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 2k1q_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 4.349 4.350 -0.002 0.000 0.228 22 T C 0.000 174.699 174.700 -0.001 0.000 1.109 22 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 22 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 23 G N 1.421 110.220 108.800 -0.001 0.000 2.404 23 G HA2 0.063 4.022 3.960 -0.001 0.000 0.289 23 G HA3 0.063 4.022 3.960 -0.002 0.000 0.289 23 G C -1.045 173.854 174.900 -0.002 0.000 1.074 23 G CA -0.134 44.965 45.100 -0.002 0.000 1.210 23 G HN -0.094 8.195 8.290 -0.002 0.000 0.434 24 R N 3.258 123.757 120.500 -0.002 0.000 2.575 24 R HA 0.259 4.596 4.340 -0.004 0.000 0.293 24 R C -0.651 175.647 176.300 -0.003 0.000 0.983 24 R CA -0.415 55.683 56.100 -0.004 0.000 0.887 24 R CB 2.044 32.342 30.300 -0.004 0.000 1.184 24 R HN -0.349 7.920 8.270 -0.002 0.000 0.445 25 D N 5.376 125.774 120.400 -0.004 0.000 2.117 25 D HA -0.241 4.397 4.640 -0.003 0.000 0.197 25 D C -0.910 175.387 176.300 -0.004 0.000 0.987 25 D CA 1.488 55.485 54.000 -0.004 0.000 0.829 25 D CB 0.241 41.038 40.800 -0.005 0.000 0.961 25 D HN 0.297 8.664 8.370 -0.005 0.000 0.460 26 K N -3.921 116.476 120.400 -0.005 0.000 3.100 26 K HA -0.381 3.934 4.320 -0.008 0.000 0.261 26 K C -1.730 174.867 176.600 -0.005 0.000 0.920 26 K CA 0.416 56.700 56.287 -0.006 0.000 0.683 26 K CB -2.398 30.100 32.500 -0.004 0.000 1.349 26 K HN -0.136 8.101 8.250 -0.006 0.009 0.473 27 N N -0.767 117.929 118.700 -0.006 0.000 2.497 27 N HA -0.141 4.597 4.740 -0.004 0.000 0.271 27 N C -0.540 174.966 175.510 -0.007 0.000 1.142 27 N CA 0.779 53.825 53.050 -0.006 0.000 0.965 27 N CB 0.361 38.845 38.487 -0.006 0.000 1.077 27 N HN -0.137 8.224 8.380 -0.007 0.015 0.462 28 Q N 2.903 122.700 119.800 -0.006 0.000 2.462 28 Q HA 0.184 4.518 4.340 -0.010 0.000 0.285 28 Q C -1.536 174.461 176.000 -0.005 0.000 1.035 28 Q CA -0.728 55.070 55.803 -0.007 0.000 0.799 28 Q CB 2.335 31.069 28.738 -0.007 0.000 1.452 28 Q HN 0.156 8.423 8.270 -0.004 0.000 0.404 29 V N 2.530 122.440 119.914 -0.007 0.000 2.546 29 V HA 0.118 4.235 4.120 -0.004 0.000 0.284 29 V C -0.590 175.503 176.094 -0.002 0.000 1.050 29 V CA -0.459 61.838 62.300 -0.005 0.000 0.981 29 V CB 0.771 32.589 31.823 -0.009 0.000 0.990 29 V HN 0.221 8.406 8.190 -0.009 0.000 0.474 30 E N 5.547 125.748 120.200 0.001 0.000 2.465 30 E HA -0.129 4.227 4.350 0.009 0.000 0.260 30 E C -0.169 176.435 176.600 0.007 0.000 0.980 30 E CA 0.715 57.118 56.400 0.006 0.000 0.927 30 E CB 0.361 30.064 29.700 0.006 0.000 0.934 30 E HN 0.121 8.481 8.360 -0.000 0.000 0.459 31 G N 5.476 114.284 108.800 0.013 0.000 2.029 31 G HA2 0.016 3.985 3.960 0.014 0.000 0.293 31 G HA3 0.016 3.982 3.960 0.010 0.000 0.293 31 G C -0.933 173.985 174.900 0.029 0.000 1.362 31 G CA 0.186 45.295 45.100 0.016 0.000 1.226 31 G HN -0.040 8.260 8.290 0.017 0.000 0.599 32 E N 1.458 121.682 120.200 0.039 0.000 2.153 32 E HA -0.264 4.123 4.350 0.061 0.000 0.194 32 E C -0.484 176.159 176.600 0.071 0.000 0.988 32 E CA 1.283 57.718 56.400 0.059 0.000 0.811 32 E CB 0.385 30.122 29.700 0.063 0.000 0.746 32 E HN 0.144 8.524 8.360 0.034 0.000 0.466 33 V N -2.092 117.859 119.914 0.061 0.000 2.394 33 V HA 0.129 4.435 4.120 0.099 -0.126 0.282 33 V C -0.741 175.381 176.094 0.046 0.000 1.031 33 V CA -0.525 61.819 62.300 0.072 0.000 0.881 33 V CB 0.788 32.653 31.823 0.070 0.000 0.982 33 V HN -0.526 7.676 8.190 0.048 0.016 0.451 34 Q N 6.680 126.507 119.800 0.046 0.000 2.351 34 Q HA 0.371 4.707 4.340 -0.007 0.000 0.273 34 Q C -1.418 174.568 176.000 -0.023 0.000 1.077 34 Q CA -1.665 54.138 55.803 0.001 0.000 0.843 34 Q CB 3.470 32.200 28.738 -0.012 0.000 1.367 34 Q HN -0.219 8.096 8.270 0.075 0.000 0.449 35 V N 2.038 121.914 119.914 -0.063 0.000 2.432 35 V HA -0.082 3.988 4.120 -0.083 0.000 0.271 35 V C -0.773 175.200 176.094 -0.201 0.000 1.046 35 V CA 0.340 62.577 62.300 -0.105 0.000 0.945 35 V CB -0.198 31.572 31.823 -0.089 0.000 0.992 35 V HN 0.274 8.427 8.190 -0.060 0.000 0.471 36 V N 2.547 122.273 119.914 -0.313 0.000 2.628 36 V HA 0.602 4.462 4.120 -0.433 0.000 0.306 36 V C -1.812 173.799 176.094 -0.805 0.000 1.045 36 V CA -2.821 59.163 62.300 -0.527 0.000 0.905 36 V CB 2.641 34.154 31.823 -0.515 0.000 0.997 36 V HN -0.066 7.956 8.190 -0.281 0.000 0.436 37 S N 3.016 118.343 115.700 -0.622 0.000 2.588 37 S HA 0.464 4.529 4.470 -0.675 0.000 0.275 37 S C -1.262 173.198 174.600 -0.234 0.000 1.130 37 S CA -1.194 56.717 58.200 -0.481 0.000 0.855 37 S CB 1.663 64.711 63.200 -0.253 0.000 1.116 37 S HN -0.079 7.941 8.310 -0.482 0.000 0.472 38 T N 0.104 114.647 114.554 -0.018 0.000 2.762 38 T HA 0.430 4.797 4.350 0.028 0.000 0.272 38 T C 0.245 174.973 174.700 0.048 0.000 0.982 38 T CA -2.528 59.619 62.100 0.078 0.000 1.013 38 T CB 1.840 70.859 68.868 0.252 0.000 1.309 38 T HN 0.522 8.777 8.240 0.025 0.000 0.572 39 A N 0.196 123.046 122.820 0.050 0.000 2.259 39 A HA 0.223 4.553 4.320 0.017 0.000 0.208 39 A C 0.088 177.699 177.584 0.046 0.000 1.201 39 A CA 1.183 53.239 52.037 0.032 0.000 0.824 39 A CB -0.342 18.672 19.000 0.024 0.000 0.838 39 A HN 0.511 8.696 8.150 0.059 0.000 0.485 40 T N -5.408 109.190 114.554 0.073 0.000 3.057 40 T HA 0.044 4.426 4.350 0.054 0.000 0.254 40 T C 0.455 175.213 174.700 0.096 0.000 0.965 40 T CA -0.299 61.846 62.100 0.074 0.000 0.978 40 T CB 1.237 70.149 68.868 0.073 0.000 1.169 40 T HN -0.259 7.957 8.240 0.099 0.083 0.489 41 Q N 0.800 120.691 119.800 0.151 0.000 2.626 41 Q HA 0.380 4.798 4.340 0.129 0.000 0.300 41 Q C -2.288 173.862 176.000 0.249 0.000 0.988 41 Q CA -1.323 54.592 55.803 0.187 0.000 0.761 41 Q CB 3.136 31.999 28.738 0.209 0.000 1.494 41 Q HN -0.419 7.960 8.270 0.182 0.000 0.439 42 S N -0.793 115.037 115.700 0.217 0.000 2.532 42 S HA 0.452 4.833 4.470 -0.148 0.000 0.301 42 S C -1.421 173.320 174.600 0.235 0.000 1.083 42 S CA -0.455 57.784 58.200 0.064 0.000 1.025 42 S CB 2.014 65.209 63.200 -0.010 0.000 1.056 42 S HN 0.166 8.592 8.310 0.194 0.000 0.494 43 F N -2.969 117.021 119.950 0.066 0.000 2.985 43 F HA 0.602 5.339 4.527 0.097 -0.152 0.322 43 F C -2.845 173.011 175.800 0.094 0.000 1.187 43 F CA -1.678 56.379 58.000 0.095 0.000 0.910 43 F CB 1.415 40.487 39.000 0.121 0.000 1.411 43 F HN 0.670 8.461 8.300 -0.850 0.000 0.492 44 L N -2.141 119.276 121.223 0.325 0.000 2.330 44 L HA 0.530 4.917 4.340 0.079 0.000 0.271 44 L C -1.460 175.606 176.870 0.325 0.000 1.013 44 L CA -1.491 53.472 54.840 0.205 0.000 0.816 44 L CB 3.437 45.598 42.059 0.171 0.000 1.287 44 L HN -0.408 8.082 8.230 0.433 0.000 0.435 45 A N -1.904 121.073 122.820 0.263 0.000 2.479 45 A HA 0.648 5.418 4.320 0.381 -0.221 0.296 45 A C -2.190 175.551 177.584 0.260 0.000 1.121 45 A CA -1.601 50.641 52.037 0.342 0.000 0.743 45 A CB 3.742 23.021 19.000 0.465 0.000 1.323 45 A HN -0.046 8.206 8.150 0.171 0.000 0.415 46 T N -0.685 114.042 114.554 0.288 0.000 2.876 46 T HA 0.405 4.872 4.350 0.194 0.000 0.289 46 T C -1.365 173.510 174.700 0.290 0.000 1.014 46 T CA -1.517 60.731 62.100 0.246 0.000 0.986 46 T CB 2.464 71.469 68.868 0.228 0.000 1.021 46 T HN -0.186 8.259 8.240 0.341 0.000 0.458 47 C N 10.243 129.678 119.300 0.226 0.000 2.225 47 C HA 0.297 5.000 4.460 0.233 -0.102 0.328 47 C C -1.872 173.266 174.990 0.248 0.000 1.187 47 C CA -1.830 57.322 59.018 0.223 0.000 1.665 47 C CB 0.150 27.977 27.740 0.144 0.000 2.253 47 C HN 0.143 8.481 8.230 0.179 0.000 0.497 48 V N 8.525 128.669 119.914 0.383 0.000 2.398 48 V HA 0.154 4.384 4.120 0.183 0.000 0.286 48 V C -0.926 175.333 176.094 0.275 0.000 1.026 48 V CA -0.752 61.716 62.300 0.280 0.000 0.868 48 V CB 1.700 33.654 31.823 0.218 0.000 0.982 48 V HN 0.787 9.338 8.190 0.602 0.000 0.443 49 N N 7.531 126.328 118.700 0.162 0.000 2.735 49 N HA -0.345 4.451 4.740 0.093 0.000 0.248 49 N C 0.121 175.715 175.510 0.141 0.000 1.083 49 N CA 0.853 53.983 53.050 0.133 0.000 0.703 49 N CB -0.751 37.819 38.487 0.137 0.000 1.005 49 N HN 0.996 9.450 8.380 0.124 0.000 0.550 50 G N -5.188 103.689 108.800 0.129 0.000 2.153 50 G HA2 -0.336 3.679 3.960 0.091 0.000 0.252 50 G HA3 -0.336 3.678 3.960 0.090 0.000 0.252 50 G C -1.302 173.660 174.900 0.103 0.000 0.994 50 G CA 0.320 45.482 45.100 0.103 0.000 0.698 50 G HN 0.336 8.691 8.290 0.128 0.012 0.521 51 V N -1.328 118.664 119.914 0.129 0.000 2.577 51 V HA 0.333 4.436 4.120 -0.029 0.000 0.303 51 V C -1.002 174.983 176.094 -0.181 0.000 1.042 51 V CA -2.367 59.918 62.300 -0.025 0.000 0.872 51 V CB 2.626 34.454 31.823 0.008 0.000 0.998 51 V HN -0.575 7.569 8.190 0.201 0.166 0.423 52 C N 6.070 125.241 119.300 -0.215 0.000 2.605 52 C HA -0.090 4.595 4.460 0.109 -0.159 0.404 52 C C -0.625 174.069 174.990 -0.492 0.000 1.284 52 C CA 0.959 59.936 59.018 -0.067 0.000 2.199 52 C CB 0.950 28.860 27.740 0.284 0.000 2.647 52 C HN 0.073 8.226 8.230 -0.127 0.000 0.604 53 W N 1.351 122.711 121.300 0.100 0.000 3.032 53 W HA 0.484 5.204 4.660 -0.153 -0.152 0.335 53 W C -1.046 175.482 176.519 0.015 0.000 1.154 53 W CA -1.141 56.186 57.345 -0.029 0.000 1.204 53 W CB 4.678 34.134 29.460 -0.006 0.000 1.416 53 W HN 0.604 8.881 8.180 0.313 0.090 0.521 54 T N -2.073 112.585 114.554 0.173 0.000 2.658 54 T HA 0.243 4.707 4.350 0.191 0.000 0.305 54 T C -2.175 172.504 174.700 -0.035 0.000 1.551 54 T CA -1.406 60.765 62.100 0.119 0.000 0.985 54 T CB 2.105 71.112 68.868 0.232 0.000 1.731 54 T HN 0.043 8.379 8.240 0.160 0.000 0.486 55 V N 0.867 120.671 119.914 -0.184 0.000 2.904 55 V HA 0.214 4.378 4.120 -0.177 -0.150 0.305 55 V C -0.406 175.466 176.094 -0.370 0.000 1.067 55 V CA -2.604 59.495 62.300 -0.335 0.000 1.044 55 V CB 2.027 33.462 31.823 -0.647 0.000 1.050 55 V HN 0.170 8.240 8.190 -0.200 0.000 0.475 56 Y N 7.503 127.586 120.300 -0.360 0.000 2.286 56 Y HA -0.263 4.234 4.550 -0.179 -0.055 0.293 56 Y C 0.172 175.942 175.900 -0.217 0.000 1.124 56 Y CA 3.743 61.710 58.100 -0.222 0.000 1.178 56 Y CB 1.019 39.411 38.460 -0.113 0.000 1.010 56 Y HN 0.147 8.272 8.280 -0.065 0.116 0.536 57 H N -3.621 115.464 119.070 0.024 0.000 2.489 57 H HA -0.258 4.301 4.556 0.006 0.000 0.293 57 H C 0.543 175.744 175.328 -0.212 0.000 1.066 57 H CA 2.008 58.024 56.048 -0.053 0.000 1.305 57 H CB -0.049 29.701 29.762 -0.021 0.000 1.386 57 H HN -0.794 7.617 8.280 -0.197 -0.249 0.551 58 G N -1.590 106.895 108.800 -0.525 0.000 2.439 58 G HA2 -0.108 3.652 3.960 -0.333 0.000 0.212 58 G HA3 -0.108 3.068 3.960 -1.308 0.000 0.212 58 G C -0.740 173.704 174.900 -0.760 0.000 1.199 58 G CA 0.112 44.753 45.100 -0.765 0.000 0.807 58 G HN -0.222 7.448 8.290 -0.978 0.033 0.537 59 A N -0.111 122.348 122.820 -0.601 0.000 1.919 59 A HA 0.137 4.737 4.320 0.467 0.000 0.211 59 A C -0.652 176.857 177.584 -0.125 0.000 1.310 59 A CA 0.294 52.392 52.037 0.102 0.000 0.651 59 A CB 1.624 20.948 19.000 0.540 0.000 0.996 59 A HN -0.554 7.190 8.150 -0.676 0.000 0.479 60 G N -2.626 105.904 108.800 -0.450 0.000 2.782 60 G HA2 -0.206 2.379 3.960 -2.310 0.000 0.228 60 G HA3 -0.206 3.093 3.960 -1.050 0.031 0.228 60 G C -1.446 173.185 174.900 -0.449 0.000 1.372 60 G CA -0.701 43.740 45.100 -1.098 0.000 0.862 60 G HN -0.787 7.262 8.290 -0.401 0.000 0.547 61 S N 0.131 115.643 115.700 -0.314 0.000 4.085 61 S HA -0.135 4.365 4.470 0.050 0.000 0.189 61 S C -0.550 174.078 174.600 0.046 0.000 1.392 61 S CA 0.066 58.285 58.200 0.031 0.000 0.972 61 S CB -0.457 62.850 63.200 0.180 0.000 1.482 61 S HN 0.252 8.240 8.310 -0.537 0.000 0.446 62 K N 1.635 122.084 120.400 0.082 0.000 2.466 62 K HA 0.192 4.554 4.320 0.071 0.000 0.260 62 K C -1.523 175.166 176.600 0.149 0.000 1.011 62 K CA -1.789 54.552 56.287 0.091 0.000 0.871 