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 2rq0_1_A DATA FIRST_RESID 23 DATA SEQUENCE GSQGHDTVQP NFQQDKFLGR WYSAGLASNS SWFREKKAVL YMAKTVVAPS DATA SEQUENCE TEGGLNLTST FLRKNQcETK IMVLQPAGAP GHYTYSSPHS GSIHSVSVVE DATA SEQUENCE ANYDEYALLF SRGTKGPGQD FRMATLYSRT QTLKDELKEK FTTFSKAQGL DATA SEQUENCE TEEDIVFLPQ PDKcIQE 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.976 3.960 0.026 0.000 0.244 23 G C 0.000 174.917 174.900 0.028 0.000 0.946 23 G CA 0.000 45.115 45.100 0.025 0.000 0.502 24 S N 0.414 116.129 115.700 0.024 0.000 2.593 24 S HA 0.150 4.634 4.470 0.023 0.000 0.297 24 S C 0.408 175.024 174.600 0.027 0.000 1.112 24 S CA -0.736 57.478 58.200 0.022 0.000 1.043 24 S CB 1.837 65.046 63.200 0.015 0.000 1.054 24 S HN -0.007 8.315 8.310 0.021 0.000 0.516 25 Q N 2.177 121.993 119.800 0.027 0.000 3.001 25 Q HA -0.301 4.054 4.340 0.025 0.000 0.029 25 Q C 0.091 176.122 176.000 0.050 0.000 1.641 25 Q CA 0.804 56.625 55.803 0.030 0.000 0.227 25 Q CB 0.435 29.186 28.738 0.022 0.000 2.254 25 Q HN 0.423 8.706 8.270 0.021 0.000 0.318 26 G N -1.759 107.076 108.800 0.060 0.000 2.358 26 G HA2 -0.259 3.740 3.960 0.066 0.000 0.224 26 G HA3 -0.259 3.743 3.960 0.070 0.000 0.224 26 G C -1.543 173.465 174.900 0.181 0.000 1.073 26 G CA -0.340 44.810 45.100 0.084 0.000 0.635 26 G HN 0.176 8.494 8.290 0.047 0.000 0.509 27 H N -0.319 118.756 119.070 0.009 0.000 2.965 27 H HA 0.232 4.790 4.556 0.003 0.000 0.280 27 H C -1.939 173.403 175.328 0.024 0.000 1.463 27 H CA 0.021 56.078 56.048 0.015 0.000 1.531 27 H CB 0.607 30.385 29.762 0.027 0.000 2.058 27 H HN -0.433 7.830 8.280 0.136 0.098 0.677 28 D N 3.665 124.019 120.400 -0.077 0.000 3.285 28 D HA 0.064 4.657 4.640 -0.079 0.000 0.314 28 D C -0.021 176.223 176.300 -0.093 0.000 1.601 28 D CA 0.827 54.785 54.000 -0.069 0.000 0.772 28 D CB 0.334 41.127 40.800 -0.012 0.000 1.312 28 D HN -0.073 8.252 8.370 -0.075 0.000 0.550 29 T N 0.854 115.318 114.554 -0.149 0.000 2.995 29 T HA -0.084 4.189 4.350 -0.129 0.000 0.269 29 T C -0.710 173.887 174.700 -0.171 0.000 1.091 29 T CA 1.701 63.707 62.100 -0.156 0.000 1.128 29 T CB 0.366 69.134 68.868 -0.167 0.000 0.891 29 T HN 0.314 8.426 8.240 -0.214 0.000 0.492 30 V N -0.728 119.111 119.914 -0.126 0.000 2.823 30 V HA 0.279 4.338 4.120 -0.101 0.000 0.312 30 V C -1.567 174.534 176.094 0.011 0.000 1.072 30 V CA -2.570 59.697 62.300 -0.054 0.000 0.937 30 V CB 2.517 34.352 31.823 0.020 0.000 1.013 30 V HN -0.786 7.290 8.190 -0.136 0.032 0.430 31 Q N 3.465 123.264 119.800 -0.002 0.000 2.241 31 Q HA 0.375 4.719 4.340 0.007 0.000 0.254 31 Q C -1.735 174.278 176.000 0.021 0.000 0.917 31 Q CA -2.572 53.233 55.803 0.003 0.000 0.919 31 Q CB 0.854 29.578 28.738 -0.024 0.000 1.237 31 Q HN -0.184 8.070 8.270 -0.026 0.000 0.434 32 P HA 0.117 4.542 4.420 0.008 0.000 0.281 32 P C -1.025 176.293 177.300 0.030 0.000 1.252 32 P CA -0.242 62.868 63.100 0.017 0.000 0.778 32 P CB 0.413 32.120 31.700 0.011 0.000 0.895 33 N N 1.222 119.950 118.700 0.046 0.000 3.507 33 N HA -0.024 4.762 4.740 0.077 0.000 0.212 33 N C -1.918 173.625 175.510 0.054 0.000 1.340 33 N CA 0.679 53.761 53.050 0.053 0.000 0.844 33 N CB 1.164 39.660 38.487 0.016 0.000 1.647 33 N HN 0.035 8.446 8.380 0.052 0.000 0.694 34 F N 3.613 123.571 119.950 0.014 0.000 2.405 34 F HA 0.175 4.714 4.527 0.019 0.000 0.355 34 F C -0.949 174.874 175.800 0.038 0.000 1.121 34 F CA -0.477 57.538 58.000 0.024 0.000 1.112 34 F CB 1.055 40.071 39.000 0.028 0.000 1.126 34 F HN 0.028 8.485 8.300 0.261 0.000 0.481 35 Q N 5.406 125.288 119.800 0.137 0.000 2.348 35 Q HA 0.291 4.745 4.340 0.191 0.000 0.271 35 Q C 0.289 176.421 176.000 0.221 0.000 1.067 35 Q CA -1.236 54.670 55.803 0.171 0.000 0.839 35 Q CB 3.443 32.257 28.738 0.127 0.000 1.354 35 Q HN 0.195 8.391 8.270 -0.123 0.000 0.447 36 Q N 3.534 123.455 119.800 0.200 0.000 2.152 36 Q HA -0.344 4.127 4.340 0.219 0.000 0.206 36 Q C 1.955 178.091 176.000 0.227 0.000 0.985 36 Q CA 3.358 59.281 55.803 0.200 0.000 0.863 36 Q CB -0.096 28.724 28.738 0.135 0.000 0.904 36 Q HN 0.586 8.959 8.270 0.172 0.000 0.422 37 D N -2.296 118.207 120.400 0.172 0.000 2.178 37 D HA -0.227 4.495 4.640 0.137 0.000 0.202 37 D C 1.889 178.295 176.300 0.177 0.000 0.974 37 D CA 3.101 57.192 54.000 0.150 0.000 0.841 37 D CB -0.172 40.688 40.800 0.101 0.000 0.953 37 D HN -0.386 8.215 8.370 0.160 -0.135 0.478 38 K N -1.354 119.114 120.400 0.114 0.000 2.209 38 K HA -0.256 4.055 4.320 -0.014 0.000 0.204 38 K C 1.874 178.491 176.600 0.028 0.000 1.048 38 K CA 2.019 58.281 56.287 -0.042 0.000 0.940 38 K CB -0.309 31.968 32.500 -0.372 0.000 0.729 38 K HN -0.325 7.857 8.250 0.103 0.130 0.451 39 F N -1.134 118.846 119.950 0.050 0.000 2.216 39 F HA -0.328 4.281 4.527 0.136 0.000 0.300 39 F C -1.149 174.690 175.800 0.065 0.000 1.085 39 F CA 1.642 59.709 58.000 0.112 0.000 1.326 39 F CB 1.114 40.211 39.000 0.162 0.000 1.027 39 F HN -0.709 7.670 8.300 0.363 0.139 0.497 40 L N -10.113 111.129 121.223 0.030 0.000 2.735 40 L HA 0.766 5.297 4.340 -0.101 -0.252 0.258 40 L C -1.952 174.946 176.870 0.048 0.000 0.920 40 L CA -0.365 54.442 54.840 -0.056 0.000 0.958 40 L CB 2.775 44.746 42.059 -0.147 0.000 1.499 40 L HN -0.752 7.438 8.230 0.169 0.141 0.441 41 G N -0.322 108.517 108.800 0.064 0.000 2.519 41 G HA2 0.226 4.146 3.960 -0.066 0.000 0.292 41 G HA3 0.226 4.183 3.960 -0.006 0.000 0.292 41 G C -2.385 172.487 174.900 -0.047 0.000 1.507 41 G CA 0.347 45.442 45.100 -0.009 0.000 0.806 41 G HN -0.515 7.815 8.290 0.066 0.000 0.523 42 R N 0.816 121.164 120.500 -0.252 0.000 2.308 42 R HA 0.023 4.326 4.340 -0.063 0.000 0.305 42 R C -1.117 174.928 176.300 -0.425 0.000 1.053 42 R CA 0.285 56.257 56.100 -0.214 0.000 0.957 42 R CB 1.200 31.397 30.300 -0.171 0.000 1.022 42 R HN 0.295 8.392 8.270 -0.289 0.000 0.461 43 W N 1.656 122.932 121.300 -0.041 0.000 3.031 43 W HA 0.235 4.997 4.660 0.170 0.000 0.337 43 W C -1.419 175.135 176.519 0.057 