385 8.751 8.270 0.160 0.000 0.503 87 A N 5.715 128.550 122.820 0.025 0.000 2.450 87 A HA 0.082 4.415 4.320 0.022 0.000 0.255 87 A C -2.001 175.594 177.584 0.018 0.000 1.096 87 A CA -1.060 50.989 52.037 0.019 0.000 0.778 87 A CB -0.120 18.883 19.000 0.005 0.000 1.031 87 A HN -0.153 7.998 8.150 0.002 0.000 0.494 88 P HA 0.371 4.802 4.420 0.019 0.000 0.319 88 P C -2.105 175.202 177.300 0.012 0.000 0.699 88 P CA 0.198 63.307 63.100 0.016 0.000 1.526 88 P CB -0.524 31.185 31.700 0.015 0.000 0.943 89 P HA 0.073 4.498 4.420 0.007 0.000 0.253 89 P C -1.111 176.190 177.300 0.001 0.000 1.260 89 P CA 0.167 63.270 63.100 0.006 0.000 0.800 89 P CB -0.035 31.667 31.700 0.005 0.000 1.162 90 G N -2.610 106.189 108.800 -0.001 0.000 4.433 90 G HA2 0.209 4.279 3.960 -0.014 0.000 0.304 90 G HA3 0.209 4.162 3.960 -0.011 0.000 0.304 90 G C -1.623 173.269 174.900 -0.014 0.000 1.254 90 G CA -0.842 44.252 45.100 -0.010 0.000 0.999 90 G HN -0.033 8.169 8.290 0.002 0.089 0.576 91 A N -1.775 121.043 122.820 -0.004 0.000 2.572 91 A HA 0.124 4.440 4.320 -0.007 0.000 0.303 91 A C -2.224 175.368 177.584 0.013 0.000 1.059 91 A CA -0.008 52.029 52.037 0.000 0.000 0.788 91 A CB 1.486 20.487 19.000 0.002 0.000 1.282 91 A HN -0.839 7.251 8.150 0.001 0.060 0.397 92 R N 2.667 123.176 120.500 0.016 0.000 2.148 92 R HA -0.141 4.211 4.340 0.020 0.000 0.223 92 R C 0.254 176.577 176.300 0.038 0.000 1.088 92 R CA 0.146 56.260 56.100 0.023 0.000 0.985 92 R CB 0.253 30.565 30.300 0.020 0.000 0.880 92 R HN 0.327 8.604 8.270 0.011 0.000 0.451 93 S N -2.248 113.481 115.700 0.048 0.000 3.162 93 S HA -0.306 4.274 4.470 0.089 -0.056 0.840 93 S C -0.105 174.542 174.600 0.078 0.000 0.985 93 S CA 1.257 59.501 58.200 0.072 0.000 1.295 93 S CB -0.143 63.097 63.200 0.067 0.000 1.006 93 S HN -0.224 8.084 8.310 0.042 0.027 0.370 94 L N 3.923 125.204 121.223 0.097 0.000 2.454 94 L HA 0.115 4.514 4.340 0.099 0.000 0.256 94 L C -0.108 176.828 176.870 0.110 0.000 1.136 94 L CA -0.493 54.410 54.840 0.105 0.000 0.804 94 L CB 1.945 44.070 42.059 0.110 0.000 1.181 94 L HN 0.581 8.770 8.230 0.110 0.107 0.469 95 T N 1.555 116.189 114.554 0.133 0.000 2.856 95 T HA 0.430 4.798 4.350 0.030 0.000 0.292 95 T C -1.045 173.679 174.700 0.040 0.000 0.980 95 T CA -1.592 60.539 62.100 0.052 0.000 1.091 95 T CB -0.388 68.466 68.868 -0.024 0.000 0.936 95 T HN -0.096 8.262 8.240 0.197 0.000 0.503 96 P HA -0.055 4.647 4.420 0.048 -0.252 0.199 96 P C -0.647 176.643 177.300 -0.017 0.000 1.169 96 P CA -0.012 63.096 63.100 0.013 0.000 0.900 96 P CB 0.833 32.534 31.700 0.001 0.000 0.733 97 C N -2.683 116.578 119.300 -0.066 0.000 1.452 97 C HA -0.239 4.175 4.460 -0.076 0.000 0.211 97 C C 0.168 175.161 174.990 0.005 0.000 0.721 97 C CA -0.548 58.423 59.018 -0.079 0.000 3.353 97 C CB -0.660 26.924 27.740 -0.261 0.000 1.909 97 C HN 0.260 8.453 8.230 -0.062 0.000 0.242 98 T N 7.614 122.173 114.554 0.009 0.000 2.746 98 T HA -0.145 4.228 4.350 0.039 0.000 0.267 98 T C -0.649 174.080 174.700 0.049 0.000 1.039 98 T CA 1.359 63.478 62.100 0.031 0.000 1.142 98 T CB 0.191 69.071 68.868 0.021 0.000 0.866 98 T HN 0.214 8.450 8.240 -0.006 0.000 0.444 99 C N -0.905 118.426 119.300 0.052 0.000 1.217 99 C HA -0.199 4.305 4.460 0.073 0.000 0.190 99 C C 1.479 176.498 174.990 0.048 0.000 0.580 99 C CA -0.489 58.570 59.018 0.067 0.000 3.041 99 C CB -0.204 27.592 27.740 0.092 0.000 2.244 99 C HN -0.244 8.008 8.230 0.037 0.000 0.545 100 G N 1.989 110.813 108.800 0.041 0.000 2.408 100 G HA2 -0.249 3.728 