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 1tmw_4_A DATA FIRST_RESID 2 DATA SEQUENCE ATKIDKEACR AAYNLVRDDG SAVIWVTFKY DGSTIVPGEQ GAEYQHFIQQ DATA SEQUENCE CTDDVRLFAF VRFTTGDAMS KRSKFALITW IGENVSGLQR AKTGTDKTLV DATA SEQUENCE KEVVQNFAKE FVISDRKELE ENFIKSELKK AGGANYDAQT E 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 2 A HA 0.000 4.303 4.320 -0.028 0.000 0.244 2 A C 0.000 177.550 177.584 -0.057 0.000 1.274 2 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 2 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 3 T N -2.046 112.466 114.554 -0.071 0.000 2.824 3 T HA 0.257 4.533 4.350 -0.124 0.000 0.282 3 T C -0.770 173.885 174.700 -0.074 0.000 0.993 3 T CA -1.380 60.656 62.100 -0.106 0.000 0.967 3 T CB 1.682 70.463 68.868 -0.146 0.000 0.960 3 T HN -0.466 7.739 8.240 -0.058 0.000 0.441 4 K N 4.118 124.481 120.400 -0.062 0.000 2.259 4 K HA 0.420 4.718 4.320 -0.037 0.000 0.249 4 K C -2.100 174.483 176.600 -0.029 0.000 0.942 4 K CA -1.406 54.860 56.287 -0.036 0.000 0.816 4 K CB 3.737 36.228 32.500 -0.015 0.000 1.155 4 K HN 0.152 8.360 8.250 -0.069 0.000 0.428 5 I N 2.350 122.906 120.570 -0.023 0.000 2.533 5 I HA 0.151 4.323 4.170 0.003 0.000 0.290 5 I C -2.092 174.026 176.117 0.001 0.000 1.056 5 I CA -1.563 59.731 61.300 -0.011 0.000 1.057 5 I CB 3.472 41.453 38.000 -0.032 0.000 1.240 5 I HN 0.325 8.521 8.210 -0.024 0.000 0.423 6 D N 10.277 130.687 120.400 0.017 0.000 2.352 6 D HA 0.161 4.805 4.640 0.006 0.000 0.245 6 D C 0.068 176.377 176.300 0.015 0.000 1.224 6 D CA 0.240 54.248 54.000 0.014 0.000 0.879 6 D CB 0.058 40.868 40.800 0.017 0.000 1.057 6 D HN 0.026 8.414 8.370 0.030 0.000 0.491 7 K N 5.518 125.918 120.400 0.001 0.000 2.057 7 K HA -0.436 3.880 4.320 -0.008 0.000 0.207 7 K C 1.543 178.142 176.600 -0.001 0.000 1.049 7 K CA 4.332 60.615 56.287 -0.007 0.000 0.931 7 K CB 0.047 32.536 32.500 -0.019 0.000 0.714 7 K HN 0.104 8.352 8.250 -0.004 0.000 0.440 8 E N -0.668 119.532 120.200 0.000 0.000 2.077 8 E HA -0.340 4.010 4.350 -0.001 0.000 0.193 8 E C 1.620 178.225 176.600 0.009 0.000 0.989 8 E CA 3.261 59.662 56.400 0.002 0.000 0.800 8 E CB -0.787 28.913 29.700 -0.000 0.000 0.746 8 E HN 0.211 8.570 8.360 -0.001 0.000 0.452 9 A N -0.584 122.243 122.820 0.011 0.000 1.845 9 A HA -0.210 4.107 4.320 -0.005 0.000 0.215 9 A C 1.747 179.347 177.584 0.027 0.000 1.195 9 A CA 3.048 55.088 52.037 0.005 0.000 0.616 9 A CB -1.039 17.960 19.000 -0.001 0.000 0.832 9 A HN -0.221 7.935 8.150 0.010 0.000 0.443 10 C N -1.464 117.881 119.300 0.075 0.000 2.401 10 C HA -0.498 4.134 4.460 0.286 0.000 0.276 10 C C 1.569 176.644 174.990 0.142 0.000 1.233 10 C CA 5.323 64.451 59.018 0.183 0.000 1.753 10 C CB -0.106 27.738 27.740 0.174 0.000 2.029 10 C HN 0.047 8.315 8.230 0.063 0.000 0.478 11 R N -0.445 120.092 120.500 0.062 0.000 2.073 11 R HA -0.391 3.961 4.340 0.021 0.000 0.234 11 R C 1.328 177.682 176.300 0.090 0.000 1.134 11 R CA 3.119 59.244 56.100 0.043 0.000 0.952 11 R CB -0.536 29.760 30.300 -0.006 0.000 0.850 11 R HN 0.060 8.347 8.270 0.038 0.006 0.433 12 A N -1.440 121.415 122.820 0.057 0.000 1.873 12 A HA -0.317 4.030 4.320 0.045 0.000 0.218 12 A C 1.999 179.619 177.584 0.059 0.000 1.193 12 A CA 3.049 55.113 52.037 0.045 0.000 0.629 12 A CB -1.039 17.968 19.000 0.013 0.000 0.826 12 A HN -0.029 8.072 8.150 0.039 0.073 0.447 13 A N -1.147 121.707 122.820 0.056 0.000 1.865 13 A HA -0.401 3.919 4.320 0.000 0.000 0.217 13 A C 1.400 179.061 177.584 0.128 0.000 1.191 13 A CA 3.210 55.277 52.037 0.050 0.000 0.623 13 A CB -0.578 18.414 19.000 -0.013 0.000 0.826 13 A HN -0.301 7.877 8.150 0.046 0.000 0.444 14 Y N -0.540 119.797 120.300 0.061 0.000 2.165 14 Y HA -0.502 4.092 4.550 0.073 0.000 0.286 14 Y C 2.047 177.982 175.900 0.058 0.000 1.155 14 Y CA 3.896 62.024 58.100 0.046 0.000 1.164 14 Y CB 0.007 38.452 38.460 -0.024 0.000 0.978 14 Y HN -0.182 8.273 8.280 0.292 0.000 0.513 15 N N -1.189 117.681 118.700 0.283 0.000 2.223 15 N HA -0.310 4.585 4.740 0.258 0.000 0.185 15 N C 2.436 177.999 175.510 0.088 0.000 1.016 15 N CA 2.990 56.153 53.050 0.189 0.000 0.863 15 N CB -0.438 38.125 38.487 0.126 0.000 0.983 15 N HN 0.206 8.637 8.380 0.258 0.104 0.429 16 L N 0.357 121.612 121.223 0.053 0.000 2.044 16 L HA -0.185 4.161 4.340 0.010 0.000 0.205 16 L C 1.475 178.340 176.870 -0.009 0.000 1.075 16 L CA 2.971 57.817 54.840 0.010 0.000 0.747 16 L CB -0.441 41.610 42.059 -0.013 0.000 0.903 16 L HN -0.322 7.831 8.230 0.068 0.117 0.435 17 V N -2.719 117.185 119.914 -0.016 0.000 2.427 17 V HA -0.485 3.612 4.120 -0.038 0.000 0.248 17 V C 2.703 178.777 176.094 -0.034 0.000 1.051 17 V CA 3.659 65.941 62.300 -0.030 0.000 1.048 17 V CB -0.209 31.613 31.823 -0.001 0.000 0.666 17 V HN -0.196 7.993 8.190 -0.002 0.000 0.456 18 R N -1.943 118.529 120.500 -0.047 0.000 2.189 18 R HA -0.261 4.087 4.340 0.014 0.000 0.223 18 R C 1.016 177.337 176.300 0.036 0.000 1.092 18 R CA 2.530 58.635 56.100 0.008 0.000 0.989 18 R CB -0.549 29.794 30.300 0.072 0.000 0.876 18 R HN -0.059 8.171 8.270 -0.067 0.000 0.457 19 D N 1.117 121.533 