62 K CB 3.540 36.068 32.500 0.048 0.000 1.404 62 K HN -0.035 8.223 8.250 0.118 0.063 0.450 63 T N 1.555 116.154 114.554 0.075 0.000 2.916 63 T HA -0.150 4.222 4.350 0.036 0.000 0.303 63 T C -0.611 174.061 174.700 -0.047 0.000 1.025 63 T CA 0.764 62.876 62.100 0.020 0.000 1.142 63 T CB 0.586 69.447 68.868 -0.012 0.000 0.947 63 T HN 0.058 8.329 8.240 0.051 0.000 0.544 64 L N 7.477 128.568 121.223 -0.219 0.000 2.322 64 L HA 0.184 4.392 4.340 -0.220 0.000 0.281 64 L C -2.253 174.400 176.870 -0.361 0.000 1.014 64 L CA -1.720 52.890 54.840 -0.384 0.000 0.815 64 L CB 2.057 43.516 42.059 -0.999 0.000 1.247 64 L HN -0.288 7.777 8.230 -0.274 0.000 0.421 65 A N 4.761 127.417 122.820 -0.274 0.000 2.294 65 A HA 0.450 4.821 4.320 -0.202 -0.173 0.316 65 A C -0.879 176.554 177.584 -0.253 0.000 1.359 65 A CA -1.217 50.687 52.037 -0.221 0.000 0.956 65 A CB 1.065 19.975 19.000 -0.151 0.000 1.155 65 A HN -0.081 7.926 8.150 -0.240 0.000 0.544 66 G N 1.889 110.541 108.800 -0.247 0.000 2.795 66 G HA2 0.483 4.441 3.960 -0.240 0.000 0.267 66 G HA3 0.483 4.303 3.960 -0.233 0.000 0.267 66 G C -1.896 172.914 174.900 -0.150 0.000 1.362 66 G CA -1.612 43.355 45.100 -0.222 0.000 1.048 66 G HN 0.706 8.761 8.290 -0.236 0.094 0.547 67 P HA -0.102 4.268 4.420 -0.083 0.000 0.219 67 P C 0.582 177.835 177.300 -0.077 0.000 1.150 67 P CA 1.116 64.163 63.100 -0.087 0.000 0.814 67 P CB 0.147 31.805 31.700 -0.070 0.000 0.787 68 K N -1.012 119.338 120.400 -0.083 0.000 2.167 68 K HA -0.003 4.284 4.320 -0.056 0.000 0.203 68 K C 0.140 176.695 176.600 -0.075 0.000 1.052 68 K CA 0.936 57.181 56.287 -0.070 0.000 0.956 68 K CB 0.266 32.725 32.500 -0.068 0.000 0.735 68 K HN 0.087 8.263 8.250 -0.096 0.016 0.451 69 G N -3.317 105.425 108.800 -0.097 0.000 2.292 69 G HA2 -0.095 3.811 3.960 -0.089 0.000 0.194 69 G HA3 -0.095 3.818 3.960 -0.078 0.000 0.194 69 G C -2.716 172.109 174.900 -0.125 0.000 1.329 69 G CA -0.472 44.571 45.100 -0.095 0.000 1.100 69 G HN -0.649 7.459 8.290 -0.117 0.112 0.470 70 P HA 0.408 4.862 4.420 -0.153 -0.126 0.276 70 P C -1.381 175.826 177.300 -0.155 0.000 1.252 70 P CA -0.453 62.569 63.100 -0.129 0.000 0.802 70 P CB 1.189 32.838 31.700 -0.086 0.000 1.035 71 I N -1.057 119.390 120.570 -0.204 0.000 2.582 71 I HA 0.283 4.362 4.170 -0.152 0.000 0.292 71 I C -0.285 175.769 176.117 -0.104 0.000 1.066 71 I CA -1.396 59.772 61.300 -0.220 0.000 1.053 71 I CB 3.610 41.310 38.000 -0.500 0.000 1.241 71 I HN -0.266 7.817 8.210 -0.211 0.000 0.421 72 T N 3.224 117.773 114.554 -0.009 0.000 2.904 72 T HA 0.028 4.404 4.350 0.043 0.000 0.290 72 T C -0.441 174.382 174.700 0.204 0.000 1.018 72 T CA -1.001 61.135 62.100 0.061 0.000 1.075 72 T CB 0.932 69.815 68.868 0.026 0.000 0.986 72 T HN 0.168 8.397 8.240 -0.019 0.000 0.523 73 Q N 2.920 122.827 119.800 0.178 0.000 2.267 73 Q HA -0.024 4.546 4.340 0.384 0.000 0.255 73 Q C -0.559 175.431 176.000 -0.017 0.000 0.923 73 Q CA 0.074 55.984 55.803 0.178 0.000 0.925 73 Q CB 0.231 29.035 28.738 0.111 0.000 1.195 73 Q HN 0.459 8.792 8.270 0.105 0.000 0.417 74 M N 2.068 121.593 119.600 -0.125 0.000 2.838 74 M HA 0.059 4.334 4.480 -0.341 0.000 0.251 74 M C -0.688 175.202 176.300 -0.684 0.000 1.393 74 M CA 0.252 55.329 55.300 -0.372 0.000 1.196 74 M CB 2.950 35.390 32.600 -0.267 0.000 1.276 74 M HN 0.189 8.404 8.290 -0.126 0.000 0.541 75 Y N -4.057 116.113 120.300 -0.217 0.000 2.545 75 Y HA 0.146 4.651 4.550 -0.076 0.000 0.348 75 Y C -1.529 174.288 175.900 -0.138 0.000 1.002 75 Y CA -0.745 57.261 58.100 -0.156 0.000 1.039 75 Y CB 3.648 41.983 38.460 -0.207 0.000 1.271 75 Y HN -0.261 7.785 8.280 -0.211 0.107 0.467 76 T N -0.586 114.037 114.554 0.116 0.000 2.993 76 T HA 0.171 4.578 4.350 0.094 0.000 0.312 76 T C -1.562 173.197 174.700 0.098 0.000 1.115 76 T CA -1.058 61.102 62.100 0.100 0.000 1.027 76 T CB 2.288 71.209 68.868 0.089 0.000 1.116 76 T HN 0.105 8.443 8.240 0.163 0.000 0.464 77 N N 5.453 124.199 118.700 0.077 0.000 2.685 77 N HA 0.286 5.011 4.740 -0.025 0.000 0.252 77 N C -0.150 175.244 175.510 -0.193 0.000 1.261 77 N CA -0.482 52.556 53.050 -0.020 0.000 0.768 77 N CB 1.315 39.818 38.487 0.026 0.000 1.304 77 N HN 0.069 8.534 8.380 0.142 0.000 0.536 78 V N 4.260 123.951 119.914 -0.372 0.000 2.343 78 V HA -0.416 2.801 4.120 -1.505 0.000 0.247 78 V C 1.489 177.347 176.094 -0.394 0.000 1.051 78 V CA 3.261 65.112 62.300 -0.747 0.000 1.036 78 V CB 0.196 31.673 31.823 -0.576 0.000 0.654 78 V HN 0.434 8.477 8.190 -0.244 0.000 0.451 79 D N 0.222 120.489 120.400 -0.222 0.000 2.117 79 D HA -0.184 4.376 4.640 -0.133 0.000 0.197 79 D C 1.050 177.282 176.300 -0.114 0.000 0.987 79 D CA 2.772 56.689 54.000 -0.138 0.000 0.829 79 D CB -0.488 40.256 40.800 -0.094 0.000 0.961 79 D HN -0.025 8.265 8.370 -0.191 -0.034 0.460 80 Q N -2.605 117.134 119.800 -0.102 0.000 2.403 80 Q HA -0.073 4.226 4.340 -0.068 0.000 0.203 80 Q C -0.723 175.241 176.000 -0.061 0.000 0.932 80 Q CA -0.266 55.494 55.803 -0.071 0.000 0.945 80 Q CB 0.647 29.354 28.738 -0.050 0.000 1.045 80 Q HN -0.565 7.993 8.270 -0.105 -0.351 0.511 81 D N -1.247 119.097 120.400 -0.093 0.000 2.689 81 D HA -0.324 4.302 4.640 -0.023 0.000 0.237 81 D C -1.602 174.723 176.300 0.041 0.000 1.148 81 D CA 1.437 55.428 54.000 -0.014 0.000 0.656 81 D CB -1.152 39.655 40.800 0.012 0.000 1.050 81 D HN -0.416 7.646 8.370 -0.170 0.206 0.426 82 L N -3.401 117.863 121.223 0.069 0.000 2.455 82 L HA 0.659 5.197 4.340 0.039 -0.175 0.264 82 L C -2.549 174.390 176.870 0.115 0.000 0.968 82 L CA -0.918 53.973 54.840 0.085 0.000 0.827 82 L CB 4.744 46.853 42.059 0.084 0.000 1.317 82 L HN -0.297 7.958 8.230 0.041 0.000 0.407 83 V N 0.677 120.584 119.914 -0.013 0.000 3.040 83 V HA 0.447 4.626 4.120 -0.068 -0.100 0.312 83 V C -2.518 173.233 176.094 -0.573 0.000 1.115 83 V CA -3.454 58.717 