0.000 1.187 43 W CA -1.436 55.953 57.345 0.074 0.000 1.166 43 W CB 3.140 32.615 29.460 0.024 0.000 1.437 43 W HN 0.847 8.994 8.180 0.118 0.103 0.551 44 Y N -1.487 119.064 120.300 0.419 0.000 2.341 44 Y HA 0.107 4.788 4.550 0.218 0.000 0.337 44 Y C 0.693 176.748 175.900 0.258 0.000 1.014 44 Y CA -0.444 57.816 58.100 0.267 0.000 1.111 44 Y CB 2.020 40.569 38.460 0.149 0.000 1.194 44 Y HN 0.337 9.102 8.280 0.808 0.000 0.462 45 S N 6.298 122.128 115.700 0.217 0.000 3.944 45 S HA -0.159 4.100 4.470 -0.352 0.000 0.215 45 S C -0.889 173.582 174.600 -0.214 0.000 1.220 45 S CA 0.993 59.138 58.200 -0.091 0.000 0.950 45 S CB -1.424 61.773 63.200 -0.005 0.000 1.615 45 S HN 0.144 8.573 8.310 0.199 0.000 0.466 46 A N 2.393 125.024 122.820 -0.315 0.000 2.248 46 A HA 0.309 4.540 4.320 -0.148 0.000 0.316 46 A C -0.637 176.712 177.584 -0.393 0.000 1.101 46 A CA -1.209 50.696 52.037 -0.220 0.000 0.875 46 A CB 1.787 20.768 19.000 -0.030 0.000 1.207 46 A HN -0.075 7.807 8.150 -0.380 0.041 0.504 47 G N -1.618 107.009 108.800 -0.287 0.000 3.276 47 G HA2 -0.314 3.411 3.960 -0.390 0.000 0.540 47 G HA3 -0.314 3.469 3.960 -0.458 -0.098 0.540 47 G C -0.934 173.679 174.900 -0.479 0.000 0.717 47 G CA 0.589 45.440 45.100 -0.414 0.000 1.000 47 G HN 0.263 8.444 8.290 -0.181 0.000 0.509 48 L N 5.017 125.951 121.223 -0.481 0.000 2.436 48 L HA 0.314 4.331 4.340 -0.540 0.000 0.268 48 L C -2.276 174.340 176.870 -0.424 0.000 0.974 48 L CA 0.085 54.611 54.840 -0.524 0.000 0.826 48 L CB 4.296 45.990 42.059 -0.607 0.000 1.291 48 L HN -0.478 7.479 8.230 -0.455 0.000 0.406 49 A N 2.643 125.257 122.820 -0.345 0.000 2.437 49 A HA 1.070 5.494 4.320 -0.150 -0.194 0.293 49 A C -1.979 175.543 177.584 -0.104 0.000 1.038 49 A CA -0.769 51.174 52.037 -0.157 0.000 0.708 49 A CB 3.268 22.290 19.000 0.036 0.000 1.251 49 A HN 0.171 8.085 8.150 -0.393 0.000 0.409 50 S N 2.593 118.282 115.700 -0.017 0.000 2.546 50 S HA 0.514 4.970 4.470 -0.023 0.000 0.272 50 S C -0.674 173.945 174.600 0.031 0.000 1.140 50 S CA -0.844 57.410 58.200 0.090 0.000 0.920 50 S CB 3.756 67.239 63.200 0.471 0.000 1.083 50 S HN -0.068 8.228 8.310 -0.024 0.000 0.476 51 N N 2.925 121.562 118.700 -0.104 0.000 2.166 51 N HA -0.300 4.825 4.740 -0.057 -0.420 0.186 51 N C 0.062 175.599 175.510 0.045 0.000 1.019 51 N CA 2.277 55.284 53.050 -0.072 0.000 0.856 51 N CB 0.174 38.562 38.487 -0.165 0.000 0.993 51 N HN 0.394 8.586 8.380 -0.312 0.000 0.426 52 S N -4.327 111.471 115.700 0.164 0.000 2.598 52 S HA -0.069 4.484 4.470 0.138 0.000 0.267 52 S C -0.826 173.898 174.600 0.207 0.000 1.189 52 S CA -0.556 57.774 58.200 0.217 0.000 1.010 52 S CB 0.525 63.942 63.200 0.361 0.000 1.084 52 S HN -0.287 8.141 8.310 0.212 0.010 0.541 53 S N -0.743 115.064 115.700 0.179 0.000 2.711 53 S HA 0.317 4.886 4.470 0.164 0.000 0.247 53 S C 0.605 175.316 174.600 0.185 0.000 1.079 53 S CA -0.516 57.773 58.200 0.148 0.000 1.050 53 S CB 0.474 63.711 63.200 0.062 0.000 0.885 53 S HN 0.338 8.739 8.310 0.152 0.000 0.498 54 W N 2.575 123.910 121.300 0.059 0.000 2.379 54 W HA -0.260 4.370 4.660 -0.049 0.000 0.307 54 W C 0.401 176.877 176.519 -0.073 0.000 1.200 54 W CA 2.869 60.185 57.345 -0.049 0.000 1.297 54 W CB -0.159 29.211 29.460 -0.149 0.000 1.140 54 W HN -0.113 8.257 8.180 0.428 0.068 0.507 55 F N -4.123 115.993 119.950 0.276 0.000 2.126 55 F HA -0.410 4.179 4.527 0.103 0.000 0.299 55 F C 2.818 178.655 175.800 0.063 0.000 1.096 55 F CA 4.112 62.178 58.000 0.110 0.000 1.255 55 F CB -0.545 38.469 39.000 0.024 0.000 0.997 55 F HN -0.083 8.500 8.300 0.471 0.000 0.479 56 R N -1.448 119.196 120.500 0.240 0.000 2.103 56 R HA -0.344 4.042 4.340 0.078 0.000 0.242 56 R C 2.521 178.873 176.300 0.087 0.000 1.142 56 R CA 3.175 59.343 56.100 0.113 0.000 0.960 56 R CB -0.890 29.456 30.300 0.076 0.000 0.858 56 R HN 0.151 8.578 8.270 0.276 0.009 0.439 57 E N -2.065 118.196 120.200 0.101 0.000 2.333 57 E HA -0.213 4.161 4.350 0.041 0.000 0.198 57 E C 1.288 177.945 176.600 0.095 0.000 1.007 57 E CA 2.312 58.753 56.400 0.070 0.000 0.845 57 E CB -0.682 29.040 29.700 0.036 0.000 0.766 57 E HN -0.566 7.866 8.360 0.129 0.006 0.507 58 K N -3.091 117.386 120.400 0.130 0.000 2.356 58 K HA 0.086 4.510 4.320 0.173 0.000 0.195 58 K C 1.607 178.240 176.600 0.054 0.000 1.037 58 K CA -0.292 56.086 56.287 0.151 0.000 1.014 58 K CB 0.271 32.905 32.500 0.223 0.000 0.815 58 K HN -0.238 7.908 8.250 0.151 0.194 0.507 59 K N 0.533 120.942 120.400 0.015 0.000 2.211 59 K HA -0.245 4.008 4.320 -0.111 0.000 0.204 59 K C 1.223 177.818 176.600 -0.007 0.000 1.047 59 K CA 2.629 58.894 56.287 -0.038 0.000 0.935 59 K CB -0.465 32.020 32.500 -0.025 0.000 0.728 59 K HN -0.339 7.765 8.250 0.049 0.175 0.452 60 A N -2.703 120.132 122.820 0.025 0.000 2.076 60 A HA -0.124 4.209 4.320 0.023 0.000 0.220 60 A C 1.417 179.032 177.584 0.051 0.000 1.160 60 A CA 2.304 54.361 52.037 0.034 0.000 0.653 60 A CB -0.374 18.648 19.000 0.037 0.000 0.801 60 A HN -0.093 8.049 8.150 0.036 0.030 0.455 61 V N -4.341 115.621 119.914 0.079 0.000 2.685 61 V HA -0.001 4.182 4.120 0.104 0.000 0.244 61 V C 0.338 176.501 176.094 0.115 0.000 1.054 61 V CA 0.330 62.706 62.300 0.127 0.000 1.076 61 V CB 0.687 32.646 31.823 0.227 0.000 0.725 61 V HN -0.541 7.531 8.190 0.079 0.165 0.467 62 L N -1.946 119.292 121.223 0.024 0.000 2.975 62 L HA -0.331 3.909 4.340 -0.168 0.000 0.628 62 L C -2.969 173.932 176.870 0.052 0.000 1.006 62 L CA 0.850 55.664 54.840 -0.044 0.000 1.321 62 L CB -0.504 41.560 42.059 0.008 0.000 1.705 62 L HN -0.689 7.448 8.230 -0.022 0.080 0.822 63 Y N -2.046 118.264 120.300 0.018 0.000 2.470 63 Y HA 0.280 4.894 4.550 0.105 0.000 0.341 63 Y C -2.317 173.602 175.900 0.031 0.000 1.021 63 Y CA -3.147 54.973 58.100 0.033 0.000 1.025 63 Y CB 1.918 40.327 38.460 -0.085 0.000 1.266 63 Y HN -0.489 7.405 8.280 -0.644 0.000 0.448 64 M N 3.374 123.147 119.600 0.290 0.000 2.253 64 M HA 0.360 4.933 4.480 0.155 0.000 0.314 