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 1bt7_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 4.338 4.350 -0.020 0.000 0.228 22 T C 0.000 174.689 174.700 -0.019 0.000 1.109 22 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 22 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 23 G N 1.192 109.979 108.800 -0.022 0.000 3.743 23 G HA2 0.032 3.981 3.960 -0.017 0.000 0.289 23 G HA3 0.032 3.973 3.960 -0.031 0.000 0.289 23 G C -2.321 172.566 174.900 -0.021 0.000 2.097 23 G CA 0.030 45.116 45.100 -0.023 0.000 0.624 23 G HN -0.066 8.211 8.290 -0.022 0.000 0.402 24 R N 0.216 120.709 120.500 -0.013 0.000 2.724 24 R HA 0.253 4.585 4.340 -0.013 0.000 0.284 24 R C -1.265 175.034 176.300 -0.001 0.000 1.481 24 R CA -1.237 54.857 56.100 -0.009 0.000 1.652 24 R CB -0.479 29.817 30.300 -0.008 0.000 1.175 24 R HN -0.200 8.064 8.270 -0.010 0.000 0.613 25 D N 1.499 121.900 120.400 0.002 0.000 2.382 25 D HA -0.120 4.526 4.640 0.011 0.000 0.245 25 D C -0.141 176.168 176.300 0.016 0.000 1.120 25 D CA -0.105 53.902 54.000 0.012 0.000 0.890 25 D CB 1.777 42.589 40.800 0.019 0.000 1.201 25 D HN -0.041 8.328 8.370 -0.003 0.000 0.433 26 K N 3.683 124.094 120.400 0.018 0.000 2.166 26 K HA -0.102 4.229 4.320 0.017 0.000 0.273 26 K C -0.283 176.334 176.600 0.029 0.000 1.095 26 K CA 0.391 56.690 56.287 0.020 0.000 0.985 26 K CB -0.559 31.952 32.500 0.018 0.000 1.172 26 K HN 0.284 8.544 8.250 0.017 0.000 0.401 27 N N 2.903 121.622 118.700 0.031 0.000 2.366 27 N HA -0.003 4.767 4.740 0.050 0.000 0.277 27 N C -0.566 174.968 175.510 0.040 0.000 1.275 27 N CA -0.032 53.044 53.050 0.043 0.000 0.964 27 N CB 1.136 39.650 38.487 0.046 0.000 1.167 27 N HN -0.067 8.329 8.380 0.026 0.000 0.568 28 Q N 0.537 120.364 119.800 0.046 0.000 3.761 28 Q HA 0.121 4.481 4.340 0.034 0.000 0.206 28 Q C -0.653 175.373 176.000 0.043 0.000 0.900 28 Q CA -0.694 55.133 55.803 0.040 0.000 0.737 28 Q CB 0.652 29.414 28.738 0.040 0.000 1.454 28 Q HN 0.165 8.468 8.270 0.055 0.000 0.448 29 V N -0.746 119.193 119.914 0.041 0.000 3.994 29 V HA 0.011 4.161 4.120 0.050 0.000 0.269 29 V C 0.090 176.205 176.094 0.036 0.000 0.932 29 V CA -0.453 61.872 62.300 0.042 0.000 0.938 29 V CB 0.561 32.407 31.823 0.039 0.000 1.214 29 V HN -0.123 8.090 8.190 0.038 0.000 0.423 30 E N 0.464 120.684 120.200 0.034 0.000 2.613 30 E HA -0.431 4.045 4.350 0.028 -0.110 0.161 30 E C -1.121 175.496 176.600 0.029 0.000 1.664 30 E CA 0.936 57.353 56.400 0.029 0.000 0.661 30 E CB -1.229 28.486 29.700 0.024 0.000 1.098 30 E HN 0.294 8.676 8.360 0.036 0.000 0.364 31 G N 2.385 111.204 108.800 0.031 0.000 3.206 31 G HA2 -0.063 3.911 3.960 0.023 0.000 0.111 31 G HA3 -0.063 3.915 3.960 0.029 0.000 0.111 31 G C -1.535 173.385 174.900 0.033 0.000 1.043 31 G CA 1.258 46.375 45.100 0.028 0.000 1.273 31 G HN 0.144 8.454 8.290 0.034 0.000 0.502 32 E N -1.858 118.366 120.200 0.040 0.000 1.872 32 E HA 0.009 4.389 4.350 0.050 0.000 0.230 32 E C -2.095 174.541 176.600 0.059 0.000 1.070 32 E CA 0.653 57.082 56.400 0.047 0.000 1.469 32 E CB 1.538 31.260 29.700 0.037 0.000 4.011 32 E HN -0.033 8.352 8.360 0.042 0.000 0.938 33 V N -0.837 119.112 119.914 0.058 0.000 2.919 33 V HA 0.631 4.918 4.120 0.081 -0.119 0.316 33 V C -1.997 174.146 176.094 0.082 0.000 1.077 33 V CA -2.701 59.643 62.300 0.073 0.000 0.977 33 V CB 2.649 34.512 31.823 0.066 0.000 1.039 33 V HN -0.479 7.740 8.190 0.048 0.000 0.441 34 Q N 2.400 122.260 119.800 0.102 0.000 2.345 34 Q HA 0.278 4.681 4.340 0.105 0.000 0.275 34 Q C -2.051 174.044 176.000 0.158 0.000 1.063 34 Q CA -1.372 54.503 55.803 0.120 0.000 0.819 34 Q CB 4.372 33.184 28.738 0.124 0.000 1.356 34 Q HN 0.925 9.131 8.270 0.105 0.127 0.418 35 V N 1.063 121.073 119.914 0.160 0.000 3.193 35 V HA 0.576 4.940 4.120 0.230 -0.107 0.320 35 V C -1.570 174.658 176.094 0.223 0.000 1.112 35 V CA -3.522 58.897 62.300 0.198 0.000 1.026 35 V CB 1.906 33.822 31.823 0.155 0.000 1.128 35 V HN -0.037 8.233 8.190 0.134 0.000 0.452 36 V N -7.172 112.903 119.914 0.269 0.000 3.164 36 V HA 0.525 4.742 4.120 0.163 0.000 0.313 36 V C -1.750 174.473 176.094 0.215 0.000 1.188 36 V CA -2.809 59.631 62.300 0.234 0.000 1.058 36 V CB 3.015 35.020 31.823 0.303 0.000 1.110 36 V HN -0.538 7.838 8.190 0.309 0.000 0.453 37 S N -1.746 114.048 115.700 0.157 0.000 2.543 37 S HA 0.874 5.661 4.470 0.169 -0.215 0.271 37 S C -0.293 174.372 174.600 0.107 0.000 1.148 37 S CA -0.838 57.442 58.200 0.134 0.000 0.914 37 S CB 3.265 66.508 63.200 0.073 0.000 1.096 37 S HN -0.107 8.267 8.310 0.107 0.000 0.471 38 T N -1.543 113.087 114.554 0.128 0.000 2.681 38 T HA 0.264 4.641 4.350 0.045 0.000 0.296 38 T C -0.296 174.445 174.700 0.069 0.000 1.157 38 T CA -1.812 60.340 62.100 0.086 0.000 1.025 38 T CB 1.906 70.843 68.868 0.115 0.000 1.441 38 T HN 0.140 8.469 8.240 0.148 0.000 0.504 39 A N 0.942 123.790 122.820 0.047 0.000 2.981 39 A HA 0.091 4.426 4.320 0.026 0.000 0.280 39 A C -0.896 176.714 177.584 0.044 0.000 1.797 39 A CA 1.187 53.244 52.037 0.034 0.000 1.456 39 A CB -1.155 17.858 19.000 0.021 0.000 1.057 39 A HN 0.372 8.544 8.150 0.036 0.000 0.602 40 T N -0.232 114.349 114.554 0.046 0.000 4.022 40 T HA -0.002 4.360 4.350 0.020 0.000 0.322 40 T C -0.591 174.101 174.700 -0.012 0.000 0.840 40 T CA 0.791 62.912 62.100 0.034 0.000 1.260 40 T CB 1.238 70.161 68.868 0.091 0.000 0.936 40 T HN 0.396 8.621 8.240 0.041 0.040 0.474 41 Q N -1.442 118.347 119.800 -0.019 0.000 2.725 41 Q HA 0.217 4.513 4.340 -0.073 0.000 0.340 41 Q C -2.539 173.395 176.000 -0.109 0.000 0.715 41 Q CA 0.089 55.824 55.803 -0.114 0.000 0.951 41 Q CB 2.757 31.351 28.738 -0.241 0.000 1.256 41 Q HN -0.231 8.077 8.270 0.062 0.000 0.495 42 S N -1.861 113.711 115.700 -0.214 0.000 2.521 42 S HA 0.526 5.208 4.470 0.143 -0.126 0.295 42 S C -1.015 