3.960 0.027 0.000 0.217 100 G HA3 -0.249 3.729 3.960 0.029 0.000 0.217 100 G C -1.085 173.833 174.900 0.029 0.000 1.150 100 G CA 0.314 45.433 45.100 0.031 0.000 0.776 100 G HN 0.269 8.585 8.290 0.043 0.000 0.542 101 S N -0.913 114.807 115.700 0.032 0.000 2.576 101 S HA 0.049 4.530 4.470 0.017 0.000 0.276 101 S C -0.666 173.944 174.600 0.018 0.000 1.339 101 S CA 0.250 58.464 58.200 0.024 0.000 1.039 101 S CB 1.259 64.478 63.200 0.031 0.000 0.902 101 S HN -0.291 8.035 8.310 0.040 0.008 0.516 102 S N 0.163 115.862 115.700 -0.002 0.000 2.650 102 S HA 0.084 4.546 4.470 -0.012 0.000 0.240 102 S C -0.968 173.587 174.600 -0.074 0.000 1.007 102 S CA 0.332 58.519 58.200 -0.022 0.000 0.984 102 S CB 0.636 63.830 63.200 -0.010 0.000 0.910 102 S HN 0.203 8.510 8.310 -0.005 0.000 0.509 103 D N 2.700 123.056 120.400 -0.073 0.000 2.541 103 D HA -0.088 4.418 4.640 -0.224 0.000 0.231 103 D C -1.086 175.050 176.300 -0.274 0.000 1.163 103 D CA -0.349 53.548 54.000 -0.172 0.000 1.077 103 D CB -1.404 39.354 40.800 -0.070 0.000 1.110 103 D HN -0.098 8.198 8.370 -0.029 0.057 0.499 104 L N -0.643 120.390 121.223 -0.317 0.000 2.490 104 L HA 0.244 4.759 4.340 -0.038 -0.198 0.245 104 L C -0.225 176.297 176.870 -0.579 0.000 1.185 104 L CA -0.676 54.010 54.840 -0.256 0.000 0.813 104 L CB 1.589 43.519 42.059 -0.216 0.000 1.233 104 L HN -0.082 7.948 8.230 -0.271 0.037 0.489 105 Y N -4.516 115.729 120.300 -0.093 0.000 2.433 105 Y HA 0.545 5.241 4.550 -0.081 -0.195 0.337 105 Y C -1.307 174.537 175.900 -0.092 0.000 1.026 105 Y CA -0.982 57.068 58.100 -0.083 0.000 1.037 105 Y CB 3.391 41.810 38.460 -0.068 0.000 1.245 105 Y HN -0.246 8.183 8.280 0.081 -0.101 0.443 106 L N 1.971 123.200 121.223 0.010 0.000 2.334 106 L HA 0.895 5.463 4.340 -0.026 -0.243 0.273 106 L C -2.077 174.775 176.870 -0.030 0.000 1.013 106 L CA -2.306 52.508 54.840 -0.043 0.000 0.816 106 L CB 4.514 46.487 42.059 -0.143 0.000 1.278 106 L HN 0.659 8.883 8.230 -0.012 0.000 0.431 107 V N 3.896 123.786 119.914 -0.039 0.000 2.555 107 V HA 0.842 5.264 4.120 -0.075 -0.347 0.302 107 V C -0.041 175.990 176.094 -0.106 0.000 1.038 107 V CA -3.131 59.127 62.300 -0.069 0.000 0.887 107 V CB 2.544 34.338 31.823 -0.047 0.000 0.991 107 V HN 0.259 8.434 8.190 -0.025 0.000 0.434 108 T N 4.185 118.620 114.554 -0.198 0.000 2.770 108 T HA 0.141 4.408 4.350 -0.138 0.000 0.281 108 T C 0.644 175.218 174.700 -0.211 0.000 0.981 108 T CA -2.040 59.919 62.100 -0.235 0.000 0.955 108 T CB 1.584 70.208 68.868 -0.407 0.000 1.060 108 T HN 0.538 8.514 8.240 -0.238 0.120 0.531 109 R N -2.663 117.768 120.500 -0.114 0.000 2.204 109 R HA -0.376 3.961 4.340 -0.005 0.000 0.253 109 R C -0.034 176.273 176.300 0.011 0.000 1.172 109 R CA 2.556 58.647 56.100 -0.016 0.000 0.994 109 R CB -0.668 29.654 30.300 0.037 0.000 0.874 109 R HN 0.479 8.683 8.270 -0.109 0.000 0.462 110 H N -5.678 113.362 119.070 -0.049 0.000 2.326 110 H HA 0.218 4.757 4.556 -0.029 0.000 0.272 110 H C -0.886 174.436 175.328 -0.009 0.000 0.949 110 H CA 0.259 56.291 56.048 -0.028 0.000 1.175 110 H CB 1.831 31.578 29.762 -0.025 0.000 1.462 110 H HN -0.652 7.367 8.280 -0.375 0.036 0.514 111 A N -0.440 121.924 122.820 -0.760 0.000 1.508 111 A HA 0.031 4.254 4.320 -0.162 0.000 0.143 111 A C -1.886 175.518 177.584 -0.300 0.000 1.532 111 A CA 0.260 52.115 52.037 -0.304 0.000 2.572 111 A CB 0.777 19.764 19.000 -0.022 0.000 2.693 111 A HN -0.559 6.412 8.150 -1.965 0.000 1.315 112 D N -2.186 118.107 120.400 -0.178 0.000 3.038 112 D HA -0.270 