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 2lhb_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIVDTGSVAP LSAAEKTKIR SAWAPVYSDY ETSGVDILVK FFTSTPAAQE DATA SEQUENCE FFPKFKGLTT ADELKKSADV RWHAERIINA VDDAVASMDD TEKMSMKLRN DATA SEQUENCE LSGKHAKSFQ VDPEYFKVLA AVIADTVAAG DAGFEKLMSM ICILLRSAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 4.438 4.420 0.029 0.000 0.216 1 P C 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.112 63.100 0.020 0.000 0.800 1 P CB 0.000 31.712 31.700 0.019 0.000 0.726 2 I N 0.423 120.998 120.570 0.009 0.000 2.365 2 I HA 0.280 4.435 4.170 -0.025 0.000 0.291 2 I C -0.385 175.728 176.117 -0.007 0.000 1.004 2 I CA -0.588 60.707 61.300 -0.009 0.000 1.311 2 I CB 1.085 39.081 38.000 -0.007 0.000 1.401 2 I HN 0.170 8.392 8.210 0.020 0.000 0.491 3 V N 2.761 122.663 119.914 -0.020 0.000 2.960 3 V HA 0.436 4.550 4.120 -0.010 0.000 0.315 3 V C -1.727 174.354 176.094 -0.022 0.000 1.087 3 V CA -3.293 58.997 62.300 -0.017 0.000 0.982 3 V CB 3.467 35.279 31.823 -0.018 0.000 1.039 3 V HN -0.357 7.814 8.190 -0.032 0.000 0.437 4 D N -3.946 116.444 120.400 -0.016 0.000 2.535 4 D HA 0.342 4.967 4.640 -0.025 0.000 0.229 4 D C -0.653 175.638 176.300 -0.016 0.000 1.238 4 D CA -0.685 53.307 54.000 -0.013 0.000 0.824 4 D CB 0.420 41.228 40.800 0.013 0.000 1.045 4 D HN 0.180 8.542 8.370 -0.014 0.000 0.500 5 T N -4.729 109.813 114.554 -0.019 0.000 2.864 5 T HA 0.096 4.437 4.350 -0.015 0.000 0.299 5 T C 0.065 174.753 174.700 -0.019 0.000 1.166 5 T CA -1.734 60.356 62.100 -0.017 0.000 1.007 5 T CB 2.870 71.729 68.868 -0.014 0.000 1.219 5 T HN -0.628 7.540 8.240 -0.021 0.060 0.506 6 G N 1.578 110.368 108.800 -0.017 0.000 2.527 6 G HA2 -0.126 3.826 3.960 -0.014 0.000 0.227 6 G HA3 -0.126 3.824 3.960 -0.017 0.000 0.227 6 G C -1.570 173.317 174.900 -0.022 0.000 1.291 6 G CA -0.394 44.696 45.100 -0.017 0.000 0.904 6 G HN 0.120 8.402 8.290 -0.014 0.000 0.577 7 S N 0.845 116.531 115.700 -0.023 0.000 2.570 7 S HA 0.186 4.637 4.470 -0.032 0.000 0.286 7 S C -1.117 173.464 174.600 -0.031 0.000 1.099 7 S CA -0.653 57.531 58.200 -0.028 0.000 0.913 7 S CB 2.663 65.849 63.200 -0.024 0.000 1.085 7 S HN 0.090 8.387 8.310 -0.021 0.000 0.480 8 V N 2.305 122.196 119.914 -0.038 0.000 2.547 8 V HA 0.207 4.304 4.120 -0.038 0.000 0.299 8 V C -0.334 175.738 176.094 -0.037 0.000 1.040 8 V CA -0.849 61.426 62.300 -0.042 0.000 0.913 8 V CB 1.057 32.845 31.823 -0.058 0.000 0.992 8 V HN 0.105 8.271 8.190 -0.041 0.000 0.449 9 A N 7.571 130.371 122.820 -0.033 0.000 2.371 9 A HA 0.298 4.603 4.320 -0.026 0.000 0.257 9 A C -1.651 175.914 177.584 -0.032 0.000 1.089 9 A CA -1.827 50.193 52.037 -0.027 0.000 0.794 9 A CB -0.533 18.454 19.000 -0.021 0.000 1.029 9 A HN -0.109 8.022 8.150 -0.032 0.000 0.488 10 P HA -0.100 4.297 4.420 -0.038 0.000 0.268 10 P C -0.916 176.367 177.300 -0.029 0.000 1.208 10 P CA -0.466 62.615 63.100 -0.031 0.000 0.777 10 P CB 0.619 32.304 31.700 -0.025 0.000 0.875 11 L N 0.464 121.667 121.223 -0.032 0.000 2.371 11 L HA 0.499 5.034 4.340 -0.023 -0.209 0.272 11 L C 1.015 177.875 176.870 -0.016 0.000 1.124 11 L CA -1.199 53.625 54.840 -0.026 0.000 0.816 11 L CB -0.167 41.872 42.059 -0.032 0.000 1.129 11 L HN 0.212 8.419 8.230 -0.038 0.000 0.448 12 S N 1.811 117.505 115.700 -0.009 0.000 2.646 12 S HA 0.179 4.646 4.470 -0.006 0.000 0.276 12 S C 0.936 175.536 174.600 0.000 0.000 1.222 12 S CA -1.004 57.193 58.200 -0.004 0.000 1.014 12 S CB 3.136 66.336 63.200 -0.000 0.000 0.991 12 S HN 0.387 9.048 8.310 -0.007 -0.354 0.533 13 A N 2.035 124.856 122.820 0.002 0.000 1.978 13 A HA -0.314 4.009 4.320 0.004 0.000 0.220 13 A C 1.897 179.487 177.584 0.011 0.000 1.170 13 A CA 3.194 55.234 52.037 0.005 0.000 0.636 13 A CB -0.457 18.546 19.000 0.004 0.000 0.810 13 A HN 0.625 8.775 8.150 0.001 0.000 0.448 14 A N -1.617 121.210 122.820 0.012 0.000 1.898 14 A HA -0.319 4.012 4.320 0.018 0.000 0.216 14 A C 2.148 179.747 177.584 0.025 0.000 1.181 14 A CA 2.772 54.819 52.037 0.017 0.000 0.620 14 A CB -0.746 18.263 19.000 0.015 0.000 0.819 14 A HN -0.005 8.136 8.150 0.009 0.014 0.442 15 E N -1.215 118.999 120.200 0.023 0.000 2.051 15 E HA -0.468 3.908 4.350 0.043 0.000 0.192 15 E C 2.664 179.290 176.600 0.043 0.000 0.991 15 E CA 3.245 59.664 56.400 0.033 0.000 0.799 15 E CB -0.183 29.528 29.700 0.018 0.000 0.748 15 E HN -0.533 7.748 8.360 0.015 0.088 0.449 16 K N -0.941 119.475 120.400 0.026 0.000 2.020 16 K HA -0.305 4.030 4.320 0.024 0.000 0.212 16 K C 2.743 179.369 176.600 0.043 0.000 1.050 16 K CA 3.491 59.793 56.287 0.025 0.000 0.929 16 K CB -0.101 32.404 32.500 0.008 0.000 0.714 16 K HN -0.207 8.052 8.250 0.015 0.000 0.443 17 T N 1.312 115.889 114.554 0.037 0.000 2.635 17 T HA -0.428 3.945 4.350 0.039 0.000 0.267 17 T C 1.904 176.637 174.700 0.054 0.000 1.040 17 T CA 4.771 66.896 62.100 0.040 0.000 1.156 17 T CB -0.352 68.534 68.868 0.030 0.000 0.863 17 T HN -0.071 8.186 8.240 0.028 0.000 0.430 18 K N 1.328 121.762 120.400 0.057 0.000 2.103 18 K HA -0.116 4.235 4.320 0.052 0.000 0.204 18 K C 2.578 179.235 176.600 0.096 0.000 1.052 18 K CA 2.628 58.954 56.287 0.065 0.000 0.945 18 K CB -0.398 32.136 32.500 0.057 0.000 0.722 18 K HN -0.459 7.822 8.250 0.052 0.000 0.443 19 I N 1.110 121.760 120.570 0.134 0.000 2.163 19 I HA -0.550 3.793 4.170 0.288 0.000 