173.443 174.600 -0.235 0.000 1.098 42 S CA -1.279 56.883 58.200 -0.064 0.000 0.999 42 S CB 2.430 65.636 63.200 0.010 0.000 1.034 42 S HN -0.057 8.096 8.310 -0.262 0.000 0.483 43 F N 0.674 120.679 119.950 0.092 0.000 2.377 43 F HA 0.562 5.289 4.527 0.094 -0.143 0.335 43 F C -0.200 175.673 175.800 0.121 0.000 1.099 43 F CA -1.226 56.839 58.000 0.108 0.000 1.072 43 F CB 2.429 41.505 39.000 0.127 0.000 1.417 43 F HN 0.342 9.021 8.300 0.632 0.000 0.495 44 L N -0.976 120.438 121.223 0.318 0.000 2.342 44 L HA 0.729 5.189 4.340 0.199 0.000 0.271 44 L C -2.015 174.971 176.870 0.193 0.000 1.008 44 L CA -1.432 53.540 54.840 0.221 0.000 0.818 44 L CB 3.507 45.683 42.059 0.195 0.000 1.296 44 L HN -0.350 8.100 8.230 0.367 0.000 0.427 45 A N 3.102 126.010 122.820 0.148 0.000 2.488 45 A HA 0.803 5.328 4.320 0.082 -0.157 0.298 45 A C -2.148 175.492 177.584 0.093 0.000 1.044 45 A CA -0.862 51.227 52.037 0.086 0.000 0.693 45 A CB 3.791 22.803 19.000 0.019 0.000 1.272 45 A HN 0.236 8.474 8.150 0.147 0.000 0.402 46 T N 3.525 118.148 114.554 0.116 0.000 2.771 46 T HA 0.525 5.063 4.350 0.104 -0.125 0.281 46 T C -0.615 174.174 174.700 0.147 0.000 0.982 46 T CA -1.714 60.463 62.100 0.129 0.000 0.978 46 T CB 1.970 70.924 68.868 0.144 0.000 0.930 46 T HN 0.080 8.404 8.240 0.140 0.000 0.447 47 C N 11.782 131.146 119.300 0.106 0.000 2.423 47 C HA -0.050 4.550 4.460 0.045 -0.112 0.378 47 C C -1.962 173.115 174.990 0.144 0.000 1.068 47 C CA -1.279 57.793 59.018 0.091 0.000 1.371 47 C CB -1.878 25.902 27.740 0.066 0.000 1.856 47 C HN 0.429 8.715 8.230 0.092 0.000 0.523 48 V N 9.418 129.489 119.914 0.261 0.000 2.472 48 V HA 0.120 4.421 4.120 0.169 -0.080 0.290 48 V C -0.385 175.870 176.094 0.268 0.000 1.037 48 V CA -0.904 61.557 62.300 0.267 0.000 0.908 48 V CB 0.973 32.993 31.823 0.329 0.000 0.985 48 V HN -0.423 7.979 8.190 0.353 0.000 0.454 49 N N 6.123 124.922 118.700 0.164 0.000 2.713 49 N HA -0.360 4.436 4.740 0.093 0.000 0.251 49 N C -0.390 175.190 175.510 0.117 0.000 1.117 49 N CA 1.366 54.498 53.050 0.137 0.000 0.770 49 N CB -0.544 38.052 38.487 0.182 0.000 1.137 49 N HN 0.595 9.118 8.380 0.122 -0.069 0.566 50 G N -6.796 102.062 108.800 0.096 0.000 2.132 50 G HA2 -0.482 3.509 3.960 0.051 0.000 0.228 50 G HA3 -0.482 3.513 3.960 0.058 0.000 0.228 50 G C -1.455 173.459 174.900 0.024 0.000 1.000 50 G CA 0.213 45.349 45.100 0.059 0.000 0.693 50 G HN 0.037 8.337 8.290 0.105 0.052 0.515 51 V N 0.278 120.184 119.914 -0.014 0.000 2.462 51 V HA 0.531 4.691 4.120 -0.163 -0.138 0.288 51 V C -0.315 175.534 176.094 -0.407 0.000 1.020 51 V CA -2.661 59.498 62.300 -0.234 0.000 0.857 51 V CB 2.178 33.798 31.823 -0.338 0.000 1.013 51 V HN -0.320 7.753 8.190 0.062 0.154 0.431 52 C N 5.302 124.449 119.300 -0.256 0.000 2.677 52 C HA -0.127 4.466 4.460 -0.055 -0.166 0.398 52 C C -0.477 174.232 174.990 -0.468 0.000 1.378 52 C CA -1.328 57.570 59.018 -0.200 0.000 1.543 52 C CB -1.793 25.924 27.740 -0.040 0.000 2.356 52 C HN 0.133 8.277 8.230 -0.142 0.000 0.609 53 W N 6.493 127.679 121.300 -0.190 0.000 2.313 53 W HA 0.294 4.923 4.660 -0.354 -0.181 0.328 53 W C -0.237 176.108 176.519 -0.290 0.000 1.197 53 W CA -0.120 57.069 57.345 -0.260 0.000 1.235 53 W CB 2.177 31.564 29.460 -0.121 0.000 1.158 53 W HN 0.927 9.091 8.180 0.150 0.105 0.578 54 T N -1.731 112.768 114.554 -0.093 0.000 2.718 54 T HA 0.215 4.578 4.350 0.021 0.000 0.306 54 T C -2.269 172.394 174.700 -0.062 0.000 1.485 54 T CA -2.299 59.742 62.100 -0.097 0.000 0.997 54 T CB 2.053 70.759 68.868 -0.271 0.000 1.504 54 T HN 0.805 8.894 8.240 -0.069 0.110 0.497 55 V N 0.643 120.527 119.914 -0.049 0.000 2.743 55 V HA 0.047 4.097 4.120 -0.117 0.000 0.301 55 V C 0.569 176.590 176.094 -0.122 0.000 1.057 55 V CA -1.482 60.727 62.300 -0.152 0.000 1.006 55 V CB 0.730 32.356 31.823 -0.328 0.000 1.024 55 V HN 0.225 8.418 8.190 0.005 0.000 0.473 56 Y N 4.595 124.750 120.300 -0.242 0.000 2.578 56 Y HA -0.215 4.299 4.550 -0.059 0.000 0.297 56 Y C 1.002 176.825 175.900 -0.128 0.000 1.176 56 Y CA 0.961 58.983 58.100 -0.129 0.000 1.315 56 Y CB 0.507 38.923 38.460 -0.072 0.000 1.031 56 Y HN 0.617 8.884 8.280 -0.023 0.000 0.524 57 H N -1.767 117.253 119.070 -0.083 0.000 2.400 57 H HA -0.316 4.234 4.556 -0.010 0.000 0.295 57 H C 0.550 175.725 175.328 -0.256 0.000 1.118 57 H CA 1.347 57.337 56.048 -0.096 0.000 1.256 57 H CB -0.047 29.717 29.762 0.004 0.000 1.365 57 H HN 0.065 8.022 8.280 -0.384 0.093 0.502 58 G N -5.923 102.574 108.800 -0.504 0.000 5.569 58 G HA2 0.102 3.840 3.960 -0.371 0.000 0.192 58 G HA3 0.102 3.838 3.960 -0.373 0.000 0.192 58 G C -1.836 172.504 174.900 -0.932 0.000 0.708 58 G CA -0.077 44.656 45.100 -0.612 0.000 0.628 58 G HN -0.310 7.568 8.290 -0.657 0.018 0.345 59 A N 0.378 122.760 122.820 -0.730 0.000 2.208 59 A HA 0.037 4.137 4.320 -0.366 0.000 0.209 59 A C -0.723 176.694 177.584 -0.278 0.000 1.161 59 A CA 0.237 52.052 52.037 -0.371 0.000 0.782 59 A CB 0.759 19.775 19.000 0.026 0.000 0.816 59 A HN -0.746 6.967 8.150 -0.728 0.000 0.477 60 G N -3.139 105.442 108.800 -0.365 0.000 3.019 60 G HA2 -0.193 3.646 3.960 -0.200 0.000 0.686 60 G HA3 -0.193 3.663 3.960 -0.172 0.000 0.686 60 G C -1.109 173.687 174.900 -0.173 0.000 1.056 60 G CA -0.375 44.588 45.100 -0.229 0.000 0.774 60 G HN -0.502 7.427 8.290 -0.505 0.058 0.583 61 S N 2.692 118.351 115.700 -0.069 0.000 2.486 61 S HA -0.020 4.604 4.470 0.255 0.000 0.220 61 S C 1.089 175.703 174.600 0.023 0.000 1.011 61 S CA 0.958 59.221 58.200 0.105 0.000 0.921 61 S CB 0.278 63.584 63.200 0.177 0.000 0.785 61 S HN 0.255 8.518 8.310 -0.078 0.000 0.517 62 K N 0.344 120.726 120.400 -0.031 0.000 2.525 62 K HA 0.031 4.332 4.320 -0.032 0.000 0.262 62 K C -0.464 176.080 176.600 -0.094 0.000 1.049 62 K CA -0.284 55.973 56.287 -0.049 0.000 0.961 62 K CB 0.425 32.897 