4.423 4.640 0.088 0.000 0.229 112 D C -1.845 174.452 176.300 -0.005 0.000 1.182 112 D CA 0.175 54.174 54.000 -0.001 0.000 0.852 112 D CB -0.389 40.444 40.800 0.055 0.000 0.932 112 D HN -0.027 8.288 8.370 -0.091 0.000 0.406 113 V N 1.893 121.815 119.914 0.013 0.000 2.352 113 V HA -0.046 4.232 4.120 0.033 -0.138 0.253 113 V C -0.170 175.970 176.094 0.076 0.000 1.083 113 V CA -0.193 62.129 62.300 0.037 0.000 0.993 113 V CB -0.162 31.672 31.823 0.017 0.000 1.111 113 V HN -0.190 8.011 8.190 0.019 0.000 0.490 114 I N 8.645 129.259 120.570 0.075 0.000 2.740 114 I HA 0.426 4.632 4.170 0.061 0.000 0.303 114 I C -3.012 173.117 176.117 0.020 0.000 1.044 114 I CA -4.433 56.896 61.300 0.047 0.000 1.064 114 I CB 2.788 40.782 38.000 -0.011 0.000 1.249 114 I HN 0.117 8.358 8.210 0.052 0.000 0.433 115 P HA 0.466 4.535 4.420 -0.844 -0.156 0.296 115 P C -1.870 175.232 177.300 -0.329 0.000 1.306 115 P CA -1.369 61.472 63.100 -0.432 0.000 0.818 115 P CB 0.575 32.053 31.700 -0.371 0.000 0.969 116 V N 3.856 123.538 119.914 -0.387 0.000 2.588 116 V HA 0.516 4.724 4.120 -0.180 -0.196 0.304 116 V C -1.332 174.624 176.094 -0.230 0.000 1.042 116 V CA -2.279 59.877 62.300 -0.239 0.000 0.877 116 V CB 3.271 34.970 31.823 -0.207 0.000 0.996 116 V HN 0.762 8.495 8.190 -0.548 0.128 0.425 117 R N 6.168 126.579 120.500 -0.149 0.000 2.202 117 R HA 0.391 4.881 4.340 -0.134 -0.230 0.334 117 R C -0.491 175.776 176.300 -0.055 0.000 1.036 117 R CA -2.434 53.602 56.100 -0.107 0.000 0.878 117 R CB 0.803 31.059 30.300 -0.073 0.000 1.067 117 R HN 0.240 8.439 8.270 -0.119 0.000 0.457 118 R N 8.253 128.725 120.500 -0.047 0.000 2.484 118 R HA -0.233 4.250 4.340 0.059 -0.108 0.293 118 R C -0.138 176.210 176.300 0.079 0.000 1.023 118 R CA 1.478 57.600 56.100 0.038 0.000 1.037 118 R CB 0.334 30.661 30.300 0.044 0.000 0.951 118 R HN 0.035 8.260 8.270 -0.076 0.000 0.418 119 R N 5.349 125.921 120.500 0.120 0.000 2.334 119 R HA 0.217 4.590 4.340 0.056 0.000 0.216 119 R C -0.387 175.967 176.300 0.090 0.000 0.905 119 R CA -1.362 54.789 56.100 0.084 0.000 1.064 119 R CB 0.255 30.600 30.300 0.074 0.000 1.046 119 R HN 0.911 9.224 8.270 0.174 0.061 0.508 120 G N -1.602 107.282 108.800 0.140 0.000 2.316 120 G HA2 0.034 4.017 3.960 0.040 0.000 0.296 120 G HA3 0.034 4.034 3.960 0.068 0.000 0.296 120 G C -1.409 173.565 174.900 0.123 0.000 1.399 120 G CA 0.121 45.274 45.100 0.088 0.000 0.833 120 G HN -0.790 7.562 8.290 0.218 0.069 0.565 121 D N -1.395 119.012 120.400 0.012 0.000 2.309 121 D HA -0.217 4.529 4.640 0.177 0.000 0.212 121 D C 0.260 176.156 176.300 -0.674 0.000 0.968 121 D CA 2.738 56.700 54.000 -0.064 0.000 0.882 121 D CB 0.281 41.031 40.800 -0.083 0.000 0.918 121 D HN 0.223 8.588 8.370 -0.007 0.000 0.503 122 S N -7.228 108.112 115.700 -0.600 0.000 2.749 122 S HA 0.257 4.073 4.470 -1.511 -0.253 0.246 122 S C -0.559 173.779 174.600 -0.436 0.000 1.023 122 S CA -0.975 56.712 58.200 -0.854 0.000 1.012 122 S CB 1.022 63.984 63.200 -0.397 0.000 0.942 122 S HN -0.425 7.672 8.310 -0.275 0.049 0.531 123 R N 0.912 121.406 120.500 -0.010 0.000 2.626 123 R HA 0.579 5.241 4.340 0.281 -0.154 0.274 123 R C -1.924 174.647 176.300 0.452 0.000 1.031 123 R CA -0.325 55.938 56.100 0.272 0.000 0.898 123 R CB 3.884 34.251 30.300 0.112 0.000 1.222 123 R HN -0.325 7.869 8.270 0.075 0.122 0.455 124 G N 2.124 111.121 108.800 0.328 0.000 2.682 124 G HA2 0.499 4.498 3.960 0.066 0.000 0.300 124 G HA3 0.499 4.747 3.960 0.119 -0.217 0.300 124 G C -2.621 172.323 174.900 0.073 