0.243 19 I C 1.823 178.065 176.117 0.208 0.000 1.085 19 I CA 4.558 65.994 61.300 0.227 0.000 1.347 19 I CB -0.159 37.976 38.000 0.226 0.000 1.044 19 I HN 0.468 8.640 8.210 0.113 0.107 0.408 20 R N -1.993 118.598 120.500 0.152 0.000 2.096 20 R HA -0.491 3.981 4.340 0.220 0.000 0.235 20 R C 2.549 178.938 176.300 0.149 0.000 1.127 20 R CA 4.033 60.229 56.100 0.160 0.000 0.968 20 R CB -0.107 30.254 30.300 0.102 0.000 0.861 20 R HN 0.025 8.363 8.270 0.113 0.000 0.440 21 S N -0.537 115.222 115.700 0.097 0.000 2.395 21 S HA -0.117 4.387 4.470 0.057 0.000 0.225 21 S C 1.232 175.858 174.600 0.043 0.000 1.027 21 S CA 2.872 61.108 58.200 0.060 0.000 0.965 21 S CB -0.066 63.157 63.200 0.038 0.000 0.812 21 S HN -0.482 7.880 8.310 0.086 0.000 0.482 22 A N 1.601 124.448 122.820 0.045 0.000 1.970 22 A HA -0.131 4.166 4.320 -0.039 0.000 0.216 22 A C 1.121 178.706 177.584 0.001 0.000 1.170 22 A CA 2.451 54.478 52.037 -0.016 0.000 0.645 22 A CB -0.163 18.793 19.000 -0.073 0.000 0.816 22 A HN -0.015 8.175 8.150 0.067 0.000 0.447 23 W N -0.979 120.267 121.300 -0.090 0.000 2.409 23 W HA -0.398 4.199 4.660 -0.105 0.000 0.299 23 W C 0.617 177.154 176.519 0.029 0.000 1.203 23 W CA 2.336 59.654 57.345 -0.044 0.000 1.298 23 W CB 0.875 30.352 29.460 0.028 0.000 1.127 23 W HN -0.016 8.326 8.180 0.269 0.000 0.528 24 A N -0.147 122.639 122.820 -0.056 0.000 1.882 24 A HA -0.425 3.880 4.320 -0.025 0.000 0.220 24 A C -1.109 176.373 177.584 -0.169 0.000 1.253 24 A CA 4.986 56.976 52.037 -0.078 0.000 0.664 24 A CB -3.006 15.999 19.000 0.007 0.000 0.838 24 A HN -0.216 7.996 8.150 0.105 0.000 0.460 25 P HA -0.132 4.218 4.420 -0.117 0.000 0.218 25 P C 1.225 178.386 177.300 -0.232 0.000 1.149 25 P CA 2.375 65.381 63.100 -0.155 0.000 0.817 25 P CB -0.457 31.175 31.700 -0.114 0.000 0.785 26 V N -1.261 118.433 119.914 -0.367 0.000 2.358 26 V HA -0.390 3.556 4.120 -0.289 0.000 0.246 26 V C 1.793 177.603 176.094 -0.474 0.000 1.047 26 V CA 3.582 65.613 62.300 -0.448 0.000 1.035 26 V CB -0.653 30.845 31.823 -0.542 0.000 0.658 26 V HN -0.546 7.304 8.190 -0.403 0.098 0.452 27 Y N -0.396 119.400 120.300 -0.840 0.000 2.181 27 Y HA -0.431 3.857 4.550 -0.436 0.000 0.288 27 Y C 2.633 178.458 175.900 -0.125 0.000 1.146 27 Y CA 2.917 60.702 58.100 -0.525 0.000 1.164 27 Y CB 0.096 38.232 38.460 -0.541 0.000 0.982 27 Y HN -0.021 7.734 8.280 -0.875 0.000 0.515 28 S N -2.200 113.384 115.700 -0.193 0.000 2.428 28 S HA -0.226 4.111 4.470 -0.223 0.000 0.230 28 S C 0.814 175.351 174.600 -0.105 0.000 1.014 28 S CA 3.108 61.218 58.200 -0.149 0.000 0.957 28 S CB -0.053 63.102 63.200 -0.076 0.000 0.784 28 S HN -0.335 7.884 8.310 -0.153 0.000 0.499 29 D N 2.243 122.553 120.400 -0.150 0.000 2.561 29 D HA 0.318 4.806 4.640 -0.253 0.000 0.232 29 D C 0.184 176.328 176.300 -0.260 0.000 1.198 29 D CA -0.028 53.848 54.000 -0.207 0.000 0.826 29 D CB -0.452 40.240 40.800 -0.180 0.000 0.992 29 D HN -0.482 7.761 8.370 -0.173 0.023 0.490 30 Y N -1.663 118.488 120.300 -0.248 0.000 2.165 30 Y HA -0.318 4.129 4.550 -0.172 0.000 0.286 30 Y C 1.454 177.258 175.900 -0.161 0.000 1.155 30 Y CA 2.365 60.347 58.100 -0.197 0.000 1.164 30 Y CB -1.443 36.888 38.460 -0.215 0.000 0.978 30 Y HN -0.786 7.501 8.280 0.119 0.064 0.513 31 E N -1.608 117.901 120.200 -1.153 0.000 2.209 31 E HA -0.273 3.743 4.350 -0.555 0.000 0.196 31 E C 1.142 177.496 176.600 -0.409 0.000 0.993 31 E CA 2.512 58.458 56.400 -0.756 0.000 0.819 31 E CB -0.843 28.381 29.700 -0.794 0.000 0.745 31 E HN 0.446 7.626 8.360 -1.968 0.000 0.477 32 T N -0.588 113.760 114.554 -0.343 0.000 2.988 32 T HA 0.017 4.244 4.350 -0.205 0.000 0.240 32 T C 1.300 175.903 174.700 -0.161 0.000 1.014 32 T CA 3.683 65.649 62.100 -0.223 0.000 1.155 32 T CB 1.118 69.870 68.868 -0.195 0.000 0.872 32 T HN -0.369 7.386 8.240 -0.394 0.249 0.440 33 S N 2.185 117.792 115.700 -0.154 0.000 2.383 33 S HA -0.270 4.142 4.470 -0.096 0.000 0.227 33 S C 2.309 176.869 174.600 -0.066 0.000 1.026 33 S CA 3.917 62.054 58.200 -0.104 0.000 0.981 33 S CB -0.307 62.823 63.200 -0.115 0.000 0.818 33 S HN 0.482 8.680 8.310 -0.186 0.000 0.472 34 G N 1.637 110.404 108.800 -0.055 0.000 2.446 34 G HA2 -0.271 3.704 3.960 0.025 0.000 0.217 34 G HA3 -0.271 3.763 3.960 0.010 -0.068 0.217 34 G C 1.116 175.985 174.900 -0.052 0.000 1.168 34 G CA 2.233 47.325 45.100 -0.014 0.000 0.771 34 G HN 0.161 8.288 8.290 -0.080 0.114 0.551 35 V N 1.742 121.601 119.914 -0.092 0.000 2.295 35 V HA -0.425 3.633 4.120 -0.104 0.000 0.246 35 V C 1.503 177.544 176.094 -0.088 0.000 1.049 35 V CA 3.784 66.022 62.300 -0.104 0.000 1.024 35 V CB -0.472 31.273 31.823 -0.129 0.000 0.648 35 V HN -0.497 7.623 8.190 -0.116 0.000 0.447 36 D N 0.300 120.653 120.400 -0.079 0.000 2.116 36 D HA -0.308 4.297 4.640 -0.059 0.000 0.193 36 D C 2.580 178.852 176.300 -0.046 0.000 0.998 36 D CA 4.116 58.080 54.000 -0.060 0.000 0.836 36 D CB 0.030 40.795 40.800 -0.058 0.000 0.951 36 D HN -0.620 7.698 8.370 -0.087 0.000 0.449 37 I N -0.342 120.203 120.570 -0.042 0.000 2.179 37 I HA -0.449 3.715 4.170 -0.009 0.000 0.242 37 I C 2.017 178.096 176.117 -0.064 0.000 1.088 37 I CA 4.211 65.493 61.300 -0.031 0.000 1.357 37 I CB 0.084 38.080 38.000 -0.007 0.000 1.051 37 I HN -0.161 8.024 8.210 -0.042 0.000 0.409 38 L N -0.668 120.480 121.223 -0.125 0.000 2.056 38 L HA -0.290 