32.500 -0.047 0.000 1.258 62 K HN -0.591 7.633 8.250 -0.044 0.000 0.501 63 T N 2.140 116.637 114.554 -0.096 0.000 2.759 63 T HA -0.217 4.044 4.350 -0.148 0.000 0.273 63 T C 0.273 174.869 174.700 -0.173 0.000 0.938 63 T CA 0.728 62.750 62.100 -0.131 0.000 1.197 63 T CB -1.137 67.673 68.868 -0.097 0.000 0.887 63 T HN 0.010 8.206 8.240 -0.074 0.000 0.540 64 L N 5.871 126.932 121.223 -0.270 0.000 2.453 64 L HA -0.144 4.025 4.340 -0.285 0.000 0.274 64 L C -1.059 175.667 176.870 -0.240 0.000 1.270 64 L CA 1.028 55.665 54.840 -0.339 0.000 0.822 64 L CB 0.983 42.644 42.059 -0.664 0.000 1.091 64 L HN -0.362 7.684 8.230 -0.308 0.000 0.546 65 A N -1.593 121.108 122.820 -0.199 0.000 2.350 65 A HA 0.220 4.474 4.320 -0.110 0.000 0.324 65 A C -1.843 175.683 177.584 -0.096 0.000 1.118 65 A CA -1.029 50.937 52.037 -0.118 0.000 0.783 65 A CB 2.720 21.677 19.000 -0.071 0.000 1.236 65 A HN 0.248 8.269 8.150 -0.215 0.000 0.457 66 G N -0.810 107.950 108.800 -0.067 0.000 2.932 66 G HA2 0.584 4.533 3.960 -0.019 0.000 0.283 66 G HA3 0.584 4.605 3.960 -0.036 -0.082 0.283 66 G C -0.733 174.160 174.900 -0.011 0.000 1.336 66 G CA -1.985 43.096 45.100 -0.033 0.000 1.056 66 G HN -0.437 7.728 8.290 -0.065 0.086 0.522 67 P HA 0.023 4.626 4.420 0.012 -0.176 0.222 67 P C -0.732 176.568 177.300 0.001 0.000 1.147 67 P CA 0.955 64.060 63.100 0.009 0.000 0.790 67 P CB 0.777 32.487 31.700 0.017 0.000 0.780 68 K N -2.594 117.803 120.400 -0.006 0.000 3.307 68 K HA 0.114 4.429 4.320 -0.009 0.000 0.188 68 K C -1.324 175.265 176.600 -0.018 0.000 1.063 68 K CA -0.193 56.089 56.287 -0.009 0.000 0.949 68 K CB -0.189 32.308 32.500 -0.005 0.000 0.707 68 K HN -0.405 7.806 8.250 -0.008 0.034 0.441 69 G N -0.287 108.498 108.800 -0.026 0.000 2.337 69 G HA2 -0.067 3.871 3.960 -0.036 0.000 0.310 69 G HA3 -0.067 3.872 3.960 -0.035 0.000 0.310 69 G C -3.514 171.352 174.900 -0.056 0.000 1.534 69 G CA -0.258 44.819 45.100 -0.037 0.000 0.982 69 G HN -0.796 7.478 8.290 -0.026 0.000 0.672 70 P HA 0.016 4.503 4.420 -0.117 -0.138 0.270 70 P C -1.240 175.985 177.300 -0.125 0.000 1.223 70 P CA -0.524 62.512 63.100 -0.107 0.000 0.785 70 P CB 0.879 32.517 31.700 -0.104 0.000 0.923 71 I N 1.385 121.840 120.570 -0.192 0.000 2.304 71 I HA 0.022 4.118 4.170 -0.124 0.000 0.291 71 I C -0.295 175.685 176.117 -0.230 0.000 1.018 71 I CA -0.689 60.490 61.300 -0.202 0.000 1.260 71 I CB 0.202 38.027 38.000 -0.291 0.000 1.390 71 I HN -0.354 7.596 8.210 -0.241 0.115 0.475 72 T N 8.756 123.221 114.554 -0.149 0.000 2.831 72 T HA -0.150 4.118 4.350 -0.137 0.000 0.291 72 T C -0.664 173.941 174.700 -0.160 0.000 0.981 72 T CA 1.230 63.246 62.100 -0.139 0.000 1.174 72 T CB 0.314 69.121 68.868 -0.101 0.000 0.929 72 T HN 0.262 8.436 8.240 -0.110 0.000 0.532 73 Q N 5.482 125.184 119.800 -0.164 0.000 2.332 73 Q HA -0.103 4.185 4.340 -0.088 0.000 0.263 73 Q C -0.523 175.401 176.000 -0.125 0.000 0.979 73 Q CA 1.630 57.366 55.803 -0.112 0.000 0.885 73 Q CB 0.658 29.344 28.738 -0.087 0.000 1.218 73 Q HN 0.367 8.544 8.270 -0.154 0.000 0.405 74 M N 2.209 121.701 119.600 -0.179 0.000 2.049 74 M HA 0.116 4.371 4.480 -0.375 0.000 0.223 74 M C -1.473 174.493 176.300 -0.557 0.000 1.356 74 M CA 0.519 55.488 55.300 -0.551 0.000 1.017 74 M CB 3.139 35.155 32.600 -0.974 0.000 1.639 74 M HN 0.470 8.759 8.290 -0.003 0.000 0.583 75 Y N -2.585 117.732 120.300 0.029 0.000 2.329 75 Y HA 0.234 4.802 4.550 0.031 0.000 0.328 75 Y C -1.530 174.393 175.900 0.037 0.000 0.992 75 Y CA -2.498 55.601 58.100 -0.002 0.000 1.151 75 Y CB 1.753 40.137 38.460 -0.126 0.000 1.150 75 Y HN -0.648 7.504 8.280 -0.214 0.000 0.450 76 T N 4.880 119.552 114.554 0.196 0.000 3.578 76 T HA 0.160 4.703 4.350 0.149 -0.104 0.329 76 T C -1.469 173.220 174.700 -0.019 0.000 0.913 76 T CA 0.145 62.316 62.100 0.119 0.000 1.029 76 T CB 1.529 70.491 68.868 0.157 0.000 1.045 76 T HN 0.051 8.404 8.240 0.189 0.000 0.460 77 N N 7.389 126.077 118.700 -0.019 0.000 2.750 77 N HA 0.228 4.878 4.740 -0.151 0.000 0.253 77 N C -0.156 175.296 175.510 -0.096 0.000 1.408 77 N CA -0.299 52.700 53.050 -0.085 0.000 0.780 77 N CB 1.206 39.684 38.487 -0.017 0.000 1.191 77 N HN 0.871 9.151 8.380 0.048 0.129 0.511 78 V N -0.442 119.362 119.914 -0.183 0.000 1.979 78 V HA -0.597 3.557 4.120 0.056 0.000 0.138 78 V C 0.097 176.159 176.094 -0.053 0.000 0.785 78 V CA 1.922 64.183 62.300 -0.065 0.000 1.894 78 V CB -0.682 31.098 31.823 -0.072 0.000 0.638 78 V HN -0.142 7.814 8.190 -0.390 0.000 0.436 79 D N -1.217 119.160 120.400 -0.038 0.000 2.433 79 D HA -0.059 4.535 4.640 -0.078 0.000 0.255 79 D C -0.311 175.965 176.300 -0.039 0.000 1.226 79 D CA 0.217 54.192 54.000 -0.042 0.000 1.015 79 D CB 0.532 41.337 40.800 0.008 0.000 1.091 79 D HN -0.168 8.196 8.370 -0.009 0.000 0.527 80 Q N -1.802 117.974 119.800 -0.040 0.000 2.450 80 Q HA -0.305 4.003 4.340 -0.053 0.000 0.255 80 Q C -1.446 174.520 176.000 -0.056 0.000 1.003 80 Q CA 1.483 57.258 55.803 -0.047 0.000 1.097 80 Q CB -0.773 27.944 28.738 -0.034 0.000 1.544 80 Q HN 0.422 8.670 8.270 -0.036 0.000 0.531 81 D N -5.308 115.056 120.400 -0.060 0.000 3.840 81 D HA 0.225 4.822 4.640 -0.072 0.000 0.136 81 D C -1.331 174.939 176.300 -0.050 0.000 1.644 81 D CA -0.182 53.784 54.000 -0.056 0.000 1.224 81 D CB 2.082 42.862 40.800 -0.035 0.000 2.376 81 D HN -0.354 7.932 8.370 -0.062 0.047 0.385 82 L N -2.309 118.923 121.223 0.015 0.000 3.201 82 L HA 0.057 4.420 4.340 0.039 0.000 0.283 82 L C -2.570 174.428 176.870 0.215 0.000 0.956 82 L CA 0.535 55.433 54.840 0.096 0.000 1.036 82 L CB 2.964 45.052 42.059 0.048 0.000 1.571 82 L HN -0.224 8.021 8.230 0.025 0.000 0.385 83 V N -0.284 119.789 119.914 0.265 0.000 2.498 83 V HA 0.407 4.679 4.120 0.126 -0.077 0.283 83 V C -1.702 174.190 176.094 -0.336 0.000 1.015 83 V CA -0.998 61.334 62.300 0.054 