120.400 0.026 0.000 2.662 19 D HA -0.058 4.602 4.640 0.033 0.000 0.228 19 D C -0.903 175.399 176.300 0.002 0.000 1.093 19 D CA 0.933 54.945 54.000 0.021 0.000 1.075 19 D CB -0.880 39.930 40.800 0.018 0.000 1.122 19 D HN -0.560 7.682 8.370 0.020 0.140 0.475 20 D N -0.010 120.391 120.400 0.002 0.000 3.018 20 D HA -0.414 4.218 4.640 -0.014 0.000 0.224 20 D C -0.347 175.937 176.300 -0.027 0.000 1.185 20 D CA 1.540 55.532 54.000 -0.012 0.000 0.858 20 D CB -0.139 40.655 40.800 -0.009 0.000 1.112 20 D HN 0.369 8.690 8.370 0.013 0.057 0.415 21 G N -2.681 106.099 108.800 -0.032 0.000 2.363 21 G HA2 -0.469 3.539 3.960 -0.051 0.000 0.286 21 G HA3 -0.469 3.457 3.960 -0.057 0.000 0.286 21 G C -0.305 174.564 174.900 -0.052 0.000 0.975 21 G CA 0.469 45.540 45.100 -0.049 0.000 1.309 21 G HN -0.405 7.813 8.290 -0.023 0.058 0.491 22 S N 2.818 118.489 115.700 -0.047 0.000 2.898 22 S HA -0.315 4.131 4.470 -0.041 0.000 0.324 22 S C 0.462 175.022 174.600 -0.066 0.000 1.171 22 S CA 0.711 58.883 58.200 -0.047 0.000 1.288 22 S CB -0.720 62.457 63.200 -0.038 0.000 1.490 22 S HN -0.079 8.207 8.310 -0.040 0.000 0.570 23 A N 4.249 127.029 122.820 -0.068 0.000 2.826 23 A HA -0.249 4.028 4.320 -0.073 0.000 0.274 23 A C -2.141 175.368 177.584 -0.125 0.000 1.443 23 A CA 1.157 53.145 52.037 -0.082 0.000 0.833 23 A CB -1.144 17.813 19.000 -0.072 0.000 1.023 23 A HN 0.083 8.182 8.150 -0.058 0.017 0.600 24 V N -3.807 116.026 119.914 -0.135 0.000 2.567 24 V HA 0.164 3.998 4.120 -0.285 0.115 0.298 24 V C -1.881 174.118 176.094 -0.160 0.000 1.047 24 V CA -1.018 61.159 62.300 -0.204 0.000 0.880 24 V CB 2.004 33.705 31.823 -0.204 0.000 1.009 24 V HN -1.043 6.940 8.190 -0.104 0.144 0.429 25 I N 0.280 120.747 120.570 -0.173 0.000 3.790 25 I HA 0.284 4.404 4.170 -0.083 0.000 0.305 25 I C -1.384 174.754 176.117 0.036 0.000 1.253 25 I CA 0.759 62.013 61.300 -0.078 0.000 1.355 25 I CB 1.739 39.700 38.000 -0.064 0.000 1.137 25 I HN -0.348 7.598 8.210 -0.260 0.108 0.435 26 W N -2.956 118.354 121.300 0.018 0.000 2.882 26 W HA 1.104 6.007 4.660 0.082 -0.194 0.345 26 W C -2.650 173.930 176.519 0.101 0.000 1.125 26 W CA -2.668 54.717 57.345 0.067 0.000 1.167 26 W CB 4.143 33.661 29.460 0.096 0.000 1.431 26 W HN -0.502 7.448 8.180 -0.384 0.000 0.543 27 V N 0.269 120.539 119.914 0.594 0.000 3.049 27 V HA 0.961 5.408 4.120 0.111 -0.261 0.309 27 V C -1.466 175.031 176.094 0.671 0.000 1.148 27 V CA -3.388 59.166 62.300 0.423 0.000 0.990 27 V CB 3.926 35.872 31.823 0.205 0.000 1.039 27 V HN 0.635 9.237 8.190 0.688 0.000 0.430 28 T N 6.911 121.770 114.554 0.508 0.000 2.902 28 T HA 0.412 5.197 4.350 0.725 0.000 0.280 28 T C -0.476 174.323 174.700 0.166 0.000 0.992 28 T CA -1.145 61.268 62.100 0.521 0.000 1.015 28 T CB 0.947 70.104 68.868 0.482 0.000 1.044 28 T HN 0.260 8.606 8.240 0.334 0.094 0.520 29 F N 1.687 121.855 119.950 0.364 0.000 2.941 29 F HA 0.206 4.978 4.527 0.193 -0.129 0.359 29 F C -2.208 173.772 175.800 0.300 0.000 1.231 29 F CA -0.178 57.986 58.000 0.274 0.000 1.089 29 F CB 2.626 41.781 39.000 0.258 0.000 1.407 29 F HN -0.004 8.678 8.300 0.637 0.000 0.538 30 K N 1.160 121.728 120.400 0.281 0.000 2.443 30 K HA 0.520 5.039 4.320 0.332 0.000 0.251 30 K C -2.733 173.962 176.600 0.158 0.000 0.972 30 K CA -2.118 54.294 56.287 0.210 0.000 0.833 30 K CB 3.870 36.421 32.500 0.085 0.000 1.317 30 K HN 0.189 8.533 8.250 0.156 0.000 0.441 31 Y N -1.538 118.832 120.300 0.118 0.000 2.364 31 Y HA 0.784 5.501 4.550 0.047 -0.138 0.340 31 Y C -1.365 174.571 175.900 0.060 0.000 0.975 31 Y CA -2.642 55.498 58.100 0.067 0.000 1.089 31 Y CB 1.981 40.472 38.460 0.052 0.000 1.192 31 Y HN 0.115 8.205 8.280 -0.317 0.000 0.454 32 D N 5.280 125.763 120.400 0.138 0.000 2.411 32 D HA 0.068 4.712 4.640 0.007 0.000 0.225 32 D C 0.672 177.058 176.300 0.144 0.000 1.156 32 D CA -0.496 53.550 54.000 0.077 0.000 0.874 32 D CB 0.533 41.360 40.800 0.044 0.000 1.034 32 D HN -0.025 8.440 8.370 0.158 0.000 0.502 33 G N 7.673 116.576 108.800 0.172 0.000 5.229 33 G HA2 -0.342 3.709 3.960 0.152 0.000 0.250 33 G HA3 -0.342 3.686 3.960 0.114 0.000 0.250 33 G C -0.068 174.971 174.900 0.232 0.000 1.380 33 G CA 1.133 46.337 45.100 0.173 0.000 0.933 33 G HN 0.180 8.545 8.290 0.125 0.000 0.731 34 S N 2.322 118.125 115.700 0.171 0.000 2.968 34 S HA 0.269 4.758 4.470 0.032 0.000 0.243 34 S C -2.164 172.469 174.600 0.054 0.000 0.799 34 S CA 0.145 58.391 58.200 0.077 0.000 1.101 34 S CB 1.703 64.918 63.200 0.026 0.000 1.313 34 S HN 0.006 8.359 8.310 0.146 0.044 0.521 35 T N 1.669 116.298 114.554 0.126 0.000 3.031 35 T HA 0.392 4.990 4.350 0.043 -0.222 0.305 35 T C -1.789 172.997 174.700 0.144 0.000 0.985 35 T CA -0.832 61.321 62.100 0.089 0.000 1.008 35 T CB 1.008 69.914 68.868 0.063 0.000 1.005 35 T HN -0.879 7.492 8.240 0.217 0.000 0.444 36 I N 9.179 129.812 120.570 0.105 0.000 2.496 36 I HA -0.091 4.345 4.170 0.227 -0.129 0.285 36 I C -1.877 174.300 176.117 0.100 0.000 1.080 36 I CA 0.872 62.251 61.300 0.131 0.000 1.404 36 I CB 0.412 38.438 38.000 0.044 0.000 1.403 36 I HN 0.993 9.117 8.210 