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 2jnx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEALFKQLD ANGDGSVSYE EVKAFVSSKR PIKNEQLLQL IFKAIDIDGN DATA SEQUENCE GEIDLAEFTK FAAAVKEQDL SDEKVGLKIL YKLMDADGDG KLTKEEVTTF DATA SEQUENCE FKKFGYEKVV DQIMKADANG DGYITLEEFL AFNL 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 M HA 0.000 4.486 4.480 0.010 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 A N 1.527 124.357 122.820 0.017 0.000 2.544 2 A HA 0.919 5.254 4.320 0.024 0.000 0.291 2 A C -2.002 175.599 177.584 0.028 0.000 1.055 2 A CA -0.552 51.498 52.037 0.023 0.000 0.651 2 A CB 1.758 20.771 19.000 0.022 0.000 1.296 2 A HN 0.387 8.546 8.150 0.016 0.000 0.431 3 E N -0.862 119.363 120.200 0.041 0.000 2.401 3 E HA 0.110 4.483 4.350 0.040 0.000 0.280 3 E C -2.094 174.552 176.600 0.077 0.000 1.039 3 E CA 0.726 57.156 56.400 0.051 0.000 0.814 3 E CB 2.347 32.077 29.700 0.050 0.000 1.275 3 E HN 0.124 8.510 8.360 0.044 0.000 0.448 4 A N 1.043 123.914 122.820 0.085 0.000 2.503 4 A HA 0.214 4.643 4.320 0.182 0.000 0.275 4 A C -1.784 175.867 177.584 0.111 0.000 1.339 4 A CA 0.827 52.936 52.037 0.121 0.000 0.984 4 A CB 0.590 19.645 19.000 0.090 0.000 1.382 4 A HN 0.393 8.582 8.150 0.065 0.000 0.609 5 L N 1.381 122.671 121.223 0.111 0.000 2.949 5 L HA 0.161 4.566 4.340 0.108 0.000 0.258 5 L C -1.137 175.740 176.870 0.011 0.000 0.941 5 L CA -0.253 54.631 54.840 0.073 0.000 1.053 5 L CB 2.328 44.409 42.059 0.037 0.000 1.550 5 L HN -0.305 7.999 8.230 0.123 0.000 0.493 6 F N 5.308 125.149 119.950 -0.182 0.000 2.346 6 F HA -0.292 3.819 4.527 -0.693 0.000 0.301 6 F C 0.611 176.255 175.800 -0.259 0.000 1.070 6 F CA 1.928 59.708 58.000 -0.367 0.000 1.407 6 F CB -0.083 38.750 39.000 -0.278 0.000 1.072 6 F HN 0.422 8.841 8.300 0.197 0.000 0.543 7 K N -1.432 118.866 120.400 -0.169 0.000 2.013 7 K HA -0.513 3.666 4.320 -0.235 0.000 0.225 7 K C 1.942 178.356 176.600 -0.309 0.000 1.056 7 K CA 3.745 59.902 56.287 -0.216 0.000 0.971 7 K CB -0.971 31.470 32.500 -0.098 0.000 0.731 7 K HN 0.271 8.450 8.250 -0.035 0.050 0.450 8 Q N -2.347 117.315 119.800 -0.230 0.000 2.014 8 Q HA -0.312 3.919 4.340 -0.182 0.000 0.207 8 Q C 1.837 177.649 176.000 -0.313 0.000 0.993 8 Q CA 2.340 58.014 55.803 -0.215 0.000 0.850 8 Q CB -0.809 27.847 28.738 -0.138 0.000 0.916 8 Q HN -0.507 7.664 8.270 -0.165 0.000 0.417 9 L N -2.240 118.738 121.223 -0.408 0.000 2.085 9 L HA -0.301 3.849 4.340 -0.317 0.000 0.218 9 L C 2.071 178.600 176.870 -0.568 0.000 1.080 9 L CA 1.950 56.498 54.840 -0.486 0.000 0.776 9 L CB -1.118 40.547 42.059 -0.656 0.000 0.891 9 L HN -0.423 7.577 8.230 -0.383 0.000 0.437 10 D N -3.784 116.090 120.400 -0.877 0.000 2.154 10 D HA -0.000 4.255 4.640 -0.640 0.000 0.211 10 D C 1.605 177.678 176.300 -0.378 0.000 0.977 10 D CA 1.778 55.336 54.000 -0.736 0.000 0.869 10 D CB 1.542 41.794 40.800 -0.913 0.000 1.022 10 D HN -0.039 7.531 8.370 -1.007 0.196 0.461 11 A N -1.156 121.468 122.820 -0.326 0.000 2.070 11 A HA -0.563 3.650 4.320 -0.178 0.000 0.231 11 A C 0.992 178.483 177.584 -0.156 0.000 0.501 11 A CA 2.525 54.443 52.037 -0.199 0.000 1.119 11 A CB -2.273 16.630 19.000 -0.163 0.000 1.430 11 A HN 0.701 8.512 8.150 -0.378 0.112 0.706 12 N N -0.156 118.449 118.700 -0.159 0.000 2.187 12 N HA -0.382 4.304 4.740 -0.090 0.000 0.194 12 N C 1.197 176.650 175.510 -0.095 0.000 1.002 12 N CA 2.262 55.245 53.050 -0.112 0.000 0.882 12 N CB 0.062 38.486 38.487 -0.105 0.000 1.003 12 N HN 0.272 8.424 8.380 -0.191 0.113 0.443 13 G N -2.996 105.733 108.800 -0.117 0.000 2.168 13 G HA2 -0.340 3.563 3.960 -0.096 0.000 0.257 13 G HA3 -0.340 3.577 3.960 -0.071 0.000 0.257 13 G C -0.236 174.631 174.900 -0.056 0.000 0.997 13 G CA 1.192 46.241 45.100 -0.085 0.000 0.708 13 G HN 0.332 8.498 8.290 -0.166 0.025 0.520 14 D N -0.702 119.663 120.400 -0.057 0.000 2.347 14 D HA -0.175 4.449 4.640 -0.026 0.000 0.213 14 D C 1.918 178.213 176.300 -0.009 0.000 0.985 14 D CA -0.332 53.650 54.000 -0.030 0.000 0.879 14 D CB -0.164 40.619 40.800 -0.028 0.000 0.919 14 D HN -0.374 7.910 8.370 -0.079 0.038 0.526 15 G N 0.426 109.221 108.800 -0.009 0.000 3.078 15 G HA2 -0.504 3.478 3.960 0.037 0.000 0.227 15 G HA3 -0.504 3.526 3.960 0.035 -0.049 0.227 15 G C -0.790 174.161 174.900 0.085 0.000 1.306 15 G CA 0.916 46.037 45.100 0.035 0.000 0.841 15 G HN 0.070 8.289 8.290 -0.042 0.046 0.530 16 S N 1.749 117.483 115.700 0.057 0.000 2.646 16 S HA 0.147 4.777 4.470 0.103 -0.099 0.276 16 S C -1.176 173.467 174.600 0.071 0.000 1.222 16 S CA -0.265 57.972 58.200 0.063 0.000 1.014 16 S CB 2.343 65.549 63.200 0.011 0.000 0.991 16 S HN -0.244 7.993 8.310 0.028 0.089 0.533 17 V N -1.586 118.377 119.914 0.082 0.000 3.278 17 V HA 0.136 4.280 4.120 0.040 0.000 0.276 17 V C -2.318 173.814 176.094 0.062 0.000 