0.000 0.867 83 V CB 1.987 33.833 31.823 0.037 0.000 1.025 83 V HN -0.112 8.271 8.190 0.322 0.000 0.441 84 G N 5.631 114.038 108.800 -0.653 0.000 2.660 84 G HA2 0.586 3.932 3.960 -1.288 0.000 0.305 84 G HA3 0.586 2.849 3.960 -2.828 0.000 0.305 84 G C -1.272 173.139 174.900 -0.815 0.000 1.329 84 G CA -0.769 43.477 45.100 -1.425 0.000 1.000 84 G HN -0.161 7.857 8.290 -0.306 0.089 0.514 85 W N 4.028 125.108 121.300 -0.368 0.000 2.166 85 W HA 0.229 4.678 4.660 -0.351 0.000 0.364 85 W C -0.502 175.851 176.519 -0.275 0.000 1.344 85 W CA -2.455 54.714 57.345 -0.294 0.000 1.471 85 W CB 0.959 30.311 29.460 -0.181 0.000 1.220 85 W HN -0.063 7.430 8.180 -1.145 0.000 0.666 86 Q N -1.705 118.100 119.800 0.009 0.000 2.286 86 Q HA -0.048 4.383 4.340 -0.049 -0.120 0.257 86 Q C -0.766 175.247 176.000 0.022 0.000 0.941 86 Q CA -0.043 55.745 55.803 -0.024 0.000 0.912 86 Q CB 0.776 29.488 28.738 -0.043 0.000 1.192 86 Q HN 0.267 8.549 8.270 0.021 0.000 0.410 87 A N 5.334 128.161 122.820 0.013 0.000 2.690 87 A HA 0.501 4.852 4.320 0.051 0.000 0.342 87 A C -1.660 175.941 177.584 0.028 0.000 1.410 87 A CA -3.240 48.817 52.037 0.033 0.000 0.958 87 A CB 0.156 19.174 19.000 0.031 0.000 1.153 87 A HN 0.362 8.406 8.150 -0.005 0.103 0.497 88 P HA 0.318 4.750 4.420 0.021 0.000 0.259 88 P C -1.901 175.411 177.300 0.020 0.000 1.233 88 P CA -0.083 63.029 63.100 0.019 0.000 0.827 88 P CB -0.456 31.250 31.700 0.010 0.000 1.154 89 P HA 0.021 4.451 4.420 0.017 0.000 0.241 89 P C -0.447 176.868 177.300 0.025 0.000 1.760 89 P CA -0.814 62.299 63.100 0.022 0.000 1.081 89 P CB -2.098 29.616 31.700 0.025 0.000 1.975 90 G N 1.869 110.682 108.800 0.023 0.000 2.296 90 G HA2 -0.518 3.455 3.960 0.022 0.000 0.282 90 G HA3 -0.518 3.455 3.960 0.022 0.000 0.282 90 G C -1.061 173.856 174.900 0.029 0.000 1.014 90 G CA 0.463 45.578 45.100 0.024 0.000 0.812 90 G HN 0.422 8.678 8.290 0.020 0.046 0.508 91 A N -2.252 120.587 122.820 0.033 0.000 2.477 91 A HA -0.128 4.217 4.320 0.041 0.000 0.246 91 A C -0.351 177.257 177.584 0.040 0.000 1.078 91 A CA 0.367 52.428 52.037 0.039 0.000 0.770 91 A CB 0.714 19.739 19.000 0.042 0.000 1.011 91 A HN -0.559 7.570 8.150 0.031 0.039 0.494 92 R N 1.396 121.922 120.500 0.043 0.000 2.267 92 R HA -0.018 4.346 4.340 0.039 0.000 0.319 92 R C -0.573 175.759 176.300 0.053 0.000 1.067 92 R CA -0.709 55.417 56.100 0.043 0.000 0.936 92 R CB 0.533 30.857 30.300 0.040 0.000 1.006 92 R HN 0.108 8.404 8.270 0.044 0.000 0.452 93 S N 5.021 120.753 115.700 0.053 0.000 2.430 93 S HA 0.215 4.963 4.470 0.078 -0.232 0.289 93 S C -0.371 174.267 174.600 0.063 0.000 1.143 93 S CA -0.620 57.619 58.200 0.065 0.000 1.067 93 S CB 0.564 63.801 63.200 0.060 0.000 0.964 93 S HN 0.157 8.495 8.310 0.047 0.000 0.485 94 L N 5.455 126.722 121.223 0.073 0.000 2.767 94 L HA 0.234 4.608 4.340 0.056 0.000 0.157 94 L C -0.008 176.882 176.870 0.033 0.000 1.227 94 L CA 0.556 55.431 54.840 0.058 0.000 1.557 94 L CB 0.517 42.616 42.059 0.066 0.000 2.290 94 L HN -0.120 8.164 8.230 0.090 0.000 0.495 95 T N -5.913 108.638 114.554 -0.004 0.000 2.648 95 T HA 0.307 4.646 4.350 -0.018 0.000 0.304 95 T C -2.528 172.115 174.700 -0.095 0.000 1.312 95 T CA -2.704 59.363 62.100 -0.056 0.000 1.023 95 T CB 1.321 70.126 68.868 -0.104 0.000 1.612 95 T HN -0.312 7.928 8.240 -0.001 0.000 0.487 96 P HA 0.141 4.516 4.420 -0.076 0.000 0.282 96 P C -0.879 176.324 177.300 -0.162 0.000 1.249 96 P CA -0.746 62.289 63.100 -0.109 0.000 0.806 96 P CB 0.901 32.550 31.700 -0.086 0.000 0.984 97 C N 3.078 122.335 119.300 -0.071 0.000 2.700 97 C HA -0.127 4.329 4.460 -0.006 0.000 0.397 97 C C 0.082 175.076 174.990 0.006 0.000 1.301 97 C CA 0.050 59.062 59.018 -0.010 0.000 2.219 97 C CB 0.488 28.259 27.740 0.051 0.000 2.699 97 C HN 0.122 8.331 8.230 -0.035 0.000 0.669 98 T N 2.088 116.711 114.554 0.116 0.000 4.898 98 T HA 0.085 4.475 4.350 0.066 0.000 0.313 98 T C -0.119 174.677 174.700 0.161 0.000 0.900 98 T CA -0.087 62.079 62.100 0.111 0.000 0.811 98 T CB -1.712 67.202 68.868 0.077 0.000 0.848 98 T HN 0.413 8.796 8.240 0.239 0.000 0.377 99 C N 1.361 120.749 119.300 0.147 0.000 2.644 99 C HA 0.364 4.868 4.460 0.073 0.000 0.330 99 C C 1.619 176.639 174.990 0.050 0.000 1.606 99 C CA 0.169 59.239 59.018 0.087 0.000 2.115 99 C CB 0.859 28.640 27.740 0.068 0.000 1.990 99 C HN -0.048 8.266 8.230 0.140 0.000 0.581 100 G N -0.931 107.886 108.800 0.028 0.000 2.747 100 G HA2 0.083 4.057 3.960 0.023 0.000 0.202 100 G HA3 0.083 4.051 3.960 0.014 0.000 0.202 100 G C -0.044 174.865 174.900 0.016 0.000 1.090 100 G CA 0.476 45.587 45.100 0.020 0.000 0.779 100 G HN 0.250 8.551 8.290 0.019 0.000 0.535 101 S N -0.204 115.503 115.700 0.013 0.000 2.521 101 S HA 0.252 4.726 4.470 0.005 0.000 0.278 101 S C -0.742 173.860 174.600 0.005 0.000 1.140 101 S CA -0.891 57.312 58.200 0.006 0.000 1.028 101 S CB 1.530 64.732 63.200 0.002 0.000 1.203 101 S HN -0.546 7.772 8.310 0.013 0.000 0.491 102 S N -1.147 114.546 115.700 -0.012 0.000 3.067 102 S HA 0.134 4.595 4.470 -0.014 0.000 0.253 102 S C -2.083 172.472 174.600 -0.076 0.000 0.942 102 S CA 0.127 58.312 58.200 -0.025 0.000 1.197 102 S CB 1.437 64.633 63.200 -0.008 0.000 1.143 102 S HN 0.086 8.386 8.310 -0.018 0.000 0.638 103 D N 1.760 122.109 120.400 -0.086 0.000 2.344 103 D HA 0.217 4.908 4.640 -0.217 -0.182 0.253 103 D C -0.167 175.962 176.300 -0.285 0.000 1.255 103 D CA 0.486 54.374 54.000 -0.187 0.000 0.894 103 D CB -0.185 40.544 40.800 -0.117 0.000 1.067 103 D HN -0.332 8.010 8.370 -0.046 0.000 0.492 104 L N 2.793 123.773 121.223 -0.404 0.000 2.421 104 L HA 0.417 4.933 4.340 -0.146 -0.263 0.267 104 L C -0.520 175.912 176.870 -0.729 0.000 1.036 104 L CA -1.412 53.207 54.840 -0.368 0.000 0.829 104 L CB 3.056 44.937 42.059 -0.296 0.000 1.437 104 L HN 0.061 8.070 8.230 -0.368 0.000 0.488 105 Y N -2.849 117.380 120.300 -0.118 0.000 2.475 105 Y HA 0.190 4.802 4.550 -0.098 -0.121 0.343 105 Y C -0.779 175.043 175.900 -0.130 0.000 1.068 105 Y CA -1.257 56.781 58.100 -0.105 0.000 1.307 105 Y CB 0.688 39.102 38.460 -0.076 0.000 1.097 105 Y HN -0.414 7.961 8.280 0.008 -0.091 0.530 106 L N 4.467 125.632 121.223 -0.096 0.000 2.791 106 L HA -0.177 4.061 4.340 -0.171 0.000 0.276 106 L C -1.382 175.422 176.870 -0.110 0.000 1.136 106 L CA 0.457 55.197 54.840 -0.168 0.000 1.008 106 L CB -0.215 41.656 42.059 -0.314 0.000 1.348 106 L HN 0.261 8.399 8.230 -0.153 0.000 0.476 107 V N 8.863 128.737 119.914 -0.067 0.000 2.455 107 V HA -0.038 4.042 4.120 -0.066 0.000 0.273 107 V C -0.495 175.537 176.094 -0.104 0.000 1.045 107 V CA -0.063 62.197 62.300 -0.065 0.000 0.976 107 V CB 0.203 32.010 31.823 -0.027 0.000 0.993 107 V HN -0.260 7.900 8.190 -0.050 0.000 0.475 108 T N 2.705 117.141 114.554 -0.196 0.000 2.810 108 T HA 0.277 4.549 4.350 -0.129 0.000 0.277 108 T C 0.674 175.220 174.700 -0.256 0.000 0.973 108 T CA -2.176 59.758 62.100 -0.277 0.000 0.949 108 T CB 1.580 70.103 68.868 -0.574 0.000 1.075 108 T HN -0.080 8.034 8.240 -0.210 0.000 0.537 109 R N 0.222 120.672 120.500 -0.085 0.000 4.141 109 R HA 0.203 4.563 4.340 0.033 0.000 0.281 109 R C -0.884 175.543 176.300 0.212 0.000 1.608 109 R CA -0.122 56.035 56.100 0.095 0.000 1.426 109 R CB -1.516 28.895 30.300 0.186 0.000 1.432 109 R HN 0.478 8.785 8.270 0.062 0.000 0.708 110 H N -3.811 115.282 119.070 0.038 0.000 4.107 110 H HA 0.053 4.632 4.556 0.039 0.000 0.215 110 H C -1.049 174.309 175.328 0.050 0.000 1.144 110 H CA -0.257 55.817 56.048 0.044 0.000 1.256 110 H CB -1.672 28.120 29.762 0.050 0.000 3.176 110 H HN -0.437 7.538 8.280 -0.384 0.075 0.546 111 A N -0.638 122.143 122.820 -0.066 0.000 2.303 111 A HA -0.345 3.945 4.320 -0.051 0.000 0.286 111 A C -1.578 175.973 177.584 -0.055 0.000 1.429 111 A CA 1.162 53.173 52.037 -0.043 0.000 0.738 111 A CB -1.245 17.766 19.000 0.019 0.000 1.149 111 A HN 0.198 8.305 8.150 -0.072 0.000 0.364 112 D N -1.214 119.098 120.400 -0.146 0.000 2.318 112 D HA 0.152 4.801 4.640 0.016 0.000 0.233 112 D C -1.717 174.557 176.300 -0.044 0.000 1.348 112 D CA -0.139 53.831 54.000 -0.049 0.000 0.983 112 D CB 2.518 43.325 40.800 0.012 0.000 1.416 112 D HN 0.035 8.275 8.370 -0.217 0.000 0.558 113 V N -0.315 119.599 119.914 -0.001 0.000 2.732 113 V HA 0.919 5.281 4.120 -0.009 -0.247 0.310 113 V C -1.187 174.957 176.094 0.082 0.000 1.053 113 V CA -3.183 59.133 62.300 0.027 0.000 0.957 113 V CB 2.811 34.654 31.823 0.032 0.000 1.018 113 V HN -0.094 8.097 8.190 0.003 0.000 0.452 114 I N -2.276 118.336 120.570 0.071 0.000 2.533 114 I HA 0.639 4.859 4.170 0.082 0.000 0.290 114 I C -2.411 173.692 176.117 -0.023 0.000 1.056 114 I CA -3.712 57.618 61.300 0.050 0.000 1.057 114 I CB 2.706 40.715 38.000 0.015 0.000 1.240 114 I HN -0.060 8.167 8.210 0.029 0.000 0.423 115 P HA 0.358 4.473 4.420 -0.881 -0.224 0.268 115 P C -1.043 176.075 177.300 -0.302 0.000 1.205 115 P CA -0.453 62.418 63.100 -0.381 0.000 0.771 115 P CB 0.384 31.940 31.700 -0.241 0.000 0.858 116 V N 1.697 121.379 119.914 -0.388 0.000 2.914 116 V HA 0.601 4.822 4.120 -0.169 -0.203 0.314 116 V C -0.610 175.359 176.094 -0.208 0.000 1.084 116 V CA -2.017 60.139 62.300 -0.240 0.000 0.963 116 V CB 4.151 35.827 31.823 -0.245 0.000 1.025 116 V HN 0.549 8.284 8.190 -0.593 0.099 0.432 117 R N 3.029 123.457 120.500 -0.120 0.000 2.337 117 R HA 0.367 4.646 4.340 -0.102 0.000 0.319 117 R C -0.840 175.439 176.300 -0.034 0.000 0.954 117 R CA -2.304 53.747 56.100 -0.081 0.000 0.840 117 R CB 1.959 32.226 30.300 -0.055 0.000 1.164 117 R HN 0.614 8.773 8.270 -0.091 0.057 0.472 118 R N 6.824 127.310 120.500 -0.024 0.000 2.494 118 R HA -0.387 4.149 4.340 0.092 -0.141 0.291 118 R C -0.049 176.282 176.300 0.051 0.000 0.953 118 R CA 1.796 57.924 56.100 0.047 0.000 1.098 118 R CB 0.142 30.472 30.300 0.050 0.000 0.911 118 R HN -0.048 8.191 8.270 -0.051 0.000 0.407 119 R N 6.192 126.739 120.500 0.078 0.000 2.316 119 R HA 0.198 4.559 4.340 0.034 0.000 0.201 119 R C -0.038 176.290 176.300 0.046 0.000 0.888 119 R CA -0.024 56.107 56.100 0.051 0.000 1.041 119 R CB 1.944 32.277 30.300 0.054 0.000 1.115 119 R HN 0.196 8.432 8.270 0.123 0.107 0.559 120 G N -0.951 107.885 108.800 0.060 0.000 2.490 120 G HA2 0.015 3.987 3.960 0.020 0.000 0.308 120 G HA3 0.015 3.981 3.960 0.010 0.000 0.308 120 G C -2.921 171.983 174.900 0.007 0.000 1.286 120 G CA 0.015 45.130 45.100 0.025 0.000 0.825 120 G HN -0.778 7.573 8.290 0.101 0.000 0.479 121 D N 0.822 121.197 120.400 -0.041 0.000 2.450 121 D HA -0.070 4.522 4.640 -0.080 0.000 0.247 121 D C 0.107 176.261 176.300 -0.244 0.000 1.162 121 D CA 1.204 55.141 54.000 -0.106 0.000 0.879 121 D CB 0.459 41.201 40.800 -0.095 0.000 1.163 121 D HN 0.104 8.453 8.370 -0.035 0.000 0.472 122 S N -2.550 112.856 115.700 -0.489 0.000 3.631 122 S HA -0.466 2.682 4.470 -2.215 -0.007 0.366 122 S C -1.063 173.013 174.600 -0.873 0.000 0.993 122 S CA 1.137 58.653 58.200 -1.140 0.000 1.167 122 S CB -1.284 61.544 63.200 -0.619 0.000 0.909 122 S HN 0.371 8.459 8.310 -0.370 0.000 0.478 123 R N -2.552 117.762 120.500 -0.310 0.000 2.687 123 R HA 0.276 4.992 4.340 0.407 -0.132 0.265 123 R C -1.770 174.804 176.300 0.456 0.000 1.048 123 R CA -0.309 55.950 56.100 0.265 0.000 0.884 123 R CB 4.193 34.531 30.300 0.062 0.000 1.258 123 R HN -0.891 7.331 8.270 -0.080 0.000 0.469 124 G N -0.009 108.991 108.800 0.334 0.000 2.866 124 G HA2 0.534 4.754 3.960 0.127 0.000 0.289 124 G HA3 0.534 4.531 3.960 0.062 0.000 0.289 124 G C -2.798 172.150 174.900 0.079 0.000 1.396 124 G CA -0.738 44.448 45.100 0.143 0.000 0.848 124 G HN -0.151 8.336 8.290 0.327 0.000 0.515 125 S N -0.873 114.838 115.700 0.018 0.000 