0.046 0.114 0.539 37 V N 6.087 126.059 119.914 0.098 0.000 2.891 37 V HA 0.528 4.663 4.120 0.026 0.000 0.304 37 V C -2.728 173.312 176.094 -0.091 0.000 1.171 37 V CA -3.588 58.724 62.300 0.020 0.000 0.943 37 V CB 5.206 37.033 31.823 0.008 0.000 1.037 37 V HN 0.985 9.138 8.190 0.129 0.114 0.427 38 P HA 0.247 4.074 4.420 -1.302 -0.188 0.269 38 P C -1.198 175.914 177.300 -0.313 0.000 1.217 38 P CA -0.294 62.380 63.100 -0.711 0.000 0.783 38 P CB 0.360 31.624 31.700 -0.727 0.000 0.898 39 G N -0.198 108.457 108.800 -0.241 0.000 3.257 39 G HA2 0.064 3.996 3.960 -0.047 0.000 0.205 39 G HA3 0.064 4.056 3.960 0.054 0.000 0.205 39 G C -1.328 173.580 174.900 0.013 0.000 1.234 39 G CA -0.929 44.149 45.100 -0.036 0.000 0.918 39 G HN 0.200 8.146 8.290 -0.361 0.127 0.602 40 E N -0.380 119.897 120.200 0.128 0.000 2.696 40 E HA -0.242 4.112 4.350 0.006 0.000 0.270 40 E C -1.035 175.440 176.600 -0.208 0.000 0.958 40 E CA 1.649 58.106 56.400 0.095 0.000 0.964 40 E CB 0.232 30.169 29.700 0.395 0.000 0.948 40 E HN 0.034 8.491 8.360 0.162 0.000 0.472 41 Q N 1.258 120.786 119.800 -0.453 0.000 2.533 41 Q HA 0.531 4.498 4.340 -1.009 -0.232 0.251 41 Q C -0.787 174.766 176.000 -0.744 0.000 0.966 41 Q CA -1.063 54.327 55.803 -0.688 0.000 0.714 41 Q CB 2.360 30.902 28.738 -0.327 0.000 1.284 41 Q HN 0.202 8.299 8.270 -0.288 0.000 0.478 42 G N 0.269 108.297 108.800 -1.286 0.000 2.680 42 G HA2 0.606 4.309 3.960 -0.428 0.000 0.290 42 G HA3 0.606 4.290 3.960 -0.460 0.000 0.290 42 G C -2.227 172.309 174.900 -0.607 0.000 1.355 42 G CA -1.009 43.674 45.100 -0.695 0.000 0.903 42 G HN -0.431 6.356 8.290 -2.505 0.000 0.474 43 A N -1.461 121.227 122.820 -0.219 0.000 2.081 43 A HA -0.014 4.326 4.320 -0.081 -0.068 0.214 43 A C -0.527 177.128 177.584 0.118 0.000 1.158 43 A CA 1.124 53.123 52.037 -0.063 0.000 0.724 43 A CB 0.387 19.349 19.000 -0.063 0.000 0.826 43 A HN 0.328 8.369 8.150 -0.182 0.000 0.463 44 E N -1.981 118.311 120.200 0.152 0.000 2.044 44 E HA 0.037 4.489 4.350 0.170 0.000 0.282 44 E C 0.448 177.341 176.600 0.487 0.000 1.031 44 E CA -0.943 55.577 56.400 0.200 0.000 0.824 44 E CB -0.675 29.008 29.700 -0.027 0.000 1.076 44 E HN -0.424 7.929 8.360 0.046 0.035 0.395 45 Y N 8.607 129.066 120.300 0.264 0.000 2.421 45 Y HA -0.370 4.026 4.550 -0.256 0.000 0.292 45 Y C 0.998 176.894 175.900 -0.006 0.000 1.136 45 Y CA 3.196 61.303 58.100 0.013 0.000 1.255 45 Y CB 0.513 38.928 38.460 -0.075 0.000 0.991 45 Y HN 0.647 9.170 8.280 0.405 0.000 0.552 46 Q N -1.479 118.400 119.800 0.131 0.000 2.173 46 Q HA -0.512 3.868 4.340 0.068 0.000 0.208 46 Q C 2.472 178.513 176.000 0.069 0.000 0.989 46 Q CA 3.727 59.578 55.803 0.080 0.000 0.872 46 Q CB -0.706 28.089 28.738 0.095 0.000 0.909 46 Q HN 0.297 8.635 8.270 0.179 0.039 0.420 47 H N -0.759 118.301 119.070 -0.015 0.000 2.353 47 H HA -0.217 4.320 4.556 -0.032 0.000 0.300 47 H C 2.335 177.506 175.328 -0.261 0.000 1.090 47 H CA 2.759 58.792 56.048 -0.024 0.000 1.327 47 H CB -0.318 29.582 29.762 0.230 0.000 1.383 47 H HN -0.646 7.749 8.280 0.215 0.013 0.508 48 F N 1.103 120.647 119.950 -0.675 0.000 2.146 48 F HA -0.320 3.717 4.527 -0.817 0.000 0.298 48 F C 1.327 176.661 175.800 -0.776 0.000 1.096 48 F CA 3.876 61.232 58.000 -1.073 0.000 1.275 48 F CB -0.169 37.574 39.000 -2.096 0.000 1.008 48 F HN -0.339 7.560 8.300 -0.505 0.098 0.480 49 I N -1.893 118.365 120.570 -0.519 0.000 2.286 49 I HA -0.562 3.359 4.170 -0.416 0.000 0.248 49 I C 1.260 177.164 176.117 -0.355 0.000 1.115 49 I CA 3.671 64.757 61.300 -0.358 0.000 1.392 49 I CB -0.340 37.589 38.000 -0.119 0.000 1.065 49 I HN -0.243 7.666 8.210 -0.501 0.000 0.418 50 Q N -2.608 117.025 119.800 -0.279 0.000 2.163 50 Q HA -0.319 3.910 4.340 -0.184 0.000 0.198 50 Q C 2.133 177.964 176.000 -0.282 0.000 0.954 50 Q CA 2.415 58.087 55.803 -0.218 0.000 0.851 50 Q CB 0.698 29.360 28.738 -0.127 0.000 0.928 50 Q HN -0.350 7.671 8.270 -0.243 0.103 0.459 51 Q N -0.723 118.853 119.800 -0.375 0.000 2.083 51 Q HA -0.122 4.056 4.340 -0.269 0.000 0.198 51 Q C 1.485 177.200 176.000 -0.475 0.000 0.969 51 Q CA 2.040 57.617 55.803 -0.378 0.000 0.838 51 Q CB 0.570 29.088 28.738 -0.367 0.000 0.900 51 Q HN -0.124 7.905 8.270 -0.402 0.000 0.436 52 C N 1.386 120.212 119.300 -0.790 0.000 2.612 52 C HA -0.159 3.914 4.460 -0.644 0.000 0.403 52 C C -0.388 174.240 174.990 -0.603 0.000 1.056 52 C CA 0.959 59.434 59.018 -0.906 0.000 1.256 52 C CB -1.030 25.745 27.740 -1.608 0.000 1.741 52 C HN 0.051 7.597 8.230 -0.952 0.113 0.542 53 T N 4.176 118.612 114.554 -0.196 0.000 2.849 53 T HA 0.049 4.369 4.350 -0.050 0.000 0.284 53 T C -0.094 174.813 174.700 0.346 0.000 1.004 53 T CA -0.917 61.190 62.100 0.011 0.000 1.021 53 T CB 0.985 69.847 68.868 -0.010 0.000 1.013 53 T HN -0.290 7.820 8.240 -0.179 0.023 0.527 54 D N 1.015 121.594 120.400 0.298 0.000 2.676 54 D HA 0.000 4.875 4.640 0.391 0.000 0.239 54 D C -1.120 175.236 176.300 0.094 0.000 1.213 54 D CA 1.262 55.426 54.000 0.273 0.000 0.835 54 D CB -0.876 40.043 40.800 0.199 0.000 1.009 54 D HN 0.456 8.933 8.370 0.178 0.000 0.479 55 D