3.834 4.340 -0.360 0.000 0.207 38 L C 1.877 178.604 176.870 -0.239 0.000 1.078 38 L CA 3.383 58.059 54.840 -0.273 0.000 0.749 38 L CB -0.742 41.156 42.059 -0.269 0.000 0.901 38 L HN -0.698 7.469 8.230 -0.104 0.000 0.433 39 V N -0.258 119.595 119.914 -0.102 0.000 2.261 39 V HA -0.594 3.530 4.120 0.007 0.000 0.246 39 V C 2.156 178.244 176.094 -0.009 0.000 1.047 39 V CA 4.642 66.922 62.300 -0.033 0.000 1.015 39 V CB -0.960 30.841 31.823 -0.037 0.000 0.642 39 V HN 0.198 8.331 8.190 -0.094 0.000 0.446 40 K N -0.886 119.510 120.400 -0.007 0.000 2.063 40 K HA -0.286 4.048 4.320 0.024 0.000 0.208 40 K C 2.767 179.410 176.600 0.070 0.000 1.048 40 K CA 3.174 59.479 56.287 0.029 0.000 0.928 40 K CB -0.240 32.281 32.500 0.034 0.000 0.713 40 K HN -0.152 8.086 8.250 -0.021 0.000 0.442 41 F N 2.148 122.010 119.950 -0.146 0.000 2.046 41 F HA -0.353 4.128 4.527 -0.077 0.000 0.297 41 F C 1.833 177.591 175.800 -0.071 0.000 1.123 41 F CA 2.558 60.452 58.000 -0.176 0.000 1.199 41 F CB -0.033 38.748 39.000 -0.364 0.000 0.972 41 F HN -0.068 8.208 8.300 0.076 0.070 0.474 42 F N -4.755 115.066 119.950 -0.214 0.000 2.293 42 F HA -0.147 4.054 4.527 -0.543 0.000 0.300 42 F C 2.150 177.832 175.800 -0.196 0.000 1.086 42 F CA 0.823 58.631 58.000 -0.320 0.000 1.375 42 F CB -0.790 38.068 39.000 -0.236 0.000 1.045 42 F HN 0.156 8.281 8.300 -0.291 0.000 0.516 43 T N -4.166 110.418 114.554 0.051 0.000 2.942 43 T HA -0.196 4.167 4.350 0.022 0.000 0.265 43 T C 1.630 176.333 174.700 0.005 0.000 1.062 43 T CA 3.046 65.160 62.100 0.023 0.000 1.139 43 T CB -0.081 68.799 68.868 0.021 0.000 0.883 43 T HN -0.172 8.094 8.240 0.042 0.000 0.468 44 S N 1.553 117.256 115.700 0.004 0.000 2.470 44 S HA -0.060 4.423 4.470 0.021 0.000 0.225 44 S C 0.871 175.469 174.600 -0.004 0.000 1.006 44 S CA 2.120 60.330 58.200 0.017 0.000 0.934 44 S CB 1.152 64.383 63.200 0.052 0.000 0.778 44 S HN -0.439 7.875 8.310 0.007 0.000 0.517 45 T N 3.998 118.498 114.554 -0.090 0.000 3.410 45 T HA 0.438 4.774 4.350 -0.024 0.000 0.328 45 T C -1.189 173.404 174.700 -0.179 0.000 1.567 45 T CA -1.901 60.116 62.100 -0.138 0.000 1.626 45 T CB 0.154 68.868 68.868 -0.257 0.000 0.939 45 T HN -0.172 7.888 8.240 -0.144 0.093 0.656 46 P HA -0.074 4.409 4.420 -0.076 -0.109 0.220 46 P C 1.115 178.371 177.300 -0.074 0.000 1.148 46 P CA 1.676 64.735 63.100 -0.068 0.000 0.803 46 P CB 0.283 31.959 31.700 -0.040 0.000 0.782 47 A N -1.343 121.451 122.820 -0.044 0.000 1.940 47 A HA -0.204 4.111 4.320 -0.008 0.000 0.219 47 A C 1.929 179.482 177.584 -0.052 0.000 1.176 47 A CA 2.386 54.418 52.037 -0.009 0.000 0.631 47 A CB -1.080 17.997 19.000 0.129 0.000 0.814 47 A HN 0.265 8.392 8.150 -0.015 0.014 0.446 48 A N -2.699 119.994 122.820 -0.213 0.000 1.972 48 A HA -0.361 3.795 4.320 -0.274 0.000 0.219 48 A C 1.613 179.399 177.584 0.337 0.000 1.169 48 A CA 2.287 54.234 52.037 -0.150 0.000 0.635 48 A CB -0.842 17.873 19.000 -0.474 0.000 0.810 48 A HN -0.388 7.484 8.150 -0.270 0.116 0.446 49 Q N -1.547 118.294 119.800 0.068 0.000 2.226 49 Q HA -0.269 3.860 4.340 -0.352 0.000 0.204 49 Q C 2.336 178.352 176.000 0.026 0.000 0.975 49 Q CA 2.858 58.535 55.803 -0.210 0.000 0.866 49 Q CB -0.115 28.221 28.738 -0.670 0.000 0.915 49 Q HN -0.501 7.711 8.270 -0.064 0.020 0.440 50 E N -1.404 118.769 120.200 -0.045 0.000 2.333 50 E HA -0.221 4.046 4.350 -0.139 0.000 0.198 50 E C 1.157 177.620 176.600 -0.229 0.000 1.007 50 E CA 1.718 58.010 56.400 -0.180 0.000 0.845 50 E CB -0.507 28.989 29.700 -0.339 0.000 0.766 50 E HN -0.598 7.701 8.360 -0.062 0.024 0.507 51 F N -3.303 116.643 119.950 -0.006 0.000 2.811 51 F HA -0.084 4.375 4.527 -0.113 0.000 0.301 51 F C 0.264 175.817 175.800 -0.411 0.000 1.151 51 F CA 1.250 59.151 58.000 -0.165 0.000 1.412 51 F CB 0.454 39.338 39.000 -0.192 0.000 1.113 51 F HN -0.847 7.596 8.300 0.311 0.044 0.579 52 F N -0.913 119.051 119.950 0.023 0.000 2.359 52 F HA 0.463 4.834 4.527 -0.260 0.000 0.369 52 F C -1.164 174.462 175.800 -0.290 0.000 1.084 52 F CA -3.295 54.586 58.000 -0.199 0.000 1.096 52 F CB -0.022 38.893 39.000 -0.143 0.000 1.335 52 F HN -0.464 7.795 8.300 0.246 0.189 0.457 53 P HA -0.172 4.195 4.420 -0.088 0.000 0.217 53 P C 1.026 178.236 177.300 -0.151 0.000 1.150 53 P CA 1.805 64.830 63.100 -0.124 0.000 0.832 53 P CB 0.369 32.007 31.700 -0.104 0.000 0.787 54 K N -3.111 117.114 120.400 -0.293 0.000 2.280 54 K HA -0.181 4.068 4.320 -0.119 0.000 0.202 54 K C 0.428 176.951 176.600 -0.127 0.000 1.047 54 K CA 1.972 58.093 56.287 -0.278 0.000 0.942 54 K CB -0.381 31.893 32.500 -0.377 0.000 0.739 54 K HN 0.056 8.064 8.250 -0.385 0.012 0.457 55 F N -4.581 115.368 119.950 -0.002 0.000 2.639 55 F HA 0.150 4.650 4.527 -0.046 0.000 0.300 55 F C -0.470 175.271 175.800 -0.098 0.000 1.109 55 F CA -2.669 55.288 58.000 -0.071 0.000 1.335 55 F CB -0.974 37.913 39.000 -0.188 0.000 1.014 55 F HN -0.813 7.139 8.300 -0.332 0.149 0.537 56 K N 1.427 121.861 120.400 0.056 0.000 2.350 56 K HA -0.131 4.181 4.320 -0.014 0.000 0.279 56 K C 1.077 177.687 176.600 0.016 0.000 1.027 56 K CA 1.882 58.172 56.287 0.006 0.000 0.969 56 K CB 0.023 32.513 32.500 -0.017 0.000 0.954 56 K HN -0.575 7.624 8.250 0.020 0.064 0.474 57 G N 1.100 109.897 108.800 -0.004 0.000 2.175 57 G HA2 -0.345 3.608 3.960 -0.011 0.000 0.244 57 G HA3 -0.345 3.619 3.960 0.007 