64 M C -2.177 174.333 176.300 0.350 0.000 1.019 64 M CA -1.631 53.809 55.300 0.234 0.000 0.932 64 M CB 3.786 36.488 32.600 0.169 0.000 1.606 64 M HN 0.315 8.810 8.290 0.342 0.000 0.430 65 A N 5.904 128.908 122.820 0.306 0.000 2.318 65 A HA 0.291 5.008 4.320 0.360 -0.182 0.324 65 A C -1.746 175.919 177.584 0.136 0.000 1.170 65 A CA -1.814 50.407 52.037 0.307 0.000 0.810 65 A CB 1.667 20.887 19.000 0.365 0.000 1.198 65 A HN 0.314 8.602 8.150 0.229 0.000 0.484 66 K N 4.149 124.560 120.400 0.018 0.000 2.253 66 K HA 0.349 4.619 4.320 -0.196 -0.068 0.277 66 K C -0.631 175.933 176.600 -0.060 0.000 1.053 66 K CA -0.718 55.467 56.287 -0.172 0.000 0.892 66 K CB 1.410 33.654 32.500 -0.427 0.000 1.102 66 K HN 0.916 9.078 8.250 0.035 0.109 0.469 67 T N 7.641 122.213 114.554 0.030 0.000 2.799 67 T HA 0.351 4.848 4.350 0.039 -0.124 0.286 67 T C -1.092 173.660 174.700 0.086 0.000 0.973 67 T CA -0.978 61.168 62.100 0.077 0.000 1.035 67 T CB 0.821 69.778 68.868 0.149 0.000 0.932 67 T HN 0.394 8.682 8.240 0.079 0.000 0.469 68 V N 6.645 126.583 119.914 0.040 0.000 2.569 68 V HA 0.464 4.844 4.120 0.120 -0.188 0.301 68 V C -1.481 174.620 176.094 0.012 0.000 1.044 68 V CA -1.443 60.882 62.300 0.042 0.000 0.874 68 V CB 3.310 35.123 31.823 -0.017 0.000 1.002 68 V HN 0.185 8.353 8.190 0.014 0.031 0.424 69 V N 7.281 127.207 119.914 0.021 0.000 2.348 69 V HA 0.156 4.423 4.120 -0.053 -0.179 0.270 69 V C -2.108 173.928 176.094 -0.097 0.000 1.037 69 V CA -2.103 60.168 62.300 -0.048 0.000 0.872 69 V CB -1.227 30.549 31.823 -0.078 0.000 1.002 69 V HN -0.148 8.099 8.190 0.095 0.000 0.464 70 A N 7.786 130.539 122.820 -0.112 0.000 2.350 70 A HA 0.549 4.750 4.320 -0.199 0.000 0.324 70 A C -2.441 175.027 177.584 -0.193 0.000 1.118 70 A CA -3.593 48.352 52.037 -0.153 0.000 0.783 70 A CB 1.806 20.753 19.000 -0.089 0.000 1.236 70 A HN 0.877 8.881 8.150 -0.084 0.096 0.457 71 P HA 0.099 4.583 4.420 -0.291 -0.238 0.261 71 P C -0.659 176.597 177.300 -0.072 0.000 1.183 71 P CA -0.136 62.820 63.100 -0.240 0.000 0.761 71 P CB -0.230 31.354 31.700 -0.193 0.000 0.785 72 S N 4.774 120.460 115.700 -0.023 0.000 2.745 72 S HA 0.244 4.714 4.470 -0.000 0.000 0.292 72 S C 1.801 176.422 174.600 0.036 0.000 1.133 72 S CA -0.953 57.252 58.200 0.009 0.000 0.998 72 S CB 1.885 65.096 63.200 0.018 0.000 1.087 72 S HN 0.647 8.815 8.310 -0.018 0.131 0.551 73 T N 1.205 115.779 114.554 0.033 0.000 3.085 73 T HA -0.006 4.371 4.350 0.044 0.000 0.263 73 T C 0.806 175.533 174.700 0.045 0.000 1.127 73 T CA 2.722 64.846 62.100 0.039 0.000 1.103 73 T CB -0.064 68.822 68.868 0.029 0.000 0.921 73 T HN 0.373 8.629 8.240 0.026 0.000 0.510 74 E N -0.116 120.113 120.200 0.048 0.000 2.481 74 E HA -0.053 4.324 4.350 0.046 0.000 0.195 74 E C -0.352 176.289 176.600 0.068 0.000 1.047 74 E CA -0.259 56.173 56.400 0.053 0.000 0.867 74 E CB -0.158 29.575 29.700 0.054 0.000 0.858 74 E HN -0.214 8.093 8.360 0.046 0.080 0.513 75 G N -3.197 105.652 108.800 0.082 0.000 2.130 75 G HA2 -0.298 3.732 3.960 0.118 0.000 0.216 75 G HA3 -0.298 3.717 3.960 0.093 0.000 0.216 75 G C -0.673 174.317 174.900 0.149 0.000 0.999 75 G CA -0.253 44.912 45.100 0.108 0.000 0.686 75 G HN -0.482 7.682 8.290 0.076 0.171 0.515 76 G N -1.211 107.671 108.800 0.136 0.000 3.183 76 G HA2 0.744 4.852 3.960 0.248 0.000 0.247 76 G HA3 0.744 4.810 3.960 0.177 0.000 0.247 76 G C -2.476 172.467 174.900 0.072 0.000 1.211 76 G CA -1.001 44.201 45.100 0.170 0.000 0.835 76 G HN -0.751 7.599 8.290 0.101 0.000 0.604 77 L N -3.777 117.477 121.223 0.051 0.000 2.354 77 L HA 0.399 4.712 4.340 -0.151 -0.063 0.269 77 L C -1.702 175.152 176.870 -0.026 0.000 1.005 77 L CA -1.233 53.561 54.840 -0.076 0.000 0.819 77 L CB 3.166 45.132 42.059 -0.154 0.000 1.311 77 L HN -0.409 7.904 8.230 0.137 0.000 0.423 78 N N 1.110 119.776 118.700 -0.056 0.000 2.531 78 N HA 0.529 5.396 4.740 -0.008 -0.132 0.268 78 N C -0.513 174.971 175.510 -0.043 0.000 1.023 78 N CA -0.863 52.169 53.050 -0.030 0.000 0.896 78 N CB 2.154 40.629 38.487 -0.021 0.000 1.233 78 N HN 0.800 9.047 8.380 -0.094 0.077 0.512 79 L N 3.204 124.401 121.223 -0.043 0.000 2.283 79 L HA 0.614 5.203 4.340 -0.031 -0.267 0.287 79 L C -0.559 176.288 176.870 -0.038 0.000 1.073 79 L CA -0.703 54.111 54.840 -0.043 0.000 0.822 79 L CB -0.542 41.480 42.059 -0.063 0.000 1.186 79 L HN -0.154 8.053 8.230 -0.038 0.000 0.436 80 T N 8.242 122.781 114.554 -0.025 0.000 2.743 80 T HA 0.420 4.919 4.350 -0.025 -0.164 0.292 80 T C -0.484 174.212 174.700 -0.006 0.000 0.972 80 T CA 0.461 62.548 62.100 -0.021 0.000 0.967 80 T CB 1.059 69.910 68.868 -0.028 0.000 0.926 80 T HN 1.066 9.179 8.240 -0.022 0.115 0.459 81 S N 8.030 123.740 115.700 0.016 0.000 2.422 81 S HA 0.373 5.102 4.470 0.046 -0.232 0.298 81 S C -0.891 173.758 174.600 0.082 0.000 1.118 81 S CA -1.261 56.975 58.200 0.060 0.000 1.083 81 S CB 0.378 63.636 63.200 0.095 0.000 0.971 81 S HN 0.219 8.534 8.310 0.008 0.000 0.478 82 T N 5.923 120.503 114.554 0.042 0.000 2.791 82 T HA 0.679 5.125 4.350 -0.083 -0.145 0.288 82 T C -0.433 174.291 174.700 0.040 0.000 0.999 82 T CA -1.779 60.304 62.100 -0.029 0.000 0.952 82 T CB 1.477 70.289 68.868 -0.094 0.000 0.938 82 T HN 0.533 8.708 8.240 0.015 0.074 0.444 83 F N 3.974 123.931 119.950 0.012 0.000 2.507 83 F HA 1.126 5.873 4.527 0.065 -0.181 0.327 83 F C -2.780 173.048 175.800 0.047 0.000 1.068 83 F CA -3.178 54.855 58.000 0.055 0.000 0.965 83 F CB 3.288 42.354 39.000 0.110 0.000 1.192 83 F HN 0.083 8.140 8.300 -0.406 0.000 0.476 84 L N 2.618 123.970 121.223 0.215 0.000 2.345 84 L HA 0.814 5.368 4.340 0.010 -0.208 0.274 84 L C -1.603 175.407 176.870 0.235 0.000 0.999 84 L CA -0.872 54.042 54.840 0.123 0.000 0.849 84 L CB 2.887 44.989 42.059 0.071 0.000 1.220 84 L HN 0.017 8.427 8.230 0.300 0.000 0.422 85 R N 5.061 125.720 120.500 0.264 0.000 2.409 85 R HA 0.385 4.864 4.340 0.232 0.000 0.313 85 R C -0.647 175.747 176.300 0.156 0.000 0.953 85 R