2.502 125 S HA 0.333 4.822 4.470 0.033 0.000 0.304 125 S C -0.907 173.679 174.600 -0.023 0.000 1.097 125 S CA -0.932 57.274 58.200 0.009 0.000 1.045 125 S CB 2.361 65.564 63.200 0.004 0.000 1.019 125 S HN 0.176 8.440 8.310 -0.012 0.039 0.481 126 L N 6.617 127.835 121.223 -0.009 0.000 2.367 126 L HA 0.006 4.314 4.340 -0.053 0.000 0.275 126 L C -0.149 176.705 176.870 -0.026 0.000 1.129 126 L CA 0.516 55.340 54.840 -0.026 0.000 0.839 126 L CB 1.015 43.075 42.059 0.002 0.000 1.133 126 L HN 0.652 8.780 8.230 0.014 0.110 0.453 127 L N 7.765 128.963 121.223 -0.042 0.000 3.048 127 L HA 0.165 4.490 4.340 -0.025 0.000 0.234 127 L C -0.981 175.877 176.870 -0.021 0.000 1.318 127 L CA 0.116 54.937 54.840 -0.033 0.000 1.109 127 L CB -0.484 41.544 42.059 -0.051 0.000 1.480 127 L HN 0.336 8.531 8.230 -0.057 0.000 0.495 128 S N -0.780 114.912 115.700 -0.013 0.000 2.720 128 S HA 0.062 4.527 4.470 -0.009 0.000 0.318 128 S C -2.712 171.887 174.600 -0.002 0.000 0.872 128 S CA -0.793 57.402 58.200 -0.009 0.000 0.794 128 S CB 1.854 65.047 63.200 -0.012 0.000 1.009 128 S HN -0.684 7.545 8.310 -0.009 0.075 0.491 129 P HA -0.090 4.340 4.420 0.015 0.000 0.260 129 P C -1.069 176.234 177.300 0.006 0.000 1.207 129 P CA 0.113 63.218 63.100 0.007 0.000 0.780 129 P CB 0.284 31.986 31.700 0.003 0.000 0.789 130 R N 4.350 124.866 120.500 0.027 0.000 2.599 130 R HA 0.552 4.888 4.340 -0.007 0.000 0.295 130 R C -2.217 174.132 176.300 0.082 0.000 0.963 130 R CA -3.203 52.921 56.100 0.040 0.000 0.883 130 R CB 2.310 32.658 30.300 0.080 0.000 1.171 130 R HN -0.265 8.028 8.270 0.038 0.000 0.450 131 P HA 0.214 4.863 4.420 0.079 -0.182 0.271 131 P C 0.167 177.572 177.300 0.174 0.000 1.220 131 P CA -0.269 62.895 63.100 0.106 0.000 0.768 131 P CB 0.705 32.456 31.700 0.085 0.000 0.848 132 V N 5.447 125.444 119.914 0.139 0.000 2.407 132 V HA -0.377 3.859 4.120 0.194 0.000 0.248 132 V C 1.027 177.213 176.094 0.152 0.000 1.055 132 V CA 2.320 64.714 62.300 0.156 0.000 1.049 132 V CB -0.202 31.689 31.823 0.113 0.000 0.662 132 V HN 0.889 9.001 8.190 0.105 0.140 0.455 133 S N -0.976 114.799 115.700 0.124 0.000 2.392 133 S HA -0.382 4.128 4.470 0.067 0.000 0.232 133 S C 0.819 175.502 174.600 0.139 0.000 1.041 133 S CA 3.371 61.632 58.200 0.102 0.000 1.026 133 S CB -0.274 62.977 63.200 0.086 0.000 0.845 133 S HN -0.058 8.304 8.310 0.110 0.014 0.465 134 Y N 0.226 120.561 120.300 0.057 0.000 2.242 134 Y HA -0.278 4.296 4.550 0.040 0.000 0.291 134 Y C 1.056 177.029 175.900 0.122 0.000 1.137 134 Y CA 2.557 60.696 58.100 0.066 0.000 1.181 134 Y CB 0.334 38.829 38.460 0.058 0.000 0.989 134 Y HN -0.714 7.614 8.280 0.295 0.130 0.527 135 L N -3.454 117.790 121.223 0.033 0.000 2.093 135 L HA -0.341 3.962 4.340 -0.062 0.000 0.208 135 L C 0.872 177.844 176.870 0.169 0.000 1.085 135 L CA 1.540 56.454 54.840 0.124 0.000 0.755 135 L CB -0.318 41.974 42.059 0.389 0.000 0.904 135 L HN -0.545 7.681 8.230 0.203 0.125 0.435 136 K N -0.478 119.972 120.400 0.083 0.000 2.436 136 K HA -0.272 4.054 4.320 0.011 0.000 0.282 136 K C 0.569 177.151 176.600 -0.031 0.000 1.044 136 K CA 1.957 58.254 56.287 0.017 0.000 1.028 136 K CB -0.318 32.181 32.500 -0.001 0.000 0.919 136 K HN -0.261 7.929 8.250 0.091 0.115 0.474 137 G N 4.386 113.162 108.800 -0.041 0.000 2.339 137 G HA2 -0.255 3.534 3.960 -0.285 0.000 0.209 137 G HA3 -0.255 3.619 3.960 -0.144 0.000 0.209 137 G C 0.658 175.563 174.900 0.007 0.000 1.015 137 G CA 0.421 45.447 45.100 -0.124 0.000 0.635 137 G HN 0.326 8.616 8.290 -0.002 0.000 0.499 138 S N 2.151 117.909 115.700 0.098 0.000 2.634 138 S HA 0.055 4.624 4.470 0.164 0.000 0.221 138 S C -0.357 174.439 174.600 0.327 0.000 0.952 138 S CA 0.143 58.456 58.200 0.188 0.000 0.930 138 S CB 0.253 63.522 63.200 0.115 0.000 0.780 138 S HN -0.182 8.104 8.310 0.086 0.075 0.498 139 S N -0.364 115.495 115.700 0.266 0.000 2.575 139 S HA -0.239 4.426 4.470 0.071 -0.152 0.295 139 S C 0.820 175.567 174.600 0.244 0.000 1.267 139 S CA 1.036 59.354 58.200 0.197 0.000 1.074 139 S CB -0.350 62.967 63.200 0.195 0.000 0.829 139 S HN -0.508 7.833 8.310 0.196 0.087 0.497 140 G N 3.829 112.777 108.800 0.246 0.000 2.255 140 G HA2 -0.299 3.764 3.960 0.172 0.000 0.196 140 G HA3 -0.299 3.973 3.960 0.179 -0.205 0.196 140 G C -0.011 175.020 174.900 0.218 0.000 0.998 140 G CA -0.387 44.835 45.100 0.204 0.000 0.656 140 G HN 0.403 8.742 8.290 0.279 0.119 0.490 141 G N 3.411 112.376 108.800 0.276 0.000 2.138 141 G HA2 -0.118 3.991 3.960 0.101 0.000 0.263 141 G HA3 -0.118 3.930 3.960 0.112 -0.021 0.263 141 G C -1.783 173.186 174.900 0.116 0.000 1.103 141 G CA -0.527 44.666 45.100 0.154 0.000 1.014 141 G HN -0.525 7.929 8.290 0.386 0.068 0.418 142 P HA -0.045 4.605 4.420 0.070 -0.188 0.271 142 P C -1.090 176.199 177.300 -0.019 0.000 1.226 142 P CA -0.628 62.502 63.100 0.049 0.000 0.765 142 P CB 0.775 32.510 31.700 0.058 0.000 0.835 143 L N 4.849 126.012 121.223 -0.099 0.000 2.331 143 L HA 0.052 4.285 4.340 -0.178 0.000 0.278 143 L C -1.059 175.740 176.870 -0.119 0.000 1.106 143 L CA 0.034 54.743 54.840 -0.217 0.000 0.824 143 L CB 0.889 42.593 42.059 -0.591 0.000 1.142 143 L HN 1.106 9.156 8.230 -0.082 0.131 0.443 144 L N 0.914 122.114 121.223 -0.037 0.000 2.406 144 L HA 0.501 5.000 4.340 0.030 -0.142 0.272 144 L C 1.039 177.973 176.870 0.106 0.000 0.980 144 L CA -1.027 53.839 54.840 0.045 0.000 0.831 144 L CB 2.492 44.595 42.059 0.074 0.000 1.253 144 L HN -0.171 8.119 8.230 -0.020 -0.071 0.406 145 C N 5.593 124.934 119.300 0.068 0.000 3.731 145 C HA -0.091 4.442 4.460 0.007 -0.069 0.291 145 C C 0.504 175.619 174.990 0.208 0.000 1.186 145 C CA 3.949 63.012 59.018 0.075 0.000 1.830 145 C CB -2.802 24.968 27.740 0.050 0.000 1.914 145 C HN 0.854 9.117 8.230 0.055 0.000 0.398 146 P HA 0.008 4.585 4.420 0.263 0.000 0.201 