1.848 17 V CA -0.982 61.373 62.300 0.092 0.000 0.998 17 V CB 4.335 36.260 31.823 0.169 0.000 1.233 17 V HN 0.846 8.927 8.190 0.046 0.137 0.482 18 S N 1.236 116.979 115.700 0.071 0.000 2.485 18 S HA 0.261 4.707 4.470 -0.041 0.000 0.312 18 S C 1.235 175.892 174.600 0.094 0.000 1.102 18 S CA -0.049 58.170 58.200 0.033 0.000 1.066 18 S CB 0.103 63.316 63.200 0.022 0.000 1.102 18 S HN -0.007 8.466 8.310 0.083 -0.113 0.519 19 Y N 7.868 128.051 120.300 -0.195 0.000 2.264 19 Y HA -0.524 3.748 4.550 -0.464 0.000 0.282 19 Y C 1.591 177.319 175.900 -0.288 0.000 1.204 19 Y CA 1.595 59.463 58.100 -0.387 0.000 1.228 19 Y CB -1.155 36.924 38.460 -0.634 0.000 0.971 19 Y HN -0.088 8.186 8.280 -0.009 0.000 0.538 20 E N -0.077 120.127 120.200 0.007 0.000 2.169 20 E HA -0.560 3.783 4.350 -0.011 0.000 0.202 20 E C 1.969 178.572 176.600 0.005 0.000 1.016 20 E CA 3.445 59.845 56.400 0.000 0.000 0.817 20 E CB -0.371 29.341 29.700 0.021 0.000 0.736 20 E HN 0.171 8.513 8.360 0.027 0.034 0.462 21 E N -2.692 117.533 120.200 0.042 0.000 2.150 21 E HA -0.217 4.181 4.350 0.081 0.000 0.193 21 E C 2.482 179.154 176.600 0.120 0.000 0.985 21 E CA 2.820 59.279 56.400 0.097 0.000 0.814 21 E CB -0.230 29.561 29.700 0.152 0.000 0.752 21 E HN 0.652 8.934 8.360 0.059 0.113 0.466 22 V N 1.861 121.741 119.914 -0.057 0.000 2.788 22 V HA -0.223 4.023 4.120 0.209 0.000 0.251 22 V C 1.751 177.780 176.094 -0.108 0.000 1.068 22 V CA 1.844 64.033 62.300 -0.185 0.000 1.090 22 V CB -0.428 30.717 31.823 -1.131 0.000 0.710 22 V HN 0.165 8.131 8.190 -0.135 0.143 0.467 23 K N -0.011 120.277 120.400 -0.186 0.000 2.057 23 K HA -0.258 3.918 4.320 -0.240 0.000 0.206 23 K C 2.389 178.928 176.600 -0.103 0.000 1.050 23 K CA 2.821 59.008 56.287 -0.166 0.000 0.935 23 K CB -0.595 31.841 32.500 -0.106 0.000 0.715 23 K HN 0.728 8.642 8.250 -0.176 0.230 0.439 24 A N -0.342 122.460 122.820 -0.029 0.000 1.874 24 A HA -0.066 4.386 4.320 -0.036 -0.153 0.214 24 A C 1.593 179.174 177.584 -0.005 0.000 1.189 24 A CA 2.572 54.604 52.037 -0.009 0.000 0.615 24 A CB -0.531 18.486 19.000 0.028 0.000 0.830 24 A HN -0.403 7.747 8.150 -0.001 0.000 0.443 25 F N -0.940 118.979 119.950 -0.052 0.000 2.120 25 F HA -0.326 4.196 4.527 -0.009 0.000 0.300 25 F C 1.019 176.788 175.800 -0.051 0.000 1.095 25 F CA 2.923 60.906 58.000 -0.028 0.000 1.249 25 F CB -0.138 38.869 39.000 0.011 0.000 0.995 25 F HN -0.364 8.078 8.300 0.237 0.000 0.480 26 V N -0.782 118.545 119.914 -0.978 0.000 2.488 26 V HA -0.354 2.932 4.120 -1.390 0.000 0.246 26 V C 1.653 177.477 176.094 -0.449 0.000 1.046 26 V CA 3.740 65.437 62.300 -1.006 0.000 1.053 26 V CB 0.090 31.445 31.823 -0.779 0.000 0.679 26 V HN -0.198 7.677 8.190 -0.525 -0.000 0.458 27 S N -0.127 115.406 115.700 -0.280 0.000 2.420 27 S HA -0.327 4.055 4.470 -0.148 0.000 0.237 27 S C 1.233 175.755 174.600 -0.131 0.000 1.023 27 S CA 2.915 61.020 58.200 -0.157 0.000 0.991 27 S CB -0.246 62.897 63.200 -0.095 0.000 0.792 27 S HN -0.270 7.702 8.310 -0.255 0.185 0.488 28 S N -2.247 113.365 115.700 -0.145 0.000 2.596 28 S HA 0.039 4.468 4.470 -0.068 0.000 0.248 28 S C -0.297 174.236 174.600 -0.111 0.000 1.162 28 S CA 0.019 58.164 58.200 -0.091 0.000 1.185 28 S CB -0.510 62.667 63.200 -0.038 0.000 0.833 28 S HN -0.325 7.737 8.310 -0.187 0.136 0.472 29 K N -0.519 119.791 120.400 -0.149 0.000 3.399 29 K HA 0.195 4.460 4.320 -0.091 0.000 0.266 29 K C 0.436 176.976 176.600 -0.099 0.000 1.604 29 K CA -0.010 56.195 56.287 -0.136 0.000 1.249 29 K CB 0.749 33.115 32.500 -0.224 0.000 2.455 29 K HN -0.265 7.801 8.250 -0.160 0.088 0.543 30 R N 0.267 120.699 120.500 -0.113 0.000 2.057 30 R HA 0.156 4.461 4.340 -0.058 0.000 0.224 30 R C -0.847 175.412 176.300 -0.068 0.000 1.136 30 R CA 1.673 57.727 56.100 -0.076 0.000 0.968 30 R CB -1.191 29.067 30.300 -0.070 0.000 0.863 30 R HN 0.442 8.620 8.270 -0.154 0.000 0.433 31 P HA 0.111 4.501 4.420 -0.049 0.000 0.318 31 P C -1.585 175.678 177.300 -0.062 0.000 1.309 31 P CA -0.497 62.564 63.100 -0.066 0.000 0.736 31 P CB 1.144 32.800 31.700 -0.073 0.000 1.440 32 I N -5.226 115.314 120.570 -0.050 0.000 5.154 32 I HA 0.060 4.402 4.170 -0.048 -0.201 0.321 32 I C -1.429 174.670 176.117 -0.031 0.000 1.120 32 I CA 0.481 61.757 61.300 -0.040 0.000 1.524 32 I CB 2.415 40.397 38.000 -0.030 0.000 1.880 32 I HN -0.058 8.125 8.210 -0.044 0.000 0.588 33 K N 0.536 120.922 120.400 -0.024 0.000 2.463 33 K HA 0.321 4.633 4.320 -0.014 0.000 0.255 33 K C -1.572 175.021 176.600 -0.011 0.000 0.942 33 K CA -0.570 55.708 56.287 -0.015 0.000 0.814 33 K CB 0.538 33.032 32.500 -0.010 0.000 1.122 33 K HN -0.375 7.860 8.250 -0.024 0.000 0.425 34 N N 1.540 120.237 118.700 -0.005 0.000 2.461 34 N HA -0.085 4.660 4.740 0.009 0.000 0.332 34 N C 0.550 176.072 175.510 0.020 0.000 1.574 34 N CA 1.430 