CA -2.090 54.165 56.100 0.258 0.000 0.849 85 R CB 1.147 31.668 30.300 0.368 0.000 1.171 85 R HN 1.115 9.425 8.270 0.217 0.090 0.458 86 K N 4.890 125.360 120.400 0.117 0.000 3.619 86 K HA -0.434 3.927 4.320 0.069 0.000 0.275 86 K C -1.045 175.591 176.600 0.060 0.000 0.993 86 K CA 0.786 57.121 56.287 0.080 0.000 0.787 86 K CB -2.427 30.120 32.500 0.079 0.000 1.431 86 K HN 0.712 9.152 8.250 0.120 -0.118 0.451 87 N N -6.609 112.122 118.700 0.052 0.000 2.708 87 N HA -0.523 4.235 4.740 0.030 0.000 0.249 87 N C -1.575 173.949 175.510 0.023 0.000 1.097 87 N CA 1.321 54.390 53.050 0.033 0.000 0.710 87 N CB -0.842 37.660 38.487 0.025 0.000 1.032 87 N HN 0.259 8.821 8.380 0.059 -0.147 0.551 88 Q N -2.689 117.129 119.800 0.030 0.000 2.285 88 Q HA 0.194 4.525 4.340 -0.015 0.000 0.269 88 Q C -2.120 173.854 176.000 -0.042 0.000 1.030 88 Q CA -0.604 55.201 55.803 0.003 0.000 0.788 88 Q CB 3.393 32.147 28.738 0.028 0.000 1.266 88 Q HN -0.360 7.820 8.270 0.054 0.122 0.438 89 c N 6.001 124.532 118.600 -0.115 0.000 2.417 89 c HA 0.936 5.559 4.570 -0.292 -0.229 0.324 89 c C -0.839 173.030 174.090 -0.368 0.000 1.240 89 c CA -1.413 54.772 56.329 -0.239 0.000 1.632 89 c CB 1.141 43.557 42.510 -0.156 0.000 2.241 89 c HN 0.643 8.819 8.230 -0.090 0.000 0.499 90 E N 6.010 125.765 120.200 -0.740 0.000 2.336 90 E HA 0.427 4.554 4.350 -0.372 0.000 0.267 90 E C -1.398 174.871 176.600 -0.551 0.000 0.906 90 E CA -1.416 54.580 56.400 -0.674 0.000 0.781 90 E CB 4.117 33.319 29.700 -0.830 0.000 1.261 90 E HN 0.789 8.501 8.360 -1.079 0.000 0.436 91 T N 1.840 116.232 114.554 -0.271 0.000 2.855 91 T HA 0.242 4.496 4.350 -0.161 0.000 0.281 91 T C -0.853 173.811 174.700 -0.059 0.000 1.007 91 T CA -1.029 60.982 62.100 -0.148 0.000 1.009 91 T CB 1.144 69.951 68.868 -0.102 0.000 0.983 91 T HN 0.094 8.207 8.240 -0.211 0.000 0.455 92 K N 4.571 124.963 120.400 -0.015 0.000 2.541 92 K HA 0.261 4.588 4.320 0.012 0.000 0.250 92 K C -2.339 174.257 176.600 -0.007 0.000 0.950 92 K CA -1.296 55.000 56.287 0.016 0.000 0.805 92 K CB 3.013 35.557 32.500 0.073 0.000 1.166 92 K HN -0.066 8.169 8.250 -0.024 0.000 0.430 93 I N 4.761 125.323 120.570 -0.013 0.000 2.377 93 I HA 0.058 4.214 4.170 -0.024 0.000 0.293 93 I C -0.659 175.440 176.117 -0.030 0.000 0.987 93 I CA -0.750 60.538 61.300 -0.020 0.000 1.185 93 I CB 1.246 39.239 38.000 -0.012 0.000 1.341 93 I HN 0.331 8.536 8.210 -0.008 0.000 0.455 94 M N 6.900 126.471 119.600 -0.048 0.000 2.327 94 M HA 0.257 4.703 4.480 -0.057 0.000 0.298 94 M C -2.215 174.070 176.300 -0.024 0.000 1.065 94 M CA -1.093 54.160 55.300 -0.077 0.000 0.916 94 M CB 4.752 37.230 32.600 -0.204 0.000 1.630 94 M HN -0.143 8.121 8.290 -0.043 0.000 0.442 95 V N 2.965 122.900 119.914 0.036 0.000 2.383 95 V HA 0.154 4.496 4.120 0.057 -0.188 0.275 95 V C -1.661 174.531 176.094 0.164 0.000 1.036 95 V CA -1.601 60.749 62.300 0.083 0.000 0.889 95 V CB 0.073 31.948 31.823 0.087 0.000 0.985 95 V HN 0.313 8.532 8.190 0.048 0.000 0.459 96 L N 8.192 129.515 121.223 0.167 0.000 2.305 96 L HA 0.364 4.906 4.340 0.336 0.000 0.284 96 L C -2.150 174.910 176.870 0.318 0.000 1.013 96 L CA -1.237 53.767 54.840 0.273 0.000 0.819 96 L CB 3.025 45.227 42.059 0.238 0.000 1.227 96 L HN 0.290 8.588 8.230 0.115 0.000 0.417 97 Q N 5.248 125.228 119.800 0.300 0.000 2.348 97 Q HA 0.584 5.086 4.340 0.270 0.000 0.271 97 Q C -2.445 173.505 176.000 -0.083 0.000 1.067 97 Q CA -3.330 52.589 55.803 0.195 0.000 0.839 97 Q CB 2.078 30.870 28.738 0.090 0.000 1.354 97 Q HN 0.439 8.870 8.270 0.268 0.000 0.447 98 P HA -0.111 2.616 4.420 -2.822 0.000 0.268 98 P C -1.221 175.771 177.300 -0.514 0.000 1.205 98 P CA 0.325 62.784 63.100 -1.069 0.000 0.771 98 P CB 0.340 31.779 31.700 -0.435 0.000 0.858 99 A N 2.485 125.022 122.820 -0.472 0.000 3.003 99 A HA 0.111 4.357 4.320 -0.123 0.000 0.301 99 A C -0.021 177.523 177.584 -0.067 0.000 1.280 99 A CA -0.959 50.985 52.037 -0.155 0.000 0.973 99 A CB 0.243 19.220 19.000 -0.039 0.000 1.110 99 A HN -0.040 7.687 8.150 -0.704 0.000 0.590 100 G N 0.270 109.011 108.800 -0.097 0.000 3.226 100 G HA2 -0.226 3.709 3.960 -0.041 0.000 0.270 100 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.270 100 G C -0.623 174.257 174.900 -0.033 0.000 1.592 100 G CA -0.218 44.859 45.100 -0.038 0.000 1.055 100 G HN -0.090 8.028 8.290 -0.157 0.078 0.582 101 A N 4.821 127.639 122.820 -0.003 0.000 2.425 101 A HA 0.361 4.666 4.320 -0.026 0.000 0.249 101 A C -2.156 175.380 177.584 -0.080 0.000 1.084 101 A CA -1.746 50.268 52.037 -0.039 0.000 0.781 101 A CB -0.201 18.781 19.000 -0.030 0.000 1.019 101 A HN 0.170 8.346 8.150 0.043 0.000 0.490 102 P HA -0.197 4.464 4.420 0.400 0.000 0.268 102 P C 0.344 177.660 177.300 0.027 0.000 1.208 102 P CA 0.695 63.906 63.100 0.185 0.000 0.777 102 P CB 0.462 32.286 31.700 0.206 0.000 0.875 103 G N 1.072 110.012 108.800 0.233 0.000 2.284 103 G HA2 -0.294 3.693 3.960 0.045 0.000 0.230 103 G HA3 -0.294 3.626 3.960 -0.068 0.000 0.230 103 G C -1.067 174.000 174.900 0.278 0.000 1.021 103 G CA 0.369 45.513 45.100 0.074 0.000 0.619 103 G HN 0.303 8.917 8.290 0.540 0.000 0.510 104 H N 2.006 121.236 119.070 0.267 0.000 2.511 104 H HA 0.581 5.246 4.556 0.180 0.000 0.328 104 H C -2.023 173.466 175.328 0.268 0.000 1.044 104 H CA -2.577 53.596 56.048 0.208 0.000 1.212 104 H CB 0.142 29.963 29.762 0.099 0.000 1.428 104 H HN -0.792 7.393 8.280 0.008 0.099 0.483 105 Y N 2.744 123.151 120.300 0.179 0.000 2.553 105 Y HA 0.321 4.954 4.550 0.139 0.000 0.347 105 Y C -1.563 174.396 175.900 0.097 0.000 1.019 105 Y CA -0.703 57.478 58.100 0.135 0.000 1.032 105 Y CB 4.780 43.314 38.460 0.124 0.000 1.284 105 Y HN -0.113 8.415 8.280 0.413 0.000 0.466 106 T N -1.201 113.452 114.554 0.166 0.000 2.903 106 T HA 0.630 5.043 4.350 -0.031 -0.081 0.299 106 T C -1.945 172.811 174.700 0.093 0.000 1.093 106 T CA -1.907 60.210 62.100 0.028 0.000 1.002 106 T CB 3.123 71.956 68.868 -0.058 0.000 1.127 