0.000 0.244 57 G C -0.782 174.117 174.900 -0.003 0.000 0.982 57 G CA -0.189 44.910 45.100 -0.002 0.000 0.641 57 G HN 0.378 8.655 8.290 -0.021 0.000 0.527 58 L N 0.871 122.091 121.223 -0.006 0.000 2.270 58 L HA 0.057 4.739 4.340 -0.014 -0.350 0.286 58 L C -0.293 176.548 176.870 -0.048 0.000 1.059 58 L CA -0.654 54.173 54.840 -0.022 0.000 0.839 58 L CB -0.205 41.840 42.059 -0.023 0.000 1.221 58 L HN -0.615 7.566 8.230 -0.003 0.048 0.431 59 T N -0.297 114.235 114.554 -0.036 0.000 3.022 59 T HA 0.163 4.483 4.350 -0.051 0.000 0.250 59 T C 0.506 175.187 174.700 -0.032 0.000 1.060 59 T CA -0.278 61.799 62.100 -0.038 0.000 1.013 59 T CB 1.453 70.304 68.868 -0.029 0.000 0.982 59 T HN 0.531 9.303 8.240 -0.025 -0.547 0.508 60 T N -1.192 113.346 114.554 -0.027 0.000 2.916 60 T HA 0.210 4.549 4.350 -0.018 0.000 0.292 60 T C 0.367 175.055 174.700 -0.021 0.000 1.055 60 T CA -2.765 59.323 62.100 -0.021 0.000 1.009 60 T CB 3.287 72.145 68.868 -0.018 0.000 1.118 60 T HN -0.882 7.601 8.240 -0.028 -0.259 0.497 61 A N 2.578 125.389 122.820 -0.015 0.000 1.892 61 A HA -0.391 3.924 4.320 -0.009 0.000 0.218 61 A C 1.398 178.968 177.584 -0.024 0.000 1.188 61 A CA 3.467 55.495 52.037 -0.014 0.000 0.631 61 A CB -1.079 17.914 19.000 -0.012 0.000 0.822 61 A HN 0.713 8.856 8.150 -0.013 0.000 0.447 62 D N -2.542 117.844 120.400 -0.023 0.000 2.144 62 D HA -0.262 4.360 4.640 -0.029 0.000 0.199 62 D C 2.782 179.065 176.300 -0.028 0.000 0.984 62 D CA 3.552 57.536 54.000 -0.026 0.000 0.834 62 D CB -0.569 40.218 40.800 -0.021 0.000 0.955 62 D HN 0.320 8.679 8.370 -0.019 -0.001 0.465 63 E N -0.088 120.096 120.200 -0.026 0.000 2.072 63 E HA -0.254 4.084 4.350 -0.019 0.000 0.191 63 E C 2.531 179.109 176.600 -0.037 0.000 0.985 63 E CA 2.378 58.763 56.400 -0.025 0.000 0.801 63 E CB 0.179 29.867 29.700 -0.020 0.000 0.750 63 E HN -0.467 7.782 8.360 -0.024 0.098 0.452 64 L N -0.899 120.295 121.223 -0.048 0.000 1.994 64 L HA -0.348 3.927 4.340 -0.108 0.000 0.208 64 L C 2.651 179.472 176.870 -0.081 0.000 1.071 64 L CA 3.047 57.840 54.840 -0.078 0.000 0.745 64 L CB -0.176 41.853 42.059 -0.051 0.000 0.892 64 L HN 0.153 8.359 8.230 -0.040 0.000 0.431 65 K N -2.624 117.738 120.400 -0.063 0.000 2.113 65 K HA -0.330 3.943 4.320 -0.078 0.000 0.208 65 K C 1.171 177.728 176.600 -0.073 0.000 1.047 65 K CA 2.681 58.927 56.287 -0.069 0.000 0.928 65 K CB 0.039 32.506 32.500 -0.055 0.000 0.716 65 K HN 0.161 8.269 8.250 -0.050 0.112 0.446 66 K N -5.036 115.330 120.400 -0.056 0.000 2.358 66 K HA 0.108 4.394 4.320 -0.058 0.000 0.197 66 K C -0.620 175.960 176.600 -0.033 0.000 1.025 66 K CA -0.720 55.539 56.287 -0.047 0.000 1.104 66 K CB 0.381 32.862 32.500 -0.031 0.000 0.855 66 K HN -0.659 7.437 8.250 -0.048 0.125 0.531 67 S N 1.234 116.913 115.700 -0.035 0.000 2.499 67 S HA -0.035 4.451 4.470 0.027 0.000 0.275 67 S C 0.580 175.186 174.600 0.010 0.000 1.257 67 S CA -0.255 57.948 58.200 0.005 0.000 1.050 67 S CB 1.199 64.404 63.200 0.009 0.000 0.937 67 S HN -0.666 7.496 8.310 -0.054 0.116 0.490 68 A N 7.723 130.579 122.820 0.060 0.000 2.015 68 A HA -0.241 4.034 4.320 -0.074 0.000 0.219 68 A C 1.448 179.142 177.584 0.184 0.000 1.163 68 A CA 2.451 54.529 52.037 0.069 0.000 0.646 68 A CB -0.358 18.766 19.000 0.206 0.000 0.806 68 A HN 0.890 9.090 8.150 0.083 0.000 0.448 69 D N -0.298 120.257 120.400 0.258 0.000 2.097 69 D HA -0.268 4.645 4.640 0.455 0.000 0.195 69 D C 2.365 178.938 176.300 0.454 0.000 0.989 69 D CA 3.812 58.054 54.000 0.404 0.000 0.827 69 D CB -0.219 40.836 40.800 0.425 0.000 0.966 69 D HN -0.518 7.951 8.370 0.207 0.026 0.456 70 V N 0.258 120.289 119.914 0.196 0.000 2.295 70 V HA -0.419 3.603 4.120 -0.164 0.000 0.246 70 V C 1.814 177.931 176.094 0.039 0.000 1.049 70 V CA 3.886 66.149 62.300 -0.061 0.000 1.024 70 V CB -0.706 30.946 31.823 -0.285 0.000 0.648 70 V HN -0.199 8.055 8.190 0.106 0.000 0.447 71 R N 0.087 120.547 120.500 -0.067 0.000 2.083 71 R HA -0.333 3.905 4.340 -0.169 0.000 0.237 71 R C 2.418 178.609 176.300 -0.181 0.000 1.137 71 R CA 3.974 59.941 56.100 -0.221 0.000 0.951 71 R CB -0.118 29.918 30.300 -0.439 0.000 0.851 71 R HN -0.601 7.551 8.270 -0.081 0.069 0.434 72 W N -3.740 117.658 121.300 0.163 0.000 2.388 72 W HA -0.269 4.482 4.660 0.151 0.000 0.294 72 W C 2.554 179.197 176.519 0.208 0.000 1.212 72 W CA 2.999 60.449 57.345 0.174 0.000 1.271 72 W CB -0.292 29.264 29.460 0.159 0.000 1.126 72 W HN 0.158 8.347 8.180 0.015 0.000 0.535 73 H N 0.014 119.316 119.070 0.386 0.000 2.326 73 H HA -0.403 4.352 4.556 0.331 0.000 0.301 73 H C 2.009 177.494 175.328 0.261 0.000 1.081 73 H CA 3.638 59.897 56.048 0.353 0.000 1.334 73 H CB 0.272 30.348 29.762 0.522 0.000 1.385 73 H HN -0.286 8.335 8.280 0.568 0.000 0.504 74 A N -1.910 120.996 122.820 0.142 0.000 1.948 74 A HA -0.392 3.927 4.320 -0.001 0.000 0.220 74 A C 1.512 179.134 177.584 0.062 0.000 1.177 74 A CA 3.361 55.423 52.037 0.042 0.000 0.636 74 A CB -0.769 18.246 19.000 0.025 0.000 0.815 74 A HN 0.302 8.590 8.150 0.228 0.000 0.449 75 E N -1.920 118.358 120.200 0.129 0.000 2.150 75 E HA -0.433 4.059 4.350 0.237 0.000 0.193 75 E C 2.016 178.700 176.600 0.140 0.000 0.985 75 E CA 2.872 59.390 56.400 0.197 0.000 0.814 75 E CB -0.235 29.639 29.700 0.289 0.000 0.752 75 E HN -0.369 8.071 8.360 0.148 0.009 0.466 76 R N -2.400 118.152 