62.300 -0.216 0.000 0.998 83 V CB 4.432 36.076 31.823 -0.298 0.000 1.042 83 V HN -0.102 8.052 8.190 -0.059 0.000 0.433 84 G N 1.440 109.788 108.800 -0.754 0.000 2.612 84 G HA2 0.598 3.987 3.960 -1.163 0.000 0.298 84 G HA3 0.598 3.819 3.960 -1.218 0.009 0.298 84 G C -2.469 171.924 174.900 -0.844 0.000 1.336 84 G CA -0.507 43.965 45.100 -1.048 0.000 0.953 84 G HN 0.183 8.063 8.290 -0.507 0.106 0.482 85 W N -1.064 120.093 121.300 -0.239 0.000 2.781 85 W HA 0.494 5.254 4.660 -0.116 -0.170 0.345 85 W C -1.035 175.409 176.519 -0.126 0.000 1.085 85 W CA -1.737 55.526 57.345 -0.137 0.000 1.198 85 W CB 3.941 33.344 29.460 -0.095 0.000 1.423 85 W HN -0.189 7.786 8.180 -0.343 0.000 0.532 86 Q N 1.527 121.406 119.800 0.130 0.000 2.262 86 Q HA -0.157 4.211 4.340 0.048 0.000 0.272 86 Q C -0.663 175.379 176.000 0.070 0.000 1.076 86 Q CA 0.695 56.535 55.803 0.062 0.000 0.905 86 Q CB 0.750 29.505 28.738 0.028 0.000 1.182 86 Q HN 0.049 8.410 8.270 0.152 0.000 0.390 87 A N 8.552 131.409 122.820 0.061 0.000 2.450 87 A HA 0.119 4.475 4.320 0.061 0.000 0.255 87 A C -1.561 176.046 177.584 0.038 0.000 1.096 87 A CA -1.551 50.519 52.037 0.056 0.000 0.778 87 A CB -0.371 18.666 19.000 0.061 0.000 1.031 87 A HN -0.089 8.094 8.150 0.056 0.000 0.494 88 P HA 0.240 4.667 4.420 0.013 0.000 0.274 88 P C -2.250 175.060 177.300 0.018 0.000 1.237 88 P CA -1.686 61.422 63.100 0.014 0.000 0.793 88 P CB -0.684 31.016 31.700 0.000 0.000 0.977 89 P HA -0.143 4.289 4.420 0.021 0.000 0.270 89 P C 0.112 177.420 177.300 0.014 0.000 1.223 89 P CA 0.034 63.143 63.100 0.016 0.000 0.785 89 P CB 0.356 32.063 31.700 0.012 0.000 0.923 90 G N -1.227 107.582 108.800 0.016 0.000 2.160 90 G HA2 -0.295 3.674 3.960 0.014 0.000 0.244 90 G HA3 -0.295 3.671 3.960 0.009 0.000 0.244 90 G C -1.514 173.396 174.900 0.017 0.000 1.022 90 G CA 0.005 45.114 45.100 0.014 0.000 0.741 90 G HN 0.235 8.536 8.290 0.018 0.000 0.508 91 A N -1.411 121.424 122.820 0.024 0.000 2.337 91 A HA 0.315 4.650 4.320 0.025 0.000 0.331 91 A C -1.129 176.478 177.584 0.038 0.000 1.137 91 A CA -0.818 51.238 52.037 0.031 0.000 0.807 91 A CB 1.827 20.848 19.000 0.036 0.000 1.250 91 A HN -0.300 7.842 8.150 0.026 0.024 0.468 92 R N 0.301 120.826 120.500 0.042 0.000 2.553 92 R HA 0.326 4.692 4.340 0.043 0.000 0.263 92 R C -1.136 175.203 176.300 0.065 0.000 1.066 92 R CA -1.289 54.840 56.100 0.048 0.000 1.135 92 R CB 1.580 31.906 30.300 0.042 0.000 1.148 92 R HN 0.236 8.530 8.270 0.040 0.000 0.558 93 S N -2.773 112.968 115.700 0.068 0.000 2.595 93 S HA 0.757 5.509 4.470 0.103 -0.221 0.281 93 S C -1.022 173.628 174.600 0.083 0.000 1.117 93 S CA -1.619 56.633 58.200 0.086 0.000 0.873 93 S CB 3.092 66.342 63.200 0.082 0.000 1.108 93 S HN -0.050 8.295 8.310 0.059 0.000 0.477 94 L N 1.754 123.034 121.223 0.096 0.000 2.307 94 L HA 0.411 4.907 4.340 0.093 -0.100 0.284 94 L C 0.760 177.671 176.870 0.069 0.000 1.023 94 L CA -0.938 53.957 54.840 0.091 0.000 0.810 94 L CB 2.250 44.370 42.059 0.102 0.000 1.231 94 L HN -0.124 8.175 8.230 0.114 0.000 0.423 95 T N 0.741 115.328 114.554 0.055 0.000 2.828 95 T HA 0.319 4.654 4.350 -0.025 0.000 0.290 95 T C -1.668 173.018 174.700 -0.024 0.000 1.019 95 T CA -3.206 58.878 62.100 -0.027 0.000 1.031 95 T CB 0.028 68.814 68.868 -0.135 0.000 1.001 95 T HN 0.225 8.520 8.240 0.091 0.000 0.531 96 P HA 0.102 4.636 4.420 0.000 -0.115 0.276 96 P C -0.890 176.398 177.300 -0.020 0.000 1.252 96 P CA -0.910 62.171 63.100 -0.032 0.000 0.802 96 P CB 0.920 32.592 31.700 -0.047 0.000 1.035 97 C N 0.437 119.765 119.300 0.047 0.000 2.629 97 C HA -0.174 4.419 4.460 0.223 0.000 0.410 97 C C 0.664 175.693 174.990 0.064 0.000 1.339 97 C CA 0.352 59.435 59.018 0.108 0.000 1.810 97 C CB -1.489 26.302 27.740 0.086 0.000 2.549 97 C HN 0.004 8.257 8.230 0.039 0.000 0.589 98 T N 8.046 122.666 114.554 0.109 0.000 3.630 98 T HA 0.256 4.625 4.350 0.032 0.000 0.238 98 T C 0.046 174.801 174.700 0.093 0.000 1.195 98 T CA -0.287 61.847 62.100 0.057 0.000 1.433 98 T CB -0.338 68.522 68.868 -0.013 0.000 0.940 98 T HN 0.501 8.895 8.240 0.256 0.000 0.641 99 C N -0.965 118.387 119.300 0.088 0.000 4.154 99 C HA 0.485 4.983 4.460 0.063 0.000 0.359 99 C C 0.793 175.811 174.990 0.046 0.000 1.702 99 C CA -1.428 57.632 59.018 0.070 0.000 1.900 99 C CB 1.658 29.447 27.740 0.082 0.000 3.051 99 C HN 0.205 8.484 8.230 0.082 0.000 0.670 100 G N 3.086 111.912 108.800 0.043 0.000 2.273 100 G HA2 -0.389 3.591 3.960 0.034 0.000 0.280 100 G HA3 -0.389 3.587 3.960 0.028 0.000 0.280 100 G C -0.472 174.445 174.900 0.028 0.000 1.047 100 G CA 0.431 45.551 45.100 0.033 0.000 0.869 100 G HN 0.247 8.567 8.290 0.049 0.000 0.502 101 S N 0.564 116.281 115.700 0.029 0.000 2.422 101 S HA 0.191 4.669 4.470 0.013 0.000 0.298 101 S C -0.299 174.301 174.600 0.001 0.000 1.118 101 S CA -0.312 57.898 58.200 0.015 0.000 1.083 101 S CB 1.227 64.440 63.200 0.021 0.000 0.971 101 S HN -0.502 7.823 8.310 0.037 0.007 0.478 102 S N 3.460 119.157 115.700 -0.005 0.000 2.383 102 S HA -0.256 4.219 4.470 0.007 0.000 0.227 102 S C -0.129 174.434 174.600 -0.060 0.000 1.026 102 S CA 2.679 60.871 58.200 -0.013 0.000 0.981 102 S CB 0.741 63.938 63.200 -0.006 0.000 0.818 102 S HN 0.382 8.691 8.310 -0.001 0.000 0.472 103 D N 1.387 121.737 120.400 -0.084 0.000 2.488 103 D HA -0.137 4.388 4.640 -0.192 0.000 0.238 103 D C -1.476 174.676 176.300 -0.247 0.000 1.138 103 D CA 1.446 55.338 54.000 -0.180 0.000 0.873 103 D CB 0.385 41.085 40.800 -0.166 0.000 1.183 103 D HN -0.432 7.905 8.370 -0.055 0.000 0.458 104 L N 0.228 121.222 121.223 -0.382 0.000 2.393 104 L HA 0.248 4.458 4.340 -0.218 0.000 0.260 104 L C -1.811 174.742 176.870 -0.527 0.000 1.002 104 L CA -0.823 53.805 54.840 -0.353 0.000 0.818 104 L CB 4.869 46.740 42.059 -0.313 0.000 1.369 104 L HN 0.327 8.316 8.230 -0.401 0.000 0.412 105 Y N -0.997 119.248 120.300 -0.091 0.000 2.328 105 Y HA 0.150 4.664 4.550 -0.060 0.000 0.336 105 Y C -1.452 174.404 175.900 -0.073 0.000 0.960 105 Y CA -0.853 57.206 58.100 -0.068 0.000 1.134 105 Y CB 1.971 40.401 38.460 -0.050 0.000 1.166 105 Y HN 0.076 8.286 8.280 0.054 0.102 0.464 106 L N 3.525 124.774 121.223 0.044 0.000 2.289 106 L HA 0.370 4.708 4.340 -0.003 0.000 0.285 106 L C -1.771 175.115 176.870 0.027 0.000 1.049 106 L CA -1.277 53.559 54.840 -0.007 0.000 0.804 106 L CB 2.961 44.956 42.059 -0.107 0.000 1.195 106 L HN -0.166 8.082 8.230 0.029 0.000 0.428 107 V N 7.989 127.924 119.914 0.035 0.000 2.406 107 V HA 0.045 4.185 4.120 0.035 0.000 0.272 107 V C -0.731 175.376 176.094 0.022 0.000 1.043 107 V CA 0.119 62.440 62.300 0.036 0.000 0.915 107 V CB 0.279 32.132 31.823 0.050 0.000 0.988 107 V HN -0.177 8.040 8.190 0.045 0.000 0.466 108 T N 7.423 121.977 114.554 0.001 0.000 2.928 108 T HA 0.343 4.677 4.350 -0.026 0.000 0.284 108 T C 0.941 175.648 174.700 0.012 0.000 1.008 108 T CA -1.002 61.083 62.100 -0.026 0.000 1.057 108 T CB 1.849 70.655 68.868 -0.103 0.000 1.018 108 T HN -0.086 8.159 8.240 0.008 0.000 0.493 109 R N 4.719 125.235 120.500 0.027 0.000 2.200 109 R HA -0.314 4.049 4.340 0.038 0.000 0.234 109 R C 0.316 176.654 176.300 0.064 0.000 1.127 109 R CA 2.913 59.041 56.100 0.046 0.000 0.989 109 R CB -0.259 30.075 30.300 0.057 0.000 0.869 109 R HN 0.658 8.939 8.270 0.019 0.000 0.459 110 H N -1.879 117.163 119.070 -0.047 0.000 2.610 110 H HA -0.006 4.543 4.556 -0.012 0.000 0.302 110 H C -0.955 174.369 175.328 -0.006 0.000 1.063 110 H CA -0.831 55.202 56.048 -0.025 0.000 1.159 110 H CB -1.479 28.259 29.762 -0.039 0.000 1.427 110 H HN -0.786 7.503 8.280 0.097 0.048 0.553 111 A N -1.733 121.038 122.820 -0.082 0.000 2.791 111 A HA -0.374 3.917 4.320 -0.048 0.000 0.292 111 A C -1.920 175.641 177.584 -0.038 0.000 1.487 111 A CA 1.115 53.098 52.037 -0.089 0.000 0.760 111 A CB -1.971 16.931 19.000 -0.164 0.000 1.031 111 A HN -0.476 7.557 8.150 -0.026 0.101 0.503 112 D N -1.261 119.157 120.400 0.031 0.000 2.362 112 D HA 0.245 4.943 4.640 0.098 0.000 0.247 112 D C -1.448 174.905 176.300 0.088 0.000 1.050 112 D CA -0.231 53.831 54.000 0.104 0.000 0.839 112 D CB 2.730 43.664 40.800 0.224 0.000 1.283 112 D HN -0.675 7.701 8.370 0.026 0.009 0.477 113 V N 2.984 122.960 119.914 0.103 0.000 2.370 113 V HA 0.530 4.971 4.120 0.094 -0.265 0.283 113 V C -0.779 175.399 176.094 0.141 0.000 1.023 113 V CA -1.132 61.239 62.300 0.117 0.000 0.857 113 V CB 1.432 33.326 31.823 0.119 0.000 0.985 113 V HN 0.335 8.587 8.190 0.104 0.000 0.443 114 I N 7.335 127.969 120.570 0.106 0.000 2.330 114 I HA 0.421 4.646 4.170 0.091 0.000 0.289 114 I C -2.290 173.823 176.117 -0.007 0.000 1.001 114 I CA -4.943 56.400 61.300 0.073 0.000 1.193 114 I CB 0.249 38.294 38.000 0.075 0.000 1.345 114 I HN -0.259 7.995 8.210 0.073 0.000 0.461 115 P HA 0.162 4.476 4.420 -0.409 -0.139 0.266 115 P C -1.374 175.817 177.300 -0.181 0.000 1.215 115 P CA -0.526 62.452 63.100 -0.204 0.000 0.763 115 P CB -0.307 31.305 31.700 -0.147 0.000 0.806 116 V N 4.268 124.038 119.914 -0.239 0.000 2.448 116 V HA 0.387 4.571 4.120 -0.104 -0.127 0.295 116 V C -1.205 174.792 176.094 -0.161 0.000 1.025 116 V CA -1.738 60.468 62.300 -0.157 0.000 0.859 116 V CB 3.035 34.769 31.823 -0.149 0.000 0.988 116 V HN 0.685 8.666 8.190 -0.348 0.000 0.431 117 R N 7.308 127.752 120.500 -0.093 0.000 2.308 117 R HA 0.185 4.464 4.340 -0.101 0.000 0.305 117 R C -1.453 174.840 176.300 -0.012 0.000 1.053 117 R CA -1.885 54.175 56.100 -0.068 0.000 0.957 117 R CB 1.193 31.467 30.300 -0.042 0.000 1.022 117 R HN -0.038 8.192 8.270 -0.066 0.000 0.461 118 R N 5.905 126.404 120.500 -0.002 0.000 2.401 118 R HA -0.123 4.320 4.340 0.172 0.000 0.299 118 R C -0.368 175.985 176.300 0.088 0.000 1.064 118 R CA 1.370 57.525 56.100 0.092 0.000 1.000 118 R CB 0.557 30.908 30.300 0.085 0.000 0.973 118 R HN 0.447 8.554 8.270 -0.037 0.141 0.438 119 R N 4.654 125.222 120.500 0.112 0.000 2.629 119 R HA 0.252 4.621 4.340 0.048 0.000 0.386 119 R C -0.855 175.477 176.300 0.054 0.000 1.071 119 R CA -1.371 54.769 56.100 0.065 0.000 1.104 119 R CB -0.088 30.245 30.300 0.055 0.000 1.370 119 R HN 0.721 8.983 8.270 0.168 0.108 0.574 120 G N -0.372 108.470 108.800 0.070 0.000 2.315 120 G HA2 -0.019 3.951 3.960 0.016 0.000 0.294 120 G HA3 -0.019 3.938 3.960 -0.006 0.000 0.294 120 G C -2.133 172.777 174.900 0.017 0.000 1.300 120 G CA 0.301 45.414 45.100 0.022 0.000 0.843 120 G HN -0.759 7.538 8.290 0.117 0.064 0.527 121 D N -2.003 118.372 120.400 -0.041 0.000 2.144 121 D HA -0.060 4.584 4.640 0.007 0.000 0.199 121 D C 0.035 176.188 176.300 -0.246 0.000 0.984 121 D CA 2.160 56.120 54.000 -0.065 0.000 0.834 121 D CB 0.522 41.275 40.800 -0.079 0.000 0.955 121 D HN 0.181 8.522 8.370 -0.048 0.000 0.465 122 S N -6.651 108.795 115.700 -0.422 0.000 2.952 122 S HA 0.120 3.540 4.470 -1.840 -0.054 0.251 122 S C -1.455 172.651 174.600 -0.823 0.000 1.021 122 S CA -0.524 57.089 58.200 -0.979 0.000 1.067 122 S CB 1.002 63.873 63.200 -0.550 0.000 1.002 122 S HN -0.193 7.956 8.310 -0.267 0.000 0.574 123 R N 1.948 122.238 120.500 -0.351 0.000 2.599 123 R HA 0.552 4.872 4.340 -0.033 0.000 0.295 123 R C -1.448 174.987 176.300 0.225 0.000 0.963 123 R CA -0.974 55.106 56.100 -0.034 0.000 0.883 123 R CB 3.136 33.420 30.300 -0.027 0.000 1.171 123 R HN -0.445 7.573 8.270 -0.232 0.113 0.450 124 G N 2.978 111.948 108.800 0.284 0.000 2.680 124 G HA2 0.835 5.103 3.960 0.203 0.000 0.290 124 G HA3 0.835 4.961 3.960 0.277 0.000 0.290 124 G C -2.487 172.491 174.900 0.130 0.000 1.355 124 G CA -0.921 44.323 45.100 0.240 0.000 0.903 124 G HN 0.594 9.033 8.290 0.248 0.000 0.474 125 S N -1.561 114.182 115.700 0.072 0.000 2.566 125 S HA 