106 T HN 0.387 8.698 8.240 0.119 0.000 0.488 107 Y N -0.126 120.244 120.300 0.117 0.000 2.409 107 Y HA 0.723 5.404 4.550 0.094 -0.074 0.343 107 Y C -1.341 174.604 175.900 0.076 0.000 0.973 107 Y CA -2.839 55.320 58.100 0.099 0.000 1.064 107 Y CB 2.210 40.733 38.460 0.104 0.000 1.207 107 Y HN -0.184 7.667 8.280 -0.715 0.000 0.452 108 S N 3.020 118.845 115.700 0.208 0.000 2.485 108 S HA 0.133 4.629 4.470 0.044 0.000 0.312 108 S C 0.375 175.090 174.600 0.192 0.000 1.102 108 S CA -0.491 57.783 58.200 0.125 0.000 1.066 108 S CB -0.129 63.119 63.200 0.080 0.000 1.102 108 S HN 0.247 8.685 8.310 0.213 0.000 0.519 109 S N 6.084 121.919 115.700 0.225 0.000 2.562 109 S HA 0.109 4.736 4.470 0.263 0.000 0.281 109 S C -1.300 173.393 174.600 0.155 0.000 1.333 109 S CA -0.256 58.088 58.200 0.240 0.000 1.052 109 S CB 0.435 63.820 63.200 0.309 0.000 0.884 109 S HN -0.364 8.039 8.310 0.155 0.000 0.506 110 P HA -0.007 4.477 4.420 0.106 0.000 0.260 110 P C -1.228 176.207 177.300 0.225 0.000 1.207 110 P CA 1.084 64.264 63.100 0.134 0.000 0.780 110 P CB 0.045 31.806 31.700 0.102 0.000 0.789 111 H N 0.848 119.930 119.070 0.021 0.000 2.886 111 H HA 0.122 4.685 4.556 0.013 0.000 0.259 111 H C -0.638 174.692 175.328 0.003 0.000 1.492 111 H CA 0.384 56.438 56.048 0.011 0.000 1.163 111 H CB 1.401 31.166 29.762 0.005 0.000 1.872 111 H HN 0.026 8.386 8.280 0.133 0.000 0.631 112 S N 1.535 117.213 115.700 -0.037 0.000 2.631 112 S HA 0.005 4.453 4.470 -0.036 0.000 0.217 112 S C -0.254 174.374 174.600 0.047 0.000 0.958 112 S CA 0.220 58.408 58.200 -0.021 0.000 0.920 112 S CB 0.262 63.423 63.200 -0.065 0.000 0.776 112 S HN 0.531 8.738 8.310 -0.171 0.000 0.517 113 G N 0.280 109.134 108.800 0.091 0.000 2.500 113 G HA2 -0.157 3.818 3.960 0.026 0.000 0.227 113 G HA3 -0.157 3.821 3.960 0.030 0.000 0.227 113 G C -1.280 173.627 174.900 0.010 0.000 1.157 113 G CA -0.238 44.887 45.100 0.042 0.000 0.945 113 G HN -0.139 8.156 8.290 0.158 0.089 0.518 114 S N 1.801 117.502 115.700 0.002 0.000 2.422 114 S HA 0.307 4.668 4.470 -0.181 0.000 0.308 114 S C -1.808 172.645 174.600 -0.244 0.000 1.097 114 S CA -0.211 57.893 58.200 -0.160 0.000 1.099 114 S CB 0.994 64.058 63.200 -0.226 0.000 0.976 114 S HN 0.065 8.419 8.310 0.073 0.000 0.471 115 I N 4.731 125.101 120.570 -0.334 0.000 2.447 115 I HA 0.169 4.176 4.170 -0.273 0.000 0.287 115 I C -0.956 174.884 176.117 -0.463 0.000 1.023 115 I CA -0.680 60.428 61.300 -0.321 0.000 1.083 115 I CB 2.414 40.314 38.000 -0.167 0.000 1.245 115 I HN 0.414 8.438 8.210 -0.310 0.000 0.434 116 H N 7.453 126.316 119.070 -0.346 0.000 2.488 116 H HA 0.458 4.893 4.556 -0.202 0.000 0.322 116 H C -1.536 173.505 175.328 -0.480 0.000 1.078 116 H CA -1.029 54.780 56.048 -0.398 0.000 1.260 116 H CB 2.069 31.578 29.762 -0.421 0.000 1.425 116 H HN -0.152 7.826 8.280 -0.505 0.000 0.471 117 S N 3.224 118.866 115.700 -0.097 0.000 2.422 117 S HA 0.170 4.582 4.470 -0.097 0.000 0.298 117 S C -1.519 173.097 174.600 0.027 0.000 1.118 117 S CA -0.754 57.414 58.200 -0.054 0.000 1.083 117 S CB 0.209 63.403 63.200 -0.010 0.000 0.971 117 S HN 0.471 8.775 8.310 -0.010 0.000 0.478 118 V N 7.610 127.564 119.914 0.068 0.000 2.540 118 V HA 0.419 4.630 4.120 0.152 0.000 0.302 118 V C -1.397 174.791 176.094 0.157 0.000 1.035 118 V CA -1.456 60.933 62.300 0.149 0.000 0.873 118 V CB 2.259 34.222 31.823 0.234 0.000 0.992 118 V HN -0.070 8.151 8.190 0.051 0.000 0.428 119 S N 4.976 120.765 115.700 0.148 0.000 2.542 119 S HA 0.571 5.149 4.470 0.180 0.000 0.293 119 S C -1.153 173.518 174.600 0.119 0.000 1.089 119 S CA -1.636 56.649 58.200 0.142 0.000 0.961 119 S CB 2.880 66.121 63.200 0.069 0.000 1.062 119 S HN 0.031 8.444 8.310 0.171 0.000 0.483 120 V N 3.525 123.479 119.914 0.068 0.000 2.333 120 V HA 0.016 4.152 4.120 0.026 0.000 0.274 120 V C 0.254 176.351 176.094 0.004 0.000 1.028 120 V CA -0.171 62.128 62.300 -0.001 0.000 0.851 120 V CB 0.153 31.901 31.823 -0.126 0.000 1.000 120 V HN -0.426 7.821 8.190 0.094 0.000 0.456 121 V N 7.050 126.967 119.914 0.005 0.000 2.231 121 V HA -0.348 3.729 4.120 -0.071 0.000 0.248 121 V C 0.058 176.118 176.094 -0.056 0.000 1.054 121 V CA 3.505 65.770 62.300 -0.057 0.000 1.015 121 V CB 0.489 32.240 31.823 -0.119 0.000 0.638 121 V HN 0.405 8.630 8.190 0.059 0.000 0.444 122 E N -4.583 115.587 120.200 -0.051 0.000 2.380 122 E HA 0.129 4.448 4.350 -0.052 0.000 0.281 122 E C -2.562 174.002 176.600 -0.060 0.000 0.999 122 E CA -0.361 56.007 56.400 -0.053 0.000 0.800 122 E CB 3.431 33.100 29.700 -0.052 0.000 1.228 122 E HN -0.883 7.457 8.360 -0.034 0.000 0.436 123 A N 2.390 125.172 122.820 -0.063 0.000 2.273 123 A HA 0.270 4.537 4.320 -0.088 0.000 0.315 123 A C -1.172 176.371 177.584 -0.068 0.000 1.256 123 A CA -0.999 50.997 52.037 -0.068 0.000 0.851 123 A CB 0.891 19.858 19.000 -0.054 0.000 1.172 123 A HN 0.218 8.339 8.150 -0.048 0.000 0.508 124 N N 3.940 122.522 118.700 -0.197 0.000 2.529 124 N HA -0.051 4.587 4.740 -0.171 0.000 0.278 124 N C -0.044 175.352 175.510 -0.191 0.000 1.146 124 N CA 0.333 53.186 53.050 -0.329 0.000 0.980 124 N CB 1.170 39.015 38.487 -1.071 0.000 1.124 124 N HN -0.096 8.150 8.380 -0.225 0.000 0.458 125 Y N 3.257 123.460 120.300 -0.161 0.000 2.645 125 Y HA 0.031 4.549 4.550 -0.053 0.000 0.307 125 Y C -0.999 174.866 175.900 -0.058 0.000 1.151 125 Y CA 1.009 59.064 58.100 -0.076 0.000 1.291 125 Y CB -0.186 38.253 38.460 -0.036 0.000 1.135 125 Y HN 0.384 8.705 8.280 0.067 0.000 0.523 126 D N 0.351 120.734 120.400 -0.029 0.000 2.805 126 D HA -0.011 4.702 4.640 0.122 0.000 0.271 126 D C -0.386 175.960 176.300 0.076 0.000 1.166 126 D CA 0.993 55.043 54.000 0.084 0.000 1.004 126 D CB 0.695 41.645 40.800 0.251 0.000 1.136 126 D HN 0.089 8.228 8.370 -0.213 0.103 0.444 127 E N -5.224 115.064 120.200 0.148 0.000 3.242 127 E HA -0.001 4.373 4.350 0.040 0.000 0.122 127 E C -2.173 174.633 176.600 0.344 0.000 0.893 127 E CA -0.019 56.485 56.400 