146 P C -0.745 176.557 177.300 0.003 0.000 1.189 146 P CA 1.353 64.522 63.100 0.116 0.000 0.889 146 P CB 0.458 32.173 31.700 0.025 0.000 0.725 147 S N -0.543 115.136 115.700 -0.035 0.000 2.216 147 S HA 0.102 4.525 4.470 -0.077 0.000 0.156 147 S C -0.638 173.949 174.600 -0.022 0.000 1.665 147 S CA -0.631 57.535 58.200 -0.058 0.000 1.262 147 S CB -0.934 62.218 63.200 -0.080 0.000 1.207 147 S HN -0.249 8.036 8.310 -0.043 0.000 0.427 148 G N 3.196 112.011 108.800 0.025 0.000 2.316 148 G HA2 -0.223 3.784 3.960 0.078 0.000 0.349 148 G HA3 -0.223 3.785 3.960 0.081 0.000 0.349 148 G C -2.303 172.712 174.900 0.192 0.000 1.274 148 G CA -0.332 44.819 45.100 0.086 0.000 1.018 148 G HN -0.274 8.036 8.290 0.033 0.000 0.486 149 H N -2.928 116.151 119.070 0.016 0.000 3.115 149 H HA -0.495 4.072 4.556 0.019 0.000 0.298 149 H C -1.291 174.046 175.328 0.015 0.000 0.859 149 H CA 0.272 56.330 56.048 0.017 0.000 0.932 149 H CB -0.522 29.249 29.762 0.015 0.000 1.548 149 H HN 0.115 8.598 8.280 0.339 0.000 0.323 150 A N 2.255 125.110 122.820 0.058 0.000 2.425 150 A HA -0.056 4.291 4.320 0.044 0.000 0.249 150 A C -1.666 175.933 177.584 0.026 0.000 1.084 150 A CA 0.415 52.475 52.037 0.038 0.000 0.781 150 A CB 1.121 20.139 19.000 0.029 0.000 1.019 150 A HN -0.137 8.022 8.150 0.016 0.000 0.490 151 V N -1.058 118.864 119.914 0.014 0.000 2.908 151 V HA 0.200 4.362 4.120 0.069 0.000 0.240 151 V C -0.109 176.094 176.094 0.182 0.000 1.117 151 V CA -0.261 62.065 62.300 0.044 0.000 1.133 151 V CB 1.499 33.269 31.823 -0.089 0.000 0.857 151 V HN 0.625 8.809 8.190 -0.011 0.000 0.478 152 G N -3.639 105.241 108.800 0.133 0.000 2.349 152 G HA2 0.344 4.398 3.960 0.156 0.000 0.294 152 G HA3 0.344 4.805 3.960 0.816 -0.011 0.294 152 G C -3.177 171.860 174.900 0.228 0.000 1.380 152 G CA 0.542 45.842 45.100 0.332 0.000 0.811 152 G HN -0.902 7.383 8.290 -0.009 0.000 0.519 153 I N -5.915 114.814 120.570 0.264 0.000 3.100 153 I HA 0.670 5.032 4.170 0.175 -0.087 0.312 153 I C -1.863 174.463 176.117 0.349 0.000 1.063 153 I CA -3.068 58.366 61.300 0.223 0.000 1.031 153 I CB 3.749 41.842 38.000 0.154 0.000 1.243 153 I HN 0.420 8.776 8.210 0.243 0.000 0.483 154 F N 1.291 121.312 119.950 0.119 0.000 2.566 154 F HA 0.210 4.835 4.527 0.164 0.000 0.349 154 F C -0.098 175.785 175.800 0.138 0.000 1.245 154 F CA -1.513 56.564 58.000 0.128 0.000 1.169 154 F CB -0.580 38.465 39.000 0.076 0.000 1.470 154 F HN -0.509 7.896 8.300 0.380 0.122 0.634 155 R N 6.777 127.284 120.500 0.012 0.000 2.073 155 R HA -0.053 4.270 4.340 -0.028 0.000 0.229 155 R C -0.904 175.248 176.300 -0.246 0.000 1.120 155 R CA 1.575 57.630 56.100 -0.074 0.000 0.967 155 R CB 1.113 31.407 30.300 -0.010 0.000 0.862 155 R HN 0.197 8.573 8.270 0.177 0.000 0.436 156 A N -4.889 117.706 122.820 -0.375 0.000 2.515 156 A HA 0.211 4.197 4.320 -0.557 0.000 0.299 156 A C -2.965 174.477 177.584 -0.236 0.000 1.179 156 A CA -0.501 51.296 52.037 -0.399 0.000 0.656 156 A CB 2.860 21.793 19.000 -0.112 0.000 1.306 156 A HN 0.212 8.129 8.150 -0.203 0.111 0.459 157 A N -1.034 121.787 122.820 0.001 0.000 2.411 157 A HA 0.314 4.967 4.320 0.430 -0.075 0.285 157 A C -1.475 176.206 177.584 0.162 0.000 1.129 157 A CA -1.270 50.947 52.037 0.299 0.000 0.736 157 A CB 1.812 21.133 19.000 0.535 0.000 1.186 157 A HN 0.120 8.239 8.150 -0.052 0.000 0.445 158 V N 3.910 123.909 119.914 0.141 0.000 2.416 158 V HA -0.161 4.000 4.120 0.068 0.000 0.267 158 V C -0.723 175.424 176.094 0.088 0.000 1.007 158 V CA 0.317 62.670 62.300 0.090 0.000 1.102 158 V CB -1.953 29.918 31.823 0.079 0.000 1.035 158 V HN 0.386 8.677 8.190 0.169 0.000 0.473 159 C N 6.358 125.703 119.300 0.076 0.000 2.667 159 C HA 0.399 5.021 4.460 0.075 -0.117 0.323 159 C C -0.623 174.397 174.990 0.050 0.000 1.214 159 C CA -3.139 55.922 59.018 0.071 0.000 1.721 159 C CB 4.353 32.144 27.740 0.086 0.000 2.275 159 C HN -0.119 8.151 8.230 0.066 0.000 0.491 160 T N -1.487 113.094 114.554 0.045 0.000 2.888 160 T HA 0.071 4.439 4.350 0.030 0.000 0.283 160 T C -0.610 174.110 174.700 0.033 0.000 1.013 160 T CA -1.826 60.295 62.100 0.034 0.000 0.938 160 T CB 1.050 69.936 68.868 0.030 0.000 1.298 160 T HN 0.996 9.166 8.240 0.050 0.100 0.580 161 R N 1.422 121.937 120.500 0.026 0.000 3.110 161 R HA -0.482 3.872 4.340 0.023 0.000 0.347 161 R C 0.736 177.053 176.300 0.028 0.000 0.931 161 R CA 1.637 57.751 56.100 0.024 0.000 1.003 161 R CB -1.614 28.697 30.300 0.019 0.000 0.955 161 R HN 0.214 8.497 8.270 0.023 0.000 0.405 162 G N 4.231 113.051 108.800 0.034 0.000 2.302 162 G HA2 -0.482 3.505 3.960 0.046 0.000 0.263 162 G HA3 -0.482 3.499 3.960 0.036 0.000 0.263 162 G C -1.241 173.691 174.900 0.053 0.000 0.995 162 G CA 0.681 45.806 45.100 0.042 0.000 0.622 162 G HN 0.298 8.608 8.290 0.034 0.000 0.538 163 V N 2.236 122.178 119.914 0.048 0.000 2.472 163 V HA 0.135 4.406 4.120 0.058 -0.116 0.290 163 V C -1.765 174.367 176.094 0.064 0.000 1.037 163 V CA -0.507 61.824 62.300 0.052 0.000 0.908 163 V CB 2.366 34.210 31.823 0.035 0.000 0.985 163 V HN -1.015 7.000 8.190 0.040 0.199 0.454 164 A N 7.215 130.083 122.820 0.080 0.000 2.309 164 A HA 0.320 4.696 4.320 0.094 0.000 0.298 164 A C -1.290 176.335 177.584 0.068 0.000 1.165 164 A CA -0.625 51.468 52.037 0.093 0.000 0.821 164 A CB 1.047 20.126 19.000 0.131 0.000 1.102 164 A HN 1.288 9.359 8.150 0.083 0.128 0.500 165 K N 1.085 121.524 120.400 0.065 0.000 2.403 165 K HA 0.227 4.568 4.320 0.036 0.000 0.199 165 K C -0.282 176.348 176.600 0.049 0.000 1.199 165 K CA 1.149 57.464 56.287 0.046 0.000 0.924 165 K CB 2.952 35.476 32.500 0.040 0.000 1.137 165 K HN 0.078 8.373 8.250 0.075 0.000 0.510 166 A N -1.940 120.923 122.820 0.071 0.000 2.437 166 A HA 0.225 4.659 4.320 0.060 -0.078 0.288 166 A C -1.853 175.812 177.584 0.134 0.000 1.201 166 A CA -1.524 