0.268 4.772 4.470 0.056 0.000 0.298 125 S C -1.383 173.228 174.600 0.018 0.000 1.083 125 S CA -1.465 56.761 58.200 0.044 0.000 0.978 125 S CB 3.200 66.417 63.200 0.028 0.000 1.073 125 S HN 0.702 9.045 8.310 0.054 0.000 0.491 126 L N 1.942 123.175 121.223 0.017 0.000 2.257 126 L HA 0.206 4.537 4.340 -0.015 0.000 0.290 126 L C -0.259 176.606 176.870 -0.009 0.000 1.044 126 L CA -0.770 54.070 54.840 -0.000 0.000 0.810 126 L CB 1.296 43.363 42.059 0.013 0.000 1.193 126 L HN 0.679 8.818 8.230 0.027 0.107 0.425 127 L N 6.794 128.003 121.223 -0.022 0.000 2.093 127 L HA -0.176 4.153 4.340 -0.018 0.000 0.208 127 L C 0.573 177.430 176.870 -0.020 0.000 1.085 127 L CA 2.293 57.120 54.840 -0.022 0.000 0.755 127 L CB 0.403 42.443 42.059 -0.032 0.000 0.904 127 L HN 0.284 8.495 8.230 -0.032 0.000 0.435 128 S N -2.011 113.675 115.700 -0.023 0.000 2.438 128 S HA 0.269 4.720 4.470 -0.032 0.000 0.316 128 S C -2.390 172.190 174.600 -0.034 0.000 1.084 128 S CA -2.038 56.142 58.200 -0.034 0.000 1.107 128 S CB 1.308 64.480 63.200 -0.046 0.000 0.981 128 S HN -0.386 7.910 8.310 -0.022 0.000 0.466 129 P HA -0.003 4.562 4.420 -0.006 -0.148 0.270 129 P C -1.102 176.172 177.300 -0.044 0.000 1.242 129 P CA -0.191 62.896 63.100 -0.022 0.000 0.768 129 P CB 0.500 32.191 31.700 -0.016 0.000 0.820 130 R N 3.449 123.931 120.500 -0.030 0.000 2.892 130 R HA 0.607 4.877 4.340 -0.116 0.000 0.265 130 R C -2.150 174.160 176.300 0.017 0.000 1.025 130 R CA -3.212 52.850 56.100 -0.063 0.000 0.982 130 R CB 1.823 32.059 30.300 -0.106 0.000 1.185 130 R HN -0.230 8.042 8.270 0.002 0.000 0.484 131 P HA 0.397 5.063 4.420 0.044 -0.221 0.272 131 P C 1.224 178.594 177.300 0.117 0.000 1.223 131 P CA -0.731 62.406 63.100 0.061 0.000 0.784 131 P CB 0.890 32.621 31.700 0.052 0.000 0.923 132 V N -2.103 117.869 119.914 0.096 0.000 2.490 132 V HA -0.396 3.801 4.120 0.128 0.000 0.250 132 V C 1.158 177.324 176.094 0.119 0.000 1.061 132 V CA 3.680 66.046 62.300 0.110 0.000 1.064 132 V CB -1.047 30.825 31.823 0.082 0.000 0.670 132 V HN -0.022 8.211 8.190 0.072 0.000 0.461 133 S N -0.168 115.595 115.700 0.106 0.000 2.383 133 S HA -0.342 4.174 4.470 0.076 0.000 0.229 133 S C 1.507 176.175 174.600 0.113 0.000 1.030 133 S CA 2.989 61.245 58.200 0.094 0.000 1.002 133 S CB -0.341 62.906 63.200 0.077 0.000 0.829 133 S HN -0.077 8.268 8.310 0.093 0.021 0.467 134 Y N 1.443 121.751 120.300 0.014 0.000 2.165 134 Y HA -0.271 4.269 4.550 -0.017 0.000 0.286 134 Y C 1.018 176.932 175.900 0.022 0.000 1.155 134 Y CA 2.890 60.991 58.100 0.002 0.000 1.164 134 Y CB 0.171 38.626 38.460 -0.007 0.000 0.978 134 Y HN -0.721 7.610 8.280 0.255 0.102 0.513 135 L N -4.358 116.885 121.223 0.033 0.000 2.418 135 L HA -0.107 4.108 4.340 -0.207 0.000 0.218 135 L C -0.070 176.844 176.870 0.075 0.000 1.125 135 L CA 0.486 55.306 54.840 -0.033 0.000 0.835 135 L CB 0.189 42.290 42.059 0.071 0.000 0.953 135 L HN -0.818 7.424 8.230 0.176 0.093 0.454 136 K N -0.528 119.926 120.400 0.090 0.000 2.436 136 K HA -0.155 4.269 4.320 0.173 0.000 0.275 136 K C 0.911 177.576 176.600 0.108 0.000 0.999 136 K CA 1.074 57.434 56.287 0.122 0.000 0.980 136 K CB 0.171 32.723 32.500 0.087 0.000 0.919 136 K HN -0.647 7.495 8.250 0.077 0.154 0.484 137 G N 1.228 110.128 108.800 0.168 0.000 2.141 137 G HA2 -0.358 3.896 3.960 0.231 0.000 0.242 137 G HA3 -0.358 3.676 3.960 0.124 0.000 0.242 137 G C 0.276 175.297 174.900 0.201 0.000 0.982 137 G CA 0.574 45.782 45.100 0.179 0.000 0.662 137 G HN 0.711 9.118 8.290 0.196 0.000 0.527 138 S N -2.367 113.487 115.700 0.256 0.000 2.578 138 S HA 0.057 4.647 4.470 0.200 0.000 0.228 138 S C 0.055 174.950 174.600 0.493 0.000 1.022 138 S CA -0.647 57.718 58.200 0.275 0.000 0.967 138 S CB 1.554 64.824 63.200 0.117 0.000 0.914 138 S HN -0.572 7.874 8.310 0.298 0.043 0.515 139 S N 1.083 117.083 115.700 0.499 0.000 2.552 139 S HA -0.394 4.386 4.470 0.330 -0.112 0.289 139 S C 0.957 175.718 174.600 0.268 0.000 1.304 139 S CA 2.510 60.895 58.200 0.307 0.000 1.063 139 S CB 0.110 63.380 63.200 0.117 0.000 0.848 139 S HN -0.440 8.121 8.310 0.419 0.000 0.499 140 G N 5.972 114.903 108.800 0.219 0.000 2.258 140 G HA2 -0.391 3.681 3.960 0.187 0.000 0.233 140 G HA3 -0.391 3.900 3.960 0.327 -0.135 0.233 140 G C -0.204 174.867 174.900 0.285 0.000 1.006 140 G CA -0.120 45.130 45.100 0.251 0.000 0.620 140 G HN 0.509 8.913 8.290 0.191 0.000 0.511 141 G N 2.261 111.237 108.800 0.294 0.000 2.554 141 G HA2 0.087 4.172 3.960 0.208 0.000 0.238 141 G HA3 0.087 4.170 3.960 0.206 0.000 0.238 141 G C -2.673 172.349 174.900 0.203 0.000 1.259 141 G CA -1.178 44.058 45.100 0.227 0.000 0.843 141 G HN -0.322 8.075 8.290 0.338 0.096 0.582 142 P HA 0.573 5.233 4.420 0.138 -0.157 0.290 142 P C -1.544 175.804 177.300 0.080 0.000 1.275 142 P CA -1.503 61.672 63.100 0.126 0.000 0.841 142 P CB 1.835 33.608 31.700 0.121 0.000 1.042 143 L N 1.725 122.970 121.223 0.037 0.000 2.295 143 L HA 0.646 5.203 4.340 0.004 -0.215 0.285 143 L C -0.894 175.976 176.870 0.001 0.000 1.035 143 L CA -0.690 54.136 54.840 -0.024 0.000 0.806 143 L CB 1.799 43.753 42.059 -0.175 0.000 1.214 143 L HN 0.441 8.695 8.230 0.040 0.000 0.426 144 L N 2.965 124.221 121.223 0.055 0.000 2.341 144 L HA 0.803 5.389 4.340 0.061 -0.209 0.278 144 L C 0.092 177.046 176.870 0.140 0.000 1.005 144 L CA -1.510 53.377 54.840 0.078 0.000 0.818 144 L CB 3.119 45.217 42.059 0.065 0.000 1.259 144 L HN 0.409 8.693 8.230 0.090 0.000 0.418 145 C N 1.849 121.203 119.300 0.091 0.000 2.656 145 C HA 0.509 5.033 4.460 0.106 0.000 0.391 145 C C 0.792 175.876 174.990 0.156 0.000 1.300 145 C CA -2.397 56.688 59.018 0.111 0.000 2.302 145 C CB -0.593 27.179 27.740 0.054 0.000 2.655 145 C HN 0.538 8.809 8.230 0.069 0.000 0.656 146 P HA -0.277 4.211 4.420 0.113 0.000 0.218 146 P C -0.010 177.272 