0.000 1.391 124 G CA -0.262 44.924 45.100 0.144 0.000 0.990 124 G HN 1.024 9.399 8.290 0.315 0.104 0.501 125 S N 4.126 119.836 115.700 0.017 0.000 2.411 125 S HA 0.164 4.647 4.470 0.021 0.000 0.294 125 S C -0.903 173.673 174.600 -0.039 0.000 1.115 125 S CA 0.224 58.424 58.200 -0.001 0.000 1.071 125 S CB 1.063 64.258 63.200 -0.008 0.000 0.967 125 S HN 0.845 9.020 8.310 0.001 0.135 0.488 126 L N 7.791 128.994 121.223 -0.033 0.000 2.485 126 L HA -0.121 4.163 4.340 -0.093 0.000 0.279 126 L C -0.532 176.306 176.870 -0.054 0.000 1.124 126 L CA 0.324 55.127 54.840 -0.062 0.000 0.888 126 L CB 0.069 42.095 42.059 -0.055 0.000 1.217 126 L HN 0.594 8.821 8.230 -0.006 0.000 0.464 127 L N 6.741 127.922 121.223 -0.070 0.000 2.131 127 L HA -0.238 4.074 4.340 -0.047 0.000 0.210 127 L C 0.775 177.619 176.870 -0.043 0.000 1.092 127 L CA 2.115 56.921 54.840 -0.056 0.000 0.759 127 L CB -0.269 41.747 42.059 -0.071 0.000 0.903 127 L HN -0.108 8.064 8.230 -0.096 0.000 0.435 128 S N -1.624 114.048 115.700 -0.046 0.000 2.528 128 S HA 0.240 4.688 4.470 -0.037 0.000 0.303 128 S C -2.142 172.433 174.600 -0.041 0.000 1.123 128 S CA -1.788 56.387 58.200 -0.042 0.000 1.138 128 S CB 1.125 64.299 63.200 -0.043 0.000 0.984 128 S HN -0.377 7.872 8.310 -0.056 0.027 0.474 129 P HA 0.143 4.704 4.420 -0.013 -0.149 0.268 129 P C -1.274 176.006 177.300 -0.034 0.000 1.205 129 P CA -0.177 62.910 63.100 -0.021 0.000 0.771 129 P CB 1.217 32.910 31.700 -0.012 0.000 0.858 130 R N -0.355 120.134 120.500 -0.018 0.000 2.764 130 R HA 0.464 4.762 4.340 -0.070 0.000 0.270 130 R C -2.683 173.632 176.300 0.026 0.000 1.014 130 R CA -2.986 53.090 56.100 -0.040 0.000 0.904 130 R CB 3.028 33.270 30.300 -0.096 0.000 1.236 130 R HN -0.139 8.134 8.270 0.006 0.000 0.466 131 P HA 0.065 4.772 4.420 0.062 -0.250 0.262 131 P C 0.749 178.137 177.300 0.146 0.000 1.199 131 P CA -0.328 62.820 63.100 0.080 0.000 0.763 131 P CB 0.378 32.123 31.700 0.076 0.000 0.790 132 V N 6.253 126.242 119.914 0.126 0.000 2.527 132 V HA -0.442 3.781 4.120 0.171 0.000 0.255 132 V C 1.396 177.588 176.094 0.163 0.000 1.081 132 V CA 2.893 65.284 62.300 0.151 0.000 1.092 132 V CB 0.090 31.987 31.823 0.122 0.000 0.673 132 V HN -0.110 8.138 8.190 0.097 0.000 0.470 133 S N -0.273 115.514 115.700 0.146 0.000 2.400 133 S HA -0.322 4.214 4.470 0.111 0.000 0.232 133 S C 2.016 176.715 174.600 0.164 0.000 1.025 133 S CA 3.071 61.351 58.200 0.134 0.000 0.993 133 S CB -0.214 63.056 63.200 0.115 0.000 0.808 133 S HN -0.104 8.247 8.310 0.130 0.037 0.478 134 Y N 1.354 121.696 120.300 0.071 0.000 2.373 134 Y HA -0.236 4.364 4.550 0.082 0.000 0.293 134 Y C -0.155 175.801 175.900 0.093 0.000 1.129 134 Y CA 2.389 60.536 58.100 0.078 0.000 1.226 134 Y CB 0.327 38.824 38.460 0.062 0.000 1.000 134 Y HN -0.127 8.204 8.280 0.310 0.136 0.549 135 L N -4.260 117.045 121.223 0.135 0.000 2.612 135 L HA -0.045 4.279 4.340 -0.027 0.000 0.230 135 L C -0.412 176.540 176.870 0.136 0.000 1.140 135 L CA -0.701 54.196 54.840 0.094 0.000 0.896 135 L CB -0.390 41.785 42.059 0.194 0.000 1.065 135 L HN -0.705 7.506 8.230 0.231 0.158 0.447 136 K N 0.079 120.535 120.400 0.093 0.000 2.382 136 K HA -0.158 4.247 4.320 0.141 0.000 0.286 136 K C 0.795 177.453 176.600 0.098 0.000 1.062 136 K CA 0.998 57.350 56.287 0.108 0.000 1.000 136 K CB -1.384 31.166 32.500 0.082 0.000 0.954 136 K HN -0.819 7.274 8.250 0.069 0.198 0.470 137 G N 4.680 113.571 108.800 0.152 0.000 2.195 137 G HA2 -0.256 3.783 3.960 0.131 0.000 0.224 137 G HA3 -0.256 3.952 3.960 0.247 -0.099 0.224 137 G C 1.214 176.226 174.900 0.187 0.000 0.990 137 G CA 0.451 45.657 45.100 0.178 0.000 0.639 137 G HN 0.296 8.694 8.290 0.180 0.000 0.514 138 S N 1.646 117.464 115.700 0.196 0.000 2.481 138 S HA -0.103 4.428 4.470 0.102 0.000 0.231 138 S C 0.534 175.407 174.600 0.455 0.000 0.996 138 S CA 2.135 60.461 58.200 0.211 0.000 0.942 138 S CB 0.375 63.643 63.200 0.114 0.000 0.768 138 S HN 0.172 8.405 8.310 0.196 0.195 0.520 139 S N 0.672 116.675 115.700 0.504 0.000 2.572 139 S HA -0.132 4.741 4.470 0.516 -0.093 0.279 139 S C 0.761 175.521 174.600 0.267 0.000 1.341 139 S CA 1.077 59.490 58.200 0.355 0.000 1.043 139 S CB -0.013 63.234 63.200 0.079 0.000 0.887 139 S HN -0.626 7.877 8.310 0.389 0.041 0.516 140 G N 2.943 111.886 108.800 0.240 0.000 2.195 140 G HA2 -0.409 3.864 3.960 0.312 0.000 0.246 140 G HA3 -0.409 3.694 3.960 0.237 0.000 0.246 140 G C -0.099 174.946 174.900 0.242 0.000 0.984 140 G CA 0.503 45.755 45.100 0.254 0.000 0.633 140 G HN 0.950 9.264 8.290 0.244 0.122 0.525 141 G N 1.032 109.980 108.800 0.248 0.000 2.514 141 G HA2 0.292 4.338 3.960 0.144 0.000 0.245 141 G HA3 0.292 4.330 3.960 0.130 0.000 0.245 141 G C -2.944 172.057 174.900 0.169 0.000 1.488 141 G CA -0.936 44.266 45.100 0.169 0.000 1.063 141 G HN -0.502 7.891 8.290 0.314 0.086 0.557 142 P HA 0.493 5.179 4.420 0.114 -0.197 0.360 142 P C -1.936 175.375 177.300 0.017 0.000 1.457 142 P CA -0.979 62.172 63.100 0.085 0.000 1.396 142 P CB 3.730 35.482 31.700 0.088 0.000 2.445 143 L N 2.061 123.252 121.223 -0.053 0.000 2.288 143 L HA 0.354 4.762 4.340 -0.084 -0.118 0.283 143 L C -0.684 176.156 176.870 -0.049 0.000 1.072 143 L CA -0.528 54.239 54.840 -0.122 0.000 0.862 143 L CB 0.045 41.892 42.059 -0.354 0.000 1.245 143 L HN 0.907 8.985 8.230 -0.059 0.117 0.432 144 L N 2.836 124.081 121.223 0.037 0.000 2.349 144 L HA 0.244 4.779 4.340 0.058 -0.161 0.275 144 L C 0.753 177.696 176.870 0.120 0.000 1.115 144 L CA -1.161 53.722 54.840 0.071 0.000 0.820 144 L CB -0.226 41.872 42.059 0.064 0.000 1.135 144 L HN 0.342 8.609 8.230 0.061 0.000 0.445 145 C N 5.072 124.420 119.300 0.080 0.000 2.835 145 C HA -0.027 4.483 4.460 0.082 0.000 0.340 145 C C 0.579 175.632 174.990 0.105 0.000 1.387 145 C CA 1.011 60.080 59.018 0.085 0.000 2.196 145 C CB -1.484 26.303 27.740 0.080 0.000 2.473 145 C HN 0.691 8.857 8.230 0.079 0.112 0.757 146 P HA -0.117 4.377 4.420 0.123 0.000 0.237 146 P C -0.749 176.487 177.300 -0.106 0.000 1.178 146 P CA 1.209 64.358 63.100 0.082 0.000 0.766 146 P CB -0.246 31.530 31.700 0.127 0.000 0.876 147 S N -1.391 114.177 115.700 -0.221 0.000 2.539 147 S HA 0.028 4.349 4.470 -0.248 0.000 0.221 147 S C 0.572 174.807 174.600 -0.607 0.000 0.987 147 S CA -0.361 57.591 58.200 -0.412 0.000 0.929 147 S CB 0.397 63.304 63.200 -0.488 0.000 0.832 147 S HN -0.140 7.985 8.310 -0.196 0.068 0.492 148 G N 0.334 108.871 108.800 -0.438 0.000 2.164 148 G HA2 -0.223 3.615 3.960 -0.203 0.000 0.212 148 G HA3 -0.223 3.656 3.960 -0.134 0.000 0.212 148 G C -2.292 172.536 174.900 -0.120 0.000 1.031 148 G CA 0.125 45.078 45.100 -0.245 0.000 0.730 148 G HN -0.684 7.424 8.290 -0.303 0.000 0.501 149 H N -1.390 117.696 119.070 0.026 0.000 2.551 149 H HA 0.366 5.023 4.556 0.030 -0.083 0.321 149 H C -1.485 173.862 175.328 0.033 0.000 1.028 149 H CA -2.657 53.409 56.048 0.030 0.000 1.215 149 H CB 1.623 31.401 29.762 0.028 0.000 1.414 149 H HN -0.726 7.450 8.280 -0.174 0.000 0.480 150 A N 5.812 128.728 122.820 0.160 0.000 