54.483 53.050 0.006 0.000 3.096 34 N CB 1.282 39.770 38.487 0.001 0.000 1.662 34 N HN 0.400 8.777 8.380 -0.005 0.000 1.135 35 E N 0.266 120.469 120.200 0.005 0.000 2.273 35 E HA -0.471 3.889 4.350 0.017 0.000 0.198 35 E C 1.049 177.673 176.600 0.040 0.000 1.002 35 E CA 3.336 59.743 56.400 0.012 0.000 0.828 35 E CB -0.575 29.116 29.700 -0.015 0.000 0.747 35 E HN 0.391 8.744 8.360 -0.012 0.000 0.491 36 Q N 0.734 120.553 119.800 0.031 0.000 1.946 36 Q HA -0.187 4.176 4.340 0.038 0.000 0.199 36 Q C 2.224 178.254 176.000 0.050 0.000 0.979 36 Q CA 2.454 58.278 55.803 0.036 0.000 0.834 36 Q CB -0.622 28.129 28.738 0.022 0.000 0.899 36 Q HN -0.179 8.067 8.270 0.020 0.036 0.431 37 L N -1.146 120.099 121.223 0.037 0.000 2.021 37 L HA -0.435 3.920 4.340 0.025 0.000 0.215 37 L C 2.192 179.092 176.870 0.050 0.000 1.074 37 L CA 3.298 58.156 54.840 0.031 0.000 0.760 37 L CB -0.582 41.486 42.059 0.015 0.000 0.889 37 L HN -0.077 8.169 8.230 0.027 0.000 0.433 38 L N -3.127 118.148 121.223 0.087 0.000 1.932 38 L HA -0.532 3.837 4.340 0.049 0.000 0.217 38 L C 1.867 178.948 176.870 0.351 0.000 1.077 38 L CA 3.451 58.403 54.840 0.186 0.000 0.765 38 L CB -0.873 41.346 42.059 0.268 0.000 0.888 38 L HN 0.477 8.761 8.230 0.076 -0.008 0.433 39 Q N -0.984 118.995 119.800 0.297 0.000 2.182 39 Q HA -0.454 4.069 4.340 0.305 0.000 0.213 39 Q C 2.676 178.800 176.000 0.207 0.000 1.000 39 Q CA 3.224 59.172 55.803 0.242 0.000 0.889 39 Q CB -0.267 28.535 28.738 0.105 0.000 0.932 39 Q HN -0.462 7.819 8.270 0.199 0.109 0.415 40 L N -0.441 120.859 121.223 0.129 0.000 1.937 40 L HA -0.412 3.970 4.340 0.069 0.000 0.213 40 L C 2.026 178.940 176.870 0.073 0.000 1.077 40 L CA 3.365 58.252 54.840 0.078 0.000 0.758 40 L CB -0.053 42.033 42.059 0.045 0.000 0.888 40 L HN 0.378 8.560 8.230 0.110 0.114 0.433 41 I N -1.015 119.574 120.570 0.031 0.000 2.113 41 I HA -0.674 3.476 4.170 -0.034 0.000 0.242 41 I C 2.025 178.129 176.117 -0.021 0.000 1.057 41 I CA 4.200 65.475 61.300 -0.042 0.000 1.314 41 I CB 0.148 38.070 38.000 -0.131 0.000 1.022 41 I HN -0.007 8.218 8.210 0.025 0.000 0.408 42 F N -0.764 119.205 119.950 0.031 0.000 2.043 42 F HA -0.582 3.964 4.527 0.031 0.000 0.297 42 F C 1.954 177.733 175.800 -0.035 0.000 1.121 42 F CA 3.925 61.941 58.000 0.026 0.000 1.199 42 F CB -0.635 38.424 39.000 0.098 0.000 0.968 42 F HN 0.418 8.709 8.300 0.163 0.107 0.478 43 K N -2.105 118.408 120.400 0.189 0.000 2.107 43 K HA -0.431 3.908 4.320 0.031 0.000 0.211 43 K C 2.489 179.108 176.600 0.032 0.000 1.049 43 K CA 2.726 59.054 56.287 0.068 0.000 0.927 43 K CB -0.727 31.805 32.500 0.054 0.000 0.714 43 K HN 0.364 8.631 8.250 0.231 0.122 0.452 44 A N -2.929 119.912 122.820 0.034 0.000 2.021 44 A HA -0.096 4.226 4.320 0.004 0.000 0.216 44 A C 1.708 179.296 177.584 0.005 0.000 1.163 44 A CA 1.893 53.935 52.037 0.009 0.000 0.676 44 A CB -0.312 18.688 19.000 0.001 0.000 0.818 44 A HN -0.185 7.899 8.150 0.047 0.095 0.453 45 I N -1.374 119.205 120.570 0.015 0.000 2.916 45 I HA -0.310 3.873 4.170 0.021 0.000 0.267 45 I C 0.539 176.661 176.117 0.008 0.000 1.263 45 I CA 2.257 63.569 61.300 0.020 0.000 1.471 45 I CB 0.482 38.484 38.000 0.004 0.000 1.089 45 I HN 0.239 8.225 8.210 0.032 0.244 0.468 46 D N 0.193 120.584 120.400 -0.016 0.000 2.541 46 D HA -0.080 4.508 4.640 -0.087 0.000 0.261 46 D C 0.770 177.048 176.300 -0.037 0.000 1.415 46 D CA 1.150 55.113 54.000 -0.062 0.000 1.059 46 D CB 2.027 42.762 40.800 -0.109 0.000 0.971 46 D HN -0.314 7.874 8.370 0.000 0.182 0.308 47 I N -0.736 119.813 120.570 -0.035 0.000 5.253 47 I HA -0.369 3.786 4.170 -0.026 0.000 0.148 47 I C -0.399 175.703 176.117 -0.025 0.000 1.456 47 I CA 0.526 61.811 61.300 -0.025 0.000 2.570 47 I CB -2.660 35.332 38.000 -0.013 0.000 2.585 47 I HN -0.208 7.978 8.210 -0.040 0.000 0.337 48 D N 0.640 121.019 120.400 -0.035 0.000 2.363 48 D HA -0.145 4.483 4.640 -0.021 0.000 0.226 48 D C 0.717 177.002 176.300 -0.025 0.000 1.020 48 D CA 0.722 54.705 54.000 -0.028 0.000 0.892 48 D CB 0.797 41.577 40.800 -0.034 0.000 0.900 48 D HN -0.421 8.129 8.370 -0.050 -0.209 0.531 49 G N -0.912 107.872 108.800 -0.026 0.000 2.245 49 G HA2 -0.271 3.679 3.960 -0.017 0.000 0.116 49 G HA3 -0.271 3.678 3.960 -0.018 0.000 0.116 49 G C -1.001 173.885 174.900 -0.024 0.000 1.054 49 G CA 0.141 45.229 45.100 -0.021 0.000 0.728 49 G HN 0.092 8.282 8.290 -0.029 0.082 0.483 50 N N -2.109 116.572 118.700 -0.031 0.000 2.629 50 N HA -0.004 4.721 4.740 -0.025 0.000 0.378 50 N C -0.277 175.210 175.510 -0.039 0.000 0.561 50 N CA 0.835 53.865 53.050 -0.033 0.000 1.801 50 N CB 0.553 39.017 38.487 -0.039 0.000 1.139 50 N HN -0.411 7.949 8.380 -0.033 0.000 1.927 51 G N -1.530 107.234 108.800 -0.060 0.000 2.935 51 G HA2 -0.190 3.870 3.960 -0.072 0.000 0.213 51 G HA3 -0.190 3.741 3.960 -0.049 0.000 0.213 51 G C -1.717 173.115 174.900 -0.114 0.000 0.984 51 G CA -0.353 44.705 45.100 -0.071 0.000 0.790 51 G HN 0.127 8.370 8.290 -0.073 0.003 0.538 52 E N 0.515 120.648 120.200 -0.111 0.000 2.130 52 E HA 0.060 4.373 4.350 -0.142 -0.048 0.284 52 E C -0.928 175.540 176.600 -0.220 0.000 1.018 52 E CA -0.270 56.050 56.400 -0.133 0.000 0.817 52 E CB 0.787 30.451 29.700 -0.060 0.000 1.078 52 E HN -0.597 7.817 8.360 -0.084 -0.105 0.396 53 I N 2.579 122.881 120.570 -0.446 0.000 3.062 53 I HA 0.181 4.121 4.170 -0.384 0.000 0.316 53 I C -1.351 174.610 176.117 -0.261 0.000 1.041 53 I CA -1.858 59.057 61.300 -0.642 0.000 1.069 53 I CB 2.646 39.757 38.000 -1.482 0.000 1.300 53 I HN 0.335 8.223 8.210 -0.537 0.000 0.518 54 D N -0.014 120.369 120.400 -0.028 0.000 2.498 54 D HA 0.294 5.205 4.640 0.297 -0.093 0.247 54 D C 1.025 177.578 176.300 0.422 0.000 1.070 54 D CA -1.991 52.155 54.000 0.243 0.000 0.842 54 D CB 2.451 43.325 40.800 0.125 0.000 1.361 54 D HN 0.211 8.515 8.370 -0.111 0.000 0.484 55 L N 4.330 125.775 121.223 0.369 0.000 2.171 55 L HA -0.451 3.891 4.340 0.004 0.000 0.216 55 L C 1.123 178.183 176.870 0.316 0.000 1.084 55 L CA 3.475 58.449 54.840 0.222 0.000 0.771 55 L CB -0.567 41.605 42.059 0.188 0.000 0.890 55 L HN 0.489 8.944 8.230 0.374 0.000 0.437 56 A N -1.744 121.222 122.820 0.244 0.000 1.845 56 A HA -0.380 4.048 4.320 0.180 0.000 0.215 56 A C 1.879 179.587 177.584 0.206 0.000 1.195 56 A CA 3.340 55.492 52.037 0.192 0.000 0.616 56 A CB -1.084 17.997 19.000 0.135 0.000 0.832 56 A HN 0.553 9.253 8.150 0.218 -0.419 0.443 57 E N -0.071 120.236 120.200 0.178 0.000 2.136 57 E HA -0.402 4.020 4.350 0.122 0.000 0.202 57 E C 2.397 179.054 176.600 0.094 0.000 1.019 57 E CA 2.954 59.400 56.400 0.078 0.000 0.819 57 E CB -0.298 29.343 29.700 -0.098 0.000 0.739 57 E HN -0.278 8.119 8.360 0.160 0.059 0.458 58 F N 0.110 120.151 119.950 0.152 0.000 2.060 58 F HA -0.258 4.391 4.527 0.204 0.000 0.295 58 F C 1.423 177.339 175.800 0.195 0.000 1.120 58 F CA 3.507 61.628 58.000 0.201 0.000 1.205 58 F CB 0.071 39.127 39.000 0.094 0.000 0.986 58 F HN 0.059 8.619 8.300 0.563 0.077 0.470 59 T N 2.640 117.184 114.554 -0.016 0.000 2.622 59 T HA -0.532 3.505 4.350 -0.522 0.000 0.266 59 T C 1.873 176.536 174.700 -0.062 0.000 1.047 59 T CA 4.576 66.581 62.100 -0.158 0.000 1.159 59 T CB -0.586 68.345 68.868 0.105 0.000 0.863 59 T HN 0.386 8.743 8.240 0.382 0.112 0.422 60 K N 1.830 122.281 120.400 0.085 0.000 2.044 60 K HA -0.417 3.944 4.320 0.069 0.000 0.210 60 K C 2.280 178.972 176.600 0.154 0.000 1.049 60 K CA 3.275 59.636 56.287 0.124 0.000 0.927 60 K CB -0.539 32.068 32.500 0.177 0.000 0.713 60 K HN 0.473 8.682 8.250 0.131 0.119 0.443 61 F N -0.262 119.656 119.950 -0.052 0.000 2.126 61 F HA -0.381 4.126 4.527 -0.034 0.000 0.299 61 F C 2.085 177.812 175.800 -0.120 0.000 1.096 61 F CA 2.503 60.468 58.000 -0.059 0.000 1.255 61 F CB -0.681 38.314 39.000 -0.009 0.000 0.997 61 F HN -0.227 8.247 8.300 0.472 0.108 0.479 62 A N -1.025 121.767 122.820 -0.046 0.000 1.902 62 A HA -0.357 3.897 4.320 -0.109 0.000 0.217 62 A C 1.891 179.423 177.584 -0.086 0.000 1.181 62 A CA 3.104 55.053 52.037 -0.147 0.000 0.623 62 A CB -1.083 17.707 19.000 -0.351 0.000 0.818 62 A HN 0.177 8.149 8.150 -0.127 0.102 0.443 63 A N -3.097 119.685 122.820 -0.063 0.000 2.066 63 A HA -0.143 4.153 4.320 -0.040 0.000 0.218 63 A C 1.776 179.335 177.584 -0.041 0.000 1.157 63 A CA 2.281 54.295 52.037 -0.039 0.000 0.670 63 A CB -0.663 18.326 19.000 -0.018 0.000 0.804 63 A HN 0.342 8.377 8.150 -0.059 0.080 0.453 64 A N -0.867 121.919 122.820 -0.057 0.000 1.930 64 A HA -0.047 4.230 4.320 -0.071 0.000 0.215 64 A C 1.254 178.776 177.584 -0.102 0.000 1.176 64 A CA 2.436 54.416 52.037 -0.095 0.000 0.632 64 A CB -0.507 18.390 19.000 -0.171 0.000 0.819 64 A HN 0.002 7.870 8.150 -0.047 0.254 0.445 65 V N -2.330 117.526 119.914 -0.097 0.000 2.788 65 V HA -0.257 3.808 4.120 -0.090 0.000 0.251 65 V C 0.888 176.951 176.094 -0.051 0.000 1.068 65 V CA 1.991 64.242 62.300 -0.080 0.000 1.090 65 V CB 0.110 31.889 31.823 -0.073 0.000 0.710 65 V HN -0.073 7.874 8.190 -0.089 0.189 0.467 66 K N -0.607 119.765 120.400 -0.046 0.000 2.063 66 K HA -0.206 4.098 4.320 -0.027 0.000 0.208 66 K C 0.687 177.272 176.600 -0.025 0.000 1.048 66 K CA 1.505 57.774 56.287 -0.031 0.000 0.928 66 K CB -0.029 32.453 32.500 -0.029 0.000 0.713 66 K HN -0.457 7.559 8.250 -0.053 0.202 0.442 67 E N -0.510 119.672 120.200 -0.029 0.000 2.568 67 E HA -0.231 4.109 4.350 -0.017 0.000 0.262 67 E C -0.878 175.711 176.600 -0.019 0.000 0.961 67 E CA 0.958 57.344 56.400 -0.023 0.000 0.945 67 E CB 0.467 30.151 29.700 -0.028 0.000 0.924 67 E HN -0.597 7.741 8.360 -0.037 0.000 0.467 68 Q N 4.421 124.215 119.800 -0.011 0.000 3.008 68 Q HA 0.080 4.416 