120.500 0.088 0.000 2.115 76 R HA -0.220 4.178 4.340 0.097 0.000 0.230 76 R C 2.499 178.820 176.300 0.036 0.000 1.111 76 R CA 3.321 59.454 56.100 0.055 0.000 0.976 76 R CB -0.076 30.240 30.300 0.026 0.000 0.870 76 R HN -0.494 7.711 8.270 0.074 0.110 0.445 77 I N -0.034 120.530 120.570 -0.010 0.000 2.286 77 I HA -0.372 3.826 4.170 0.046 0.000 0.245 77 I C 1.783 177.982 176.117 0.137 0.000 1.104 77 I CA 3.361 64.684 61.300 0.040 0.000 1.397 77 I CB -0.176 37.833 38.000 0.015 0.000 1.072 77 I HN -0.911 7.138 8.210 -0.067 0.120 0.417 78 I N -0.486 120.206 120.570 0.203 0.000 2.252 78 I HA -0.555 3.910 4.170 0.491 0.000 0.245 78 I C 1.989 178.341 176.117 0.392 0.000 1.102 78 I CA 3.158 64.686 61.300 0.381 0.000 1.385 78 I CB -1.426 36.802 38.000 0.381 0.000 1.064 78 I HN -0.215 8.094 8.210 0.165 0.000 0.414 79 N N -0.276 118.586 118.700 0.271 0.000 2.223 79 N HA -0.376 4.559 4.740 0.326 0.000 0.185 79 N C 1.758 177.340 175.510 0.121 0.000 1.016 79 N CA 3.210 56.397 53.050 0.227 0.000 0.863 79 N CB -0.153 38.432 38.487 0.164 0.000 0.983 79 N HN 0.142 8.648 8.380 0.211 0.000 0.429 80 A N 0.346 123.222 122.820 0.092 0.000 1.929 80 A HA -0.156 4.175 4.320 0.017 0.000 0.216 80 A C 1.517 179.072 177.584 -0.048 0.000 1.176 80 A CA 2.624 54.677 52.037 0.026 0.000 0.628 80 A CB -0.258 18.765 19.000 0.037 0.000 0.816 80 A HN -0.610 7.498 8.150 0.110 0.108 0.444 81 V N -1.252 118.629 119.914 -0.055 0.000 2.358 81 V HA -0.485 3.469 4.120 -0.276 0.000 0.246 81 V C 1.675 177.519 176.094 -0.416 0.000 1.047 81 V CA 4.347 66.489 62.300 -0.264 0.000 1.035 81 V CB -0.800 30.829 31.823 -0.324 0.000 0.658 81 V HN -0.467 7.751 8.190 0.047 0.000 0.452 82 D N -0.414 119.880 120.400 -0.175 0.000 2.149 82 D HA -0.348 4.083 4.640 -0.347 0.000 0.198 82 D C 1.768 177.937 176.300 -0.218 0.000 0.990 82 D CA 3.863 57.750 54.000 -0.187 0.000 0.839 82 D CB -0.040 40.630 40.800 -0.216 0.000 0.948 82 D HN 0.164 8.579 8.370 0.078 0.002 0.460 83 D N -0.696 119.619 120.400 -0.142 0.000 2.117 83 D HA -0.288 4.295 4.640 -0.095 0.000 0.197 83 D C 2.135 178.350 176.300 -0.142 0.000 0.987 83 D CA 3.012 56.945 54.000 -0.111 0.000 0.829 83 D CB -0.396 40.367 40.800 -0.062 0.000 0.961 83 D HN -0.482 7.727 8.370 -0.095 0.105 0.460 84 A N -0.747 121.959 122.820 -0.190 0.000 1.873 84 A HA -0.294 3.929 4.320 -0.161 0.000 0.215 84 A C 1.238 178.684 177.584 -0.230 0.000 1.186 84 A CA 2.721 54.633 52.037 -0.207 0.000 0.616 84 A CB -0.200 18.650 19.000 -0.250 0.000 0.823 84 A HN -0.766 7.172 8.150 -0.206 0.089 0.442 85 V N -1.612 118.106 119.914 -0.328 0.000 2.233 85 V HA -0.527 3.440 4.120 -0.256 0.000 0.247 85 V C 2.388 178.386 176.094 -0.161 0.000 1.050 85 V CA 3.225 65.346 62.300 -0.298 0.000 1.010 85 V CB -0.702 30.817 31.823 -0.507 0.000 0.637 85 V HN -0.171 7.766 8.190 -0.423 0.000 0.444 86 A N -1.915 120.822 122.820 -0.138 0.000 1.997 86 A HA -0.292 3.997 4.320 -0.052 0.000 0.221 86 A C 0.922 178.466 177.584 -0.067 0.000 1.172 86 A CA 2.647 54.636 52.037 -0.080 0.000 0.645 86 A CB -0.500 18.453 19.000 -0.079 0.000 0.813 86 A HN -0.285 7.759 8.150 -0.178 0.000 0.454 87 S N -3.334 112.316 115.700 -0.083 0.000 2.575 87 S HA 0.134 4.571 4.470 -0.054 0.000 0.237 87 S C 1.119 175.674 174.600 -0.074 0.000 0.975 87 S CA 0.509 58.667 58.200 -0.071 0.000 0.960 87 S CB -0.073 63.082 63.200 -0.076 0.000 0.822 87 S HN -0.737 7.349 8.310 -0.111 0.157 0.472 88 M N 1.582 121.135 119.600 -0.079 0.000 2.202 88 M HA -0.293 4.133 4.480 -0.091 0.000 0.262 88 M C 0.083 176.350 176.300 -0.055 0.000 1.063 88 M CA 3.925 59.180 55.300 -0.075 0.000 1.097 88 M CB 0.151 32.710 32.600 -0.069 0.000 1.382 88 M HN -0.661 7.528 8.290 -0.080 0.052 0.413 89 D N -5.464 114.910 120.400 -0.043 0.000 2.355 89 D HA 0.010 4.631 4.640 -0.031 0.000 0.218 89 D C -0.360 175.921 176.300 -0.032 0.000 1.004 89 D CA 0.825 54.805 54.000 -0.033 0.000 0.880 89 D CB 0.181 40.967 40.800 -0.023 0.000 0.911 89 D HN -0.027 8.302 8.370 -0.042 0.016 0.528 90 D N 0.604 120.982 120.400 -0.037 0.000 2.412 90 D HA 0.333 4.955 4.640 -0.029 0.000 0.276 90 D C -0.034 176.242 176.300 -0.040 0.000 1.196 90 D CA -1.234 52.745 54.000 -0.034 0.000 0.905 90 D CB 0.129 40.911 40.800 -0.030 0.000 1.081 90 D HN -0.634 7.538 8.370 -0.044 0.171 0.502 91 T N 4.969 119.499 114.554 -0.040 0.000 2.737 91 T HA -0.429 3.889 4.350 -0.053 0.000 0.269 91 T C 1.216 175.892 174.700 -0.041 0.000 1.040 91 T CA 4.453 66.526 62.100 -0.044 0.000 1.142 91 T CB 0.241 69.085 68.868 -0.040 0.000 0.861 91 T HN 0.397 8.615 8.240 -0.036 0.000 0.456 92 E N 0.250 120.430 120.200 -0.034 0.000 2.072 92 E HA -0.309 4.023 4.350 -0.030 0.000 0.191 92 E C 1.709 178.290 176.600 -0.032 0.000 0.985 92 E CA 2.839 59.221 56.400 -0.030 0.000 0.801 92 E CB -0.111 29.575 29.700 -0.024 0.000 0.750 92 E HN -0.302 8.123 8.360 -0.031 -0.083 0.452 93 K N -0.418 119.963 120.400 -0.033 0.000 2.001 93 K HA -0.251 4.052 4.320 -0.028 0.000 0.208 93 K C 2.139 178.713 176.600 -0.043 0.000 1.048 93 K CA 2.760 59.027 56.287 -0.034 0.000 0.932 93 K CB -0.073 32.408 32.500 -0.032 0.000 0.715 93 K HN -0.590 7.832 8.250 -0.033 -0.191 0.437 94 M N 0.212 119.780 119.600 -0.053 0.000 2.226 94 M HA -0.541 3.894 4.480 -0.076 0.000 0.257 94 M C 1.780 178.040 176.300 -0.066 0.000 1.070 94 M CA 4.168 59.426 55.300 -0.069 0.000 