N -3.963 116.494 120.400 0.094 0.000 2.952 55 D HA 0.111 4.853 4.640 0.007 -0.098 0.373 55 D C -1.587 174.729 176.300 0.026 0.000 1.360 55 D CA -0.980 53.040 54.000 0.032 0.000 0.788 55 D CB 0.185 40.998 40.800 0.022 0.000 1.192 55 D HN -0.825 7.528 8.370 0.153 0.109 0.462 56 V N -9.458 110.472 119.914 0.027 0.000 2.952 56 V HA 0.087 4.209 4.120 0.003 0.000 0.262 56 V C -2.382 173.723 176.094 0.017 0.000 1.859 56 V CA -0.251 62.062 62.300 0.022 0.000 0.919 56 V CB 2.580 34.422 31.823 0.031 0.000 1.378 56 V HN -0.845 7.261 8.190 0.015 0.093 0.440 57 R N 1.757 122.264 120.500 0.013 0.000 2.346 57 R HA 0.527 4.947 4.340 -0.086 -0.132 0.311 57 R C -0.856 175.495 176.300 0.086 0.000 0.983 57 R CA -0.829 55.267 56.100 -0.006 0.000 0.880 57 R CB 1.131 31.422 30.300 -0.014 0.000 1.100 57 R HN 0.031 8.315 8.270 0.023 0.000 0.453 58 L N 0.607 121.889 121.223 0.100 0.000 2.502 58 L HA 0.281 4.831 4.340 0.350 0.000 0.253 58 L C -2.171 174.777 176.870 0.130 0.000 1.070 58 L CA -0.893 54.089 54.840 0.236 0.000 0.871 58 L CB 4.531 46.751 42.059 0.268 0.000 1.487 58 L HN 0.786 8.934 8.230 0.057 0.116 0.408 59 F N -2.062 118.109 119.950 0.369 0.000 2.575 59 F HA 0.458 5.174 4.527 0.316 0.000 0.330 59 F C -1.152 174.942 175.800 0.491 0.000 1.056 59 F CA -1.689 56.535 58.000 0.374 0.000 0.964 59 F CB 4.013 43.204 39.000 0.317 0.000 1.258 59 F HN -0.178 8.578 8.300 0.761 0.000 0.484 60 A N -2.034 121.118 122.820 0.552 0.000 2.604 60 A HA 0.528 5.376 4.320 0.643 -0.142 0.295 60 A C -2.662 175.142 177.584 0.367 0.000 1.067 60 A CA -0.767 51.521 52.037 0.419 0.000 0.683 60 A CB 3.655 22.595 19.000 -0.100 0.000 1.281 60 A HN 0.288 8.707 8.150 0.450 0.000 0.407 61 F N 1.496 121.608 119.950 0.269 0.000 2.562 61 F HA 0.648 5.384 4.527 0.111 -0.142 0.319 61 F C -2.271 173.672 175.800 0.239 0.000 1.154 61 F CA -0.555 57.569 58.000 0.207 0.000 0.931 61 F CB 4.514 43.646 39.000 0.219 0.000 1.198 61 F HN 0.257 8.909 8.300 0.587 0.000 0.444 62 V N 5.467 125.369 119.914 -0.020 0.000 2.789 62 V HA 0.616 5.028 4.120 0.172 -0.189 0.311 62 V C -2.246 173.822 176.094 -0.044 0.000 1.073 62 V CA -2.084 60.239 62.300 0.038 0.000 0.921 62 V CB 3.960 35.758 31.823 -0.041 0.000 1.009 62 V HN 0.378 8.367 8.190 -0.335 0.000 0.426 63 R N 4.049 124.504 120.500 -0.075 0.000 2.229 63 R HA 0.381 4.847 4.340 -0.019 -0.138 0.332 63 R C -0.941 175.221 176.300 -0.230 0.000 0.989 63 R CA -1.061 54.985 56.100 -0.089 0.000 0.842 63 R CB 1.394 31.649 30.300 -0.075 0.000 1.119 63 R HN 0.291 8.520 8.270 -0.067 0.000 0.456 64 F N 7.021 126.897 119.950 -0.122 0.000 2.457 64 F HA 0.165 4.645 4.527 -0.077 0.000 0.330 64 F C -1.413 174.319 175.800 -0.113 0.000 1.069 64 F CA -0.676 57.265 58.000 -0.098 0.000 1.009 64 F CB 3.700 42.653 39.000 -0.078 0.000 1.276 64 F HN 0.346 8.768 8.300 0.203 0.000 0.492 65 T N 1.709 116.331 114.554 0.113 0.000 3.170 65 T HA 0.469 5.030 4.350 0.005 -0.208 0.315 65 T C -0.750 173.973 174.700 0.039 0.000 0.967 65 T CA -0.777 61.340 62.100 0.028 0.000 1.024 65 T CB 1.609 70.464 68.868 -0.021 0.000 1.018 65 T HN 0.061 8.407 8.240 0.177 0.000 0.449 66 T N 5.538 120.105 114.554 0.022 0.000 2.733 66 T HA 0.339 4.697 4.350 0.013 0.000 0.294 66 T C -0.987 173.712 174.700 -0.002 0.000 0.956 66 T CA -2.258 59.846 62.100 0.008 0.000 0.987 66 T CB 0.445 69.310 68.868 -0.005 0.000 0.920 66 T HN 0.058 8.306 8.240 0.013 0.000 0.470 67 G N 3.555 112.353 108.800 -0.004 0.000 2.673 67 G HA2 0.256 4.340 3.960 -0.006 0.000 0.292 67 G HA3 0.256 4.215 3.960 -0.006 -0.003 0.292 67 G C -2.281 172.615 174.900 -0.007 0.000 1.450 67 G CA 0.357 45.454 45.100 -0.006 0.000 0.837 67 G HN -0.041 8.247 8.290 -0.003 0.000 0.505 68 D N -1.149 119.247 120.400 -0.006 0.000 2.456 68 D HA 0.008 4.643 4.640 -0.008 0.000 0.287 68 D C 0.219 176.516 176.300 -0.005 0.000 1.186 68 D CA -1.723 52.273 54.000 -0.006 0.000 0.916 68 D CB -1.036 39.761 40.800 -0.005 0.000 1.029 68 D HN -0.103 8.265 8.370 -0.005 0.000 0.498 69 A N 2.365 125.182 122.820 -0.005 0.000 2.500 69 A HA -0.314 4.003 4.320 -0.005 0.000 0.296 69 A C -0.512 177.070 177.584 -0.003 0.000 1.469 69 A CA 1.548 53.583 52.037 -0.005 0.000 0.793 69 A CB -0.889 18.109 19.000 -0.004 0.000 1.042 69 A HN 0.451 8.597 8.150 -0.006 0.000 0.409 70 M N -6.602 112.996 119.600 -0.003 0.000 1.522 70 M HA 0.005 4.483 4.480 -0.002 0.000 0.255 70 M C -1.064 175.235 176.300 -0.002 0.000 0.862 70 M CA 0.519 55.818 55.300 -0.002 0.000 0.959 70 M CB 1.072 33.672 32.600 -0.001 0.000 1.945 70 M HN -0.232 8.047 8.290 -0.004 0.008 0.749 71 S N 2.082 117.781 115.700 -0.002 0.000 2.461 71 S HA 0.242 4.711 4.470 -0.002 0.000 0.216 71 S C -1.643 172.955 174.600 -0.004 0.000 1.201 71 S CA 0.045 58.243 58.200 -0.002 0.000 1.171 71 S CB 0.938 64.138 63.200 0.000 0.000 1.169 71 S HN -0.062 8.246 8.310 -0.003 0.000 0.456 72 K N 3.507 123.904 120.400 -0.006 0.000 2.307 72 K HA 0.435 4.948 4.320 -0.007 -0.198 0.263 72 K C -0.227 176.365 176.600 -0.013 0.000 0.973 72 K CA -0.906 55.376 56.287 -0.009 0.000 0.846 72 K CB 1.369 33.862 32.500 -0.011 0.000 