177.300 -0.031 0.000 1.146 146 P CA 1.995 65.193 63.100 0.163 0.000 0.813 146 P CB -0.160 31.669 31.700 0.214 0.000 0.778 147 S N -1.711 113.948 115.700 -0.069 0.000 2.382 147 S HA -0.166 4.223 4.470 -0.135 0.000 0.228 147 S C 0.812 175.181 174.600 -0.386 0.000 1.027 147 S CA 1.117 59.197 58.200 -0.199 0.000 0.991 147 S CB 0.528 63.617 63.200 -0.185 0.000 0.823 147 S HN 0.239 8.504 8.310 -0.018 0.034 0.469 148 G N -0.173 108.389 108.800 -0.396 0.000 2.245 148 G HA2 -0.204 3.649 3.960 -0.179 0.000 0.116 148 G HA3 -0.204 3.550 3.960 -0.343 0.000 0.116 148 G C -1.691 173.010 174.900 -0.332 0.000 1.054 148 G CA -0.483 44.411 45.100 -0.344 0.000 0.728 148 G HN -0.468 7.578 8.290 -0.256 0.091 0.483 149 H N -0.804 118.279 119.070 0.022 0.000 2.768 149 H HA 0.250 4.818 4.556 0.020 0.000 0.371 149 H C -1.591 173.750 175.328 0.022 0.000 1.151 149 H CA -2.043 54.017 56.048 0.021 0.000 1.165 149 H CB 3.381 33.154 29.762 0.018 0.000 1.722 149 H HN -0.874 7.340 8.280 -0.111 0.000 0.543 150 A N 1.409 124.324 122.820 0.158 0.000 2.425 150 A HA 0.270 4.790 4.320 0.075 -0.155 0.249 150 A C -0.692 176.930 177.584 0.063 0.000 1.084 150 A CA 0.294 52.383 52.037 0.087 0.000 0.781 150 A CB 0.982 20.027 19.000 0.075 0.000 1.019 150 A HN 0.598 8.848 8.150 0.166 0.000 0.490 151 V N -6.180 113.750 119.914 0.027 0.000 3.572 151 V HA 0.281 4.427 4.120 0.043 0.000 0.260 151 V C -0.856 175.272 176.094 0.057 0.000 1.324 151 V CA -0.982 61.327 62.300 0.015 0.000 1.068 151 V CB 1.252 33.035 31.823 -0.066 0.000 0.837 151 V HN 0.813 8.913 8.190 0.012 0.097 0.450 152 G N -1.470 107.359 108.800 0.049 0.000 2.323 152 G HA2 0.275 4.317 3.960 0.107 0.000 0.291 152 G HA3 0.275 4.527 3.960 0.399 -0.053 0.291 152 G C -3.496 171.496 174.900 0.153 0.000 1.278 152 G CA 0.653 45.855 45.100 0.169 0.000 0.860 152 G HN -0.916 7.384 8.290 0.016 0.000 0.504 153 I N -1.284 119.423 120.570 0.228 0.000 2.545 153 I HA 0.739 5.215 4.170 0.208 -0.181 0.292 153 I C -1.334 174.978 176.117 0.324 0.000 1.040 153 I CA -1.646 59.789 61.300 0.226 0.000 1.068 153 I CB 4.571 42.672 38.000 0.168 0.000 1.251 153 I HN -0.017 8.355 8.210 0.269 0.000 0.424 154 F N 6.538 126.583 119.950 0.159 0.000 2.529 154 F HA 0.024 4.692 4.527 0.234 0.000 0.365 154 F C -1.162 174.731 175.800 0.156 0.000 1.102 154 F CA 0.787 58.892 58.000 0.174 0.000 1.271 154 F CB 1.688 40.765 39.000 0.129 0.000 1.120 154 F HN 0.085 8.632 8.300 0.412 0.000 0.579 155 R N 6.975 127.177 120.500 -0.497 0.000 2.144 155 R HA 0.302 4.488 4.340 -0.256 0.000 0.195 155 R C -1.280 174.641 176.300 -0.631 0.000 1.077 155 R CA -0.328 55.532 56.100 -0.400 0.000 1.120 155 R CB 3.666 33.880 30.300 -0.143 0.000 1.060 155 R HN 0.483 8.560 8.270 -0.322 0.000 0.520 156 A N -3.249 119.130 122.820 -0.735 0.000 2.609 156 A HA 0.326 4.351 4.320 -0.491 0.000 0.291 156 A C -3.182 174.380 177.584 -0.036 0.000 1.096 156 A CA -0.622 51.152 52.037 -0.437 0.000 0.684 156 A CB 2.705 21.601 19.000 -0.175 0.000 1.282 156 A HN -0.715 7.103 8.150 -0.553 0.000 0.412 157 A N -0.251 122.700 122.820 0.218 0.000 2.320 157 A HA 0.312 4.908 4.320 0.459 0.000 0.334 157 A C -1.069 176.615 177.584 0.166 0.000 1.147 157 A CA -1.425 50.825 52.037 0.355 0.000 0.820 157 A CB 2.155 21.402 19.000 0.411 0.000 1.218 157 A HN 0.081 8.304 8.150 0.123 0.000 0.482 158 V N 2.099 122.099 119.914 0.143 0.000 2.347 158 V HA 0.380 4.539 4.120 0.065 0.000 0.280 158 V C -1.481 174.656 176.094 0.072 0.000 1.021 158 V CA -0.949 61.401 62.300 0.084 0.000 0.847 158 V CB 0.423 32.289 31.823 0.073 0.000 0.990 158 V HN 0.650 8.941 8.190 0.168 0.000 0.444 159 C N 4.975 124.308 119.300 0.056 0.000 2.889 159 C HA 0.864 5.471 4.460 0.046 -0.119 0.307 159 C C 0.421 175.430 174.990 0.031 0.000 1.251 159 C CA -3.042 56.004 59.018 0.046 0.000 1.593 159 C CB 3.576 31.348 27.740 0.053 0.000 2.104 159 C HN 0.496 8.756 8.230 0.049 0.000 0.476 160 T N -0.406 114.163 114.554 0.026 0.000 2.988 160 T HA 0.012 4.373 4.350 0.017 0.000 0.240 160 T C 0.624 175.334 174.700 0.016 0.000 1.014 160 T CA 0.623 62.734 62.100 0.018 0.000 1.155 160 T CB 0.744 69.622 68.868 0.015 0.000 0.872 160 T HN 0.323 8.579 8.240 0.027 0.000 0.440 161 R N 1.532 122.042 120.500 0.017 0.000 2.638 161 R HA 0.278 4.627 4.340 0.015 0.000 0.261 161 R C -0.795 175.516 176.300 0.018 0.000 1.515 161 R CA -0.227 55.882 56.100 0.015 0.000 1.623 161 R CB -0.216 30.090 30.300 0.011 0.000 1.347 161 R HN 0.001 8.282 8.270 0.019 0.000 0.705 162 G N -1.105 107.710 108.800 0.024 0.000 2.195 162 G HA2 -0.395 3.585 3.960 0.033 0.000 0.246 162 G HA3 -0.395 3.580 3.960 0.024 0.000 0.246 162 G C -1.479 173.440 174.900 0.033 0.000 0.984 162 G CA 0.287 45.404 45.100 0.029 0.000 0.633 162 G HN 0.388 8.693 8.290 0.025 0.000 0.525 163 V N 1.080 121.011 119.914 0.029 0.000 2.448 163 V HA 0.242 4.520 4.120 0.031 -0.139 0.295 163 V C -1.871 174.246 176.094 0.039 0.000 1.025 163 V CA -1.614 60.703 62.300 0.029 0.000 0.859 163 V CB 1.328 33.161 31.823 0.016 0.000 0.988 163 V HN -0.583 7.544 8.190 0.026 0.079 0.431 164 A N 7.586 130.437 122.820 0.051 0.000 2.274 164 A HA 0.587 5.140 4.320 0.062 -0.196 0.309 164 A C -1.170 176.443 177.584 0.048 0.000 1.226 164 A CA -1.323 50.751 52.037 0.063 0.000 0.853 164 A CB 1.763 20.818 19.000 0.092 0.000 1.146 164 A HN 0.555 8.738 8.150 0.054 0.000 0.518 165 K N 1.610 122.037 120.400 0.045 0.000 2.367 165 K HA 0.210 4.545 4.320 0.025 0.000 0.195 165 K C -0.873 175.753 176.600 0.042 0.000 1.060 165 K CA 0.694 57.001 56.287 0.034 0.000 1.022 165 K CB 1.899 34.415 32.500 0.026 0.000 0.894 165 K HN -0.013 8.266 8.250 0.050 0.000 0.540 166 A N -3.520 119.338 122.820 0.063 0.000 2.587 166 A HA 0.422 4.870 4.320 0.070 -0.086 0.293 166 A C -3.228 174.434 177.584 0.130 0.000 1.087 166 A CA -0.909 51.176 52.037 0.081 0.000 