1.087 94 M CB 0.030 32.582 32.600 -0.081 0.000 1.278 94 M HN -0.049 8.209 8.290 -0.052 0.000 0.426 95 S N -1.425 114.240 115.700 -0.059 0.000 2.365 95 S HA -0.448 3.983 4.470 -0.064 0.000 0.225 95 S C 2.101 176.673 174.600 -0.046 0.000 1.039 95 S CA 3.905 62.072 58.200 -0.055 0.000 1.033 95 S CB -0.227 62.946 63.200 -0.046 0.000 0.887 95 S HN -0.187 8.090 8.310 -0.056 0.000 0.447 96 M N 1.933 121.510 119.600 -0.038 0.000 2.073 96 M HA -0.423 4.041 4.480 -0.027 0.000 0.258 96 M C 1.771 178.056 176.300 -0.026 0.000 1.070 96 M CA 4.159 59.441 55.300 -0.029 0.000 1.103 96 M CB -0.053 32.533 32.600 -0.025 0.000 1.321 96 M HN -0.626 7.641 8.290 -0.038 0.000 0.405 97 K N -1.393 118.990 120.400 -0.028 0.000 2.103 97 K HA -0.245 4.070 4.320 -0.008 0.000 0.204 97 K C 2.868 179.455 176.600 -0.022 0.000 1.052 97 K CA 2.995 59.270 56.287 -0.019 0.000 0.945 97 K CB -0.062 32.427 32.500 -0.019 0.000 0.722 97 K HN -0.770 7.460 8.250 -0.033 0.000 0.443 98 L N -0.907 120.288 121.223 -0.046 0.000 2.109 98 L HA -0.339 3.966 4.340 -0.058 0.000 0.207 98 L C 2.117 178.953 176.870 -0.057 0.000 1.086 98 L CA 2.907 57.707 54.840 -0.066 0.000 0.760 98 L CB -0.346 41.653 42.059 -0.102 0.000 0.910 98 L HN -0.568 7.630 8.230 -0.054 0.000 0.437 99 R N -1.126 119.347 120.500 -0.045 0.000 2.096 99 R HA -0.314 4.002 4.340 -0.040 0.000 0.235 99 R C 2.667 178.954 176.300 -0.021 0.000 1.127 99 R CA 3.656 59.735 56.100 -0.035 0.000 0.968 99 R CB -0.382 29.900 30.300 -0.031 0.000 0.861 99 R HN 0.354 8.493 8.270 -0.044 0.104 0.440 100 N N -0.350 118.344 118.700 -0.011 0.000 2.120 100 N HA -0.239 4.495 4.740 -0.010 0.000 0.188 100 N C 2.084 177.614 175.510 0.033 0.000 1.024 100 N CA 3.055 56.106 53.050 0.002 0.000 0.852 100 N CB -0.238 38.254 38.487 0.008 0.000 1.003 100 N HN -0.572 7.710 8.380 -0.014 0.090 0.424 101 L N -0.654 120.606 121.223 0.062 0.000 2.093 101 L HA -0.193 4.283 4.340 0.227 0.000 0.208 101 L C 1.950 178.960 176.870 0.235 0.000 1.085 101 L CA 2.433 57.377 54.840 0.173 0.000 0.755 101 L CB -0.669 41.467 42.059 0.130 0.000 0.904 101 L HN -0.415 7.748 8.230 0.030 0.086 0.435 102 S N -0.429 115.311 115.700 0.066 0.000 2.359 102 S HA -0.327 4.280 4.470 0.059 -0.102 0.224 102 S C 2.260 176.874 174.600 0.023 0.000 1.035 102 S CA 4.109 62.338 58.200 0.048 0.000 1.018 102 S CB -0.528 62.668 63.200 -0.006 0.000 0.876 102 S HN 0.005 8.224 8.310 0.008 0.096 0.448 103 G N 0.409 109.190 108.800 -0.033 0.000 2.418 103 G HA2 -0.316 3.551 3.960 -0.155 0.000 0.217 103 G HA3 -0.316 3.590 3.960 -0.091 0.000 0.217 103 G C 1.005 175.807 174.900 -0.164 0.000 1.158 103 G CA 2.020 47.055 45.100 -0.109 0.000 0.771 103 G HN -0.452 7.828 8.290 -0.016 0.000 0.545 104 K N 2.646 122.962 120.400 -0.139 0.000 2.026 104 K HA -0.317 3.714 4.320 -0.482 0.000 0.208 104 K C 2.441 178.620 176.600 -0.700 0.000 1.048 104 K CA 3.244 59.277 56.287 -0.424 0.000 0.929 104 K CB -0.096 32.232 32.500 -0.287 0.000 0.713 104 K HN -0.415 7.813 8.250 -0.036 0.000 0.439 105 H N -0.914 118.070 119.070 -0.144 0.000 2.387 105 H HA -0.279 4.624 4.556 0.579 0.000 0.299 105 H C 2.021 177.372 175.328 0.038 0.000 1.090 105 H CA 4.214 60.396 56.048 0.223 0.000 1.332 105 H CB -0.113 29.999 29.762 0.583 0.000 1.386 105 H HN -0.224 8.237 8.280 0.302 0.000 0.516 106 A N -1.761 120.972 122.820 -0.146 0.000 1.903 106 A HA -0.082 4.102 4.320 -0.225 0.000 0.213 106 A C 1.912 179.351 177.584 -0.241 0.000 1.185 106 A CA 2.624 54.394 52.037 -0.445 0.000 0.628 106 A CB -0.143 18.104 19.000 -1.255 0.000 0.830 106 A HN -0.044 7.995 8.150 -0.185 0.000 0.446 107 K N -2.587 117.660 120.400 -0.254 0.000 2.323 107 K HA 0.077 4.313 4.320 -0.140 0.000 0.197 107 K C 1.487 177.961 176.600 -0.210 0.000 1.043 107 K CA 1.531 57.703 56.287 -0.192 0.000 0.997 107 K CB 0.016 32.414 32.500 -0.171 0.000 0.807 107 K HN 0.170 8.251 8.250 -0.282 0.000 0.497 108 S N -1.320 114.154 115.700 -0.377 0.000 2.444 108 S HA -0.001 4.322 4.470 -0.244 0.000 0.223 108 S C 1.516 175.935 174.600 -0.301 0.000 1.054 108 S CA 2.764 60.697 58.200 -0.445 0.000 0.947 108 S CB 1.282 64.073 63.200 -0.682 0.000 0.850 108 S HN -0.266 7.644 8.310 -0.487 0.107 0.527 109 F N -2.667 117.261 119.950 -0.036 0.000 2.698 109 F HA 0.098 4.600 4.527 -0.041 0.000 0.295 109 F C -0.791 175.030 175.800 0.034 0.000 1.124 109 F CA -0.194 57.784 58.000 -0.037 0.000 1.426 109 F CB 0.483 39.414 39.000 -0.115 0.000 1.120 109 F HN -0.611 7.163 8.300 -0.876 0.000 0.583 110 Q N -3.488 116.396 119.800 0.140 0.000 2.443 110 Q HA -0.362 4.300 4.340 0.125 -0.247 0.337 110 Q C -0.545 175.613 176.000 0.263 0.000 1.401 110 Q CA 0.338 56.243 55.803 0.169 0.000 0.943 110 Q CB -2.110 26.710 28.738 0.137 0.000 1.177 110 Q HN -0.356 7.870 8.270 -0.007 0.040 0.394 111 V N -6.426 113.647 119.914 0.266 0.000 2.904 111 V HA 0.208 4.299 4.120 -0.049 0.000 0.305 111 V C -0.153 175.884 176.094 -0.096 0.000 1.067 111 V CA -1.906 60.392 62.300 -0.003 0.000 1.044 111 V CB 1.161 32.982 31.823 -0.003 0.000 1.050 111 V HN -0.393 8.006 8.190 0.349 0.000 0.475 112 D N 2.113 122.236 120.400 -0.462 0.000 2.371 112 D HA 0.171 4.718 4.640 -0.156 0.000 0.256 112 D C 0.284 176.243 176.300 -0.569 0.000 1.193 112 D CA -2.723 51.089 54.000 -0.314 0.000 0.881 112 D CB 0.829 41.564 40.800 -0.107 0.000 1.143 112 D HN 0.237 7.862 8.370 -1.242 0.000 0.473 113 P HA -0.110 3.252 4.420 -1.763 0.000 0.236 113 P C 0.916 177.767 177.300 -0.748 0.000 1.177 113 P CA 1.030 63.483 63.100 -1.078 0.000 0.773 113 P CB 0.338 31.341 31.700 -1.162 0.000 0.878 114 E N 0.814 120.641 120.200 -0.623 0.000 2.267 114 E HA -0.280 3.862 4.350 -0.348 0.000 0.197 114 E C 0.733 177.040 176.600 -0.488 0.000 0.998 114 E CA 2.482 58.563 56.400 -0.531 0.000 0.830 114 E CB -0.729 28.599 29.700 -0.621 0.000 0.751 114 E HN -0.125 8.139 8.360 -0.605 -0.267 0.491 115 Y N -3.206 116.955 120.300 -0.232 0.000 2.544 115 Y HA -0.128 4.477 4.550 0.091 0.000 0.286 115 Y C 1.257 177.165 175.900 0.013 0.000 1.141 115 Y CA 0.843 58.926 58.100 -0.028 0.000 1.299 115 Y CB 0.246 38.750 38.460 0.073 0.000 1.030 115 Y HN -0.872 7.006 8.280 -0.598 0.043 0.543 116 F N -0.866 119.123 119.950 0.064 0.000 2.091 116 F HA -0.580 3.930 4.527 -0.029 0.000 0.299 116 F C 1.666 177.446 175.800 -0.034 0.000 1.103 116 F CA 3.550 61.537 58.000 -0.022 0.000 1.228 116 F CB -0.303 38.648 39.000 -0.082 0.000 0.984 116 F HN -0.450 7.624 8.300 -0.325 0.031 0.477 117 K N -2.302 118.199 120.400 0.168 0.000 2.288 117 K HA -0.201 4.156 4.320 0.062 0.000 0.201 117 K C 1.502 178.158 176.600 0.092 0.000 1.048 117 K CA 2.650 58.990 56.287 0.087 0.000 0.956 117 K CB -0.475 32.056 32.500 0.052 0.000 0.746 117 K HN 0.118 8.452 8.250 0.141 0.000 0.461 118 V N 0.508 120.514 119.914 0.153 0.000 2.346 118 V HA -0.314 3.916 4.120 0.183 0.000 0.244 118 V C 1.865 178.035 176.094 0.128 0.000 1.037 118 V CA 2.854 65.288 62.300 0.225 0.000 1.029 118 V CB -0.607 31.472 31.823 0.427 0.000 0.663 118 V HN -0.690 7.468 8.190 0.186 0.144 0.454 119 L N 0.815 121.979 121.223 -0.099 0.000 1.994 119 L HA -0.337 3.611 4.340 -0.652 0.000 0.208 119 L C 1.261 178.038 176.870 -0.155 0.000 1.071 119 L CA 2.790 57.341 54.840 -0.482 0.000 0.745 119 L CB -0.885 40.705 42.059 -0.782 0.000 0.892 119 L HN -0.169 8.044 8.230 -0.028 0.000 0.431 120 A N -2.394 120.390 122.820 -0.060 0.000 1.986 120 A HA -0.372 3.936 4.320 -0.020 0.000 0.220 120 A C 1.497 179.101 177.584 0.034 0.000 1.171 120 A CA 2.957 54.984 52.037 -0.017 0.000 0.640 120 A CB -1.053 17.929 19.000 -0.030 0.000 0.811 120 A HN -0.072 8.058 8.150 -0.034 0.000 0.451 121 A N -2.503 120.346 122.820 0.047 0.000 1.929 121 A HA -0.144 4.226 4.320 0.084 0.000 0.216 121 A C 1.942 179.580 177.584 0.091 0.000 1.176 121 A CA 2.791 54.875 52.037 0.078 0.000 0.628 121 A CB -0.799 18.251 19.000 0.082 0.000 0.816 121 A HN -0.340 7.725 8.150 0.046 0.113 0.444 122 V N -0.535 119.424 119.914 0.075 0.000 2.427 122 V HA -0.401 3.769 4.120 0.084 0.000 0.248 122 V C 2.010 178.153 176.094 0.082 0.000 1.051 122 V CA 3.747 66.092 62.300 0.075 0.000 1.048 122 V CB -0.586 31.275 31.823 0.064 0.000 0.666 122 V HN -0.549 7.575 8.190 0.050 0.097 0.456 123 I N 0.003 120.632 120.570 0.098 0.000 2.142 123 I HA -0.608 3.654 4.170 0.154 0.000 0.240 123 I C 1.644 177.920 176.117 0.265 0.000 1.078 123 I CA 4.516 65.927 61.300 0.185 0.000 1.343 123 I CB -0.728 37.401 38.000 0.215 0.000 1.046 123 I HN 0.021 8.263 8.210 0.063 0.006 0.405 124 A N -0.856 122.162 122.820 0.328 0.000 1.908 124 A HA -0.436 4.270 4.320 0.642 0.000 0.218 124 A C 1.819 179.501 177.584 0.163 0.000 1.181 124 A CA 3.434 55.710 52.037 0.399 0.000 0.627 124 A CB -1.135 18.078 19.000 0.355 0.000 0.818 124 A HN -0.117 8.187 8.150 0.256 0.000 0.445 125 D N -3.600 116.870 120.400 0.116 0.000 2.144 125 D HA -0.281 4.395 4.640 0.060 0.000 0.199 125 D C 2.131 178.448 176.300 0.029 0.000 0.984 125 D CA 3.100 57.139 54.000 0.065 0.000 0.834 125 D CB 0.003 40.840 40.800 0.061 0.000 0.955 125 D HN 0.036 8.480 8.370 0.123 0.000 0.465 126 T N 0.294 114.866 114.554 0.030 0.000 2.812 126 T HA -0.226 4.118 4.350 -0.010 0.000 0.264 126 T C 1.469 176.138 174.700 -0.053 0.000 1.042 126 T CA 3.703 65.801 62.100 -0.003 0.000 1.140 126 T CB 0.217 69.095 68.868 0.017 0.000 0.870 126 T HN -0.564 7.609 8.240 0.063 0.105 0.445 127 V N -0.799 119.059 119.914 -0.094 0.000 2.302 127 V HA -0.305 3.705 4.120 -0.183 0.000 0.243 127 V C -0.386 175.565 176.094 -0.238 0.000 1.036 127 V CA 1.868 64.021 62.300 -0.245 0.000 1.020 127 V CB 0.613 32.079 31.823 -0.594 0.000 0.657 127 V HN -0.108 8.055 8.190 -0.045 0.000 0.453 128 A N -3.845 118.856 122.820 -0.199 0.000 2.664 128 A HA 0.106 4.381 4.320 -0.075 0.000 0.300 128 A C -2.313 175.267 177.584 -0.005 0.000 1.210 128 A CA -0.193 51.784 52.037 -0.099 0.000 0.863 128 A CB 0.971 19.893 19.000 -0.130 0.000 1.464 128 A HN 0.018 7.967 8.150 -0.159 0.106 0.438 129 A N 4.455 127.279 122.820 0.007 0.000 2.553 129 A HA -0.177 4.176 4.320 0.054 0.000 0.258 129 A C 0.559 178.169 177.584 0.043 0.000 1.069 129 A CA 1.221 53.279 52.037 0.035 0.000 0.767 129 A CB -0.330 18.683 19.000 0.021 0.000 0.997 129 A HN 0.438 8.582 8.150 -0.011 0.000 0.512 130 G N 4.341 113.179 108.800 0.062 0.000 2.179 130 G HA2 -0.404 3.590 3.960 0.058 0.000 0.260 130 G HA3 -0.404 3.581 3.960 0.043 0.000 0.260 130 G C -0.790 174.149 174.900 0.066 0.000 0.977 130 G CA -0.011 45.124 45.100 0.057 0.000 0.641 130 G HN 0.548 8.885 8.290 0.078 0.000 0.533 131 D N 1.803 122.254 120.400 0.086 0.000 2.450 131 D HA -0.069 4.612 4.640 0.069 0.000 0.247 131 D C 0.315 176.680 176.300 0.108 0.000 1.162 131 D CA 0.162 54.220 