2.404 150 A HA -0.018 4.351 4.320 0.081 0.000 0.273 150 A C -0.965 176.672 177.584 0.089 0.000 1.144 150 A CA 0.134 52.234 52.037 0.105 0.000 0.806 150 A CB 0.347 19.414 19.000 0.111 0.000 1.080 150 A HN 0.976 9.227 8.150 0.169 0.000 0.509 151 V N -3.274 116.676 119.914 0.060 0.000 3.382 151 V HA 0.399 4.561 4.120 0.070 0.000 0.296 151 V C -1.678 174.480 176.094 0.106 0.000 1.529 151 V CA -1.570 60.771 62.300 0.068 0.000 1.048 151 V CB 1.154 33.014 31.823 0.062 0.000 0.878 151 V HN -0.442 7.767 8.190 0.030 0.000 0.442 152 G N -0.343 108.472 108.800 0.026 0.000 2.753 152 G HA2 0.439 3.964 3.960 -0.725 0.000 0.295 152 G HA3 0.439 4.943 3.960 0.589 -0.191 0.295 152 G C -3.188 171.801 174.900 0.148 0.000 1.437 152 G CA 0.223 45.375 45.100 0.086 0.000 1.094 152 G HN -0.893 7.392 8.290 -0.009 0.000 0.540 153 I N 5.366 126.167 120.570 0.384 0.000 2.330 153 I HA 0.467 4.980 4.170 0.249 -0.193 0.289 153 I C -0.833 175.542 176.117 0.429 0.000 1.001 153 I CA -1.496 59.995 61.300 0.319 0.000 1.193 153 I CB 2.866 41.035 38.000 0.281 0.000 1.345 153 I HN 0.131 8.668 8.210 0.545 0.000 0.461 154 F N 9.199 129.278 119.950 0.216 0.000 2.604 154 F HA -0.219 4.620 4.527 0.303 -0.131 0.393 154 F C -1.012 174.943 175.800 0.258 0.000 1.043 154 F CA 0.984 59.126 58.000 0.237 0.000 1.227 154 F CB 0.473 39.562 39.000 0.148 0.000 1.016 154 F HN 0.693 9.254 8.300 0.435 0.000 0.556 155 R N 8.194 128.506 120.500 -0.314 0.000 2.310 155 R HA 0.130 4.556 4.340 0.143 0.000 0.199 155 R C -1.177 174.811 176.300 -0.521 0.000 0.891 155 R CA -0.261 55.736 56.100 -0.172 0.000 1.060 155 R CB 3.200 33.487 30.300 -0.021 0.000 1.188 155 R HN 1.145 9.158 8.270 -0.216 0.127 0.607 156 A N -2.680 119.623 122.820 -0.861 0.000 2.594 156 A HA 0.212 4.228 4.320 -0.506 0.000 0.296 156 A C -3.125 174.328 177.584 -0.218 0.000 1.061 156 A CA -0.355 51.353 52.037 -0.548 0.000 0.689 156 A CB 3.238 22.058 19.000 -0.301 0.000 1.280 156 A HN -0.431 7.167 8.150 -0.919 0.000 0.406 157 A N 1.284 124.178 122.820 0.124 0.000 2.301 157 A HA 0.403 5.127 4.320 0.674 0.000 0.312 157 A C -0.620 177.080 177.584 0.193 0.000 1.182 157 A CA -1.244 51.048 52.037 0.425 0.000 0.826 157 A CB 1.681 20.951 19.000 0.450 0.000 1.134 157 A HN 0.149 8.313 8.150 0.023 0.000 0.501 158 V N 3.398 123.418 119.914 0.177 0.000 2.284 158 V HA 0.177 4.342 4.120 0.076 0.000 0.260 158 V C -1.526 174.619 176.094 0.086 0.000 1.084 158 V CA -0.846 61.514 62.300 0.101 0.000 0.894 158 V CB -0.865 31.013 31.823 0.091 0.000 1.119 158 V HN 0.549 8.871 8.190 0.220 0.000 0.484 159 C N 7.194 126.539 119.300 0.076 0.000 2.325 159 C HA 0.769 5.409 4.460 0.067 -0.140 0.347 159 C C 0.340 175.357 174.990 0.044 0.000 1.263 159 C CA -2.383 56.674 59.018 0.064 0.000 1.806 159 C CB 0.762 28.544 27.740 0.070 0.000 2.405 159 C HN 0.187 8.461 8.230 0.072 0.000 0.537 160 T N 6.850 121.427 114.554 0.038 0.000 3.259 160 T HA -0.074 4.291 4.350 0.026 0.000 0.190 160 T C 1.590 176.304 174.700 0.025 0.000 0.797 160 T CA 0.517 62.633 62.100 0.027 0.000 2.302 160 T CB -0.023 68.859 68.868 0.023 0.000 1.952 160 T HN 0.335 8.599 8.240 0.040 0.000 0.414 161 R N 1.078 121.590 120.500 0.021 0.000 2.083 161 R HA -0.113 4.237 4.340 0.017 0.000 0.237 161 R C 0.660 176.975 176.300 0.024 0.000 1.137 161 R CA 1.519 57.630 56.100 0.019 0.000 0.951 161 R CB 0.281 30.590 30.300 0.015 0.000 0.851 161 R HN 0.124 8.405 8.270 0.020 0.000 0.434 162 G N -2.646 106.171 108.800 0.028 0.000 5.413 162 G HA2 -0.026 3.953 3.960 0.032 0.000 