50.562 52.037 0.082 0.000 0.795 166 A CB 2.681 21.726 19.000 0.075 0.000 1.359 166 A HN -0.047 8.152 8.150 0.082 0.000 0.435 167 V N -3.317 116.697 119.914 0.166 0.000 2.680 167 V HA 0.149 4.494 4.120 0.375 0.000 0.309 167 V C -1.391 174.886 176.094 0.305 0.000 1.052 167 V CA -1.495 60.977 62.300 0.285 0.000 0.908 167 V CB 2.761 34.721 31.823 0.229 0.000 1.001 167 V HN 0.624 8.795 8.190 0.143 0.105 0.431 168 D N 5.556 126.153 120.400 0.327 0.000 2.473 168 D HA 0.335 5.054 4.640 0.132 0.000 0.226 168 D C -1.694 174.759 176.300 0.254 0.000 1.089 168 D CA -0.904 53.208 54.000 0.186 0.000 0.883 168 D CB 1.215 42.061 40.800 0.075 0.000 1.029 168 D HN 0.737 9.280 8.370 0.438 0.090 0.517 169 F N 4.641 124.646 119.950 0.092 0.000 2.551 169 F HA 0.993 5.784 4.527 0.099 -0.204 0.316 169 F C -3.063 172.745 175.800 0.013 0.000 1.089 169 F CA -2.554 55.496 58.000 0.084 0.000 0.915 169 F CB 3.783 42.854 39.000 0.118 0.000 1.186 169 F HN -0.339 8.072 8.300 0.185 0.000 0.456 170 V N 2.450 122.316 119.914 -0.079 0.000 2.439 170 V HA 0.518 4.389 4.120 -0.416 0.000 0.282 170 V C -2.045 173.971 176.094 -0.130 0.000 1.039 170 V CA -4.693 57.457 62.300 -0.249 0.000 0.913 170 V CB 2.750 34.481 31.823 -0.152 0.000 0.983 170 V HN -0.009 8.265 8.190 0.140 0.000 0.460 171 P HA 0.095 4.935 4.420 0.370 -0.198 0.268 171 P C 0.594 177.852 177.300 -0.071 0.000 1.208 171 P CA -0.637 62.469 63.100 0.010 0.000 0.777 171 P CB 0.422 32.076 31.700 -0.076 0.000 0.875 172 V N -4.808 115.083 119.914 -0.038 0.000 3.510 172 V HA -0.120 3.806 4.120 -0.324 0.000 0.270 172 V C 0.956 176.925 176.094 -0.208 0.000 1.201 172 V CA 0.589 62.780 62.300 -0.182 0.000 1.166 172 V CB -0.963 30.805 31.823 -0.092 0.000 0.825 172 V HN 0.527 8.623 8.190 0.063 0.132 0.484 173 E N 0.366 120.479 120.200 -0.147 0.000 2.140 173 E HA -0.153 4.124 4.350 -0.121 0.000 0.191 173 E C 2.080 178.575 176.600 -0.176 0.000 0.973 173 E CA 2.497 58.816 56.400 -0.133 0.000 0.829 173 E CB -0.127 29.522 29.700 -0.085 0.000 0.781 173 E HN 0.140 8.362 8.360 -0.105 0.075 0.466 174 S N 0.351 115.931 115.700 -0.200 0.000 2.382 174 S HA -0.272 4.100 4.470 -0.164 0.000 0.228 174 S C 1.794 176.215 174.600 -0.299 0.000 1.027 174 S CA 3.574 61.647 58.200 -0.213 0.000 0.991 174 S CB -0.260 62.814 63.200 -0.209 0.000 0.823 174 S HN -0.492 7.706 8.310 -0.187 0.000 0.469 175 M N -0.215 119.094 119.600 -0.486 0.000 2.143 175 M HA -0.437 3.504 4.480 -0.898 0.000 0.258 175 M C 1.690 177.735 176.300 -0.425 0.000 1.071 175 M CA 3.795 58.575 55.300 -0.867 0.000 1.088 175 M CB -0.601 30.994 32.600 -1.676 0.000 1.360 175 M HN -0.675 7.318 8.290 -0.470 0.015 0.404 176 E N -1.825 118.224 120.200 -0.251 0.000 2.077 176 E HA -0.292 4.028 4.350 -0.049 0.000 0.193 176 E C 2.024 178.556 176.600 -0.112 0.000 0.989 176 E CA 3.068 59.401 56.400 -0.111 0.000 0.800 176 E CB -0.412 29.235 29.700 -0.088 0.000 0.746 176 E HN -0.423 7.652 8.360 -0.274 0.120 0.452 177 T N 1.063 115.541 114.554 -0.127 0.000 2.821 177 T HA -0.252 4.051 4.350 -0.079 0.000 0.267 177 T C 2.219 176.865 174.700 -0.091 0.000 1.046 177 T CA 3.534 65.575 62.100 -0.098 0.000 1.139 177 T CB -0.490 68.317 68.868 -0.101 0.000 0.871 177 T HN -0.212 7.820 8.240 -0.155 0.115 0.454 178 T N 5.503 119.992 114.554 -0.108 0.000 2.699 178 T HA -0.376 3.948 4.350 -0.042 0.000 0.268 178 T C 1.237 175.914 174.700 -0.038 0.000 1.036 178 T CA 4.800 66.871 62.100 -0.049 0.000 1.147 178 T CB -0.155 68.690 68.868 -0.038 0.000 0.862 178 T HN -0.093 7.966 8.240 -0.161 0.085 0.446 179 M N -0.208 119.316 119.600 -0.128 0.000 2.106 179 M HA -0.407 3.822 4.480 -0.419 0.000 0.259 179 M C 1.065 177.313 176.300 -0.086 0.000 1.068 179 M CA 3.796 58.924 55.300 -0.287 0.000 1.100 179 M CB -0.087 32.247 32.600 -0.444 0.000 1.351 179 M HN -0.750 7.462 8.290 -0.118 0.007 0.404 180 R N -3.988 116.476 120.500 -0.060 0.000 2.117 180 R HA -0.276 4.057 4.340 -0.011 0.000 0.243 180 R C 1.091 177.391 176.300 0.000 0.000 1.143 180 R CA 2.143 58.230 56.100 -0.021 0.000 0.968 180 R CB -0.070 30.212 30.300 -0.029 0.000 0.863 180 R HN -0.436 7.781 8.270 -0.077 0.006 0.444 181 A N -2.997 119.823 122.820 -0.001 0.000 1.898 181 A HA -0.007 4.317 4.320 0.006 0.000 0.216 181 A C 0.446 178.055 177.584 0.043 0.000 1.181 181 A CA 1.505 53.550 52.037 0.013 0.000 0.620 181 A CB 0.325 19.329 19.000 0.006 0.000 0.819 181 A HN -0.495 7.526 8.150 -0.015 0.120 0.442 182 S N -3.430 112.320 115.700 0.083 0.000 2.423 182 S HA -0.015 4.515 4.470 0.100 0.000 0.317 182 S C -0.585 174.124 174.600 0.181 0.000 1.065 182 S CA -0.391 57.897 58.200 0.148 0.000 1.111 182 S CB -0.183 63.175 63.200 0.264 0.000 0.968 182 S HN -0.653 7.616 8.310 0.071 0.084 0.474 183 K N 6.034 126.504 120.400 0.117 0.000 2.363 183 K HA 0.088 4.503 4.320 0.157 0.000 0.215 183 K C 0.072 176.719 176.600 0.079 0.000 1.179 183 K CA -0.225 56.128 56.287 0.110 0.000 0.856 183 K CB 0.938 33.478 32.500 0.066 0.000 1.371 183 K HN 0.221 8.520 8.250 0.082 0.000 0.455 184 K N -2.570 117.859 120.400 0.049 0.000 3.020 184 K HA -0.224 4.108 4.320 0.019 0.000 0.266 184 K C -0.053 176.560 176.600 0.022 0.000 1.067 184 K CA 1.032 57.335 56.287 0.026 0.000 0.780 184 K CB -0.917 31.594 32.500 0.018 0.000 1.220 184 K HN 0.158 8.435 8.250 0.045 0.000 0.483 185 K N -0.322 120.095 120.400 0.029 0.000 2.079 185 K HA -0.113 4.219 4.320 0.020 0.000 0.214 185 K C 0.485 177.094 176.600 0.015 0.000 1.024 185 K CA 0.990 57.291 56.287 0.024 0.000 0.948 185 K CB 0.257 32.778 32.500 0.034 0.000 0.830 185 K HN -0.355 7.878 8.250 0.036 0.039 0.452 186 K N 0.000 120.409 120.400 0.016 0.000 2.780 186 K HA 0.000 4.326 4.320 0.011 0.000 0.191 186 K CA 0.000 56.293 56.287 0.011 0.000 0.838 186 K CB 0.000 32.505 32.500 0.008 0.000 1.064 186 K HN 0.000 8.262 8.250 0.019 0.000 0.543