4.340 -0.006 0.000 0.307 68 Q C -1.109 174.890 176.000 -0.003 0.000 1.273 68 Q CA 0.189 55.989 55.803 -0.006 0.000 1.091 68 Q CB -0.282 28.455 28.738 -0.002 0.000 1.393 68 Q HN 0.535 8.799 8.270 -0.009 0.000 0.521 69 D N -0.329 120.068 120.400 -0.005 0.000 4.135 69 D HA -0.049 4.593 4.640 0.004 0.000 0.227 69 D C -1.824 174.473 176.300 -0.005 0.000 1.501 69 D CA 1.022 55.021 54.000 -0.001 0.000 1.027 69 D CB 0.330 41.129 40.800 -0.002 0.000 1.320 69 D HN -0.140 8.180 8.370 -0.010 0.044 0.855 70 L N -1.588 119.632 121.223 -0.004 0.000 1.268 70 L HA 0.103 4.443 4.340 0.000 0.000 0.077 70 L C -0.840 176.029 176.870 -0.002 0.000 1.481 70 L CA 2.034 56.869 54.840 -0.008 0.000 1.138 70 L CB 0.488 42.529 42.059 -0.029 0.000 2.323 70 L HN -0.553 7.677 8.230 -0.000 0.000 0.449 71 S N 1.656 117.348 115.700 -0.013 0.000 2.353 71 S HA -0.458 4.005 4.470 -0.013 0.000 0.222 71 S C 1.257 175.871 174.600 0.024 0.000 1.035 71 S CA 3.887 62.083 58.200 -0.007 0.000 1.025 71 S CB 0.054 63.241 63.200 -0.021 0.000 0.902 71 S HN 0.411 8.707 8.310 -0.023 0.000 0.440 72 D N 0.470 120.884 120.400 0.023 0.000 2.160 72 D HA -0.441 4.224 4.640 0.040 0.000 0.189 72 D C 2.130 178.464 176.300 0.056 0.000 1.003 72 D CA 3.633 57.656 54.000 0.037 0.000 0.846 72 D CB -0.968 39.849 40.800 0.029 0.000 0.949 72 D HN 0.349 8.726 8.370 0.012 0.000 0.446 73 E N -1.129 119.101 120.200 0.050 0.000 2.136 73 E HA -0.380 4.008 4.350 0.063 0.000 0.202 73 E C 2.550 179.207 176.600 0.094 0.000 1.019 73 E CA 2.999 59.438 56.400 0.064 0.000 0.819 73 E CB -0.246 29.485 29.700 0.052 0.000 0.739 73 E HN 0.402 8.783 8.360 0.036 0.000 0.458 74 K N -1.756 118.701 120.400 0.096 0.000 2.076 74 K HA -0.257 4.156 4.320 0.156 0.000 0.204 74 K C 2.145 178.840 176.600 0.159 0.000 1.051 74 K CA 2.840 59.212 56.287 0.141 0.000 0.949 74 K CB 0.097 32.678 32.500 0.137 0.000 0.726 74 K HN -0.090 8.089 8.250 0.071 0.114 0.443 75 V N 0.670 120.654 119.914 0.117 0.000 2.311 75 V HA -0.518 3.676 4.120 0.123 0.000 0.256 75 V C 1.662 177.841 176.094 0.141 0.000 1.077 75 V CA 3.937 66.306 62.300 0.115 0.000 1.067 75 V CB -1.027 30.841 31.823 0.076 0.000 0.659 75 V HN 0.685 8.726 8.190 0.086 0.201 0.451 76 G N -0.733 108.150 108.800 0.138 0.000 2.511 76 G HA2 -0.374 3.676 3.960 0.150 0.000 0.216 76 G HA3 -0.374 3.683 3.960 0.160 0.000 0.216 76 G C 1.104 176.145 174.900 0.234 0.000 1.218 76 G CA 2.632 47.832 45.100 0.167 0.000 0.788 76 G HN 0.048 8.407 8.290 0.121 0.003 0.560 77 L N 0.636 121.983 121.223 0.207 0.000 2.187 77 L HA -0.229 4.307 4.340 0.327 0.000 0.213 77 L C 1.391 178.279 176.870 0.030 0.000 1.100 77 L CA 2.331 57.179 54.840 0.013 0.000 0.765 77 L CB -0.398 41.450 42.059 -0.351 0.000 0.904 77 L HN -0.844 7.494 8.230 0.180 0.000 0.437 78 K N 0.340 120.848 120.400 0.180 0.000 1.980 78 K HA -0.307 4.218 4.320 0.342 0.000 0.208 78 K C 2.157 178.915 176.600 0.264 0.000 1.043 78 K CA 3.290 59.748 56.287 0.285 0.000 0.938 78 K CB 0.111 32.787 32.500 0.294 0.000 0.724 78 K HN -0.108 8.117 8.250 0.195 0.142 0.438 79 I N -0.240 120.456 120.570 0.209 0.000 2.300 79 I HA -0.530 3.731 4.170 0.152 0.000 0.252 79 I C 2.389 178.640 176.117 0.223 0.000 1.119 79 I CA 3.757 65.164 61.300 0.179 0.000 1.384 79 I CB -0.200 37.884 38.000 0.140 0.000 1.062 79 I HN 0.594 8.800 8.210 0.186 0.116 0.426 80 L N -1.193 120.220 121.223 0.317 0.000 2.109 80 L HA -0.379 4.145 4.340 0.307 0.000 0.207 80 L C 1.695 178.824 176.870 0.431 0.000 1.086 80 L CA 3.345 58.442 54.840 0.428 0.000 0.760 80 L CB -0.107 42.356 42.059 0.673 0.000 0.910 80 L HN 0.146 8.477 8.230 0.329 0.096 0.437 81 Y N -0.381 120.076 120.300 0.262 0.000 2.274 81 Y HA -0.486 3.651 4.550 -0.688 0.000 0.290 81 Y C 1.375 177.171 175.900 -0.173 0.000 1.145 81 Y CA 3.208 61.238 58.100 -0.117 0.000 1.203 81 Y CB -0.255 38.181 38.460 -0.039 0.000 0.984 81 Y HN -0.545 7.815 8.280 0.484 0.211 0.533 82 K N -2.444 118.103 120.400 0.245 0.000 2.098 82 K HA -0.213 4.204 4.320 0.162 0.000 0.203 82 K C 0.897 177.533 176.600 0.060 0.000 1.051 82 K CA 1.676 58.050 56.287 0.145 0.000 0.957 82 K CB -0.278 32.297 32.500 0.125 0.000 0.738 82 K HN -0.382 7.921 8.250 0.268 0.107 0.447 83 L N -1.056 120.216 121.223 0.081 0.000 1.950 83 L HA -0.274 4.091 4.340 0.043 0.000 0.210 83 L C 1.344 178.226 176.870 0.019 0.000 1.079 83 L CA 2.368 57.244 54.840 0.059 0.000 0.754 83 L CB 0.283 42.397 42.059 0.091 0.000 0.889 83 L HN -0.303 7.835 8.230 0.130 0.170 0.433 84 M N -3.750 115.874 119.600 0.040 0.000 2.252 84 M HA -0.358 4.151 4.480 0.048 0.000 0.255 84 M C 0.226 176.451 176.300 -0.126 0.000 1.085 84 M CA 2.349 57.648 55.300 -0.001 0.000 1.059 84 M CB 0.040 32.696 32.600 0.093 0.000 1.375 84 M HN -0.298 7.973 8.290 0.124 0.093 0.409 85 D N -2.236 118.053 120.400 -0.185 0.000 2.441 