0.206 162 G HA3 -0.026 3.957 3.960 0.039 0.000 0.206 162 G C -2.897 172.029 174.900 0.042 0.000 0.794 162 G CA 0.076 45.197 45.100 0.035 0.000 0.751 162 G HN -0.200 8.106 8.290 0.026 0.000 0.334 163 V N -3.714 116.225 119.914 0.042 0.000 3.012 163 V HA 0.679 5.032 4.120 0.059 -0.198 0.307 163 V C -2.663 173.463 176.094 0.053 0.000 1.166 163 V CA -3.251 59.077 62.300 0.046 0.000 0.974 163 V CB 3.182 35.020 31.823 0.024 0.000 1.040 163 V HN -0.654 7.559 8.190 0.038 0.000 0.428 164 A N 3.408 126.269 122.820 0.067 0.000 2.409 164 A HA 0.150 4.718 4.320 0.086 -0.197 0.267 164 A C -0.438 177.176 177.584 0.049 0.000 1.127 164 A CA -0.153 51.930 52.037 0.077 0.000 0.795 164 A CB 0.826 19.890 19.000 0.106 0.000 1.061 164 A HN 0.594 8.789 8.150 0.075 0.000 0.502 165 K N 0.868 121.298 120.400 0.050 0.000 2.372 165 K HA 0.186 4.518 4.320 0.020 0.000 0.200 165 K C -0.929 175.695 176.600 0.040 0.000 1.022 165 K CA -1.638 54.668 56.287 0.033 0.000 1.125 165 K CB -0.143 32.374 32.500 0.028 0.000 0.855 165 K HN 0.890 9.069 8.250 0.060 0.107 0.524 166 A N -2.465 120.393 122.820 0.065 0.000 2.580 166 A HA 0.247 4.697 4.320 0.061 -0.093 0.301 166 A C -3.061 174.618 177.584 0.157 0.000 1.054 166 A CA 0.175 52.263 52.037 0.085 0.000 0.751 166 A CB 2.442 21.489 19.000 0.078 0.000 1.275 166 A HN -0.770 7.360 8.150 0.079 0.067 0.403 167 V N -1.720 118.308 119.914 0.190 0.000 2.435 167 V HA 0.780 5.374 4.120 0.614 -0.105 0.290 167 V C -1.352 175.038 176.094 0.494 0.000 1.030 167 V CA -2.442 60.113 62.300 0.426 0.000 0.881 167 V CB 1.587 33.510 31.823 0.166 0.000 0.983 167 V HN 0.967 9.127 8.190 0.131 0.108 0.445 168 D N 5.829 126.523 120.400 0.489 0.000 2.181 168 D HA 0.667 5.648 4.640 0.260 -0.185 0.248 168 D C -0.617 175.892 176.300 0.348 0.000 1.020 168 D CA -0.756 53.405 54.000 0.269 0.000 0.891 168 D CB 3.240 44.067 40.800 0.046 0.000 1.187 168 D HN 0.634 9.238 8.370 0.562 0.103 0.443 169 F N -3.249 116.756 119.950 0.092 0.000 2.686 169 F HA 0.560 5.309 4.527 0.064 -0.183 0.311 169 F C -2.532 173.299 175.800 0.052 0.000 1.128 169 F CA -1.515 56.545 58.000 0.100 0.000 0.946 169 F CB 2.793 41.908 39.000 0.192 0.000 1.336 169 F HN -0.117 7.910 8.300 -0.241 0.129 0.457 170 V N 0.694 120.682 119.914 0.122 0.000 2.686 170 V HA 0.256 4.298 4.120 -0.130 0.000 0.295 170 V C -1.184 174.919 176.094 0.014 0.000 1.055 170 V CA -2.182 60.110 62.300 -0.012 0.000 1.050 170 V CB 0.434 32.308 31.823 0.085 0.000 0.984 170 V HN 0.852 9.124 8.190 0.303 0.100 0.482 171 P HA 0.186 4.671 4.420 0.108 0.000 0.284 171 P C 0.092 177.343 177.300 -0.082 0.000 1.253 171 P CA -1.281 61.793 63.100 -0.043 0.000 0.800 171 P CB 0.931 32.565 31.700 -0.110 0.000 0.961 172 V N 3.972 123.864 119.914 -0.037 0.000 2.626 172 V HA -0.311 3.633 4.120 -0.293 0.000 0.252 172 V C 0.640 176.625 176.094 -0.181 0.000 1.067 172 V CA 2.260 64.468 62.300 -0.153 0.000 1.081 172 V CB 0.091 31.884 31.823 -0.049 0.000 0.686 172 V HN -0.129 8.101 8.190 0.068 0.000 0.468 173 E N -1.959 118.177 120.200 -0.107 0.000 2.209 173 E HA -0.336 4.110 4.350 -0.083 -0.146 0.196 173 E C 2.096 178.612 176.600 -0.141 0.000 0.993 173 E CA 2.985 59.327 56.400 -0.098 0.000 0.819 173 E CB -1.038 28.627 29.700 -0.060 0.000 0.745 173 E HN 0.159 8.456 8.360 -0.064 0.026 0.477 174 S N -1.227 114.363 115.700 -0.184 0.000 2.428 174 S HA -0.228 4.167 4.470 -0.126 0.000 0.230 174 S C 1.504 175.895 174.600 -0.349 0.000 1.014 174 S CA 2.796 60.877 58.200 -0.199 0.000 0.957 174 S CB -0.305 62.790 