0.692 166 A CB 3.103 22.145 19.000 0.070 0.000 1.291 166 A HN -0.661 7.530 8.150 0.069 0.000 0.407 167 V N -5.772 114.247 119.914 0.175 0.000 3.102 167 V HA 0.661 4.986 4.120 0.341 0.000 0.312 167 V C -2.185 174.112 176.094 0.338 0.000 1.135 167 V CA -2.267 60.221 62.300 0.313 0.000 1.022 167 V CB 3.786 35.784 31.823 0.292 0.000 1.056 167 V HN -0.054 8.121 8.190 0.156 0.108 0.436 168 D N 0.753 121.372 120.400 0.364 0.000 2.362 168 D HA 0.616 5.458 4.640 0.139 -0.120 0.247 168 D C -1.712 174.761 176.300 0.288 0.000 1.050 168 D CA -1.360 52.759 54.000 0.199 0.000 0.839 168 D CB 4.229 45.056 40.800 0.045 0.000 1.283 168 D HN -0.009 8.624 8.370 0.439 0.000 0.477 169 F N -0.403 119.609 119.950 0.104 0.000 2.626 169 F HA 0.804 5.484 4.527 0.083 -0.104 0.311 169 F C -2.617 173.199 175.800 0.026 0.000 1.088 169 F CA -2.196 55.860 58.000 0.094 0.000 0.949 169 F CB 2.968 42.059 39.000 0.150 0.000 1.322 169 F HN 0.167 8.212 8.300 -0.424 0.000 0.461 170 V N 1.164 121.131 119.914 0.088 0.000 2.432 170 V HA 0.359 4.370 4.120 -0.180 0.000 0.275 170 V C -1.124 175.020 176.094 0.083 0.000 1.043 170 V CA -2.580 59.694 62.300 -0.043 0.000 0.925 170 V CB 0.956 32.753 31.823 -0.044 0.000 0.985 170 V HN 0.271 8.583 8.190 0.202 0.000 0.466 171 P HA 0.226 5.008 4.420 0.278 -0.195 0.272 171 P C 0.817 178.096 177.300 -0.034 0.000 1.230 171 P CA -1.093 62.063 63.100 0.093 0.000 0.788 171 P CB 0.974 32.694 31.700 0.034 0.000 0.949 172 V N 0.076 119.965 119.914 -0.041 0.000 2.759 172 V HA -0.358 3.611 4.120 -0.252 0.000 0.256 172 V C 1.820 177.805 176.094 -0.181 0.000 1.080 172 V CA 3.267 65.473 62.300 -0.156 0.000 1.101 172 V CB -0.796 30.967 31.823 -0.101 0.000 0.698 172 V HN -0.242 7.962 8.190 0.023 0.000 0.477 173 E N -1.316 118.816 120.200 -0.114 0.000 2.118 173 E HA -0.354 3.934 4.350 -0.104 0.000 0.195 173 E C 1.790 178.303 176.600 -0.145 0.000 0.992 173 E CA 2.790 59.125 56.400 -0.109 0.000 0.804 173 E CB -0.686 28.973 29.700 -0.069 0.000 0.741 173 E HN 0.324 8.610 8.360 -0.070 0.033 0.458 174 S N -1.270 114.333 115.700 -0.161 0.000 2.399 174 S HA -0.257 4.133 4.470 -0.134 0.000 0.231 174 S C 1.716 176.166 174.600 -0.250 0.000 1.022 174 S CA 3.295 61.390 58.200 -0.174 0.000 0.983 174 S CB -0.549 62.551 63.200 -0.166 0.000 0.803 174 S HN -0.557 7.654 8.310 -0.146 0.011 0.480 175 M N 1.723 121.085 119.600 -0.397 0.000 2.117 175 M HA -0.370 3.674 4.480 -0.728 0.000 0.262 175 M C 1.772 177.862 176.300 -0.350 0.000 1.065 175 M CA 4.143 59.062 55.300 -0.634 0.000 1.114 175 M CB -0.337 31.648 32.600 -1.025 0.000 1.361 175 M HN -0.635 7.308 8.290 -0.385 0.116 0.408 176 E N -0.764 119.293 120.200 -0.239 0.000 2.077 176 E HA -0.410 3.872 4.350 -0.113 0.000 0.193 176 E C 2.098 178.641 176.600 -0.095 0.000 0.989 176 E CA 3.436 59.757 56.400 -0.132 0.000 0.800 176 E CB -0.078 29.561 29.700 -0.102 0.000 0.746 176 E HN -0.292 7.920 8.360 -0.246 0.000 0.452 177 T N -1.989 112.506 114.554 -0.098 0.000 2.857 177 T HA -0.213 4.111 4.350 -0.044 0.000 0.266 177 T C 2.171 176.842 174.700 -0.047 0.000 1.048 177 T CA 4.166 66.229 62.100 -0.062 0.000 1.139 177 T CB -0.669 68.159 68.868 -0.066 0.000 0.874 177 T HN -0.577 7.590 8.240 -0.122 0.000 0.455 178 T N 5.384 119.897 114.554 -0.069 0.000 2.674 178 T HA -0.363 3.988 4.350 0.002 0.000 0.265 178 T C 1.588 176.297 174.700 0.016 0.000 1.039 178 T CA 5.063 67.152 62.100 -0.018 0.000 1.150 178 T CB -0.555 68.299 68.868 -0.025 0.000 0.864 178 T HN -0.171 8.000 8.240 -0.115 0.000 0.427 179 M N 1.725 121.298 119.600 -0.046 0.000 2.175 179 M HA -0.290 4.305 4.480 0.025 -0.101 0.264 179 M C 1.486 177.823 176.300 0.061 0.000 1.063 179 M CA 3.499 58.779 55.300 -0.033 0.000 1.119 179 M CB 0.164 32.672 32.600 -0.153 0.000 1.377 179 M HN -0.384 7.852 8.290 -0.091 0.000 0.415 180 R N -1.321 119.190 120.500 0.020 0.000 2.096 180 R HA -0.292 4.072 4.340 0.039 0.000 0.235 180 R C 1.765 178.088 176.300 0.037 0.000 1.127 180 R CA 2.745 58.862 56.100 0.028 0.000 0.968 180 R CB 0.056 30.357 30.300 0.002 0.000 0.861 180 R HN -0.336 7.926 8.270 -0.014 0.000 0.440 181 A N -1.256 121.583 122.820 0.032 0.000 1.902 181 A HA -0.101 4.232 4.320 0.022 0.000 0.217 181 A C -0.002 177.614 177.584 0.053 0.000 1.181 181 A CA 1.960 54.017 52.037 0.033 0.000 0.623 181 A CB 0.499 19.514 19.000 0.025 0.000 0.818 181 A HN 0.087 8.145 8.150 0.021 0.105 0.443 182 S N -4.970 110.783 115.700 0.089 0.000 2.547 182 S HA 0.099 4.615 4.470 0.077 0.000 0.270 182 S C -1.049 173.660 174.600 0.181 0.000 1.150 182 S CA -0.088 58.173 58.200 0.102 0.000 0.850 182 S CB 1.974 65.221 63.200 0.079 0.000 1.118 182 S HN -0.638 7.734 8.310 0.105 0.000 0.461 183 K N 3.371 123.853 120.400 0.138 0.000 2.498 183 K HA 0.109 4.668 4.320 0.398 0.000 0.207 183 K C -0.430 176.140 176.600 -0.049 0.000 1.033 183 K CA -0.486 55.890 56.287 0.148 0.000 1.138 183 K CB 0.126 32.685 32.500 0.099 0.000 0.860 183 K HN 0.185 8.486 8.250 0.084 0.000 0.490 184 K N -1.973 118.417 120.400 -0.017 0.000 3.035 184 K HA -0.372 3.932 4.320 -0.027 0.000 0.262 184 K C -1.437 175.118 176.600 -0.076 0.000 1.024 184 K CA 0.745 56.989 56.287 -0.072 0.000 0.748 184 K CB -1.051 31.338 32.500 -0.185 0.000 1.247 184 K HN 0.044 8.253 8.250 0.052 0.072 0.482 185 K N -0.328 120.049 120.400 -0.039 0.000 2.211 185 K HA 0.056 4.348 4.320 -0.048 0.000 0.275 185 K C 0.275 176.864 176.600 -0.018 0.000 1.024 185 K CA -0.522 55.746 56.287 -0.033 0.000 0.887 185 K CB 0.560 33.049 32.500 -0.018 0.000 1.084 185 K HN -0.455 7.775 8.250 -0.017 0.010 0.463 186 K N 0.000 120.388 120.400 -0.019 0.000 2.780 186 K HA 0.000 4.314 4.320 -0.009 0.000 0.191 186 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 186 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 186 K HN 0.000 8.235 8.250 -0.026 0.000 0.543