0.174 0.000 1.520 127 E CB -0.619 29.174 29.700 0.154 0.000 1.004 127 E HN -0.001 8.424 8.360 0.109 0.000 0.373 128 Y N -5.259 115.109 120.300 0.112 0.000 2.677 128 Y HA 0.518 5.194 4.550 0.210 0.000 0.334 128 Y C -3.107 172.928 175.900 0.226 0.000 1.196 128 Y CA -1.867 56.338 58.100 0.174 0.000 1.059 128 Y CB 1.880 40.416 38.460 0.127 0.000 1.315 128 Y HN -0.937 7.256 8.280 -0.145 0.000 0.455 129 A N -1.658 121.355 122.820 0.321 0.000 2.455 129 A HA 0.394 4.727 4.320 0.021 0.000 0.300 129 A C -2.884 174.825 177.584 0.208 0.000 1.040 129 A CA -0.869 51.253 52.037 0.143 0.000 0.697 129 A CB 3.317 22.304 19.000 -0.021 0.000 1.265 129 A HN 0.353 8.764 8.150 0.435 0.000 0.407 130 L N 1.907 123.221 121.223 0.153 0.000 2.264 130 L HA 0.321 4.881 4.340 0.368 0.000 0.289 130 L C -1.343 175.641 176.870 0.190 0.000 1.044 130 L CA -0.298 54.689 54.840 0.245 0.000 0.807 130 L CB 0.995 43.172 42.059 0.197 0.000 1.192 130 L HN -0.100 8.170 8.230 0.066 0.000 0.425 131 L N 2.681 124.090 121.223 0.309 0.000 2.362 131 L HA 0.459 4.891 4.340 0.153 0.000 0.271 131 L C -2.631 174.477 176.870 0.397 0.000 1.002 131 L CA -1.280 53.717 54.840 0.261 0.000 0.818 131 L CB 4.624 46.822 42.059 0.232 0.000 1.298 131 L HN 0.856 9.236 8.230 0.411 0.096 0.420 132 F N 5.170 125.200 119.950 0.133 0.000 2.507 132 F HA 0.311 5.030 4.527 0.185 -0.081 0.328 132 F C -1.977 173.902 175.800 0.131 0.000 1.136 132 F CA -1.178 56.907 58.000 0.142 0.000 0.930 132 F CB 4.115 43.176 39.000 0.102 0.000 1.166 132 F HN 0.263 8.760 8.300 0.328 0.000 0.436 133 S N 3.679 119.419 115.700 0.067 0.000 2.501 133 S HA 0.323 4.899 4.470 0.177 0.000 0.301 133 S C -1.993 172.687 174.600 0.134 0.000 1.096 133 S CA -0.609 57.670 58.200 0.130 0.000 1.063 133 S CB 2.607 65.886 63.200 0.133 0.000 1.042 133 S HN 0.864 8.964 8.310 -0.156 0.116 0.494 134 R N 4.072 124.676 120.500 0.174 0.000 2.628 134 R HA 0.437 5.007 4.340 0.204 -0.108 0.288 134 R C -1.902 174.531 176.300 0.221 0.000 0.980 134 R CA -1.414 54.802 56.100 0.194 0.000 0.891 134 R CB 4.752 35.150 30.300 0.164 0.000 1.188 134 R HN -0.394 7.974 8.270 0.163 0.000 0.450 135 G N 1.397 110.374 108.800 0.295 0.000 2.658 135 G HA2 0.430 4.580 3.960 0.317 0.000 0.292 135 G HA3 0.430 4.544 3.960 0.257 0.000 0.292 135 G C -0.515 174.530 174.900 0.242 0.000 1.320 135 G CA -0.245 45.027 45.100 0.287 0.000 0.933 135 G HN 0.514 8.890 8.290 0.344 0.121 0.476 136 T N 0.891 115.552 114.554 0.178 0.000 3.067 136 T HA -0.145 4.276 4.350 0.117 0.000 0.261 136 T C 0.052 174.834 174.700 0.137 0.000 1.110 136 T CA 0.990 63.162 62.100 0.120 0.000 1.113 136 T CB 0.357 69.257 68.868 0.054 0.000 0.917 136 T HN 0.031 8.385 8.240 0.189 0.000 0.499 137 K N 0.069 120.564 120.400 0.158 0.000 5.393 137 K HA -0.315 4.055 4.320 0.084 0.000 0.381 137 K C 0.943 177.607 176.600 0.108 0.000 1.015 137 K CA 0.257 56.639 56.287 0.159 0.000 1.190 137 K CB -0.646 32.025 32.500 0.285 0.000 1.752 137 K HN -0.094 8.186 8.250 0.156 0.063 0.409 138 G N 4.233 113.073 108.800 0.066 0.000 2.723 138 G HA2 -0.327 3.657 3.960 0.039 0.000 0.356 138 G HA3 -0.327 3.680 3.960 0.078 0.000 0.356 138 G C -1.387 173.547 174.900 0.056 0.000 1.164 138 G CA 1.219 46.355 45.100 0.060 0.000 0.939 138 G HN 0.115 8.428 8.290 0.037 0.000 0.570 139 P HA -0.028 4.418 4.420 0.044 0.000 0.237 139 P C -0.898 176.434 177.300 0.054 0.000 1.723 139 P CA -1.123 62.007 63.100 0.051 0.000 0.882 139 P CB -1.556 30.173 31.700 0.049 0.000 1.810 140 G N 0.888 109.723 108.800 0.057 0.000 2.323 140 G HA2 -0.363 3.750 3.960 0.062 0.000 0.292 140 G HA3 -0.363 3.625 3.960 0.047 0.000 0.292 140 G C 0.426 175.369 174.900 0.072 0.000 1.040 140 G CA 0.702 45.837 45.100 0.059 0.000 0.942 140 G HN -0.161 8.060 8.290 0.056 0.102 0.506 141 Q N -0.901 118.957 119.800 0.096 0.000 2.365 141 Q HA -0.110 4.277 4.340 0.079 0.000 0.203 141 Q C -0.642 175.428 176.000 0.117 0.000 0.929 141 Q CA 0.073 55.938 55.803 0.104 0.000 0.948 141 Q CB 0.541 29.354 28.738 0.124 0.000 1.043 141 Q HN -0.255 7.967 8.270 0.106 0.111 0.505 142 D N -2.085 118.389 120.400 0.123 0.000 3.617 142 D HA -0.419 4.417 4.640 0.132 -0.117 0.226 142 D C -1.352 175.042 176.300 0.156 0.000 1.125 142 D CA 1.467 55.541 54.000 0.123 0.000 1.083 142 D CB -2.129 38.716 40.800 0.076 0.000 0.833 142 D HN -0.423 7.902 8.370 0.113 0.113 0.399 143 F N 2.080 122.066 119.950 0.061 0.000 2.399 143 F HA 0.037 4.601 4.527 0.061 0.000 0.342 143 F C -0.489 175.344 175.800 0.055 0.000 1.106 143 F CA 0.546 58.582 58.000 0.060 0.000 1.196 143 F CB 2.476 41.512 39.000 0.059 0.000 1.163 143 F HN 0.158 8.538 8.300 0.324 0.115 0.547 144 R N 8.659 128.835 120.500 -0.541 0.000 2.437 144 R HA 0.202 4.509 4.340 -0.056 0.000 0.310 144 R C -2.112 173.937 176.300 -0.419 0.000 0.955 144 R CA -0.787 55.136 56.100 -0.296 0.000 0.851 144 R CB 2.553 32.735 30.300 -0.196 0.000 1.161 144 R HN 0.394 7.999 8.270 -1.108 0.000 0.446 145 M N 5.437 124.937 119.600 -0.167 0.000 2.395 145 M HA 0.514 5.044 4.480 -0.138 -0.134 0.307 145 M C -2.593 173.435 176.300 -0.454 0.000 1.091 145 M CA -1.343 53.880 55.300 -0.129 0.000 0.919 145 M CB 4.965 37.678 32.600 0.188 0.000 1.662 145 M HN 0.887 9.053 8.290 -0.081 0.076 0.440 146 A N 5.570 128.147 122.820 -0.406 0.000 2.330 146 A HA 0.608 4.404 4.320 -0.873 0.000 0.313 146 A C -2.022 175.538 177.584 -0.040 0.000 1.124 146 A CA -1.441 50.336 52.037 -0.433 0.000 0.774 146 A CB 3.023 21.885 19.000 -0.231 0.000 1.198 146 A HN 0.337 8.347 8.150 -0.233 0.000 0.465 147 T N 0.640 115.241 114.554 0.078 0.000 2.863 147 T HA 0.288 4.635 4.350 -0.228 -0.133 0.285 147 T C -1.712 173.048 174.700 0.100 0.000 1.009 147 T CA -1.425 60.666 62.100 -0.016 0.000 0.989 147 T CB 2.648 71.552 68.868 0.060 0.000 1.004 147 T HN 0.882 9.095 8.240 0.139 0.110 0.455 148 L N 4.579 125.686 121.223 -0.194 0.000 2.433 148 L HA 0.394 4.989 4.340 0.230 -0.116 0.256 148 L C -1.638 175.229 176.870 -0.005 