85 D HA -0.132 4.361 4.640 -0.245 0.000 0.243 85 D C -0.336 175.910 176.300 -0.089 0.000 1.257 85 D CA 0.706 54.598 54.000 -0.179 0.000 1.027 85 D CB -0.946 39.769 40.800 -0.142 0.000 1.084 85 D HN -0.585 7.550 8.370 -0.161 0.139 0.514 86 A N 3.631 126.405 122.820 -0.076 0.000 2.035 86 A HA -0.033 4.265 4.320 -0.036 0.000 0.208 86 A C 0.036 177.591 177.584 -0.047 0.000 1.206 86 A CA 1.277 53.287 52.037 -0.045 0.000 0.773 86 A CB 0.768 19.751 19.000 -0.028 0.000 0.878 86 A HN -0.135 7.954 8.150 -0.087 0.009 0.469 87 D N -2.465 117.899 120.400 -0.060 0.000 2.338 87 D HA -0.028 4.586 4.640 -0.043 0.000 0.224 87 D C 1.506 177.762 176.300 -0.073 0.000 0.967 87 D CA 0.937 54.904 54.000 -0.055 0.000 0.896 87 D CB 0.953 41.724 40.800 -0.048 0.000 1.028 87 D HN -0.678 7.765 8.370 -0.074 -0.117 0.493 88 G N -0.505 108.236 108.800 -0.099 0.000 2.491 88 G HA2 -0.185 3.719 3.960 -0.133 0.000 0.218 88 G HA3 -0.185 4.000 3.960 -0.140 -0.309 0.218 88 G C 0.119 174.949 174.900 -0.116 0.000 1.180 88 G CA 1.635 46.660 45.100 -0.125 0.000 0.774 88 G HN -0.364 8.124 8.290 -0.111 -0.265 0.562 89 D N -3.885 116.463 120.400 -0.087 0.000 3.070 89 D HA -0.342 4.267 4.640 -0.050 0.000 0.210 89 D C -0.109 176.151 176.300 -0.067 0.000 1.103 89 D CA 1.201 55.161 54.000 -0.067 0.000 0.980 89 D CB -2.172 38.588 40.800 -0.067 0.000 1.100 89 D HN 0.225 8.546 8.370 -0.081 0.000 0.423 90 G N -4.777 103.979 108.800 -0.073 0.000 3.505 90 G HA2 -0.301 3.651 3.960 -0.013 0.000 0.210 90 G HA3 -0.301 3.618 3.960 -0.068 0.000 0.210 90 G C -2.318 172.544 174.900 -0.064 0.000 1.047 90 G CA 0.200 45.268 45.100 -0.054 0.000 0.884 90 G HN 0.191 8.379 8.290 -0.082 0.053 0.434 91 K N 1.618 121.908 120.400 -0.183 0.000 2.292 91 K HA 0.281 4.560 4.320 -0.069 0.000 0.257 91 K C -2.326 174.162 176.600 -0.187 0.000 0.940 91 K CA -1.820 54.301 56.287 -0.277 0.000 0.811 91 K CB 1.635 33.563 32.500 -0.953 0.000 1.120 91 K HN -0.752 7.284 8.250 -0.219 0.083 0.428 92 L N 6.083 127.293 121.223 -0.022 0.000 2.264 92 L HA 0.326 4.743 4.340 -0.140 -0.160 0.289 92 L C 0.014 176.904 176.870 0.034 0.000 1.044 92 L CA -1.232 53.561 54.840 -0.079 0.000 0.807 92 L CB 1.159 43.061 42.059 -0.261 0.000 1.192 92 L HN 0.899 9.100 8.230 0.140 0.113 0.425 93 T N 1.269 115.831 114.554 0.013 0.000 2.899 93 T HA 0.073 4.541 4.350 0.197 0.000 0.295 93 T C 0.902 175.629 174.700 0.045 0.000 1.033 93 T CA -0.539 61.610 62.100 0.083 0.000 1.084 93 T CB 1.305 70.204 68.868 0.052 0.000 0.979 93 T HN 0.264 8.780 8.240 -0.040 -0.300 0.532 94 K N 4.231 124.662 120.400 0.053 0.000 1.987 94 K HA -0.560 3.764 4.320 0.006 0.000 0.232 94 K C 2.130 178.742 176.600 0.020 0.000 1.034 94 K CA 4.519 60.819 56.287 0.022 0.000 1.013 94 K CB -0.491 32.020 32.500 0.018 0.000 0.736 94 K HN -0.222 8.073 8.250 0.075 0.000 0.446 95 E N -1.507 118.707 120.200 0.024 0.000 2.113 95 E HA -0.409 3.959 4.350 0.030 0.000 0.210 95 E C 2.706 179.325 176.600 0.032 0.000 1.040 95 E CA 3.483 59.899 56.400 0.026 0.000 0.847 95 E CB -0.698 29.015 29.700 0.021 0.000 0.755 95 E HN 0.355 8.729 8.360 0.024 0.000 0.459 96 E N -0.684 119.524 120.200 0.014 0.000 2.021 96 E HA -0.369 3.989 4.350 0.012 0.000 0.200 96 E C 2.415 179.036 176.600 0.036 0.000 1.015 96 E CA 2.935 59.333 56.400 -0.002 0.000 0.824 96 E CB -0.059 29.602 29.700 -0.064 0.000 0.762 96 E HN -0.770 7.545 8.360 0.008 0.050 0.454 97 V N -0.547 119.365 119.914 -0.002 0.000 2.214 97 V HA -0.487 3.682 4.120 0.082 0.000 0.247 97 V C 2.221 178.403 176.094 0.147 0.000 1.051 97 V CA 4.440 66.761 62.300 0.034 0.000 1.003 97 V CB -0.386 31.377 31.823 -0.101 0.000 0.635 97 V HN 0.484 8.546 8.190 -0.026 0.112 0.447 98 T N -1.061 113.537 114.554 0.073 0.000 2.656 98 T HA -0.553 3.861 4.350 0.106 0.000 0.262 98 T C 2.319 177.105 174.700 0.143 0.000 1.070 98 T CA 3.678 65.836 62.100 0.097 0.000 1.160 98 T CB -0.659 68.242 68.868 0.055 0.000 0.855 98 T HN 0.295 8.457 8.240 0.025 0.093 0.456 99 T N 3.321 117.952 114.554 0.129 0.000 2.701 99 T HA -0.363 4.043 4.350 0.093 0.000 0.263 99 T C 1.527 176.340 174.700 0.188 0.000 1.040 99 T CA 4.273 66.449 62.100 0.126 0.000 1.147 99 T CB 0.143 69.068 68.868 0.095 0.000 0.865 99 T HN -0.202 8.111 8.240 0.105 -0.010 0.426 100 F N 3.179 123.180 119.950 0.084 0.000 2.010 100 F HA -0.449 4.154 4.527 0.127 0.000 0.296 100 F C 1.373 177.367 175.800 0.324 0.000 1.146 100 F CA 4.160 62.248 58.000 0.147 0.000 1.181 100 F CB -0.136 38.880 39.000 0.027 0.000 0.965 100 F HN 0.669 8.992 8.300 0.327 0.174 0.480 101 F N -1.370 118.641 119.950 0.101 0.000 2.147 101 F HA -0.503 4.064 4.527 0.067 0.000 0.301 101 F C 2.226 178.126 175.800 0.167 0.000 1.084 101 F CA 3.486 61.563 58.000 0.128 0.000 1.268 101 F CB -0.290 38.783 39.000 0.121 0.000 1.009 101 F HN 0.167 8.785 8.300 0.697 