1.100 72 K HN -0.154 8.092 8.250 -0.006 0.000 0.438 73 R N 4.687 125.179 120.500 -0.014 0.000 2.514 73 R HA 0.352 4.678 4.340 -0.024 0.000 0.301 73 R C -0.691 175.584 176.300 -0.043 0.000 0.962 73 R CA -1.157 54.929 56.100 -0.023 0.000 0.882 73 R CB 1.628 31.921 30.300 -0.013 0.000 1.143 73 R HN 0.105 8.369 8.270 -0.011 0.000 0.452 74 S N 1.476 117.129 115.700 -0.078 0.000 2.584 74 S HA 0.377 4.944 4.470 -0.104 -0.160 0.273 74 S C 0.186 174.646 174.600 -0.234 0.000 1.311 74 S CA -0.049 58.063 58.200 -0.146 0.000 1.034 74 S CB 0.909 63.997 63.200 -0.186 0.000 0.939 74 S HN 0.291 8.560 8.310 -0.068 0.000 0.513 75 K N 3.019 123.250 120.400 -0.281 0.000 2.509 75 K HA 0.255 4.316 4.320 -0.432 0.000 0.266 75 K C -1.754 174.610 176.600 -0.393 0.000 0.987 75 K CA -1.287 54.811 56.287 -0.314 0.000 0.868 75 K CB 4.374 36.846 32.500 -0.046 0.000 1.421 75 K HN 0.925 8.950 8.250 -0.201 0.105 0.444 76 F N -2.645 117.381 119.950 0.128 0.000 2.470 76 F HA 0.261 4.817 4.527 0.049 0.000 0.329 76 F C -0.687 175.096 175.800 -0.030 0.000 1.072 76 F CA -1.185 56.865 58.000 0.084 0.000 0.989 76 F CB 2.761 41.922 39.000 0.269 0.000 1.193 76 F HN 0.113 8.512 8.300 0.164 0.000 0.481 77 A N -0.170 122.555 122.820 -0.158 0.000 2.465 77 A HA 0.656 5.105 4.320 -0.117 -0.199 0.292 77 A C -2.754 174.441 177.584 -0.648 0.000 1.041 77 A CA -0.716 51.172 52.037 -0.248 0.000 0.718 77 A CB 3.180 22.152 19.000 -0.047 0.000 1.266 77 A HN 0.205 8.084 8.150 -0.452 0.000 0.403 78 L N 4.600 125.495 121.223 -0.547 0.000 2.276 78 L HA 0.456 4.523 4.340 -0.456 0.000 0.286 78 L C -1.871 174.692 176.870 -0.511 0.000 1.061 78 L CA -0.858 53.721 54.840 -0.436 0.000 0.807 78 L CB 2.435 44.374 42.059 -0.200 0.000 1.177 78 L HN 0.555 8.546 8.230 -0.399 0.000 0.429 79 I N 7.911 128.322 120.570 -0.265 0.000 2.420 79 I HA 0.432 4.486 4.170 -0.400 -0.124 0.282 79 I C -1.087 175.050 176.117 0.034 0.000 1.019 79 I CA -1.387 59.800 61.300 -0.188 0.000 1.130 79 I CB 1.260 39.217 38.000 -0.071 0.000 1.262 79 I HN 0.865 8.902 8.210 -0.122 0.100 0.454 80 T N 8.192 122.749 114.554 0.004 0.000 2.799 80 T HA 0.285 4.613 4.350 -0.036 0.000 0.286 80 T C -1.717 173.054 174.700 0.119 0.000 0.973 80 T CA -0.214 61.871 62.100 -0.024 0.000 1.035 80 T CB 1.013 69.781 68.868 -0.166 0.000 0.932 80 T HN 0.337 8.536 8.240 -0.068 0.000 0.469 81 W N 7.797 129.048 121.300 -0.081 0.000 2.606 81 W HA 0.869 5.757 4.660 -0.006 -0.232 0.332 81 W C -2.419 174.043 176.519 -0.095 0.000 1.052 81 W CA -2.516 54.810 57.345 -0.030 0.000 1.223 81 W CB 4.042 33.528 29.460 0.044 0.000 1.383 81 W HN 1.001 9.154 8.180 0.131 0.105 0.524 82 I N 5.879 125.835 120.570 -1.023 0.000 2.517 82 I HA 0.216 4.092 4.170 -0.490 0.000 0.280 82 I C -1.293 174.231 176.117 -0.988 0.000 1.061 82 I CA -0.853 59.988 61.300 -0.764 0.000 1.091 82 I CB 1.739 39.471 38.000 -0.445 0.000 1.205 82 I HN -0.251 7.058 8.210 -1.502 0.000 0.459 83 G N 4.364 112.780 108.800 -0.639 0.000 2.349 83 G HA2 -0.018 3.928 3.960 -0.411 0.000 0.281 83 G HA3 -0.018 4.040 3.960 -0.046 -0.125 0.281 83 G C -0.575 174.210 174.900 -0.192 0.000 1.182 83 G CA -0.458 44.456 45.100 -0.311 0.000 0.899 83 G HN 0.593 8.507 8.290 -0.419 0.125 0.455 84 E N 5.312 125.411 120.200 -0.168 0.000 2.196 84 E HA -0.492 3.779 4.350 -0.131 0.000 0.222 84 E C 2.099 178.657 176.600 -0.071 0.000 1.072 84 E CA 3.650 59.984 56.400 -0.109 0.000 0.902 84 E CB 0.055 29.714 29.700 -0.067 0.000 0.780 84 E HN -0.248 8.225 8.360 -0.188 -0.226 0.467 85 N N -0.242 118.432 118.700 -0.043 0.000 2.926 85 N HA -0.139 4.586 4.740 -0.025 0.000 0.284 85 N C -1.219 174.275 175.510 -0.026 0.000 1.303 85 N CA 0.436 53.470 53.050 -0.026 0.000 1.062 85 N CB -0.600 37.880 38.487 -0.010 0.000 1.389 85 N HN -0.430 7.925 8.380 -0.033 0.006 0.538 86 V N 0.625 120.514 119.914 -0.042 0.000 2.357 86 V HA 0.127 4.238 4.120 -0.015 0.000 0.284 86 V C -1.014 175.069 176.094 -0.019 0.000 1.018 86 V CA -2.088 60.193 62.300 -0.032 0.000 0.841 86 V CB 1.101 32.888 31.823 -0.059 0.000 0.991 86 V HN 0.017 8.044 8.190 -0.056 0.129 0.437 87 S N 7.650 123.350 115.700 -0.001 0.000 2.589 87 S HA -0.010 4.458 4.470 -0.003 0.000 0.265 87 S C 1.322 175.927 174.600 0.008 0.000 1.342 87 S CA -0.483 57.720 58.200 0.004 0.000 1.005 87 S CB 1.173 64.382 63.200 0.014 0.000 0.909 87 S HN 0.172 8.486 8.310 0.007 0.000 0.555 88 G N 2.887 111.690 108.800 0.005 0.000 2.469 88 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 88 G HA3 -0.243 3.719 3.960 0.004 0.000 0.219 88 G C 1.294 176.205 174.900 0.019 0.000 1.150 88 G CA 2.343 47.447 45.100 0.006 0.000 0.763 88 G HN 0.498 8.790 8.290 0.003 0.000 0.561 89 L N -0.340 120.898 121.223 0.026 0.000 2.012 89 L HA -0.217 4.141 4.340 0.030 0.000 0.210 89 L C 2.145 179.054 176.870 0.064 0.000 1.073 89 L CA 3.179 58.042 54.840 0.038 0.000 0.748 89 L CB -0.351 41.732 42.059 0.041 0.000 0.891 89 L HN -0.240 8.004 8.230 0.023 0.000 0.431 90 Q N -1.756 118.090 119.800 0.077 0.000 2.079 90 Q HA -0.259 4.200 4.340 0.197 0.000 0.200 90 Q C 2.857 178.922 176.000 0.109 0.000 0.974 