63.200 -0.174 0.000 0.784 174 S HN -0.558 7.504 8.310 -0.178 0.141 0.499 175 M N 1.125 120.389 119.600 -0.559 0.000 2.175 175 M HA -0.295 3.374 4.480 -1.352 0.000 0.264 175 M C 1.959 178.126 176.300 -0.223 0.000 1.063 175 M CA 3.687 58.505 55.300 -0.804 0.000 1.119 175 M CB 0.055 32.062 32.600 -0.988 0.000 1.377 175 M HN -0.238 7.592 8.290 -0.491 0.165 0.415 176 E N -1.283 118.819 120.200 -0.164 0.000 2.110 176 E HA -0.326 4.013 4.350 -0.018 0.000 0.193 176 E C 2.058 178.617 176.600 -0.069 0.000 0.988 176 E CA 3.445 59.805 56.400 -0.066 0.000 0.804 176 E CB -0.183 29.480 29.700 -0.060 0.000 0.745 176 E HN -0.529 7.606 8.360 -0.203 0.102 0.458 177 T N -3.315 111.178 114.554 -0.101 0.000 2.746 177 T HA -0.253 4.073 4.350 -0.041 0.000 0.267 177 T C 2.024 176.656 174.700 -0.114 0.000 1.039 177 T CA 4.468 66.524 62.100 -0.074 0.000 1.142 177 T CB -0.860 67.980 68.868 -0.048 0.000 0.866 177 T HN -0.534 7.615 8.240 -0.129 0.014 0.444 178 T N 4.581 118.971 114.554 -0.272 0.000 2.788 178 T HA -0.204 4.022 4.350 -0.428 -0.134 0.268 178 T C 1.009 175.636 174.700 -0.121 0.000 1.044 178 T CA 3.692 65.535 62.100 -0.428 0.000 1.139 178 T CB -0.502 67.895 68.868 -0.785 0.000 0.867 178 T HN -0.790 7.184 8.240 -0.291 0.091 0.454 179 M N -1.694 117.885 119.600 -0.035 0.000 2.159 179 M HA -0.458 4.037 4.480 0.024 0.000 0.263 179 M C 1.707 178.007 176.300 0.001 0.000 1.063 179 M CA 3.847 59.155 55.300 0.013 0.000 1.110 179 M CB 0.072 32.697 32.600 0.040 0.000 1.374 179 M HN -0.629 7.555 8.290 -0.028 0.089 0.411 180 R N -3.217 117.277 120.500 -0.009 0.000 2.096 180 R HA -0.270 4.072 4.340 0.003 0.000 0.235 180 R C -0.075 176.230 176.300 0.008 0.000 1.127 180 R CA 1.853 57.953 56.100 -0.000 0.000 0.968 180 R CB 0.707 31.005 30.300 -0.004 0.000 0.861 180 R HN -0.202 7.959 8.270 -0.023 0.095 0.440 181 A N -3.677 119.149 122.820 0.011 0.000 2.500 181 A HA 0.273 4.610 4.320 0.029 0.000 0.291 181 A C -2.189 175.434 177.584 0.065 0.000 1.048 181 A CA -0.541 51.516 52.037 0.034 0.000 0.791 181 A CB 2.128 21.152 19.000 0.039 0.000 1.309 181 A HN -0.474 7.577 8.150 -0.006 0.095 0.397 182 S N 4.426 120.170 115.700 0.073 0.000 3.024 182 S HA -0.119 4.476 4.470 0.208 0.000 0.316 182 S C 0.778 175.484 174.600 0.176 0.000 1.197 182 S CA 0.152 58.440 58.200 0.147 0.000 1.097 182 S CB -0.717 62.533 63.200 0.084 0.000 1.471 182 S HN 0.394 8.733 8.310 0.050 0.000 0.543 183 K N 7.143 127.703 120.400 0.267 0.000 10.031 183 K HA -0.487 3.930 4.320 0.163 0.000 0.514 183 K C -0.175 176.473 176.600 0.080 0.000 0.374 183 K CA 2.190 58.565 56.287 0.147 0.000 1.951 183 K CB -0.756 31.782 32.500 0.064 0.000 0.736 183 K HN 0.370 8.861 8.250 0.402 0.000 1.121 184 K N -1.415 119.020 120.400 0.058 0.000 3.419 184 K HA -0.322 4.014 4.320 0.027 0.000 0.272 184 K C 0.142 176.756 176.600 0.023 0.000 0.973 184 K CA 0.833 57.141 56.287 0.035 0.000 0.749 184 K CB -1.374 31.149 32.500 0.039 0.000 1.403 184 K HN 0.250 8.473 8.250 0.060 0.063 0.456 185 K N -1.204 119.205 120.400 0.014 0.000 2.103 185 K HA -0.275 4.048 4.320 0.005 0.000 0.204 185 K C 0.269 176.871 176.600 0.004 0.000 1.052 185 K CA 1.611 57.900 56.287 0.005 0.000 0.945 185 K CB 0.311 32.809 32.500 -0.004 0.000 0.722 185 K HN 0.239 8.497 8.250 0.013 0.000 0.443 186 K N 0.000 120.402 120.400 0.004 0.000 2.780 186 K HA 0.000 4.321 4.320 0.001 0.000 0.191 186 K CA 0.000 56.289 56.287 0.003 0.000 0.838 186 K CB 0.000 32.501 32.500 0.002 0.000 1.064 186 K HN 0.000 8.253 8.250 0.005 0.000 0.543