0.000 1.063 148 L CA -1.087 53.721 54.840 -0.053 0.000 0.922 148 L CB 0.983 42.804 42.059 -0.396 0.000 1.238 148 L HN 0.375 8.217 8.230 -0.388 0.155 0.466 149 Y N 3.033 123.371 120.300 0.063 0.000 2.397 149 Y HA -0.043 4.685 4.550 0.116 -0.109 0.335 149 Y C -0.338 175.695 175.900 0.221 0.000 1.213 149 Y CA 0.813 58.996 58.100 0.139 0.000 1.391 149 Y CB 0.762 39.309 38.460 0.144 0.000 1.293 149 Y HN -0.537 8.086 8.280 0.572 0.000 0.557 150 S N -0.144 115.768 115.700 0.353 0.000 2.561 150 S HA 0.328 4.984 4.470 0.309 0.000 0.303 150 S C -0.107 174.635 174.600 0.235 0.000 1.110 150 S CA -2.343 56.012 58.200 0.258 0.000 1.034 150 S CB 1.112 64.371 63.200 0.099 0.000 1.010 150 S HN -0.030 8.482 8.310 0.337 0.000 0.482 151 R N 6.396 127.007 120.500 0.185 0.000 2.096 151 R HA -0.091 4.296 4.340 0.078 0.000 0.235 151 R C 1.195 177.438 176.300 -0.096 0.000 1.127 151 R CA 1.327 57.446 56.100 0.031 0.000 0.968 151 R CB 0.238 30.488 30.300 -0.084 0.000 0.861 151 R HN 0.125 8.529 8.270 0.223 0.000 0.440 152 T N -3.156 111.337 114.554 -0.102 0.000 2.689 152 T HA -0.040 4.198 4.350 -0.186 0.000 0.308 152 T C -0.121 174.362 174.700 -0.361 0.000 1.021 152 T CA -0.922 61.067 62.100 -0.185 0.000 0.973 152 T CB 0.962 69.766 68.868 -0.106 0.000 1.113 152 T HN -0.573 7.640 8.240 -0.021 0.015 0.522 153 Q N -1.159 118.445 119.800 -0.326 0.000 2.167 153 Q HA -0.154 3.806 4.340 -0.634 0.000 0.202 153 Q C -0.048 175.805 176.000 -0.246 0.000 0.970 153 Q CA 2.565 58.147 55.803 -0.368 0.000 0.855 153 Q CB 0.273 28.882 28.738 -0.215 0.000 0.911 153 Q HN 0.402 8.535 8.270 -0.228 0.000 0.438 154 T N -6.313 108.137 114.554 -0.173 0.000 2.604 154 T HA 0.080 4.359 4.350 -0.119 0.000 0.267 154 T C -2.239 172.391 174.700 -0.117 0.000 0.923 154 T CA -2.222 59.799 62.100 -0.132 0.000 1.077 154 T CB 1.494 70.285 68.868 -0.128 0.000 1.392 154 T HN -0.424 7.697 8.240 -0.165 0.020 0.531 155 L N -3.599 117.540 121.223 -0.141 0.000 2.409 155 L HA 0.455 4.736 4.340 -0.098 0.000 0.262 155 L C -1.770 174.981 176.870 -0.198 0.000 0.992 155 L CA -0.865 53.891 54.840 -0.139 0.000 0.817 155 L CB 2.680 44.669 42.059 -0.118 0.000 1.350 155 L HN -0.060 8.066 8.230 -0.173 0.000 0.411 156 K N 0.725 121.028 120.400 -0.162 0.000 2.156 156 K HA 0.247 4.456 4.320 -0.185 0.000 0.271 156 K C 0.838 177.339 176.600 -0.165 0.000 0.995 156 K CA -0.908 55.281 56.287 -0.164 0.000 0.890 156 K CB 1.392 33.819 32.500 -0.121 0.000 1.073 156 K HN 0.239 8.409 8.250 -0.134 0.000 0.454 157 D N 4.750 125.044 120.400 -0.177 0.000 2.271 157 D HA -0.397 4.171 4.640 -0.120 0.000 0.207 157 D C 1.428 177.699 176.300 -0.049 0.000 0.983 157 D CA 3.184 57.116 54.000 -0.114 0.000 0.878 157 D CB -0.658 40.087 40.800 -0.092 0.000 0.920 157 D HN 0.582 8.838 8.370 -0.190 0.000 0.479 158 E N -0.719 119.439 120.200 -0.071 0.000 2.072 158 E HA -0.223 4.293 4.350 -0.034 -0.187 0.190 158 E C 1.916 178.466 176.600 -0.084 0.000 0.982 158 E CA 2.399 58.763 56.400 -0.061 0.000 0.803 158 E CB 0.025 29.684 29.700 -0.069 0.000 0.755 158 E HN 0.089 8.317 8.360 -0.094 0.075 0.453 159 L N -0.492 120.651 121.223 -0.133 0.000 2.156 159 L HA -0.187 3.972 4.340 -0.302 0.000 0.208 159 L C 1.803 178.637 176.870 -0.060 0.000 1.095 159 L CA 2.132 56.849 54.840 -0.205 0.000 0.770 159 L CB -0.594 41.308 42.059 -0.261 0.000 0.914 159 L HN -0.209 7.833 8.230 -0.129 0.111 0.439 160 K N -0.803 119.589 120.400 -0.014 0.000 2.148 160 K HA -0.328 4.070 4.320 0.131 0.000 0.204 160 K C 2.171 178.859 176.600 0.147 0.000 1.050 160 K CA 3.023 59.369 56.287 0.098 0.000 0.942 160 K CB -0.349 32.222 32.500 0.118 0.000 0.724 160 K HN 0.699 8.740 8.250 -0.060 0.174 0.446 161 E N -1.117 119.129 120.200 0.077 0.000 2.118 161 E HA -0.321 4.088 4.350 0.098 0.000 0.195 161 E C 2.080 178.745 176.600 0.108 0.000 0.992 161 E CA 3.265 59.713 56.400 0.081 0.000 0.804 161 E CB -0.411 29.310 29.700 0.035 0.000 0.741 161 E HN 0.017 8.201 8.360 0.025 0.191 0.458 162 K N -1.157 119.303 120.400 0.100 0.000 2.097 162 K HA -0.262 4.114 4.320 0.092 0.000 0.206 162 K C 2.361 179.085 176.600 0.207 0.000 1.049 162 K CA 3.018 59.378 56.287 0.120 0.000 0.933 162 K CB -0.252 32.298 32.500 0.083 0.000 0.717 162 K HN -0.640 7.525 8.250 0.056 0.119 0.442 163 F N -2.153 117.870 119.950 0.123 0.000 2.367 163 F HA -0.119 4.572 4.527 0.273 0.000 0.298 163 F C 1.464 177.365 175.800 0.168 0.000 1.094 163 F CA 3.171 61.283 58.000 0.186 0.000 1.409 163 F CB 0.135 39.222 39.000 0.145 0.000 1.064 163 F HN -0.768 7.647 8.300 0.369 0.106 0.528 164 T N 2.588 117.304 114.554 0.270 0.000 2.770 164 T HA -0.319 4.132 4.350 0.167 0.000 0.263 164 T C 1.898 176.660 174.700 0.103 0.000 1.039 164 T CA 4.500 66.699 62.100 0.166 0.000 1.142 164 T CB -0.762 68.188 68.868 0.136 0.000 0.868 164 T HN -0.007 8.257 8.240 0.267 0.136 0.435 165 T N 5.031 119.651 114.554 0.110 0.000 2.720 165 T HA -0.361 4.025 4.350 0.061 0.000 0.268 165 T C 1.759 176.522 174.700 0.105 0.000 1.037 165 T CA 5.204 67.358 62.100 0.089 0.000 1.144 165 T CB -0.168 68.754 68.868 0.090 0.000 0.864 165 T HN 0.228 8.543 8.240 0.126 0.000 0.444 166 F N 1.887 121.806 119.950 -0.050 0.000 2.206 166 F HA -0.203 4.280 4.527 -0.072 0.000 0.298 166 F C 1.133 176.870 175.800 -0.105 0.000 1.090 166 F CA 2.538 60.478 58.000 -0.100 0.000 1.323 166 F CB 0.012 38.904 39.000 -0.179 0.000 1.028 166 F HN -0.581 7.844 8.300 0.226 0.010 0.492 167 S N 1.368 116.956 115.700 -0.185 0.000 2.355 167 S HA -0.311 3.916 4.470 -0.406 0.000 0.222 167 S C 2.163 176.660 174.600 -0.171 0.000 1.031 167 S CA 4.029 62.090 58.200 -0.231 0.000 0.993 167 S CB -0.231 62.945 63.200 -0.040 0.000 0.859 167 S HN -0.216 7.907 8.310 -0.007 0.182 0.453 168 K N 1.607 121.959 120.400 -0.080 0.000 2.148 168 K HA -0.112 4.336 4.320 -0.057 -0.162 0.204 168 K C 1.912 178.464 176.600 -0.079 0.000 1.050 168 K CA 2.174 58.426 56.287 -0.057 0.000 0.942 168 K CB -0.271 32.220 32.500 -0.015 0.000 