90 Q CA 3.077 58.956 55.803 0.127 0.000 0.840 90 Q CB -0.695 28.102 28.738 0.099 0.000 0.898 90 Q HN 0.147 8.451 8.270 0.058 0.000 0.430 91 R N 0.183 120.712 120.500 0.049 0.000 2.083 91 R HA -0.320 4.026 4.340 0.009 0.000 0.237 91 R C 2.184 178.504 176.300 0.033 0.000 1.137 91 R CA 2.770 58.882 56.100 0.020 0.000 0.951 91 R CB -0.052 30.241 30.300 -0.010 0.000 0.851 91 R HN 0.356 8.540 8.270 0.035 0.106 0.434 92 A N -1.913 120.927 122.820 0.032 0.000 1.902 92 A HA -0.239 4.093 4.320 0.020 0.000 0.217 92 A C 2.110 179.716 177.584 0.037 0.000 1.181 92 A CA 3.024 55.077 52.037 0.027 0.000 0.623 92 A CB -0.790 18.220 19.000 0.017 0.000 0.818 92 A HN 0.306 8.475 8.150 0.030 0.000 0.443 93 K N -1.311 119.119 120.400 0.050 0.000 2.063 93 K HA -0.201 4.091 4.320 -0.046 0.000 0.208 93 K C 2.431 179.092 176.600 0.102 0.000 1.048 93 K CA 2.815 59.111 56.287 0.015 0.000 0.928 93 K CB -0.389 32.114 32.500 0.005 0.000 0.713 93 K HN -0.418 7.780 8.250 0.065 0.091 0.442 94 T N 0.215 114.891 114.554 0.204 0.000 2.699 94 T HA -0.406 4.333 4.350 0.650 0.000 0.268 94 T C 2.076 176.948 174.700 0.287 0.000 1.036 94 T CA 4.991 67.278 62.100 0.312 0.000 1.147 94 T CB -0.370 68.530 68.868 0.053 0.000 0.862 94 T HN -0.377 7.963 8.240 0.167 0.000 0.446 95 G N -0.073 108.805 108.800 0.131 0.000 2.404 95 G HA2 -0.226 3.794 3.960 0.100 0.000 0.215 95 G HA3 -0.226 3.767 3.960 0.055 0.000 0.215 95 G C 0.954 175.903 174.900 0.082 0.000 1.174 95 G CA 2.061 47.217 45.100 0.093 0.000 0.780 95 G HN -0.439 7.799 8.290 0.091 0.107 0.537 96 T N 1.662 116.243 114.554 0.046 0.000 2.777 96 T HA -0.298 4.052 4.350 0.000 0.000 0.266 96 T C 1.907 176.595 174.700 -0.019 0.000 1.040 96 T CA 3.321 65.421 62.100 -0.001 0.000 1.141 96 T CB -0.826 68.018 68.868 -0.040 0.000 0.868 96 T HN -0.653 7.611 8.240 0.041 0.000 0.444 97 D N 2.319 122.709 120.400 -0.017 0.000 2.144 97 D HA -0.255 4.280 4.640 -0.175 0.000 0.199 97 D C 1.988 178.201 176.300 -0.145 0.000 0.984 97 D CA 3.625 57.545 54.000 -0.133 0.000 0.834 97 D CB -0.541 40.140 40.800 -0.198 0.000 0.955 97 D HN 0.379 8.765 8.370 0.026 0.000 0.465 98 K N -1.238 119.240 120.400 0.131 0.000 2.152 98 K HA -0.339 4.128 4.320 0.246 0.000 0.206 98 K C 2.244 178.859 176.600 0.024 0.000 1.048 98 K CA 3.450 59.859 56.287 0.203 0.000 0.933 98 K CB -0.147 32.531 32.500 0.297 0.000 0.721 98 K HN -0.148 8.249 8.250 0.269 0.014 0.447 99 T N 2.057 116.614 114.554 0.005 0.000 2.812 99 T HA -0.301 4.041 4.350 -0.013 0.000 0.264 99 T C 1.265 175.937 174.700 -0.046 0.000 1.042 99 T CA 4.890 66.979 62.100 -0.017 0.000 1.140 99 T CB -0.146 68.717 68.868 -0.009 0.000 0.870 99 T HN -0.673 7.455 8.240 0.021 0.124 0.445 100 L N 0.582 121.763 121.223 -0.070 0.000 1.989 100 L HA -0.393 3.910 4.340 -0.060 0.000 0.211 100 L C 1.754 178.565 176.870 -0.098 0.000 1.071 100 L CA 3.335 58.126 54.840 -0.082 0.000 0.749 100 L CB -0.463 41.537 42.059 -0.099 0.000 0.890 100 L HN -0.662 7.448 8.230 -0.073 0.076 0.431 101 V N -2.797 117.028 119.914 -0.149 0.000 2.515 101 V HA -0.403 3.622 4.120 -0.158 0.000 0.250 101 V C 2.306 178.313 176.094 -0.145 0.000 1.058 101 V CA 2.848 65.039 62.300 -0.182 0.000 1.064 101 V CB -1.331 30.312 31.823 -0.300 0.000 0.675 101 V HN -0.017 8.064 8.190 -0.181 0.000 0.461 102 K N -0.977 119.357 120.400 -0.108 0.000 2.148 102 K HA -0.271 3.967 4.320 -0.137 0.000 0.204 102 K C 1.971 178.561 176.600 -0.017 0.000 1.050 102 K CA 2.548 58.782 56.287 -0.089 0.000 0.942 102 K CB -0.386 32.063 32.500 -0.085 0.000 0.724 102 K HN -0.502 7.578 8.250 -0.098 0.111 0.446 103 E N -1.654 118.529 120.200 -0.028 0.000 2.047 103 E HA -0.216 4.142 4.350 0.013 0.000 0.191 103 E C 2.401 178.984 176.600 -0.028 0.000 0.987 103 E CA 2.790 59.182 56.400 -0.013 0.000 0.799 103 E CB 0.026 29.711 29.700 -0.024 0.000 0.752 103 E HN -0.629 7.585 8.360 -0.047 0.118 0.449 104 V N -6.743 113.136 119.914 -0.058 0.000 2.667 104 V HA -0.162 3.910 4.120 -0.080 0.000 0.252 104 V C 0.212 176.232 176.094 -0.122 0.000 1.065 104 V CA 2.637 64.885 62.300 -0.086 0.000 1.083 104 V CB 0.598 32.369 31.823 -0.086 0.000 0.692 104 V HN -0.708 7.443 8.190 -0.065 0.000 0.468 105 V N 1.110 120.970 119.914 -0.090 0.000 2.304 105 V HA -0.038 3.967 4.120 -0.191 0.000 0.269 105 V C -1.004 175.187 176.094 0.162 0.000 1.036 105 V CA -0.163 62.100 62.300 -0.062 0.000 0.840 105 V CB -0.672 31.094 31.823 -0.095 0.000 1.036 105 V HN -0.492 7.630 8.190 -0.075 0.023 0.466 106 Q N 4.979 124.802 119.800 0.039 0.000 2.349 106 Q HA 0.035 4.499 4.340 0.207 0.000 0.209 106 Q C -0.121 175.755 176.000 -0.207 0.000 0.920 106 Q CA 1.718 57.533 55.803 0.020 0.000 0.901 106 Q CB 1.160 29.853 28.738 -0.075 0.000 1.021 106 Q HN 0.127 8.328 8.270 -0.115 0.000 0.519 107 N N 1.021 119.607 118.700 -0.190 0.000 2.663 107 N HA 0.051 4.585 4.740 -0.344 0.000 0.250 107 N C -1.390 173.900 175.510 -0.366 0.000 1.129 107 N CA -0.060 52.789 53.050 -0.336 0.000 0.995 107 N CB -1.458 36.826 38.487 -0.339 0.000 1.324 107 N HN -0.008 8.266 8.380 -0.177 0.000 0.512 108 F N -2.069 117.839 119.950 -0.070 0.000 2.626 108 F HA 0.343 4.982 4.527 0.188 0.000 0.311 108 F C -2.044 173.895 175.800 0.231 0.000 1.088 108 F CA -2.270 55.815 58.000 0.142 0.000 0.949 108 F CB 1.703 40.827 39.000 0.206 0.000 1.322 108 F HN -0.585 7.246 8.300 -0.781 0.000 0.461 109 A N 0.958 124.105 122.820 0.545 0.000 1.944 109 A HA 0.183 4.660 4.320 0.262 0.000 0.209 109 A C -0.859 176.944 177.584 0.366 0.000 1.328 109 A CA 1.137 53.391 52.037 0.361 0.000 0.693 109 A CB 1.291 20.461 19.000 0.283 0.000 0.994 109 A HN 0.381 8.891 8.150 0.599 0.000 0.485 110 K N -2.853 117.738 120.400 0.319 0.000 2.477 110 K HA 0.354 4.854 4.320 0.301 0.000 0.255 110 K C -2.611 174.061 176.600 0.120 0.000 0.952 110 K CA -0.921 55.530 56.287 0.275 0.000 0.826 110 K CB 4.129 36.812 32.500 0.306 0.000 1.331 110 K HN -0.384 8.033 8.250 0.278 0.000 0.437 111 E N 1.501 121.766 120.200 0.107 0.000 2.292 111 E HA 0.679 4.952 4.350 -0.398 -0.161 0.272 111 E C -1.251 175.386 176.600 0.062 0.000 0.881 111 E CA -1.467 54.854 56.400 -0.131 0.000 0.754 111 E CB 2.565 32.152 29.700 -0.188 0.000 1.201 111 E HN 0.132 8.626 8.360 0.224 0.000 0.425 112 F N -2.292 117.660 119.950 0.003 0.000 2.773 112 F HA 0.280 4.810 4.527 0.005 0.000 0.314 112 F C -2.636 173.174 175.800 0.016 0.000 1.160 112 F CA -1.283 56.724 58.000 0.010 0.000 0.920 112 F CB 1.536 40.547 39.000 0.018 0.000 1.323 112 F HN 0.148 8.015 8.300 -0.722 0.000 0.457 113 V N -0.025 120.021 119.914 0.220 0.000 2.513 113 V HA 0.514 4.815 4.120 0.065 -0.141 0.299 113 V C -0.701 175.487 176.094 0.157 0.000 1.035 113 V CA -1.153 61.212 62.300 0.108 0.000 0.889 113 V CB 1.402 33.229 31.823 0.007 0.000 0.988 113 V HN 0.117 8.456 8.190 0.247 0.000 0.440 114 I N 6.503 127.170 120.570 0.162 0.000 2.569 114 I HA 0.300 4.531 4.170 0.101 0.000 0.296 114 I C -0.602 175.515 176.117 -0.001 0.000 1.028 114 I CA -1.150 60.256 61.300 0.176 0.000 1.082 114 I CB 2.886 41.090 38.000 0.341 0.000 1.264 114 I HN 1.103 9.298 8.210 0.166 0.115 0.429 115 S N 1.880 117.501 115.700 -0.131 0.000 3.021 115 S HA 0.132 3.797 4.470 -1.341 0.000 0.252 115 S C -1.724 172.780 174.600 -0.160 0.000 0.996 115 S CA -0.452 57.437 58.200 -0.520 0.000 1.084 115 S CB 1.449 64.403 63.200 -0.410 0.000 1.021 115 S HN 0.334 8.623 8.310 -0.036 0.000 0.566 116 D N -0.194 120.342 120.400 0.226 0.000 2.879 116 D HA 0.206 4.975 4.640 0.214 0.000 0.236 116 D C -0.192 176.281 176.300 0.288 0.000 1.171 116 D CA -0.931 53.200 54.000 0.218 0.000 0.868 116 D CB 2.968 43.780 40.800 0.020 0.000 1.598 116 D HN -0.755 7.831 8.370 0.359 0.000 0.497 117 R N 4.526 125.148 120.500 0.203 0.000 2.096 117 R HA -0.420 3.906 4.340 -0.022 0.000 0.235 117 R C 1.415 177.730 176.300 0.026 0.000 1.127 117 R CA 3.629 59.766 56.100 0.061 0.000 0.968 117 R CB 0.147 30.469 30.300 0.036 0.000 0.861 117 R HN 0.514 8.904 8.270 0.200 0.000 0.440 118 K N -2.398 118.007 120.400 0.010 0.000 2.025 118 K HA -0.227 4.123 4.320 0.049 0.000 0.207 118 K C 1.356 177.873 176.600 -0.140 0.000 1.049 118 K CA 2.439 58.723 56.287 -0.005 0.000 0.933 118 K CB -0.242 32.267 32.500 0.015 0.000 0.714 118 K HN -0.427 8.011 8.250 0.021 -0.176 0.438 119 E N -2.268 117.690 120.200 -0.403 0.000 2.204 119 E HA -0.203 2.912 4.350 -2.059 0.000 0.194 119 E C 1.817 178.287 176.600 -0.216 0.000 0.989 119 E CA 1.982 57.852 56.400 -0.884 0.000 0.824 119 E CB -0.203 29.033 29.700 -0.773 0.000 0.756 119 E HN -0.790 7.614 8.360 -0.260 -0.201 0.477 120 L N -2.950 118.279 121.223 0.010 0.000 2.141 120 L HA -0.241 4.228 4.340 0.215 0.000 0.209 120 L C 0.219 177.200 176.870 0.184 0.000 1.094 120 L CA 1.373 56.296 54.840 0.138 0.000 0.763 120 L CB 0.549 42.606 42.059 -0.004 0.000 0.908 120 L HN -0.316 7.802 8.230 0.008 0.117 0.437 121 E N -1.221 119.059 120.200 0.134 0.000 2.529 121 E HA -0.256 4.213 4.350 0.197 0.000 0.259 121 E C 0.236 176.887 176.600 0.085 0.000 0.966 121 E CA 0.421 56.910 56.400 0.149 0.000 0.937 121 E CB 1.232 31.019 29.700 0.145 0.000 0.923 121 E HN -0.939 7.344 8.360 0.081 0.126 0.468 122 E N 7.190 127.337 120.200 -0.089 0.000 2.130 122 E HA -0.404 3.795 4.350 -0.252 0.000 0.196 122 E C 1.608 178.267 176.600 0.099 0.000 0.998 122 E CA 4.108 60.405 56.400 -0.171 0.000 0.806 122 E CB -0.298 29.208 29.700 -0.323 0.000 0.738 122 E HN 0.705 9.046 8.360 -0.031 0.000 0.459 123 N N -3.261 115.495 118.700 0.093 0.000 2.166 123 N HA -0.282 4.505 4.740 0.078 0.000 0.186 123 N C 2.025 177.578 175.510 0.073 0.000 1.019 123 N CA 3.103 56.204 53.050 0.084 0.000 0.856 123 N CB -0.383 38.143 38.487 0.066 0.000 0.993 123 N HN 0.201 8.607 8.380 0.080 0.021 0.426 124 F N 1.264 121.209 119.950 -0.009 0.000 2.084 124 F HA -0.245 4.255 4.527 -0.045 0.000 0.296 124 F C 1.541 177.296 175.800 -0.075 0.000 1.111 124 F CA 3.290 61.271 58.000 -0.032 0.000 1.224 124 F CB 0.287 39.287 39.000 0.001 0.000 0.991 124 F HN -0.581 7.774 8.300 0.272 0.109 0.471 125 I N -1.316 119.422 120.570 0.280 0.000 2.194 125 I HA -0.723 3.586 4.170 0.231 0.000 0.246 125 I C 1.498 177.426 176.117 -0.315 0.000 1.093 125 I CA 4.354 65.717 61.300 