0.100 0.486 102 K N -1.090 119.452 120.400 0.235 0.000 2.062 102 K HA -0.337 4.035 4.320 0.087 0.000 0.205 102 K C 2.233 178.821 176.600 -0.020 0.000 1.051 102 K CA 2.876 59.220 56.287 0.094 0.000 0.941 102 K CB -0.076 32.478 32.500 0.090 0.000 0.719 102 K HN -0.401 7.917 8.250 0.265 0.091 0.440 103 K N -2.341 118.044 120.400 -0.026 0.000 2.280 103 K HA -0.265 3.991 4.320 -0.107 0.000 0.202 103 K C 1.904 178.354 176.600 -0.250 0.000 1.047 103 K CA 2.646 58.861 56.287 -0.119 0.000 0.942 103 K CB -0.096 32.349 32.500 -0.092 0.000 0.739 103 K HN 0.071 8.135 8.250 0.034 0.207 0.457 104 F N -2.508 117.210 119.950 -0.386 0.000 2.387 104 F HA -0.154 4.124 4.527 -0.415 0.000 0.294 104 F C 0.253 175.664 175.800 -0.649 0.000 1.093 104 F CA 1.667 59.364 58.000 -0.505 0.000 1.420 104 F CB 1.488 40.146 39.000 -0.570 0.000 1.086 104 F HN -0.262 7.856 8.300 -0.047 0.153 0.531 105 G N -3.210 105.298 108.800 -0.485 0.000 2.330 105 G HA2 -0.191 3.576 3.960 -0.322 0.000 0.125 105 G HA3 -0.191 3.412 3.960 -0.594 0.000 0.125 105 G C -1.018 173.412 174.900 -0.784 0.000 1.060 105 G CA -0.219 44.537 45.100 -0.573 0.000 0.743 105 G HN -0.365 7.644 8.290 -0.293 0.105 0.480 106 Y N -2.560 117.667 120.300 -0.120 0.000 2.555 106 Y HA 0.163 4.664 4.550 -0.081 0.000 0.317 106 Y C -1.029 174.894 175.900 0.039 0.000 0.928 106 Y CA -2.490 55.550 58.100 -0.100 0.000 1.116 106 Y CB 0.107 38.342 38.460 -0.374 0.000 1.169 106 Y HN -0.096 8.030 8.280 -0.119 0.082 0.627 107 E N 2.370 122.635 120.200 0.108 0.000 2.107 107 E HA -0.325 4.095 4.350 0.117 0.000 0.191 107 E C 1.141 177.804 176.600 0.103 0.000 0.982 107 E CA 2.952 59.409 56.400 0.095 0.000 0.809 107 E CB -0.031 29.694 29.700 0.043 0.000 0.756 107 E HN 0.228 8.606 8.360 0.030 0.000 0.459 108 K N -1.152 119.313 120.400 0.107 0.000 2.362 108 K HA -0.115 4.259 4.320 0.090 0.000 0.200 108 K C 1.961 178.638 176.600 0.128 0.000 1.046 108 K CA 2.256 58.610 56.287 0.111 0.000 0.952 108 K CB -0.488 32.080 32.500 0.115 0.000 0.753 108 K HN 0.155 8.466 8.250 0.101 0.000 0.466 109 V N -0.362 119.634 119.914 0.137 0.000 2.488 109 V HA -0.302 3.817 4.120 -0.001 0.000 0.246 109 V C 1.485 177.591 176.094 0.020 0.000 1.046 109 V CA 3.048 65.366 62.300 0.030 0.000 1.053 109 V CB -0.165 31.668 31.823 0.016 0.000 0.679 109 V HN -0.344 7.784 8.190 0.184 0.172 0.458 110 V N -0.291 119.677 119.914 0.089 0.000 2.418 110 V HA -0.549 3.586 4.120 0.026 0.000 0.258 110 V C 1.958 178.068 176.094 0.027 0.000 1.088 110 V CA 4.319 66.650 62.300 0.053 0.000 1.091 110 V CB -0.898 30.970 31.823 0.074 0.000 0.669 110 V HN -0.612 7.565 8.190 0.145 0.100 0.461 111 D N -1.096 119.332 120.400 0.047 0.000 2.077 111 D HA -0.296 4.369 4.640 0.041 0.000 0.196 111 D C 1.892 178.224 176.300 0.053 0.000 0.986 111 D CA 3.989 58.020 54.000 0.051 0.000 0.829 111 D CB 0.009 40.852 40.800 0.071 0.000 0.983 111 D HN -0.534 7.856 8.370 0.064 0.019 0.453 112 Q N -1.118 118.728 119.800 0.078 0.000 2.224 112 Q HA -0.226 4.190 4.340 0.127 0.000 0.203 112 Q C 2.578 178.602 176.000 0.042 0.000 0.970 112 Q CA 2.838 58.715 55.803 0.123 0.000 0.865 112 Q CB -0.335 28.604 28.738 0.334 0.000 0.922 112 Q HN -0.561 7.706 8.270 0.090 0.057 0.445 113 I N 0.688 121.226 120.570 -0.053 0.000 2.163 113 I HA -0.475 3.616 4.170 -0.131 0.000 0.240 113 I C 1.679 177.766 176.117 -0.050 0.000 1.081 113 I CA 3.255 64.488 61.300 -0.111 0.000 1.353 113 I CB -0.622 37.259 38.000 -0.197 0.000 1.054 113 I HN 0.771 8.711 8.210 -0.058 0.235 0.407 114 M N -1.632 117.953 119.600 -0.025 0.000 2.213 114 M HA -0.391 4.076 4.480 -0.021 0.000 0.263 114 M C 1.411 177.709 176.300 -0.004 0.000 1.062 114 M CA 3.600 58.893 55.300 -0.012 0.000 1.105 114 M CB 0.168 32.769 32.600 0.002 0.000 1.385 114 M HN 0.005 8.177 8.290 -0.017 0.108 0.417 115 K N -3.246 117.161 120.400 0.012 0.000 2.379 115 K HA 0.017 4.344 4.320 0.011 0.000 0.194 115 K C 0.656 177.269 176.600 0.022 0.000 1.031 115 K CA 0.958 57.258 56.287 0.021 0.000 1.037 115 K CB 0.418 32.941 32.500 0.038 0.000 0.824 115 K HN -0.322 7.833 8.250 0.019 0.106 0.516 116 A N -0.029 122.803 122.820 0.020 0.000 1.840 116 A HA -0.088 4.261 4.320 0.049 0.000 0.214 116 A C 0.339 177.915 177.584 -0.013 0.000 1.198 116 A CA 1.591 53.643 52.037 0.026 0.000 0.608 116 A CB 0.240 19.262 19.000 0.037 0.000 0.839 116 A HN -0.316 7.578 8.150 0.010 0.262 0.443 117 D N -1.020 119.355 120.400 -0.042 0.000 2.264 117 D HA -0.113 4.474 4.640 -0.089 0.000 0.249 117 D C -1.371 174.886 176.300 -0.072 0.000 1.070 117 D CA 0.335 54.284 54.000 -0.084 0.000 0.912 117 D CB 1.771 42.492 40.800 -0.133 0.000 1.193 117 D HN -0.467 7.878 8.370 -0.041 0.000 0.427 118 A N 3.508 126.276 122.820 -0.086 0.000 2.112 118 A HA -0.023 4.257 4.320 -0.067 0.000 0.228 118 A C -1.165 176.383 177.584 -0.060 