54.000 0.096 0.000 0.879 131 D CB 1.244 42.112 40.800 0.114 0.000 1.163 131 D HN -0.475 7.791 8.370 0.091 0.158 0.472 132 A N 7.218 130.081 122.820 0.071 0.000 1.969 132 A HA -0.184 4.164 4.320 0.046 0.000 0.218 132 A C 1.925 179.538 177.584 0.048 0.000 1.169 132 A CA 2.628 54.695 52.037 0.050 0.000 0.635 132 A CB -0.290 18.728 19.000 0.030 0.000 0.810 132 A HN 0.509 8.694 8.150 0.058 0.000 0.445 133 G N -1.745 107.096 108.800 0.069 0.000 2.421 133 G HA2 -0.196 3.776 3.960 0.021 0.000 0.216 133 G HA3 -0.196 3.810 3.960 0.076 0.000 0.216 133 G C 1.135 176.072 174.900 0.060 0.000 1.171 133 G CA 1.579 46.715 45.100 0.059 0.000 0.775 133 G HN 0.125 8.542 8.290 0.079 -0.079 0.543 134 F N 2.733 122.680 119.950 -0.006 0.000 2.134 134 F HA -0.369 4.143 4.527 -0.025 0.000 0.299 134 F C 1.517 177.304 175.800 -0.022 0.000 1.097 134 F CA 3.280 61.274 58.000 -0.011 0.000 1.264 134 F CB 0.206 39.217 39.000 0.019 0.000 1.001 134 F HN -0.200 8.561 8.300 0.281 -0.293 0.479 135 E N -1.690 118.505 120.200 -0.009 0.000 2.153 135 E HA -0.470 3.825 4.350 -0.092 0.000 0.194 135 E C 2.349 178.869 176.600 -0.135 0.000 0.988 135 E CA 3.128 59.488 56.400 -0.066 0.000 0.811 135 E CB -0.404 29.303 29.700 0.012 0.000 0.746 135 E HN -0.353 8.070 8.360 0.104 0.000 0.466 136 K N -0.571 119.757 120.400 -0.120 0.000 2.057 136 K HA -0.242 4.019 4.320 -0.097 0.000 0.206 136 K C 2.323 178.810 176.600 -0.189 0.000 1.050 136 K CA 3.117 59.331 56.287 -0.121 0.000 0.935 136 K CB -0.130 32.320 32.500 -0.084 0.000 0.715 136 K HN -0.553 7.542 8.250 -0.082 0.105 0.439 137 L N 0.690 121.746 121.223 -0.278 0.000 2.017 137 L HA -0.253 3.935 4.340 -0.253 0.000 0.208 137 L C 1.994 178.633 176.870 -0.385 0.000 1.073 137 L CA 3.110 57.741 54.840 -0.349 0.000 0.745 137 L CB 0.016 41.794 42.059 -0.469 0.000 0.894 137 L HN -0.536 7.519 8.230 -0.291 0.000 0.432 138 M N -2.495 116.819 119.600 -0.477 0.000 2.159 138 M HA -0.364 3.896 4.480 -0.368 0.000 0.263 138 M C 2.670 178.841 176.300 -0.215 0.000 1.063 138 M CA 2.141 57.226 55.300 -0.359 0.000 1.110 138 M CB -1.428 30.977 32.600 -0.326 0.000 1.374 138 M HN 0.079 8.018 8.290 -0.585 0.000 0.411 139 S N 0.995 116.589 115.700 -0.175 0.000 2.383 139 S HA -0.177 4.350 4.470 -0.096 -0.114 0.227 139 S C 2.503 177.029 174.600 -0.123 0.000 1.026 139 S CA 3.660 61.789 58.200 -0.118 0.000 0.981 139 S CB 0.044 63.192 63.200 -0.087 0.000 0.818 139 S HN 0.074 8.178 8.310 -0.187 0.094 0.472 140 M N 1.694 121.207 119.600 -0.145 0.000 2.159 140 M HA -0.352 4.064 4.480 -0.107 0.000 0.263 140 M C 2.134 178.345 176.300 -0.149 0.000 1.063 140 M CA 4.076 59.296 55.300 -0.132 0.000 1.110 140 M CB -0.108 32.409 32.600 -0.138 0.000 1.374 140 M HN -0.132 7.970 8.290 -0.167 0.087 0.411 141 I N 0.187 120.646 120.570 -0.184 0.000 2.179 141 I HA -0.563 3.488 4.170 -0.197 0.000 0.242 141 I C 1.762 177.745 176.117 -0.222 0.000 1.088 141 I CA 4.288 65.465 61.300 -0.207 0.000 1.357 141 I CB -0.193 37.668 38.000 -0.232 0.000 1.051 141 I HN -0.282 7.717 8.210 -0.205 0.088 0.409 142 C N -0.740 118.449 119.300 -0.184 0.000 2.425 142 C HA -0.342 3.972 4.460 -0.243 0.000 0.277 142 C C 2.244 177.156 174.990 -0.131 0.000 1.280 142 C CA 4.769 63.692 59.018 -0.158 0.000 1.744 142 C CB -1.690 26.013 27.740 -0.061 0.000 1.989 142 C HN -0.349 7.785 8.230 -0.160 0.000 0.491 143 I N 0.197 120.705 120.570 -0.103 0.000 2.179 143 I HA -0.498 3.810 4.170 -0.042 -0.164 0.242 143 I C 2.176 178.248 176.117 -0.075 0.000 1.088 143 I CA 4.142 65.401 61.300 -0.068 0.000 1.357 143 I CB 0.093 38.057 38.000 -0.060 0.000 1.051 143 I HN -0.240 7.906 8.210 -0.106 0.000 0.409 144 L N -2.115 119.043 121.223 -0.110 0.000 2.083 144 L HA -0.383 3.915 4.340 -0.070 0.000 0.209 144 L C 2.282 179.068 176.870 -0.141 0.000 1.083 144 L CA 3.141 57.915 54.840 -0.109 0.000 0.752 144 L CB -0.347 41.641 42.059 -0.118 0.000 0.899 144 L HN -0.511 7.644 8.230 -0.126 0.000 0.433 145 L N -2.220 118.838 121.223 -0.276 0.000 2.191 145 L HA -0.298 3.811 4.340 -0.385 0.000 0.212 145 L C 2.669 179.441 176.870 -0.162 0.000 1.103 145 L CA 2.668 57.210 54.840 -0.497 0.000 0.769 145 L CB -0.523 40.862 42.059 -1.123 0.000 0.908 145 L HN -0.088 7.877 8.230 -0.302 0.083 0.438 146 R N -3.526 116.979 120.500 0.009 0.000 2.240 146 R HA -0.230 4.387 4.340 0.461 0.000 0.203 146 R C 1.999 178.458 176.300 0.265 0.000 1.011 146 R CA 1.924 58.174 56.100 0.250 0.000 1.007 146 R CB -0.043 30.323 30.300 0.110 0.000 0.911 146 R HN -0.500 7.595 8.270 -0.076 0.130 0.468 147 S N 1.398 117.170 115.700 0.119 0.000 2.387 147 S HA -0.267 4.242 4.470 0.065 0.000 0.230 147 S C 1.139 175.785 174.600 0.076 0.000 1.035 147 S CA 2.851 61.093 58.200 0.071 0.000 1.014 147 S CB -0.198 63.009 63.200 0.011 0.000 0.836 147 S HN -0.292 7.867 8.310 0.046 0.178 0.466 148 A N 0.409 123.266 122.820 0.063 0.000 2.251 148 A HA 0.059 4.361 4.320 -0.031 0.000 0.209 148 A C -0.796 176.729 177.584 -0.099 0.000 1.187 148 A CA 0.465 52.476 52.037 -0.044 0.000 0.823 148 A CB 0.506 19.436 19.000 -0.116 0.000 0.846 148 A HN 0.051 8.256 8.150 0.091 0.000 0.486 149 Y N 0.000 120.329 120.300 0.048 0.000 2.660 149 Y HA 0.000 4.579 4.550 0.049 0.000 0.201 149 Y CA 0.000 58.130 58.100 0.049 0.000 1.940 149 Y CB 0.000 38.504 38.460 0.073 0.000 1.050 149 Y HN 0.000 8.324 8.280 0.348 0.164 0.758