0.104 0.000 1.355 125 I CB -0.435 37.661 38.000 0.160 0.000 1.046 125 I HN -0.314 8.074 8.210 0.297 0.000 0.413 126 K N -1.243 118.962 120.400 -0.326 0.000 2.074 126 K HA -0.463 3.235 4.320 -1.037 0.000 0.209 126 K C 2.260 178.663 176.600 -0.329 0.000 1.048 126 K CA 3.676 59.706 56.287 -0.430 0.000 0.926 126 K CB -0.405 32.099 32.500 0.006 0.000 0.713 126 K HN -0.083 8.137 8.250 -0.035 0.009 0.444 127 S N -1.158 114.377 115.700 -0.275 0.000 2.371 127 S HA -0.222 4.093 4.470 -0.258 0.000 0.224 127 S C 1.716 176.145 174.600 -0.285 0.000 1.029 127 S CA 3.356 61.378 58.200 -0.296 0.000 0.978 127 S CB -0.256 62.710 63.200 -0.390 0.000 0.833 127 S HN -0.578 7.483 8.310 -0.244 0.103 0.466 128 E N 2.778 122.802 120.200 -0.293 0.000 2.160 128 E HA -0.322 3.861 4.350 -0.280 0.000 0.195 128 E C 2.646 179.112 176.600 -0.223 0.000 0.991 128 E CA 3.088 59.312 56.400 -0.294 0.000 0.810 128 E CB -0.308 29.131 29.700 -0.436 0.000 0.742 128 E HN -0.644 7.474 8.360 -0.279 0.074 0.466 129 L N -1.203 119.891 121.223 -0.215 0.000 1.994 129 L HA -0.256 4.060 4.340 -0.041 0.000 0.208 129 L C 2.008 178.817 176.870 -0.103 0.000 1.071 129 L CA 3.924 58.678 54.840 -0.144 0.000 0.745 129 L CB -0.002 41.896 42.059 -0.268 0.000 0.892 129 L HN -0.229 7.804 8.230 -0.297 0.019 0.431 130 K N -1.931 118.389 120.400 -0.132 0.000 2.062 130 K HA -0.233 4.052 4.320 -0.058 0.000 0.205 130 K C 2.062 178.621 176.600 -0.068 0.000 1.051 130 K CA 2.395 58.629 56.287 -0.089 0.000 0.941 130 K CB 0.134 32.567 32.500 -0.111 0.000 0.719 130 K HN -0.505 7.636 8.250 -0.182 0.000 0.440 131 K N -3.414 116.927 120.400 -0.100 0.000 2.103 131 K HA -0.160 4.144 4.320 -0.026 0.000 0.204 131 K C -0.357 176.211 176.600 -0.053 0.000 1.052 131 K CA 1.140 57.385 56.287 -0.070 0.000 0.945 131 K CB 0.758 33.191 32.500 -0.110 0.000 0.722 131 K HN -0.047 8.117 8.250 -0.144 0.000 0.443 132 A N -2.059 120.718 122.820 -0.072 0.000 2.739 132 A HA -0.300 4.058 4.320 -0.044 -0.063 0.296 132 A C -0.062 177.493 177.584 -0.047 0.000 1.488 132 A CA 0.762 52.774 52.037 -0.042 0.000 0.746 132 A CB -2.002 16.998 19.000 0.000 0.000 1.047 132 A HN 0.217 8.187 8.150 -0.103 0.119 0.477 133 G N -3.231 105.514 108.800 -0.091 0.000 3.211 133 G HA2 -0.240 3.661 3.960 -0.097 0.000 0.206 133 G HA3 -0.240 3.694 3.960 -0.042 0.000 0.206 133 G C -0.856 174.010 174.900 -0.057 0.000 1.418 133 G CA -0.174 44.883 45.100 -0.072 0.000 0.958 133 G HN 0.064 8.271 8.290 -0.138 0.000 0.567 134 G N -0.189 108.589 108.800 -0.036 0.000 2.029 134 G HA2 0.039 3.981 3.960 -0.031 0.000 0.293 134 G HA3 0.039 3.989 3.960 -0.017 0.000 0.293 134 G C -1.481 173.417 174.900 -0.003 0.000 1.362 134 G CA 0.811 45.898 45.100 -0.022 0.000 1.226 134 G HN -0.627 7.596 8.290 -0.028 0.049 0.599 135 A N 4.008 126.839 122.820 0.017 0.000 2.370 135 A HA -0.058 4.277 4.320 0.024 0.000 0.238 135 A C -0.092 177.516 177.584 0.041 0.000 1.289 135 A CA -0.835 51.231 52.037 0.048 0.000 0.885 135 A CB -0.222 18.842 19.000 0.107 0.000 0.961 135 A HN 0.116 8.273 8.150 0.012 0.000 0.499 136 N N -5.320 113.392 118.700 0.019 0.000 2.710 136 N HA -0.366 4.372 4.740 -0.002 0.000 0.249 136 N C -1.116 174.381 175.510 -0.020 0.000 1.059 136 N CA 0.583 53.627 53.050 -0.009 0.000 0.720 136 N CB -0.677 37.786 38.487 -0.040 0.000 0.983 136 N HN 0.154 8.440 8.380 0.014 0.102 0.544 137 Y N -0.128 120.143 120.300 -0.048 0.000 2.826 137 Y HA -0.057 4.468 4.550 -0.040 0.000 0.371 137 Y C -0.676 175.194 175.900 -0.049 0.000 1.252 137 Y CA -0.756 57.315 58.100 -0.049 0.000 1.813 137 Y CB -1.604 36.820 38.460 -0.060 0.000 1.913 137 Y HN -0.189 8.163 8.280 0.156 0.021 0.447 138 D N 1.392 121.834 120.400 0.071 0.000 2.377 138 D HA 0.037 4.709 4.640 0.054 0.000 0.245 138 D C 0.127 176.461 176.300 0.056 0.000 1.196 138 D CA 0.194 54.223 54.000 0.048 0.000 0.962 138 D CB 1.600 42.405 40.800 0.008 0.000 1.127 138 D HN -0.675 7.624 8.370 -0.002 0.069 0.471 139 A N 1.065 123.908 122.820 0.038 0.000 2.026 139 A HA 0.095 4.443 4.320 0.047 0.000 0.201 139 A C 0.151 177.744 177.584 0.014 0.000 1.318 139 A CA 0.892 52.949 52.037 0.033 0.000 0.857 139 A CB 1.018 20.035 19.000 0.028 0.000 0.939 139 A HN 0.397 8.563 8.150 0.027 0.000 0.476 140 Q N -2.274 117.531 119.800 0.008 0.000 2.280 140 Q HA 0.055 4.396 4.340 0.002 0.000 0.202 140 Q C -1.084 174.914 176.000 -0.004 0.000 0.903 140 Q CA -0.230 55.574 55.803 0.002 0.000 0.948 140 Q CB 0.379 29.118 28.738 0.003 0.000 1.058 140 Q HN -0.352 8.094 8.270 0.010 -0.171 0.493 141 T N -3.927 110.622 114.554 -0.008 0.000 4.096 141 T HA -0.360 3.975 4.350 -0.025 0.000 0.343 141 T C -0.671 174.020 174.700 -0.014 0.000 0.756 141 T CA 1.181 63.271 62.100 -0.017 0.000 1.914 141 T CB -1.938 66.919 68.868 -0.018 0.000 1.873 141 T HN -0.178 7.993 8.240 -0.004 0.066 0.850 142 E N 0.000 120.194 120.200 -0.009 0.000 2.725 142 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 142 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 142 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 142 E HN 0.000 8.683 8.360 -0.007 -0.326 0.440