0.000 2.862 118 A CA 0.551 52.550 52.037 -0.063 0.000 1.932 118 A CB -0.689 18.290 19.000 -0.036 0.000 0.252 118 A HN 0.297 8.382 8.150 -0.109 0.000 0.821 119 N N -0.036 118.613 118.700 -0.085 0.000 2.646 119 N HA -0.001 4.711 4.740 -0.048 0.000 0.214 119 N C 0.921 176.389 175.510 -0.069 0.000 1.042 119 N CA 0.542 53.551 53.050 -0.068 0.000 0.925 119 N CB 0.857 39.301 38.487 -0.070 0.000 1.383 119 N HN 0.138 8.444 8.380 -0.122 0.000 0.439 120 G N -1.674 107.063 108.800 -0.106 0.000 5.005 120 G HA2 -0.018 3.906 3.960 -0.060 0.000 0.222 120 G HA3 -0.018 3.910 3.960 -0.053 0.000 0.222 120 G C -1.523 173.298 174.900 -0.132 0.000 1.437 120 G CA 0.422 45.472 45.100 -0.083 0.000 0.894 120 G HN -0.159 8.036 8.290 -0.158 0.000 0.394 121 D N 0.345 120.576 120.400 -0.282 0.000 2.559 121 D HA 0.211 4.685 4.640 -0.278 0.000 0.296 121 D C 0.530 176.569 176.300 -0.435 0.000 1.118 121 D CA 0.189 53.809 54.000 -0.633 0.000 0.967 121 D CB 2.233 42.114 40.800 -1.533 0.000 1.607 121 D HN -0.484 7.727 8.370 -0.264 0.000 0.493 122 G N -0.766 107.840 108.800 -0.323 0.000 2.175 122 G HA2 -0.407 3.569 3.960 -0.104 0.000 0.265 122 G HA3 -0.407 3.528 3.960 -0.040 0.000 0.265 122 G C -1.499 173.379 174.900 -0.036 0.000 0.979 122 G CA 1.214 46.241 45.100 -0.120 0.000 0.663 122 G HN 0.329 8.762 8.290 -0.326 -0.338 0.533 123 Y N -3.368 116.926 120.300 -0.010 0.000 2.790 123 Y HA 0.484 5.036 4.550 -0.022 -0.015 0.323 123 Y C -2.356 173.540 175.900 -0.007 0.000 1.230 123 Y CA -3.083 55.009 58.100 -0.012 0.000 1.121 123 Y CB 2.362 40.818 38.460 -0.006 0.000 1.328 123 Y HN -0.628 7.246 8.280 -0.804 -0.076 0.514 124 I N 0.951 121.760 120.570 0.398 0.000 2.534 124 I HA 0.439 5.027 4.170 0.242 -0.273 0.288 124 I C -0.533 175.807 176.117 0.373 0.000 1.077 124 I CA -1.356 60.115 61.300 0.285 0.000 1.051 124 I CB 4.529 42.579 38.000 0.084 0.000 1.234 124 I HN 1.115 9.396 8.210 0.351 0.139 0.425 125 T N 4.644 119.380 114.554 0.302 0.000 2.912 125 T HA 0.465 4.981 4.350 0.277 0.000 0.280 125 T C 1.082 175.748 174.700 -0.057 0.000 0.989 125 T CA -2.042 60.172 62.100 0.189 0.000 0.995 125 T CB 2.397 71.340 68.868 0.125 0.000 1.077 125 T HN 0.064 8.707 8.240 0.260 -0.247 0.531 126 L N 1.149 122.190 121.223 -0.303 0.000 2.011 126 L HA -0.477 2.873 4.340 -1.651 0.000 0.225 126 L C 1.827 178.459 176.870 -0.396 0.000 1.084 126 L CA 5.318 59.770 54.840 -0.646 0.000 0.791 126 L CB -0.773 41.106 42.059 -0.299 0.000 0.898 126 L HN 0.614 8.791 8.230 -0.087 0.000 0.440 127 E N -1.555 118.491 120.200 -0.257 0.000 2.035 127 E HA -0.526 3.628 4.350 -0.326 0.000 0.204 127 E C 2.190 178.638 176.600 -0.252 0.000 1.025 127 E CA 3.261 59.510 56.400 -0.251 0.000 0.835 127 E CB -0.493 29.128 29.700 -0.132 0.000 0.764 127 E HN -0.186 8.070 8.360 -0.172 0.000 0.457 128 E N -1.113 119.022 120.200 -0.109 0.000 2.110 128 E HA -0.453 3.880 4.350 -0.029 0.000 0.225 128 E C 2.165 178.747 176.600 -0.030 0.000 1.063 128 E CA 3.392 59.771 56.400 -0.034 0.000 0.906 128 E CB -0.282 29.441 29.700 0.038 0.000 0.795 128 E HN -0.861 7.464 8.360 -0.058 0.000 0.479 129 F N -1.135 118.768 119.950 -0.077 0.000 2.063 129 F HA -0.374 4.122 4.527 -0.050 0.000 0.298 129 F C 1.629 177.498 175.800 0.114 0.000 1.109 129 F CA 2.385 60.390 58.000 0.009 0.000 1.212 129 F CB -0.513 38.542 39.000 0.091 0.000 0.973 129 F HN -0.495 7.877 8.300 0.120 0.000 0.480 130 L N -1.947 118.365 121.223 -1.517 0.000 2.265 130 L HA -0.354 3.222 4.340 -1.273 0.000 0.215 130 L C 0.605 177.237 176.870 -0.397 0.000 1.117 130 L CA 2.029 56.112 54.840 -1.261 0.000 0.782 130 L CB 0.224 41.541 42.059 -1.238 0.000 0.914 130 L HN -0.069 7.130 8.230 -1.619 0.060 0.441 131 A N -1.593 121.087 122.820 -0.234 0.000 1.898 131 A HA -0.301 3.965 4.320 -0.089 0.000 0.216 131 A C 2.127 179.726 177.584 0.024 0.000 1.181 131 A CA 2.735 54.727 52.037 -0.074 0.000 0.620 131 A CB -0.467 18.508 19.000 -0.043 0.000 0.819 131 A HN 0.265 7.978 8.150 -0.261 0.280 0.442 132 F N -1.556 118.370 119.950 -0.040 0.000 2.250 132 F HA -0.287 4.252 4.527 0.021 0.000 0.301 132 F C -0.185 175.633 175.800 0.031 0.000 1.077 132 F CA 2.540 60.556 58.000 0.028 0.000 1.348 132 F CB 0.450 39.511 39.000 0.102 0.000 1.040 132 F HN -0.281 8.075 8.300 0.244 0.090 0.509 133 N N -0.213 118.561 118.700 0.124 0.000 2.765 133 N HA 0.217 4.885 4.740 -0.120 0.000 0.277 133 N C -1.939 173.547 175.510 -0.040 0.000 1.750 133 N CA -0.485 52.581 53.050 0.026 0.000 0.827 133 N CB 0.015 38.627 38.487 0.209 0.000 1.200 133 N HN -0.644 7.698 8.380 0.157 0.132 0.494 134 L N 0.000 121.181 121.223 -0.070 0.000 2.949 134 L HA 0.000 4.266 4.340 -0.123 0.000 0.249 134 L CA 0.000 54.789 54.840 -0.084 0.000 0.813 134 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 134 L HN 0.000 8.188 8.230 -0.070 0.000 0.502