0.724 168 K HN 0.417 8.529 8.250 -0.035 0.117 0.446 169 A N -1.543 121.219 122.820 -0.096 0.000 1.969 169 A HA -0.121 4.169 4.320 -0.051 0.000 0.218 169 A C 2.038 179.533 177.584 -0.149 0.000 1.169 169 A CA 2.434 54.417 52.037 -0.089 0.000 0.635 169 A CB -0.662 18.316 19.000 -0.036 0.000 0.810 169 A HN -0.382 7.607 8.150 -0.092 0.105 0.445 170 Q N -3.150 116.490 119.800 -0.267 0.000 2.331 170 Q HA -0.054 4.150 4.340 -0.226 0.000 0.203 170 Q C 0.470 176.373 176.000 -0.163 0.000 0.944 170 Q CA 0.245 55.884 55.803 -0.274 0.000 0.892 170 Q CB 0.895 29.362 28.738 -0.453 0.000 0.983 170 Q HN -0.319 7.629 8.270 -0.332 0.124 0.482 171 G N -1.540 107.180 108.800 -0.133 0.000 2.309 171 G HA2 -0.301 3.618 3.960 -0.069 0.000 0.183 171 G HA3 -0.301 3.613 3.960 -0.077 0.000 0.183 171 G C -1.350 173.502 174.900 -0.079 0.000 1.063 171 G CA -0.185 44.863 45.100 -0.086 0.000 0.768 171 G HN -0.388 7.660 8.290 -0.145 0.155 0.490 172 L N -0.657 120.515 121.223 -0.086 0.000 2.370 172 L HA 0.421 4.728 4.340 -0.055 0.000 0.266 172 L C -1.042 175.802 176.870 -0.043 0.000 1.002 172 L CA -0.951 53.849 54.840 -0.065 0.000 0.818 172 L CB 3.633 45.645 42.059 -0.078 0.000 1.325 172 L HN -0.316 7.853 8.230 -0.101 0.000 0.418 173 T N 2.739 117.275 114.554 -0.030 0.000 2.862 173 T HA 0.087 4.427 4.350 -0.016 0.000 0.276 173 T C 0.997 175.688 174.700 -0.015 0.000 0.974 173 T CA -1.865 60.223 62.100 -0.020 0.000 0.966 173 T CB 0.790 69.646 68.868 -0.019 0.000 1.072 173 T HN 0.060 8.281 8.240 -0.032 0.000 0.538 174 E N 0.881 121.072 120.200 -0.015 0.000 2.265 174 E HA -0.346 3.996 4.350 -0.014 0.000 0.196 174 E C 2.160 178.727 176.600 -0.055 0.000 0.996 174 E CA 3.249 59.632 56.400 -0.029 0.000 0.832 174 E CB -0.538 29.143 29.700 -0.030 0.000 0.756 174 E HN 0.503 8.856 8.360 -0.012 0.000 0.491 175 E N -1.486 118.690 120.200 -0.041 0.000 2.333 175 E HA -0.265 4.052 4.350 -0.054 0.000 0.198 175 E C 0.645 177.222 176.600 -0.038 0.000 1.007 175 E CA 1.974 58.349 56.400 -0.041 0.000 0.845 175 E CB -0.474 29.211 29.700 -0.025 0.000 0.766 175 E HN 0.141 8.441 8.360 -0.030 0.042 0.507 176 D N -4.213 116.167 120.400 -0.032 0.000 2.327 176 D HA 0.101 4.848 4.640 -0.016 -0.117 0.205 176 D C -0.698 175.581 176.300 -0.036 0.000 0.989 176 D CA 2.374 56.359 54.000 -0.025 0.000 0.873 176 D CB 1.622 42.409 40.800 -0.022 0.000 0.955 176 D HN -0.528 7.660 8.370 -0.029 0.164 0.515 177 I N -2.713 117.829 120.570 -0.046 0.000 2.441 177 I HA 0.400 4.654 4.170 -0.089 -0.137 0.295 177 I C -1.129 174.847 176.117 -0.236 0.000 0.994 177 I CA -1.093 60.159 61.300 -0.079 0.000 1.144 177 I CB 2.454 40.496 38.000 0.069 0.000 1.314 177 I HN -0.675 7.385 8.210 -0.043 0.124 0.445 178 V N 3.675 123.383 119.914 -0.344 0.000 3.000 178 V HA 0.315 3.932 4.120 -0.838 0.000 0.300 178 V C -2.692 173.108 176.094 -0.490 0.000 1.251 178 V CA -0.941 61.031 62.300 -0.547 0.000 0.972 178 V CB 4.644 36.238 31.823 -0.382 0.000 1.065 178 V HN 0.748 8.750 8.190 -0.314 0.000 0.431 179 F N 5.078 124.934 119.950 -0.155 0.000 2.371 179 F HA 0.385 4.777 4.527 -0.224 0.000 0.363 179 F C -1.071 174.639 175.800 -0.150 0.000 1.122 179 F CA -3.280 54.617 58.000 -0.172 0.000 1.129 179 F CB -0.239 38.679 39.000 -0.138 0.000 1.173 179 F HN 0.051 7.287 8.300 -1.774 0.000 0.489 180 L N 5.467 126.673 121.223 -0.027 0.000 2.462 180 L HA 0.166 4.464 4.340 -0.070 0.000 0.272 180 L C -1.443 175.425 176.870 -0.004 0.000 1.166 180 L CA -2.206 52.595 54.840 -0.064 0.000 0.880 180 L CB 0.475 42.436 42.059 -0.164 0.000 1.142 180 L HN 0.335 8.505 8.230 -0.101 0.000 0.473 181 P HA 0.107 4.537 4.420 0.017 0.000 0.276 181 P C -1.478 175.827 177.300 0.008 0.000 1.244 181 P CA -0.774 62.334 63.100 0.014 0.000 0.801 181 P CB 0.906 32.619 31.700 0.021 0.000 1.006 182 Q N -3.292 116.519 119.800 0.018 0.000 2.719 182 Q HA 0.370 4.747 4.340 0.062 0.000 0.376 182 Q C -1.726 174.300 176.000 0.043 0.000 0.856 182 Q CA -2.467 53.365 55.803 0.048 0.000 1.038 182 Q CB -0.647 28.135 28.738 0.074 0.000 1.418 182 Q HN 0.241 8.514 8.270 0.005 0.000 0.395 183 P HA 0.182 4.614 4.420 0.020 0.000 0.225 183 P C -1.326 176.000 177.300 0.044 0.000 1.830 183 P CA -0.174 62.944 63.100 0.030 0.000 1.051 183 P CB -0.751 30.962 31.700 0.022 0.000 1.929 184 D N 0.990 121.422 120.400 0.053 0.000 2.020 184 D HA -0.005 4.663 4.640 0.047 0.000 0.321 184 D C -1.574 174.761 176.300 0.059 0.000 1.334 184 D CA 0.783 54.818 54.000 0.059 0.000 1.243 184 D CB 2.053 42.900 40.800 0.079 0.000 2.339 184 D HN -0.215 8.147 8.370 0.054 0.040 0.357 185 K N -2.230 118.218 120.400 0.081 0.000 6.691 185 K HA -0.311 4.084 4.320 0.126 0.000 0.741 185 K C 0.191 176.830 176.600 0.065 0.000 2.096 185 K CA 0.673 57.013 56.287 0.088 0.000 1.671 185 K CB -0.458 32.083 32.500 0.069 0.000 1.891 185 K HN -0.116 8.192 8.250 0.097 0.000 0.314 186 c N 1.705 120.343 118.600 0.063 0.000 2.432 186 c HA -0.185 4.398 4.570 0.021 0.000 0.282 186 c C 1.465 175.566 174.090 0.018 0.000 1.388 186 c CA 1.654 57.999 56.329 0.026 0.000 1.777 186 c CB -0.426 42.084 42.510 0.000 0.000 1.882 186 c HN 0.545 8.826 8.230 0.084 0.000 0.520 187 I N -1.349 119.241 120.570 0.033 0.000 3.523 187 I HA -0.068 4.110 4.170 0.012 0.000 0.244 187 I C -0.480 175.654 176.117 0.027 0.000 1.110 187 I CA 0.528 61.842 61.300 0.025 0.000 1.517 187 I CB 0.077 38.094 38.000 0.028 0.000 1.505 187 I HN -0.545 7.651 8.210 0.055 0.046 0.460 188 Q N 0.475 120.298 119.800 0.039 0.000 2.349 188 Q HA -0.159 4.194 4.340 0.021 0.000 0.287 188 Q C -0.511 175.503 176.000 0.023 0.000 1.044 188 Q CA 1.481 57.301 55.803 0.029 0.000 0.918 188 Q CB 0.624 29.381 28.738 0.031 0.000 1.242 188 Q HN -0.552 7.753 8.270 0.057 0.000 0.405 189 E N 0.000 120.209 120.200 0.015 0.000 2.725 189 E HA 0.000 4.358 4.350 0.013 0.000 0.291 189 E CA 0.000 56.407 56.400 0.012 0.000 0.976 189 E CB 0.000 29.708 29.700 0.013 0.000 0.812 189 E HN 0.000 8.367 8.360 0.011 0.000 0.440